Charm++: standalone mode (not using charmrun) Converse/Charm++ Commit ID: v6.4.0-beta1-0-g5776d21 Charm++> scheduler running in netpoll mode. CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 unique compute nodes (8-way SMP). Charm++> cpu topology info is gathered in 0.000 seconds. Info: NAMD 2.9 for MacOSX-x86_64-multicore Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. 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 60400 for multicore-darwin-x86_64 Info: Built Mon Apr 30 14:00:10 CDT 2012 by jim on bogota.ks.uiuc.edu Info: 1 NAMD 2.9 MacOSX-x86_64-multicore 4 Labtop.local tom Info: Running on 4 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00329399 s Info: 2461.73 MB of memory in use based on ps Info: Configuration file is ppmini.conf Info: Working in the current directory /Users/tom/Documents/noorwegen/results_CTH/TM31C_popc128_nocaps TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuration file but will be ignored: Warning: langevinTemp (Langevin) Warning: langevinDamping (Langevin) Warning: LangevinPistonTarget (LangevinPiston) Warning: LangevinPistonPeriod (LangevinPiston) Warning: LangevinPistonDecay (LangevinPiston) Warning: LangevinPistonTemp (LangevinPiston) Warning: StrainRate (LangevinPiston) Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 4000 Info: STEPS PER CYCLE 4 Info: PERIODIC CELL BASIS 1 66.11 0 0 Info: PERIODIC CELL BASIS 2 0 70 0 Info: PERIODIC CELL BASIS 3 0 0 84.1403 Info: PERIODIC CELL CENTER 32.1805 44.0685 44.0365 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 800 steps Info: FIRST LDB TIMESTEP 20 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 0 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME mini.dcd Info: DCD FREQUENCY 250 Info: DCD FIRST STEP 250 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME mini.xst Info: XST FREQUENCY 50 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME mini Info: RESTART FILENAME mini Info: RESTART FREQUENCY 250 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 16.8 Info: ENERGY OUTPUT STEPS 50 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 50 Info: PRESSURE OUTPUT STEPS 50 Info: CONJUGATE GRADIENT MINIMIZATION ACTIVE Info: LINE MINIMIZATION GOAL = 0.001 Info: BABY STEP SIZE = 0.01 Info: TINY STEP SIZE = 1e-06 Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 72 72 88 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_MacOSX-x86_64-multicore.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_MacOSX-x86_64-multicore.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-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1455278541 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB system.pdb Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5120 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.16334 Info: TIME FOR READING PDB FILE: 0.072937 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 36019 ATOMS Info: 29595 BONDS Info: 38936 ANGLES Info: 45425 DIHEDRALS Info: 320 IMPROPERS Info: 29 CROSSTERMS Info: 0 EXCLUSIONS Info: 29326 RIGID BONDS Info: 78728 DEGREES OF FREEDOM Info: 12998 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 12998 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 211356 amu Info: TOTAL CHARGE = 6.82659e-06 e Info: MASS DENSITY = 0.901373 g/cm^3 Info: ATOM DENSITY = 0.0925044 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.27844 s, 2473.14 MB of memory in use Info: Startup phase 0 took 0.00375891 s, 2473.14 MB of memory in use Info: Startup phase 1 took 0.0285089 s, 2479.33 MB of memory in use Info: Startup phase 2 took 0.0033052 s, 2479.61 MB of memory in use Info: Startup phase 3 took 0.00271487 s, 2479.61 MB of memory in use Info: PATCH GRID IS 3 (PERIODIC) BY 4 (PERIODIC) BY 5 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (4) HAS 868 ATOMS Info: Startup phase 4 took 0.013844 s, 2483.04 MB of memory in use Info: PME using 4 and 4 processors for FFT and reciprocal sum. Info: PME USING 1 GRID NODES AND 1 TRANS NODES Info: PME GRID LOCATIONS: 0 1 2 3 Info: PME TRANS LOCATIONS: 0 1 2 3 Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Startup phase 5 took 0.00498104 s, 2483.94 MB of memory in use Info: Startup phase 6 took 0.00443792 s, 2483.94 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.00337195 s, 2484.94 MB of memory in use Info: CREATING 1164 COMPUTE OBJECTS 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: 2.11758e-22 AT 11.9138 Info: RELATIVE IMPRECISION IN SCOR TABLE FORCE: 5.38658e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 9.86076e-32 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 8.63546e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.93038e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 3.08142e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 3.54419e-26 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 5.73011e-14 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 1.61559e-26 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 8.15812e-16 AT 11.9138 Info: useSync: 1 useProxySync: 0 Info: Startup phase 8 took 0.00524712 s, 2485.75 MB of memory in use Info: Startup phase 9 took 0.00304294 s, 2485.75 MB of memory in use Info: Startup phase 10 took 0.00374603 s, 2493.26 MB of memory in use Info: Finished startup at 1.3554 s, 2493.26 MB of memory in use TCL: Original numsteps 4000 will be ignored. TCL: Minimizing for 4000 steps PRESSURE: 0 1.19907e+12 -9.45411e+11 4.75398e+11 -9.45411e+11 3.04439e+12 -1.5615e+12 4.75398e+11 -1.5615e+12 1.31956e+12 GPRESSURE: 0 1.19907e+12 -9.45411e+11 4.75398e+11 -9.45411e+11 3.04439e+12 -1.5615e+12 4.75398e+11 -1.5615e+12 1.31956e+12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1352.4627 9850.1606 6850.5930 69.1015 -76191.4488 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 389376.0663 9999999999.9999 9999999999.9999 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 1675 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 2.6006e+11 2.02981e+11 1.26735e+10 2.02981e+11 2.01768e+11 -6.02771e+09 1.26735e+10 -6.02771e+09 8.5333e+10 GPRESSURE: 1 2.6006e+11 2.02981e+11 1.26735e+10 2.02981e+11 2.01768e+11 -6.02772e+09 1.26735e+10 -6.02771e+09 8.5333e+10 ENERGY: 1 1994.9873 10154.2023 6860.5436 75.2392 -74227.7277 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 389376.0663 9999999999.9999 9999999999.9999 MINIMIZER SLOWLY MOVING 1444 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 1.24675e+11 8.50791e+10 7.22531e+09 8.50791e+10 6.9322e+10 1.48296e+10 7.22531e+09 1.48296e+10 3.03606e+10 GPRESSURE: 2 1.24675e+11 8.50791e+10 7.22531e+09 8.50791e+10 6.9322e+10 1.48296e+10 7.22531e+09 1.48296e+10 3.03607e+10 ENERGY: 2 3536.8663 10995.9480 6884.2240 84.8226 -73011.7460 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 389376.0663 9999999999.9999 9999999999.9999 MINIMIZER SLOWLY MOVING 1174 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 3.42899e+10 1.60287e+10 1.89157e+09 1.60287e+10 7.07535e+10 -2.80242e+09 1.89157e+09 -2.80242e+09 2.08488e+10 GPRESSURE: 3 3.42899e+10 1.60287e+10 1.89157e+09 1.60287e+10 7.07535e+10 -2.80242e+09 1.89157e+09 -2.80242e+09 2.08488e+10 ENERGY: 3 5648.2965 12188.1135 6916.2060 106.6892 -72341.4158 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 389376.0663 9999999999.9999 9999999999.9999 LDB: ============= START OF LOAD BALANCING ============== 2.15907 LDB: ============== END OF LOAD BALANCING =============== 2.15911 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.15983 MINIMIZER SLOWLY MOVING 923 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 3.0896e+10 -5.68057e+10 -2.95961e+10 -5.68057e+10 1.291e+11 6.41739e+10 -2.95961e+10 6.41739e+10 3.53906e+10 GPRESSURE: 4 3.0896e+10 -5.68057e+10 -2.95961e+10 -5.68057e+10 1.291e+11 6.41739e+10 -2.95961e+10 6.41739e+10 3.53906e+10 ENERGY: 4 8054.0689 13519.3826 6949.5927 146.9686 -72047.6114 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 389376.0663 9999999999.9999 9999999999.9999 MINIMIZER SLOWLY MOVING 651 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 7.36633e+09 -5.58309e+09 -5.41757e+09 -5.58309e+09 4.99377e+09 4.80436e+09 -5.41757e+09 4.80436e+09 1.19075e+10 GPRESSURE: 5 7.36634e+09 -5.58309e+09 -5.41757e+09 -5.58309e+09 4.99377e+09 4.80436e+09 -5.41757e+09 4.80436e+09 1.19075e+10 ENERGY: 5 10512.8790 14858.1698 6973.7015 168.7201 -71938.6492 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 8089191983.4824 8089201478.5714 389376.0663 8089191983.4824 8089201478.5714 MINIMIZER SLOWLY MOVING 448 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 2.10186e+08 6.28022e+08 5.14716e+08 6.28022e+08 1.72371e+10 1.82758e+10 5.14716e+08 1.82758e+10 1.97088e+10 GPRESSURE: 6 2.10194e+08 6.28024e+08 5.14716e+08 6.28024e+08 1.72371e+10 1.82758e+10 5.14716e+08 1.82758e+10 1.97088e+10 ENERGY: 6 12852.2439 16130.0324 6994.2760 191.3462 -71819.6026 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 389376.0663 9999999999.9999 9999999999.9999 MINIMIZER SLOWLY MOVING 304 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 7 1.69958e+08 -1.00946e+09 -8.40835e+08 -1.00946e+09 6.16864e+09 5.134e+09 -8.40835e+08 5.134e+09 4.40187e+09 GPRESSURE: 7 1.69965e+08 -1.00946e+09 -8.40836e+08 -1.00946e+09 6.16865e+09 5.134e+09 -8.40838e+08 5.134e+09 4.40188e+09 ENERGY: 7 14965.2308 17147.0214 7022.8514 212.0327 -71724.7746 5014635777.8189 0.0000 0.0000 0.0000 5014603400.1806 0.0000 5014603400.1806 5014603400.1806 0.0000 3580156923.2140 3580165004.9301 389376.0663 3580156923.2140 3580165004.9301 MINIMIZER SLOWLY MOVING 209 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 8 3.73268e+06 -5.45822e+06 -5.89583e+06 -5.45822e+06 2.83376e+07 1.54862e+07 -5.89583e+06 1.54862e+07 2.90491e+07 GPRESSURE: 8 3.73964e+06 -5.45708e+06 -5.8963e+06 -5.45739e+06 2.83459e+07 1.5487e+07 -5.89694e+06 1.54858e+07 2.90574e+07 ENERGY: 8 16800.8827 18084.6805 7050.3269 218.0416 -71766.6838 28512593.8205 0.0000 0.0000 0.0000 28482981.0684 0.0000 28482981.0684 28482981.0684 0.0000 20373125.9716 20380978.4875 389376.0663 20373125.9716 20380978.4875 MINIMIZER SLOWLY MOVING 128 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 9 1.84497e+06 -233969 -478942 -233969 1.33572e+06 -162850 -478942 -162850 1.8242e+06 GPRESSURE: 9 1.85104e+06 -232898 -479265 -233052 1.34395e+06 -162160 -480083 -162849 1.83179e+06 ENERGY: 9 18350.4099 18870.4756 7057.2978 222.9287 -71791.4368 2316200.9123 0.0000 0.0000 0.0000 2288910.5875 0.0000 2288910.5875 2288910.5875 0.0000 1668293.1688 1675592.8668 389376.0663 1668293.1688 1675592.8668 MINIMIZER SLOWLY MOVING 84 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 10 373817 -9518.56 -57755 -9518.56 353065 -1130.19 -57755 -1130.19 470322 GPRESSURE: 10 379110 -8932.14 -58642 -8194.24 360829 -252.289 -59145.3 -1813.79 477206 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 19490.8836 19427.2272 7064.4939 235.0132 -71761.8448 539345.8929 0.0000 0.0000 0.0000 513801.6661 0.0000 513801.6661 513801.6661 0.0000 399067.8911 405715.0499 389376.0663 399067.8911 405715.0499 MINIMIZER SLOWLY MOVING 54 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 11 221760 -5961.37 -28633.3 -5961.37 250179 49624 -28633.3 49624 315389 GPRESSURE: 11 226485 -5664.03 -29078.5 -4859.22 258264 50079.2 -29763.3 49550.6 321840 ENERGY: 11 20092.4640 19774.7628 7069.2524 238.6066 -71761.2702 348341.5015 0.0000 0.0000 0.0000 323755.3171 0.0000 323755.3171 323755.3171 0.0000 262442.7154 268863.0272 389376.0663 262442.7154 268863.0272 MINIMIZER SLOWLY MOVING 42 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 12 197663 -5251.75 -17126.3 -5251.75 223533 42382.1 -17126.3 42382.1 254839 GPRESSURE: 12 202256 -5237.38 -17551.3 -3922.51 231098 43332 -18096.2 42875.1 260680 ENERGY: 12 20617.8848 20091.4512 7070.7649 236.3997 -71758.6397 296630.8489 0.0000 0.0000 0.0000 272888.7098 0.0000 272888.7098 272888.7098 0.0000 225344.9542 231344.7777 389376.0663 225344.9542 231344.7777 MINIMIZER SLOWLY MOVING 20 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 13 192220 -405.093 -8498.1 -405.093 209473 22568.2 -8498.1 22568.2 216776 GPRESSURE: 13 196745 -353.553 -8851.47 749.452 216562 23559.4 -9597.1 22730.6 222631 ENERGY: 13 20971.7275 20261.2264 7070.7860 236.3997 -71758.7588 269896.0445 0.0000 0.0000 0.0000 246677.4253 0.0000 246677.4253 246677.4253 0.0000 206156.0681 211979.1819 389376.0663 206156.0681 211979.1819 MINIMIZER SLOWLY MOVING 6 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 14 190675 3490.57 -3376.08 3490.57 195426 6534.28 -3376.08 6534.28 196955 GPRESSURE: 14 195081 3335.9 -3604.84 4687.28 202585 7494.93 -3965.97 6717.57 202723 ENERGY: 14 20992.8958 20261.9547 7071.2931 236.3997 -71758.9362 253373.2867 0.0000 0.0000 0.0000 230176.8937 0.0000 230176.8937 230176.8937 0.0000 194351.9327 200129.6090 389376.0663 194351.9327 200129.6090 MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 15 190495 3998.8 -2993.58 3998.8 193809 4740.72 -2993.58 4740.72 195003 GPRESSURE: 15 194766 4055.78 -3275.54 5133.47 200682 5744.8 -3808.56 4308.47 200856 ENERGY: 15 21108.2472 20319.1204 7071.5591 236.3997 -71758.7624 251660.8772 0.0000 0.0000 0.0000 228637.4412 0.0000 228637.4412 228637.4412 0.0000 193102.1823 198767.9722 389376.0663 193102.1823 198767.9722 MINIMIZER SLOWLY MOVING 1 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 16 190481 4049.4 -2948.88 4049.4 193607 4581.79 -2948.88 4581.79 194846 GPRESSURE: 16 194775 4138.98 -3211.18 5088.08 200369 5502.35 -3852.49 4020.22 200628 ENERGY: 16 21112.2408 20311.4333 7071.6954 236.3997 -71758.6064 251484.1009 0.0000 0.0000 0.0000 228457.2636 0.0000 228457.2636 228457.2636 0.0000 192977.9744 198590.6542 389376.0663 192977.9744 198590.6542 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.92249e+09 TO 2.92249e+06 PRESSURE: 17 188468 3947.67 -2908.07 3947.67 191485 4514.63 -2908.07 4514.63 192633 GPRESSURE: 17 192502 4012.16 -3185.39 4968.15 197974 5405.06 -3778.19 3981.61 198161 ENERGY: 17 21122.7789 20313.7703 7071.5972 236.4626 -71765.4722 248569.1190 0.0000 0.0000 0.0000 225548.2559 0.0000 225548.2559 225548.2559 0.0000 190862.1541 196212.3328 389376.0663 190862.1541 196212.3328 PRESSURE: 18 186492 3848.44 -2868.23 3848.44 189403 4449.37 -2868.23 4449.37 190462 GPRESSURE: 18 190273 3888.45 -3159.37 4851.09 195627 5310.49 -3706.43 3944.06 195744 ENERGY: 18 21133.5098 20316.2059 7071.5030 236.5279 -71772.3809 245709.0829 0.0000 0.0000 0.0000 222694.4486 0.0000 222694.4486 222694.4486 0.0000 188785.7687 193881.3787 389376.0663 188785.7687 193881.3787 PRESSURE: 19 182647 3657.13 -2791.34 3657.13 185355 4324.38 -2791.34 4324.38 186242 GPRESSURE: 19 185944 3649.94 -3106.75 4625.17 191070 5129.22 -3570.16 3871.91 191056 ENERGY: 19 21155.5491 20321.3734 7071.3264 236.6654 -71786.3064 240148.7586 0.0000 0.0000 0.0000 217147.3664 0.0000 217147.3664 217147.3664 0.0000 184747.6542 189356.8218 389376.0663 184747.6542 189356.8218 LDB: ============= START OF LOAD BALANCING ============== 4.94035 LDB: Largest compute 8 load 0.097697 is 4.0% of average load 2.423063 LDB: Average compute 0.007502 is 0.3% of average load 2.423063 LDB: Partitioning computes with target load 0.242306 LDB: Increased migratable compute count from 1140 to 1140 LDB: Largest unpartitionable compute is 0.007927 LDB: ============== END OF LOAD BALANCING =============== 4.94152 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.94195 PRESSURE: 20 175359 3301.44 -2648.31 3301.44 177699 4094.66 -2648.31 4094.66 178261 GPRESSURE: 20 177770 3206.53 -3000.27 4204.36 182482 4795.61 -3324.41 3738.38 182227 Info: Initial time: 4 CPUs 0.176971 s/step 2.04827 days/ns 2566.73 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 21201.9293 20332.8948 7071.0208 236.9684 -71814.4421 229633.5314 0.0000 0.0000 0.0000 206661.9025 0.0000 206661.9025 206661.9025 0.0000 177106.4118 180826.2730 389376.0663 177106.4118 180826.2730 PRESSURE: 21 162245 2685.96 -2400.75 2685.96 163971 3704.54 -2400.75 3704.54 163954 GPRESSURE: 21 163158 2440.08 -2787.77 3474.73 167175 4227.7 -2923.43 3507.07 166517 ENERGY: 21 21303.8326 20360.6961 7070.6032 237.6891 -71872.0218 210783.8055 0.0000 0.0000 0.0000 187884.6048 0.0000 187884.6048 187884.6048 0.0000 163390.2877 165616.7568 389376.0663 163390.2877 165616.7568 PRESSURE: 22 140851 1762.87 -2035.79 1762.87 141703 3129.32 -2035.79 3129.32 140747 GPRESSURE: 22 139600 1296.08 -2396.87 2381.77 142605 3389.15 -2391.82 3145.06 141360 ENERGY: 22 21543.6970 20435.4332 7070.5694 239.6078 -71991.1021 180239.4023 0.0000 0.0000 0.0000 157537.6076 0.0000 157537.6076 157537.6076 0.0000 141100.1296 141188.4929 389376.0663 141100.1296 141188.4929 PRESSURE: 23 111787 742.948 -1712.78 742.948 111655 2441.04 -1712.78 2441.04 109352 GPRESSURE: 23 108262 69.7011 -1871.74 1210.59 110033 2399.23 -2020.38 2609.82 108019 ENERGY: 23 22163.5160 20662.3056 7073.8415 245.5055 -72238.8151 139189.6084 0.0000 0.0000 0.0000 117095.9618 0.0000 117095.9618 117095.9618 0.0000 110931.3668 108771.0849 389376.0663 110931.3668 108771.0849 LDB: ============= START OF LOAD BALANCING ============== 5.68282 LDB: ============== END OF LOAD BALANCING =============== 5.68284 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.6837 PRESSURE: 24 85571.1 621.448 -2667.6 621.448 83954.9 1567.16 -2667.6 1567.16 79659.1 GPRESSURE: 24 81857.2 503.797 -2413.4 1439.31 81284.2 1241.55 -3705.62 1137.3 77759.3 ENERGY: 24 23929.8529 21434.5851 7092.6197 266.8737 -72746.3280 102197.4576 0.0000 0.0000 0.0000 82175.0612 0.0000 82175.0612 82175.0612 0.0000 83061.6777 80300.2712 389376.0663 83061.6777 80300.2712 PRESSURE: 25 152500 21157.9 -48152.7 21157.9 112922 -7891.81 -48152.7 -7891.81 114351 GPRESSURE: 25 203020 61196.5 -59334.6 42461 133527 -18265.4 -86895.7 -36895.8 124603 ENERGY: 25 29295.2563 24318.0402 7172.1676 362.7851 -73700.2916 166511.5864 0.0000 0.0000 0.0000 153959.5439 0.0000 153959.5439 153959.5439 0.0000 126591.0884 153716.2522 389376.0663 126591.0884 153716.2522 LINE MINIMIZER BRACKET: DX 6.4e-05 0.000128 DU -34920.9 71784.5 DUDX -9.48986e+08 -2.24241e+08 1.93616e+09 PRESSURE: 26 83417 1010.58 -3582.38 1010.58 80984 1240.02 -3582.38 1240.02 76155.4 GPRESSURE: 26 80677.6 1543.1 -3273.45 2159.79 78666.6 815.11 -5295.89 242.336 74553.3 ENERGY: 26 24554.7981 21735.5591 7100.4867 275.7087 -72889.9244 98695.4893 0.0000 0.0000 0.0000 79472.1174 0.0000 79472.1174 79472.1174 0.0000 80185.4655 77965.8339 389376.0663 80185.4655 77965.8339 LINE MINIMIZER BRACKET: DX 1.82807e-05 0.000109719 DU -2702.94 74487.4 DUDX -2.24241e+08 -7.20641e+07 1.93616e+09 PRESSURE: 27 83187.6 1370.39 -4385.35 1370.39 80053 989.752 -4385.35 989.752 74922.5 GPRESSURE: 27 81389.1 2519.86 -4080.33 2809.71 78102.3 476.461 -6735.66 -526.897 73593.8 ENERGY: 27 24954.0804 21933.7183 7105.7284 281.6733 -72975.2240 97885.2574 0.0000 0.0000 0.0000 79185.2337 0.0000 79185.2337 79185.2337 0.0000 79387.6701 77695.0600 389376.0663 79387.6701 77695.0600 LINE MINIMIZER BRACKET: DX 1.09719e-05 9.87473e-05 DU -286.884 74774.3 DUDX -7.20641e+07 2.03114e+07 1.93616e+09 PRESSURE: 28 83166.5 1282.16 -4189.61 1282.16 80202.6 1048.87 -4189.61 1048.87 75136.1 GPRESSURE: 28 81134.1 2277.95 -3880.44 2650.68 78160.5 557.582 -6381.28 -339.569 73741 ENERGY: 28 24865.2758 21889.2732 7104.5487 280.3254 -72956.6139 97978.3583 0.0000 0.0000 0.0000 79161.1676 0.0000 79161.1676 79161.1676 0.0000 79501.7253 77678.5238 389376.0663 79501.7253 77678.5238 LINE MINIMIZER BRACKET: DX 8.57349e-06 2.39844e-06 DU -310.95 24.0661 DUDX -7.20641e+07 -195829 2.03114e+07 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.41718e+09 TO 2.41718e+06 PRESSURE: 29 77951.9 180.949 -1657.34 180.949 77769.1 1519.1 -1657.34 1519.1 71837 GPRESSURE: 29 73599.7 -433.56 -1240.64 900.444 74836.5 1146.37 -2034.64 1382.65 70038.5 ENERGY: 29 24731.0031 21829.1377 7103.2998 279.3762 -72959.0509 92918.7772 0.0000 0.0000 0.0000 73902.5432 0.0000 73902.5432 73902.5432 0.0000 75852.6679 72824.8828 389376.0663 75852.6679 72824.8828 PRESSURE: 30 76148.9 -203.358 -1226.1 -203.358 75975.5 1611.81 -1226.1 1611.81 70292 GPRESSURE: 30 71441.8 -980.728 -818.141 219.647 72541.5 1299.28 -1431.29 1555.61 68255.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 24599.0552 21769.2169 7102.2966 279.2241 -72966.6650 90559.9850 0.0000 0.0000 0.0000 71343.1128 0.0000 71343.1128 71343.1128 0.0000 74138.7925 70746.2192 389376.0663 74138.7925 70746.2192 PRESSURE: 31 75453.8 -1089.29 -1036.71 -1089.29 73496.2 1596.51 -1036.71 1596.51 68061.3 GPRESSURE: 31 70542.7 -1823.19 -697.923 -962.018 69468.4 1349.75 -1172.34 1559.56 65705.9 ENERGY: 31 24336.7523 21648.2654 7100.8671 281.7620 -72989.7016 88111.4766 0.0000 0.0000 0.0000 68489.4217 0.0000 68489.4217 68489.4217 0.0000 72337.1176 68572.3137 389376.0663 72337.1176 68572.3137 PRESSURE: 32 93814.6 -15125.7 4598.84 -15125.7 78601.7 -2103.26 4598.84 -2103.26 66456 GPRESSURE: 32 89320.9 -14556.5 4583.53 -15514.3 73316.3 -2136.62 4598.16 -1783.29 63702.5 ENERGY: 32 23820.8944 21409.1495 7098.9954 300.6161 -73050.9888 98452.8031 0.0000 0.0000 0.0000 78031.4697 0.0000 78031.4697 78031.4697 0.0000 79624.0965 75446.5710 389376.0663 79624.0965 75446.5710 LINE MINIMIZER BRACKET: DX 8e-06 1.6e-05 DU -2853.69 9542.05 DUDX -5.22044e+08 -1.81906e+08 1.847e+09 PRESSURE: 33 75882.7 -1517.16 -977.793 -1517.16 73145 1562.29 -977.793 1562.29 67628.7 GPRESSURE: 33 70964 -2204.15 -661.744 -1435.77 69012.6 1328.55 -1107.67 1531.11 65217.9 ENERGY: 33 24275.3587 21619.8138 7100.6066 282.9715 -72996.0519 87962.5069 0.0000 0.0000 0.0000 68245.2056 0.0000 68245.2056 68245.2056 0.0000 72218.8348 68398.1455 389376.0663 72218.8348 68398.1455 LINE MINIMIZER BRACKET: DX 1.86981e-06 1.41302e-05 DU -244.216 9786.26 DUDX -1.81906e+08 -7.59547e+07 1.847e+09 PRESSURE: 34 76412.7 -1947.36 -903.348 -1947.36 72960.3 1519.25 -903.348 1519.25 67321.3 GPRESSURE: 34 71496.2 -2587.94 -606.368 -1898.87 68750.8 1295.85 -1029.41 1494.3 64871.8 ENERGY: 34 24228.9651 21598.3300 7100.4219 284.0527 -73001.0098 87992.6034 0.0000 0.0000 0.0000 68203.3634 0.0000 68203.3634 68203.3634 0.0000 72231.4178 68372.9328 389376.0663 72231.4178 68372.9328 LINE MINIMIZER BRACKET: DX 1.41302e-06 1.27172e-05 DU -41.8423 9828.11 DUDX -7.59547e+07 1.91791e+07 1.847e+09 PRESSURE: 35 76293.1 -1854.3 -920.698 -1854.3 72990.4 1529.24 -920.698 1529.24 67380.3 GPRESSURE: 35 71375.6 -2504.83 -619.829 -1799.4 68796 1303.75 -1047.5 1502.9 64938.2 ENERGY: 35 24238.0815 21602.5498 7100.4575 283.8287 -73000.0241 87975.9189 0.0000 0.0000 0.0000 68200.8123 0.0000 68200.8123 68200.8123 0.0000 72221.2667 68369.9550 389376.0663 72221.2667 68369.9550 LINE MINIMIZER BRACKET: DX 1.1353e-06 2.77719e-07 DU -44.3934 2.5511 DUDX -7.59547e+07 -697333 1.91791e+07 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.02956e+09 TO 1.02956e+06 PRESSURE: 36 70978 -67.5897 -1000.4 -67.5897 70863.7 1524.87 -1000.4 1524.87 66153.5 GPRESSURE: 36 65992.5 -833.562 -712.74 12.7084 66674.9 1300.08 -1107.16 1538.88 63618.6 ENERGY: 36 23956.7974 21447.1998 7097.4651 279.4202 -73045.5277 83991.4635 0.0000 0.0000 0.0000 63726.8182 0.0000 63726.8182 63726.8182 0.0000 69331.6942 65428.6503 389376.0663 69331.6942 65428.6503 PRESSURE: 37 69261.1 210.083 -1047.4 210.083 69527.2 1506.08 -1047.4 1506.08 65022.8 GPRESSURE: 37 64273.6 -524.723 -799.732 302.234 65307.6 1302.22 -1135.96 1554.54 62410 ENERGY: 37 23682.5973 21293.4384 7094.5028 275.4097 -73089.2314 82094.2639 0.0000 0.0000 0.0000 61350.9806 0.0000 61350.9806 61350.9806 0.0000 67937.0493 63997.0630 389376.0663 67937.0493 63997.0630 PRESSURE: 38 66885.2 442.567 -1130.87 442.567 67513.6 1418.31 -1130.87 1418.31 63025.3 GPRESSURE: 38 61915.9 -220.175 -958.595 648.855 63366.6 1327.81 -1199.6 1506.09 60287.2 ENERGY: 38 23132.7836 21000.7131 7088.7574 268.7185 -73174.6804 79223.3855 0.0000 0.0000 0.0000 57539.6776 0.0000 57539.6776 57539.6776 0.0000 65808.0464 61856.5702 389376.0663 65808.0464 61856.5702 PRESSURE: 39 63422.4 1679.37 -1365.13 1679.37 66137 677.745 -1365.13 677.745 60037.5 GPRESSURE: 39 58904.1 1571.93 -974.093 3004.86 63236 1496.15 -1577.49 644.465 57075.5 ENERGY: 39 21985.3154 20506.7664 7079.2236 261.4741 -73343.2942 75805.3800 0.0000 0.0000 0.0000 52294.8653 0.0000 52294.8653 52294.8653 0.0000 63198.9818 59738.5384 389376.0663 63198.9818 59738.5384 LDB: ============= START OF LOAD BALANCING ============== 8.54674 LDB: Largest compute 8 load 0.094890 is 3.9% of average load 2.447623 LDB: Average compute 0.007524 is 0.3% of average load 2.447623 LDB: TIME 8.55058 LOAD: AVG 2.44762 MAX 2.79077 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 None MEM: 2566.79 MB LDB: TIME 8.55486 LOAD: AVG 2.44762 MAX 2.49164 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 TorusLB MEM: 2566.79 MB LDB: ============== END OF LOAD BALANCING =============== 8.55671 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8.5616 PRESSURE: 40 58180 1227.07 -1541.81 1227.07 58205 906.04 -1541.81 906.04 62393.5 GPRESSURE: 40 54407.2 715.721 -1804.31 1205.26 54255.3 660.032 -5964.05 3939.47 63040.4 Info: Initial time: 4 CPUs 0.180363 s/step 2.08753 days/ns 2561.29 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 20388.8354 19601.2173 7073.9441 273.1596 -73700.6437 71418.6750 0.0000 0.0000 0.0000 45055.1876 0.0000 45055.1876 45055.1876 0.0000 59592.8314 57234.3153 389376.0663 59592.8314 57234.3153 PRESSURE: 41 54306.7 1755.48 453.93 1755.48 57663.7 -2144.93 453.93 -2144.93 58531.6 GPRESSURE: 41 51502.3 1535.49 1006.06 1630.77 55660.3 -4047.42 1712.55 -2623.52 58439.1 ENERGY: 41 23114.7328 18026.0494 7051.7135 347.4422 -74447.9076 69871.5724 0.0000 0.0000 0.0000 43963.6028 0.0000 43963.6028 43963.6028 0.0000 56833.9902 55200.5812 389376.0663 56833.9902 55200.5812 Warning: Low global exclusion count! (113935 vs 113936) Warning: This warning is not unusual during minimization. Warning: Increasing pairlistdist or cutoff may avoid this. PRESSURE: 42 882221 -498437 309428 -498437 586828 -309982 309428 -309982 1.85621e+06 GPRESSURE: 42 877884 -481046 331789 -485516 607961 -344442 357861 -387764 1.92425e+06 ENERGY: 42 54687.5426 16168.6548 7033.8340 460.9556 -75872.2132 1551004.4268 0.0000 0.0000 0.0000 1553483.2006 0.0000 1553483.2006 1553483.2006 0.0000 1108418.0714 1136697.6171 389376.0663 1108418.0714 1136697.6171 LINE MINIMIZER BRACKET: DX 0.000128 0.000256 DU -1091.58 1.50952e+06 DUDX -1.72605e+08 8.08811e+07 2.81457e+09 PRESSURE: 43 55377.2 1862.85 -854.607 1862.85 55790.3 -337.086 -854.607 -337.086 54141.5 GPRESSURE: 43 51806 1773.28 -1003.34 1858.47 52627.4 -1166.32 -284.828 -278.123 52453.8 ENERGY: 43 20824.3959 18685.9554 7060.2284 311.8644 -74110.5965 66238.4090 0.0000 0.0000 0.0000 39010.2567 0.0000 39010.2567 39010.2567 0.0000 55102.9792 52295.7429 389376.0663 55102.9792 52295.7429 LINE MINIMIZER BRACKET: DX 7.01044e-05 5.78956e-05 DU -6044.93 4953.35 DUDX -1.72605e+08 4.66756e+07 8.08811e+07 PRESSURE: 44 55459.2 1556.59 -783.06 1556.59 55834.9 71.0707 -783.06 71.0707 54035.9 GPRESSURE: 44 51700.8 1384.74 -811.968 1510.57 52491.9 -507.47 -300.071 230.65 52141.3 ENERGY: 44 20564.9847 18837.6324 7062.3734 304.2589 -74036.0940 66028.0557 0.0000 0.0000 0.0000 38761.2110 0.0000 38761.2110 38761.2110 0.0000 55109.9956 52111.3235 389376.0663 55109.9956 52111.3235 LINE MINIMIZER BRACKET: DX 5.77941e-05 1.23104e-05 DU -6293.98 249.046 DUDX -1.72605e+08 -3.50918e+06 4.66756e+07 PRESSURE: 45 55438.7 1578.44 -783.626 1578.44 55812.6 32.6465 -783.626 32.6465 54028.4 GPRESSURE: 45 51694.4 1413.02 -815.688 1534.23 52482.4 -563.665 -290.671 180.726 52147.7 ENERGY: 45 20587.3644 18822.2869 7062.1530 305.0133 -74043.3292 66026.0936 0.0000 0.0000 0.0000 38759.5820 0.0000 38759.5820 38759.5820 0.0000 55093.2149 52108.1728 389376.0663 55093.2149 52108.1728 LINE MINIMIZER BRACKET: DX 1.23104e-06 1.10793e-05 DU -1.62904 250.675 DUDX -3.50918e+06 852362 4.66756e+07 LINE MINIMIZER REDUCING GRADIENT FROM 1.74875e+08 TO 174875 PRESSURE: 46 53213.7 1922.71 -963.74 1922.71 53632.1 446.285 -963.74 446.285 51774.9 GPRESSURE: 46 49571.3 1739.64 -1084.81 1960 50261.4 75.1879 -603.962 645.044 49783.8 ENERGY: 46 20199.3970 18641.2219 7058.0773 299.2121 -74187.2623 63185.0697 0.0000 0.0000 0.0000 35195.7156 0.0000 35195.7156 35195.7156 0.0000 52873.5893 49872.2089 389376.0663 52873.5893 49872.2089 PRESSURE: 47 51373.9 2066.56 -1033.14 2066.56 51944 586.002 -1033.14 586.002 50115.1 GPRESSURE: 47 47865.3 1848.17 -1134.83 2148.71 48632.2 253.505 -756.396 781.354 48200.2 ENERGY: 47 19837.8012 18472.0246 7054.3832 294.0929 -74331.3046 61032.8728 0.0000 0.0000 0.0000 32359.8700 0.0000 32359.8700 32359.8700 0.0000 51144.3260 48232.5767 389376.0663 51144.3260 48232.5767 PRESSURE: 48 48375.5 2201.78 -1127.37 2201.78 49388 548.615 -1127.37 548.615 47727.8 GPRESSURE: 48 45180.9 1918.13 -1166.5 2332.19 46328.4 214.591 -950.549 668.888 46130.6 ENERGY: 48 19193.4549 18168.5126 7049.0089 289.1202 -74616.4928 57876.8412 0.0000 0.0000 0.0000 27960.4450 0.0000 27960.4450 27960.4450 0.0000 48497.0894 45879.9659 389376.0663 48497.0894 45879.9659 PRESSURE: 49 44302.5 2854.52 -1628.04 2854.52 48355.2 -931.305 -1628.04 -931.305 45985.6 GPRESSURE: 49 41838.4 2440.87 -1579.67 2922.12 46229.8 -1413.86 -1547.12 -1250.98 45496.5 ENERGY: 49 18219.1255 17684.6964 7043.2329 340.0404 -75180.3162 55842.3478 0.0000 0.0000 0.0000 23949.1269 0.0000 23949.1269 23949.1269 0.0000 46214.4346 44521.5736 389376.0663 46214.4346 44521.5736 PRESSURE: 50 139315 93540.6 -48600.8 93540.6 188281 -68348.2 -48600.8 -68348.2 200028 GPRESSURE: 50 133714 88964.8 -48638.2 111383 210900 -62051.3 -65752.1 -93064.3 204022 TIMING: 50 CPU: 9.18478, 0.178288/step Wall: 9.18478, 0.178288/step, 0.195621 hours remaining, 2566.316406 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: 50 17535.2564 17258.3358 7027.6742 326.4432 -76299.6741 239866.9137 0.0000 0.0000 0.0000 205714.9491 0.0000 205714.9491 205714.9491 0.0000 175874.4976 182878.5895 389376.0663 175874.4976 182878.5895 LINE MINIMIZER BRACKET: DX 9.81971e-05 0.000196394 DU -4011.32 181766 DUDX -7.49719e+07 5.7292e+06 1.82432e+09 PRESSURE: 51 44587.3 2695.63 -1524.32 2695.63 48048.2 -632.767 -1524.32 -632.767 45911.2 GPRESSURE: 51 42049.8 2296.47 -1480.53 2783.32 45796.2 -1086.36 -1437.2 -882.333 45275.9 ENERGY: 51 18297.7065 17725.7842 7044.9505 335.7559 -75124.0757 55677.5365 0.0000 0.0000 0.0000 23957.6578 0.0000 23957.6578 23957.6578 0.0000 46182.2486 44373.9666 389376.0663 46182.2486 44373.9666 LINE MINIMIZER BRACKET: DX 9.81971e-06 0.000196394 DU -8.53094 181766 DUDX -7.13106e+06 5.7292e+06 1.82432e+09 PRESSURE: 52 44421.6 2780.3 -1580.25 2780.3 48204.7 -795.136 -1580.25 -795.136 45943.3 GPRESSURE: 52 41925.9 2373.04 -1533.71 2857.13 46023 -1264.56 -1496.74 -1083.31 45389.4 ENERGY: 52 18252.7275 17702.3141 7043.9603 338.3096 -75155.8993 55755.8626 0.0000 0.0000 0.0000 23937.2749 0.0000 23937.2749 23937.2749 0.0000 46189.8676 44446.0969 389376.0663 46189.8676 44446.0969 LINE MINIMIZER BRACKET: DX 5.55634e-06 4.26337e-06 DU -20.383 11.852 DUDX -7.13106e+06 -104853 5.7292e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.46866e+08 TO 346866 PRESSURE: 53 40885.4 2151.12 -933.75 2151.12 41797.6 317.389 -933.75 317.389 41662.2 GPRESSURE: 53 39233.5 1922.08 -881.357 2404.06 40219.8 -94.494 -898.242 64.7237 41733.5 ENERGY: 53 17029.3829 17133.6936 7035.6999 316.1383 -75652.1299 50145.4132 0.0000 0.0000 0.0000 16008.1980 0.0000 16008.1980 16008.1980 0.0000 41448.3861 40395.5847 389376.0663 41448.3861 40395.5847 PRESSURE: 54 41278 2953.75 26.6308 2953.75 39563.5 666.764 26.6308 666.764 39339 GPRESSURE: 54 42551.1 2363.64 1469.7 4097.5 38505.4 850.574 412.676 395.624 40368.3 ENERGY: 54 16283.1420 16732.1628 7033.9881 349.8200 -76159.8038 49333.5834 0.0000 0.0000 0.0000 13572.8925 0.0000 13572.8925 13572.8925 0.0000 40060.1858 40474.9320 389376.0663 40060.1858 40474.9320 PRESSURE: 55 125034 -58987.2 36186.9 -58987.2 94205.6 -21055.1 36186.9 -21055.1 52255.1 GPRESSURE: 55 151935 -65428.4 53855.7 -77681.6 101225 -34911.9 46047.1 -23388.3 61686.1 ENERGY: 55 16247.6680 16464.6633 7029.4103 390.9775 -77165.3927 122574.5158 0.0000 0.0000 0.0000 85541.8422 0.0000 85541.8422 85541.8422 0.0000 90498.1694 104948.5028 389376.0663 90498.1694 104948.5028 LINE MINIMIZER BRACKET: DX 4.88419e-05 9.76837e-05 DU -2435.31 71968.9 DUDX -1.00511e+08 4.93653e+07 -2.08966e+08 PRESSURE: 56 40145.1 2478.55 -416.948 2478.55 39921 521.82 -416.948 521.82 39781.2 GPRESSURE: 56 39838.2 2213.79 99.3722 3114.13 38804.3 360.124 -265.588 288.769 40463.3 ENERGY: 56 16424.8696 16815.9211 7034.2980 338.9982 -76032.1354 48886.2796 0.0000 0.0000 0.0000 13468.2311 0.0000 13468.2311 13468.2311 0.0000 39949.1191 39701.9024 389376.0663 39949.1191 39701.9024 LINE MINIMIZER BRACKET: DX 3.66924e-05 1.21495e-05 DU -2539.97 104.661 DUDX -1.00511e+08 -2.31956e+07 4.93653e+07 PRESSURE: 57 40393.8 2611.72 -288.302 2611.72 39771.5 566.029 -288.302 566.029 39606 GPRESSURE: 57 40508.5 2271.79 460.288 3388.64 38687.8 500.166 -79.5385 326.352 40394.7 ENERGY: 57 16369.8260 16784.1001 7034.1786 342.9357 -76078.5754 48956.4691 0.0000 0.0000 0.0000 13408.9341 0.0000 13408.9341 13408.9341 0.0000 39923.7969 39863.6609 389376.0663 39923.7969 39863.6609 LINE MINIMIZER BRACKET: DX 4.42963e-06 7.71983e-06 DU -59.297 163.958 DUDX -2.31956e+07 -2.68743e+06 4.93653e+07 PRESSURE: 58 40453.3 2639.08 -262.667 2639.08 39747.7 574.605 -262.667 574.605 39577 GPRESSURE: 58 40656 2281.97 536.39 3445.13 38668.5 528.52 -41.298 333.118 40386.2 ENERGY: 58 16360.6286 16778.7042 7034.1587 343.6259 -76086.6683 48978.0104 0.0000 0.0000 0.0000 13408.4595 0.0000 13408.4595 13408.4595 0.0000 39925.9811 39903.5488 389376.0663 39925.9811 39903.5488 LINE MINIMIZER BRACKET: DX 7.71983e-07 6.94784e-06 DU -0.474586 164.433 DUDX -2.68743e+06 1.46787e+06 4.93653e+07 PRESSURE: 59 40431.7 2629.28 -271.831 2629.28 39756 571.547 -271.831 571.547 39587.2 GPRESSURE: 59 40602.9 2278.39 509.051 3424.9 38675.2 518.376 -55.0068 330.725 40389.1 ENERGY: 59 16363.8564 16780.6006 7034.1656 343.3826 -76083.8134 48970.0704 0.0000 0.0000 0.0000 13408.2624 0.0000 13408.2624 13408.2624 0.0000 39924.9655 39889.0459 389376.0663 39924.9655 39889.0459 LDB: ============= START OF LOAD BALANCING ============== 12.1076 LDB: Largest compute 8 load 0.136341 is 4.2% of average load 3.265682 LDB: Average compute 0.010074 is 0.3% of average load 3.265682 LDB: TIME 12.112 LOAD: AVG 3.26568 MAX 3.33926 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 None MEM: 2566.67 MB LDB: TIME 12.115 LOAD: AVG 3.26568 MAX 3.33926 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2566.67 MB LDB: TIME 12.1197 LOAD: AVG 3.26568 MAX 3.30927 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2566.67 MB LDB: ============== END OF LOAD BALANCING =============== 12.1205 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12.1212 LINE MINIMIZER BRACKET: DX 4.9993e-07 2.72052e-07 DU -0.671712 0.197127 DUDX -2.68743e+06 -18840.3 1.46787e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.94849e+08 TO 394849 PRESSURE: 60 34359.3 1963.18 -756.435 1963.18 35741 888.767 -756.435 888.767 35485.9 GPRESSURE: 60 34270.3 2016.24 -840.259 2276.28 35474.3 606.348 -573.5 1027.07 36577.1 Info: Initial time: 4 CPUs 0.177161 s/step 2.05047 days/ns 2566.27 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 15668.6777 16382.3790 7030.2322 351.3217 -76571.8405 43544.9321 0.0000 0.0000 0.0000 6405.7022 0.0000 6405.7022 6405.7022 0.0000 35195.4004 35440.5927 389376.0663 35195.4004 35440.5927 PRESSURE: 61 31375 1913.7 -594.075 1913.7 32457.9 1128.9 -594.075 1128.9 32570.1 GPRESSURE: 61 32277.9 2127.97 -689.12 2382.3 33119.3 955.587 -289.703 1415 34419.2 ENERGY: 61 15547.1091 16118.5635 7024.8776 351.4725 -77074.3708 40664.7523 0.0000 0.0000 0.0000 2632.4042 0.0000 2632.4042 2632.4042 0.0000 32134.3029 33272.1378 389376.0663 32134.3029 33272.1378 PRESSURE: 62 54013.9 -10990.3 -34434.8 -10990.3 35770.7 10967.5 -34434.8 10967.5 91956.5 GPRESSURE: 62 117111 21651 -35345.6 -38101.7 23552.5 11122.7 -111415 -30923.9 97574.5 ENERGY: 62 17722.6577 16458.9020 7020.5683 339.0040 -78070.6642 83980.0675 0.0000 0.0000 0.0000 47450.5353 0.0000 47450.5353 47450.5353 0.0000 60580.3864 79412.5996 389376.0663 60580.3864 79412.5996 LINE MINIMIZER BRACKET: DX 4.20336e-05 8.40671e-05 DU -3773.3 44818.1 DUDX -1.07122e+08 -6.53479e+07 8.07905e+08 PRESSURE: 63 30850.6 1910.94 -561.386 1910.94 31874.2 1141.38 -561.386 1141.38 32123.2 GPRESSURE: 63 31992 2169.93 -659.631 2430.49 32749.9 984.894 -246.415 1433.55 34152.1 ENERGY: 63 15578.4078 16113.2281 7023.8310 350.5448 -77174.7023 40245.0541 0.0000 0.0000 0.0000 2136.3634 0.0000 2136.3634 2136.3634 0.0000 31615.9991 32964.6374 389376.0663 31615.9991 32964.6374 LINE MINIMIZER BRACKET: DX 8.40671e-06 7.56604e-05 DU -496.041 45314.2 DUDX -6.53479e+07 -5.23045e+07 8.07905e+08 PRESSURE: 64 30406.2 1914.24 -534.783 1914.24 31378.7 1128.3 -534.783 1128.3 31782.6 GPRESSURE: 64 31807.6 2236.36 -638.524 2505.88 32465.7 983.124 -233.603 1407.27 33983.3 ENERGY: 64 15636.6214 16117.7771 7022.9924 349.5236 -77264.8950 39931.0940 0.0000 0.0000 0.0000 1793.1135 0.0000 1793.1135 1793.1135 0.0000 31189.1800 32752.2191 389376.0663 31189.1800 32752.2191 LINE MINIMIZER BRACKET: DX 7.56604e-06 6.80944e-05 DU -343.25 45657.4 DUDX -5.23045e+07 -3.78392e+07 8.07905e+08 PRESSURE: 65 30044.2 1928.19 -520.884 1928.19 30964.1 1082.84 -520.884 1082.84 31549.9 GPRESSURE: 65 31770.2 2357.38 -636.356 2637.08 32274.4 941.986 -290.658 1311.57 33917.4 ENERGY: 65 15716.1443 16128.2723 7022.3390 348.4868 -77345.9391 39722.1095 0.0000 0.0000 0.0000 1591.4126 0.0000 1591.4126 1591.4126 0.0000 30852.7509 32653.9904 389376.0663 30852.7509 32653.9904 LINE MINIMIZER BRACKET: DX 6.80944e-06 6.12849e-05 DU -201.701 45859.1 DUDX -3.78392e+07 -2.04294e+07 8.07905e+08 PRESSURE: 66 29776.8 1960.74 -534.582 1960.74 30625.6 995.518 -534.582 995.518 31435.4 GPRESSURE: 66 31975.6 2588.91 -674.408 2871.73 32194.3 849.673 -500.978 1098.54 33970.3 ENERGY: 66 15810.9472 16142.5680 7021.8451 347.4828 -77418.7656 39627.2342 0.0000 0.0000 0.0000 1531.3116 0.0000 1531.3116 1531.3116 0.0000 30612.6192 32713.3794 389376.0663 30612.6192 32713.3794 LINE MINIMIZER BRACKET: DX 6.12849e-06 5.51564e-05 DU -60.101 45919.2 DUDX -2.04294e+07 2.40081e+06 8.07905e+08 PRESSURE: 67 29799.9 1956.16 -531.152 1956.16 30657.7 1006.98 -531.152 1006.98 31441.3 GPRESSURE: 67 31938.3 2557.05 -667.582 2840.42 32196.7 862.174 -467.859 1128.51 33958.3 ENERGY: 67 15800.4536 16140.9358 7021.8902 347.5855 -77411.4778 39631.3172 0.0000 0.0000 0.0000 1530.7045 0.0000 1530.7045 1530.7045 0.0000 30632.9471 32697.8031 389376.0663 30632.9471 32697.8031 LINE MINIMIZER BRACKET: DX 5.51564e-06 6.12849e-07 DU -60.7081 0.60708 DUDX -2.04294e+07 -346745 2.40081e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.1446e+08 TO 114460 PRESSURE: 68 27133.2 1346.9 -798.46 1346.9 27733.3 856.82 -798.46 856.82 29098 GPRESSURE: 68 28799.4 1369 -838.866 1753.99 29132.5 670.661 -556.222 928.793 31675.6 ENERGY: 68 15010.8292 15880.5770 7016.3299 322.6045 -77649.9523 36222.1360 0.0000 0.0000 0.0000 -3197.4757 0.0000 -3197.4757 -3197.4757 0.0000 27988.1536 29869.1798 389376.0663 27988.1536 29869.1798 PRESSURE: 69 25447.9 1030.35 -941.489 1030.35 26248.4 1381.68 -941.489 1381.68 28111.4 GPRESSURE: 69 27252.6 905.358 -1141.63 1358.23 28053.2 1542.59 -758.539 1720.57 31294.8 ENERGY: 69 14437.9729 15707.0836 7010.4249 299.4975 -77886.2226 34636.2169 0.0000 0.0000 0.0000 -5795.0267 0.0000 -5795.0267 -5795.0267 0.0000 26602.5762 28866.8517 389376.0663 26602.5762 28866.8517 PRESSURE: 70 31667.4 -3625.31 -12148.2 -3625.31 25589.1 7293.79 -12148.2 7293.79 41396.6 GPRESSURE: 70 36495.1 -12436.4 -28448 -4423.22 31847.5 14754.4 -14945.6 18587.4 65163.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 13936.5895 15621.9176 7002.7522 256.9555 -78355.7414 44329.4720 0.0000 0.0000 0.0000 2791.9453 0.0000 2791.9453 2791.9453 0.0000 32884.3608 44502.0192 389376.0663 32884.3608 44502.0192 LINE MINIMIZER BRACKET: DX 6.4635e-05 0.00012927 DU -2597.55 8586.97 DUDX -5.33529e+07 -2.49345e+07 1.95783e+08 PRESSURE: 71 25115.8 859.639 -1103.32 859.639 26019.2 1710.01 -1103.32 1710.01 28203.3 GPRESSURE: 71 27009.3 626.72 -1500.35 1140.86 28054.3 2170.53 -984.627 2290.07 31867.9 ENERGY: 71 14319.0968 15674.8898 7009.0076 293.4126 -77950.7240 34524.7844 0.0000 0.0000 0.0000 -6129.5328 0.0000 -6129.5328 -6129.5328 0.0000 26446.0844 28977.1526 389376.0663 26446.0844 28977.1526 LINE MINIMIZER BRACKET: DX 1.76403e-05 0.00011163 DU -334.506 8921.48 DUDX -2.49345e+07 -1.23033e+07 1.95783e+08 PRESSURE: 72 24957.1 706.415 -1279.33 706.415 25923.7 1992.78 -1279.33 1992.78 28410.2 GPRESSURE: 72 26925 357.539 -1891.77 944.307 28155.1 2734.94 -1225 2811.47 32539.9 ENERGY: 72 14252.1286 15657.8847 7008.1713 289.6046 -77991.4860 34573.2179 0.0000 0.0000 0.0000 -6210.4789 0.0000 -6210.4789 -6210.4789 0.0000 26430.3395 29206.7038 389376.0663 26430.3395 29206.7038 LINE MINIMIZER BRACKET: DX 1.1163e-05 0.000100467 DU -80.9461 9002.42 DUDX -1.23033e+07 -1.82142e+06 1.95783e+08 PRESSURE: 73 24865 526.753 -1511.77 526.753 25873.1 2309.66 -1511.77 2309.66 28727.9 GPRESSURE: 73 26916.9 23.3232 -2412.28 713.537 28325.1 3385.54 -1537.87 3425.19 33429 ENERGY: 73 14197.3198 15644.8124 7007.4644 286.2056 -78028.1986 34719.9973 0.0000 0.0000 0.0000 -6172.3991 0.0000 -6172.3991 -6172.3991 0.0000 26488.6997 29557.0026 389376.0663 26488.6997 29557.0026 LINE MINIMIZER BRACKET: DX 1.1163e-05 1.00467e-05 DU -80.9461 38.0797 DUDX -1.23033e+07 -1.82142e+06 9.78335e+06 PRESSURE: 74 24938.5 680.228 -1311.62 680.228 25913.2 2039.9 -1311.62 2039.9 28452.5 GPRESSURE: 74 26918.8 309.996 -1963.84 910.67 28177.4 2830.62 -1268.73 2900.85 32664 ENERGY: 74 14242.8822 15655.6194 7008.0536 289.0512 -77997.4337 34589.7913 0.0000 0.0000 0.0000 -6212.0359 0.0000 -6212.0359 -6212.0359 0.0000 26434.7188 29253.3698 389376.0663 26434.7188 29253.3698 LINE MINIMIZER BRACKET: DX 1.63045e-06 8.41622e-06 DU -1.55704 39.6368 DUDX -1.82142e+06 -89366.8 9.78335e+06 LINE MINIMIZER REDUCING GRADIENT FROM 4.36225e+08 TO 436225 PRESSURE: 75 23208.7 981.723 -508.023 981.723 23436.5 963.201 -508.023 963.201 25426 GPRESSURE: 75 25218.8 924.744 -593.635 1328.38 25221.4 690.123 -247.746 1071.26 28039 ENERGY: 75 13417.1442 15408.0376 7000.6192 249.0902 -78155.4881 31343.6429 0.0000 0.0000 0.0000 -10736.9539 0.0000 -10736.9539 -10736.9539 0.0000 24023.7322 26159.7374 389376.0663 24023.7322 26159.7374 PRESSURE: 76 22236.7 808.992 -348.296 808.992 22093.9 969.172 -348.296 969.172 24549.4 GPRESSURE: 76 24589.7 774.739 -599.733 1061.48 24010.7 766.657 -59.6223 1112.29 27169 ENERGY: 76 12887.8117 15307.3422 6994.6992 213.6626 -78341.7093 30096.7217 0.0000 0.0000 0.0000 -12841.4718 0.0000 -12841.4718 -12841.4718 0.0000 22960.0116 25256.4426 389376.0663 22960.0116 25256.4426 PRESSURE: 77 38679.5 10329.1 -4209.53 10329.1 27147.1 -2904.37 -4209.53 -2904.37 27167.1 GPRESSURE: 77 44568.6 12152.9 -6688.48 10055.4 29504.1 -2226.11 -3651.94 -2369.47 29136.9 ENERGY: 77 12364.2701 15530.4178 6986.6239 160.7672 -78700.4556 42142.3677 0.0000 0.0000 0.0000 -1516.0089 0.0000 -1516.0089 -1516.0089 0.0000 30997.9098 34403.1868 389376.0663 30997.9098 34403.1868 LINE MINIMIZER BRACKET: DX 4.94992e-05 9.89984e-05 DU -2104.52 11325.5 DUDX -5.26812e+07 -3.42762e+07 2.93802e+08 PRESSURE: 78 22114.4 764.604 -345.954 764.604 21829.2 963.428 -345.954 963.428 24463.9 GPRESSURE: 78 24607.3 746.567 -655.801 983.724 23775.2 780.173 -39.0826 1098.93 27081.4 ENERGY: 78 12743.2346 15304.6336 6993.5136 206.2298 -78385.5804 29943.8911 0.0000 0.0000 0.0000 -13194.0777 0.0000 -13194.0777 -13194.0777 0.0000 22802.4955 25154.6533 389376.0663 22802.4955 25154.6533 LINE MINIMIZER BRACKET: DX 1.14116e-05 8.75868e-05 DU -352.606 11678.1 DUDX -3.42762e+07 -2.68398e+07 2.93802e+08 PRESSURE: 79 22081.4 737.553 -372.18 737.553 21636.9 949.839 -372.18 949.839 24447.5 GPRESSURE: 79 24702.2 732.95 -738.174 923.589 23605.9 785.399 -52.8295 1076.28 27063.8 ENERGY: 79 12639.0038 15307.7787 6992.6494 200.7308 -78419.5577 29886.9566 0.0000 0.0000 0.0000 -13392.4385 0.0000 -13392.4385 -13392.4385 0.0000 22721.9235 25123.9491 389376.0663 22721.9235 25123.9491 LDB: ============= START OF LOAD BALANCING ============== 15.735 LDB: Largest compute 8 load 0.136621 is 4.1% of average load 3.345472 LDB: Average compute 0.010260 is 0.3% of average load 3.345472 LDB: TIME 15.8541 LOAD: AVG 3.34547 MAX 3.49591 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 None MEM: 2566.87 MB LDB: TIME 15.8582 LOAD: AVG 3.34547 MAX 3.49591 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2566.87 MB LDB: TIME 15.8631 LOAD: AVG 3.34547 MAX 3.38608 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2566.87 MB LDB: ============== END OF LOAD BALANCING =============== 15.8639 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15.8647 LINE MINIMIZER BRACKET: DX 8.75868e-06 7.88281e-05 DU -198.361 11876.4 DUDX -2.68398e+07 -1.78934e+07 2.93802e+08 PRESSURE: 80 22128.6 725.519 -436.596 725.519 21473.8 923.432 -436.596 923.432 24483.2 GPRESSURE: 80 24882 735.503 -862.298 875.945 23463.6 781.039 -107.293 1039.54 27099.4 Info: Benchmark time: 4 CPUs 0.180401 s/step 2.08797 days/ns 2566.67 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 12554.6217 15314.4250 6991.9048 195.9410 -78450.3194 29902.9275 0.0000 0.0000 0.0000 -13490.4993 0.0000 -13490.4993 -13490.4993 0.0000 22695.1983 25148.3415 389376.0663 22695.1983 25148.3415 LINE MINIMIZER BRACKET: DX 7.88281e-06 7.09453e-05 DU -98.0608 11974.5 DUDX -1.78934e+07 -6.29973e+06 2.93802e+08 PRESSURE: 81 22271.7 736.132 -549.465 736.132 21339.2 878.857 -549.465 878.857 24570 GPRESSURE: 81 25161.3 763.917 -1037.72 849.483 23347.3 762.326 -212.662 983.402 27187.1 ENERGY: 81 12487.9625 15323.4595 6991.2612 191.7642 -78478.1531 29998.0011 0.0000 0.0000 0.0000 -13485.7045 0.0000 -13485.7045 -13485.7045 0.0000 22726.9416 25231.8909 389376.0663 22726.9416 25231.8909 LINE MINIMIZER BRACKET: DX 7.88281e-06 7.09453e-06 DU -98.0608 4.79479 DUDX -1.78934e+07 -6.29973e+06 8.49904e+06 PRESSURE: 82 22178.6 726.872 -479.596 726.872 21411.1 906.458 -479.596 906.458 24515.1 GPRESSURE: 82 24991.3 744.114 -932.364 861.177 23409.3 774.896 -146.7 1017.65 27131.6 ENERGY: 82 12523.3689 15318.1482 6991.6111 194.0390 -78462.8844 29934.4818 0.0000 0.0000 0.0000 -13501.2354 0.0000 -13501.2354 -13501.2354 0.0000 22701.6089 25177.4112 389376.0663 22701.6089 25177.4112 LINE MINIMIZER BRACKET: DX 3.20358e-06 3.89095e-06 DU -10.736 15.5308 DUDX -6.29973e+06 -238633 8.49904e+06 LINE MINIMIZER REDUCING GRADIENT FROM 7.58176e+07 TO 75817.6 PRESSURE: 83 20801.2 910.979 -763.49 910.979 20656.9 843.009 -763.49 843.009 22696.8 GPRESSURE: 83 22393.7 674.272 -740.479 1363.61 22344.7 573.343 -596.425 895.603 25003.6 ENERGY: 83 11577.3690 15093.3226 6987.6520 181.0945 -78495.9725 27691.1863 0.0000 0.0000 0.0000 -16965.3480 0.0000 -16965.3480 -16965.3480 0.0000 21384.9884 23247.3614 389376.0663 21384.9884 23247.3614 PRESSURE: 84 21418.3 595.056 -1497.85 595.056 20468.9 763.328 -1497.85 763.328 22880.6 GPRESSURE: 84 21645.1 -1163.84 -788.932 1411.16 22451.8 289.291 -837.288 1514.2 24573.5 ENERGY: 84 10855.8461 14928.4490 6984.8080 168.0326 -78524.6223 27629.2030 0.0000 0.0000 0.0000 -17958.2836 0.0000 -17958.2836 -17958.2836 0.0000 21589.2996 22890.1514 389376.0663 21589.2996 22890.1514 PRESSURE: 85 138114 -38942.3 -117696 -38942.3 35623.1 38015 -117696 38015 145992 GPRESSURE: 85 122867 -82830.6 -97481.8 -32886.4 52291.9 30613.3 -101151 81635 127364 ENERGY: 85 10063.2666 14747.7812 6973.2302 144.6857 -78564.6643 146100.3612 0.0000 0.0000 0.0000 99464.6605 0.0000 99464.6605 99464.6605 0.0000 106576.1498 100840.7698 389376.0663 106576.1498 100840.7698 LINE MINIMIZER BRACKET: DX 8.49431e-05 0.000169886 DU -992.936 117423 DUDX -2.52324e+07 8.44614e+06 5.32963e+08 PRESSURE: 86 21029.7 736.173 -1215.21 736.173 20452.3 755.343 -1215.21 755.343 22677.7 GPRESSURE: 86 21751.7 -349.439 -807.488 1396.26 22231.8 385.614 -787.462 1159.09 24585 ENERGY: 86 10989.0746 14958.2979 6985.2485 170.9124 -78519.0156 27413.7518 0.0000 0.0000 0.0000 -18001.7305 0.0000 -18001.7305 -18001.7305 0.0000 21386.5650 22856.1890 389376.0663 21386.5650 22856.1890 LINE MINIMIZER BRACKET: DX 6.71278e-05 1.78153e-05 DU -1036.38 43.4469 DUDX -2.52324e+07 -2.8433e+06 8.44614e+06 PRESSURE: 87 21112.8 704.893 -1279.28 704.893 20452.7 754.681 -1279.28 754.681 22720 GPRESSURE: 87 21720.9 -528.173 -805.7 1399.73 22274 362.665 -801.006 1231.9 24578.4 ENERGY: 87 10952.2816 14950.0273 6985.1232 170.1440 -78520.5318 27453.8055 0.0000 0.0000 0.0000 -18009.1502 0.0000 -18009.1502 -18009.1502 0.0000 21428.5087 22857.7619 389376.0663 21428.5087 22857.7619 LINE MINIMIZER BRACKET: DX 4.79494e-06 1.30203e-05 DU -7.41974 50.8667 DUDX -2.8433e+06 -215645 8.44614e+06 PRESSURE: 88 21137.8 695.636 -1298.02 695.636 20453.3 754.801 -1298.02 754.801 22732.9 GPRESSURE: 88 21712.8 -581.238 -804.862 1400.73 22287.4 356.086 -804.668 1254.17 24577.1 ENERGY: 88 10942.4097 14947.8119 6985.0903 169.9345 -78520.9454 27466.7603 0.0000 0.0000 0.0000 -18008.9388 0.0000 -18008.9388 -18008.9388 0.0000 21441.3511 22859.0788 389376.0663 21441.3511 22859.0788 LINE MINIMIZER BRACKET: DX 4.79494e-06 1.30203e-06 DU -7.41974 0.211488 DUDX -2.8433e+06 -215645 543843 PRESSURE: 89 21119.8 702.286 -1284.56 702.286 20452.9 754.707 -1284.56 754.707 22723.6 GPRESSURE: 89 21718.6 -543.107 -805.473 1400.01 22277.7 360.81 -802.047 1238.15 24578 ENERGY: 89 10949.4611 14949.3942 6985.1137 170.0843 -78520.6508 27457.4061 0.0000 0.0000 0.0000 -18009.1914 0.0000 -18009.1914 -18009.1914 0.0000 21432.1059 22858.0970 389376.0663 21432.1059 22858.0970 LINE MINIMIZER BRACKET: DX 3.71326e-07 9.30708e-07 DU -0.0411832 0.252672 DUDX -215645 -1089.97 543843 LINE MINIMIZER REDUCING GRADIENT FROM 1.04394e+08 TO 104394 PRESSURE: 90 19978.4 1006.59 -855.221 1006.59 20103.5 583.817 -855.221 583.817 22292 GPRESSURE: 90 21208.8 958.804 -923.575 1390.19 21158.2 417.708 -848.677 468.8 24047 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 10224.3879 14686.5776 6980.6552 159.3037 -78499.8994 26078.6607 0.0000 0.0000 0.0000 -20370.3143 0.0000 -20370.3143 -20370.3143 0.0000 20791.2928 22138.0032 389376.0663 20791.2928 22138.0032 PRESSURE: 91 19912.3 1034.1 -788.848 1034.1 20012.2 503.438 -788.848 503.438 22397.2 GPRESSURE: 91 21217.1 1050.91 -931.165 1496.01 20823.4 328.086 -989.004 259.96 23937.2 ENERGY: 91 9715.1372 14475.4518 6974.2102 148.6665 -78476.3488 25632.1655 0.0000 0.0000 0.0000 -21530.7177 0.0000 -21530.7177 -21530.7177 0.0000 20773.8870 21992.5823 389376.0663 20773.8870 21992.5823 PRESSURE: 92 22897.2 1076.18 -2369.81 1076.18 21573.2 230.476 -2369.81 230.476 26177.7 GPRESSURE: 92 30162.8 2070.48 -3700.47 1855.59 22560.8 112.795 -7750.63 -2213.28 29760.4 ENERGY: 92 9408.5490 14192.8379 6958.6592 135.3354 -78419.4579 28857.8724 0.0000 0.0000 0.0000 -18866.2040 0.0000 -18866.2040 -18866.2040 0.0000 23549.3633 27494.6363 389376.0663 23549.3633 27494.6363 LINE MINIMIZER BRACKET: DX 4.74071e-05 9.48141e-05 DU -1160.4 2664.51 DUDX -3.2749e+07 -1.55197e+07 1.30637e+08 PRESSURE: 93 19997 1058.17 -782.577 1058.17 20030.6 451.272 -782.577 451.272 22565.7 GPRESSURE: 93 21472.7 1109.88 -963.763 1591.82 20792.4 251.975 -1142.96 114.203 24089.4 ENERGY: 93 9589.5528 14411.7459 6971.3441 145.3495 -78467.0686 25623.5750 0.0000 0.0000 0.0000 -21725.5013 0.0000 -21725.5013 -21725.5013 0.0000 20864.4496 22118.1516 389376.0663 20864.4496 22118.1516 LINE MINIMIZER BRACKET: DX 1.68663e-05 7.79478e-05 DU -194.784 2859.3 DUDX -1.55197e+07 -7.24839e+06 1.30637e+08 PRESSURE: 94 20065.7 1073.32 -789.446 1073.32 20053 421.312 -789.446 421.312 22677.5 GPRESSURE: 94 21668.2 1147.57 -994.21 1651.36 20800.8 206.377 -1256.69 24.0449 24213 ENERGY: 94 9541.6899 14384.2673 6970.0512 143.9402 -78462.6434 25658.3551 0.0000 0.0000 0.0000 -21764.3397 0.0000 -21764.3397 -21764.3397 0.0000 20932.0677 22227.3114 389376.0663 20932.0677 22227.3114 LINE MINIMIZER BRACKET: DX 7.79478e-06 7.01531e-05 DU -38.8385 2898.14 DUDX -7.24839e+06 -2.6159e+06 1.30637e+08 PRESSURE: 95 20147.9 1089.24 -804.345 1089.24 20082.9 391.019 -804.345 391.019 22800.9 GPRESSURE: 95 21899.5 1188.8 -1034.89 1714.09 20823.8 159.475 -1393.31 -72.8818 24361.1 ENERGY: 95 9504.1751 14360.5929 6968.9021 142.7443 -78458.6563 25715.8757 0.0000 0.0000 0.0000 -21766.3663 0.0000 -21766.3663 -21766.3663 0.0000 21010.5509 22361.4647 389376.0663 21010.5509 22361.4647 LINE MINIMIZER BRACKET: DX 7.01531e-06 6.31377e-05 DU -2.02653 2900.16 DUDX -2.6159e+06 2.16486e+06 1.30637e+08 PRESSURE: 96 20109 1081.98 -796.565 1081.98 20068.4 404.787 -796.565 404.787 22743.5 GPRESSURE: 96 21790.2 1169.7 -1015.11 1685.36 20811.7 180.856 -1328.42 -28.087 24291 ENERGY: 96 9520.0722 14370.9133 6969.4077 143.2632 -78460.4340 25687.1534 0.0000 0.0000 0.0000 -21769.6242 0.0000 -21769.6242 -21769.6242 0.0000 20973.6489 22297.6225 389376.0663 20973.6489 22297.6225 LINE MINIMIZER BRACKET: DX 3.9206e-06 3.0947e-06 DU -5.2845 3.25797 DUDX -2.6159e+06 -25226.1 2.16486e+06 LINE MINIMIZER REDUCING GRADIENT FROM 9.24764e+07 TO 92476.4 PRESSURE: 97 19446.4 719.017 -818.079 719.017 19941.1 837.064 -818.079 837.064 21796.4 GPRESSURE: 97 20370.6 781.877 -1248.98 707.378 20204.3 913.945 -1248.2 532.048 22949 ENERGY: 97 9140.2260 14191.0739 6961.9085 139.1539 -78443.6592 24487.8194 0.0000 0.0000 0.0000 -23523.4775 0.0000 -23523.4775 -23523.4775 0.0000 20394.6494 21174.6279 389376.0663 20394.6494 21174.6279 PRESSURE: 98 19734.4 -6.80835 -1330.89 -6.80835 20583.7 1602.05 -1330.89 1602.05 21978.2 GPRESSURE: 98 21521.9 252.929 -2479.27 -1495.55 20299.3 2505.97 -2960.69 1134.89 23363.6 ENERGY: 98 8964.1465 14068.9617 6955.0736 136.6071 -78426.2336 24678.6624 0.0000 0.0000 0.0000 -23622.7824 0.0000 -23622.7824 -23622.7824 0.0000 20765.4539 21728.2720 389376.0663 20765.4539 21728.2720 PRESSURE: 99 35270.3 -21998.6 -18595.8 -21998.6 55022 25251.7 -18595.8 25251.7 42676.1 GPRESSURE: 99 71658.6 -18490.8 -37451.5 -75442.1 50346.8 53533.6 -59432.4 20870.6 62159.7 ENERGY: 99 9202.2692 13999.4539 6938.2609 138.2735 -78393.3303 57174.8199 0.0000 0.0000 0.0000 9059.7470 0.0000 9059.7470 9059.7470 0.0000 44322.7953 61388.3645 389376.0663 44322.7953 61388.3645 LINE MINIMIZER BRACKET: DX 4.60614e-05 9.21229e-05 DU -99.3049 32682.5 DUDX -2.23908e+07 2.53494e+07 8.94187e+08 PRESSURE: 100 19460.9 438.58 -981.981 438.58 20120.3 1142.07 -981.981 1142.07 21718.2 GPRESSURE: 100 20561.4 565.958 -1672.23 -86.6988 20115.9 1525.29 -1781.66 813.235 22842.1 Info: Benchmark time: 4 CPUs 0.182741 s/step 2.11505 days/ns 2566.52 MB memory TIMING: 100 CPU: 18.4615, 0.185534/step Wall: 18.4615, 0.185534/step, 0.200995 hours remaining, 2566.523438 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: 100 9020.0442 14118.3820 6958.1719 137.5689 -78434.2912 24357.2623 0.0000 0.0000 0.0000 -23842.8617 0.0000 -23842.8617 -23842.8617 0.0000 20433.1346 21173.1014 389376.0663 20433.1346 21173.1014 LINE MINIMIZER BRACKET: DX 2.48359e-05 2.12255e-05 DU -319.384 220.079 DUDX -2.23908e+07 -2.1401e+06 2.53494e+07 PRESSURE: 101 19475.5 405.56 -1005.61 405.56 20149.9 1176.55 -1005.61 1176.55 21728.2 GPRESSURE: 101 20616.3 542.032 -1728.31 -185.672 20120.7 1596.74 -1860.11 839.611 22863.1 ENERGY: 101 9012.5227 14112.9162 6957.8602 137.4557 -78433.4844 24367.5997 0.0000 0.0000 0.0000 -23845.1299 0.0000 -23845.1299 -23845.1299 0.0000 20451.2080 21200.0456 389376.0663 20451.2080 21200.0456 LINE MINIMIZER BRACKET: DX 2.12255e-06 1.9103e-05 DU -2.2682 222.348 DUDX -2.1401e+06 15393.4 2.53494e+07 LINE MINIMIZER REDUCING GRADIENT FROM 8.32675e+07 TO 83267.5 PRESSURE: 102 18917 819.948 -555.417 819.948 19811.5 797.063 -555.417 797.063 21171.8 GPRESSURE: 102 18996.8 764.051 -918 860.317 19737.4 952.199 -580.011 687.16 21575.3 ENERGY: 102 8671.3517 13953.0806 6950.5105 135.2501 -78437.5326 23390.0478 0.0000 0.0000 0.0000 -25337.2918 0.0000 -25337.2918 -25337.2918 0.0000 19966.7828 20103.1599 389376.0663 19966.7828 20103.1599 PRESSURE: 103 18990.1 993.967 -635.297 993.967 20282.2 569.834 -635.297 569.834 21628.2 GPRESSURE: 103 18716.7 975.645 -957.586 908.335 20095 967.731 -488.369 438.127 21566.5 ENERGY: 103 8440.3644 13842.7757 6942.3727 133.8838 -78440.2962 23596.0108 0.0000 0.0000 0.0000 -25484.8888 0.0000 -25484.8888 -25484.8888 0.0000 20300.1668 20126.0392 389376.0663 20300.1668 20126.0392 PRESSURE: 104 20800.2 1225.63 -1044.89 1225.63 31072.8 -6469.86 -1044.89 -6469.86 28578.6 GPRESSURE: 104 19191.2 2229.73 -1147 -1797.67 32467.9 2450.96 1156.21 -8096.98 22060.8 ENERGY: 104 8319.1605 13767.6496 6922.5891 134.2333 -78418.0048 32316.9876 0.0000 0.0000 0.0000 -16957.3847 0.0000 -16957.3847 -16957.3847 0.0000 26817.2191 24573.2963 389376.0663 26817.2191 24573.2963 LINE MINIMIZER BRACKET: DX 4.10679e-05 8.21358e-05 DU -147.597 8527.5 DUDX -1.66589e+07 1.15337e+07 3.07503e+08 PRESSURE: 105 18922.9 911.489 -575.573 911.489 20008.6 702.812 -575.573 702.812 21349.5 GPRESSURE: 105 18778.6 863.726 -918.372 904.716 19852.6 957.105 -494.456 595.082 21494.7 ENERGY: 105 8515.4005 13878.8116 6945.6526 134.2989 -78439.5076 23401.5774 0.0000 0.0000 0.0000 -25563.7666 0.0000 -25563.7666 -25563.7666 0.0000 20093.6565 20041.9707 389376.0663 20093.6565 20041.9707 LINE MINIMIZER BRACKET: DX 2.54123e-05 1.56556e-05 DU -226.475 78.8778 DUDX -1.66589e+07 -858518 1.15337e+07 PRESSURE: 106 18927.4 918.481 -579.953 918.481 20029.6 693.331 -579.953 693.331 21370.9 GPRESSURE: 106 18770.4 872.744 -921.339 905.572 19869.6 958.249 -492.858 584.168 21498 ENERGY: 106 8507.1722 13874.8716 6945.3364 134.2513 -78439.5966 23413.7134 0.0000 0.0000 0.0000 -25564.2517 0.0000 -25564.2517 -25564.2517 0.0000 20109.2861 20045.9848 389376.0663 20109.2861 20045.9848 LINE MINIMIZER BRACKET: DX 1.56556e-06 1.409e-05 DU -0.485025 79.3629 DUDX -858518 233469 1.15337e+07 PRESSURE: 107 18926.4 916.959 -578.984 916.959 20025 695.424 -578.984 695.424 21366.1 GPRESSURE: 107 18772.1 870.77 -920.683 905.398 19865.8 958.001 -493.18 586.585 21497.2 ENERGY: 107 8508.9267 13875.7119 6945.4045 134.2614 -78439.5804 23410.9812 0.0000 0.0000 0.0000 -25564.2946 0.0000 -25564.2946 -25564.2946 0.0000 20105.8390 20045.0411 389376.0663 20105.8390 20045.0411 LINE MINIMIZER BRACKET: DX 1.22917e-06 3.36393e-07 DU -0.527994 0.0429684 DUDX -858518 -3401.46 233469 LINE MINIMIZER REDUCING GRADIENT FROM 4.07926e+07 TO 40792.6 PRESSURE: 108 18688.7 818.288 -456.196 818.288 19669.6 778.348 -456.196 778.348 20809 GPRESSURE: 108 18403.4 778.717 -803.432 804.855 19309.2 990.055 -437.623 703.853 20868.2 ENERGY: 108 8177.6522 13722.9338 6937.6633 129.3657 -78503.4151 22777.2726 0.0000 0.0000 0.0000 -26758.5275 0.0000 -26758.5275 -26758.5275 0.0000 19722.4277 19526.9251 389376.0663 19722.4277 19526.9251 PRESSURE: 109 18517 717.323 -386.916 717.323 19362.5 835.263 -386.916 835.263 20356.2 GPRESSURE: 109 18126.7 683.779 -731.443 697.082 18839 1015.42 -419.167 780.145 20360.4 ENERGY: 109 7901.0162 13597.9729 6929.3484 124.3517 -78561.4172 22268.8910 0.0000 0.0000 0.0000 -27739.8370 0.0000 -27739.8370 -27739.8370 0.0000 19411.9233 19108.6808 389376.0663 19411.9233 19108.6808 PRESSURE: 110 18520 371.332 -273.74 371.332 18994.9 850.039 -273.74 850.039 19727.4 GPRESSURE: 110 18072.9 276.027 -604.966 94.2232 18342.4 952.003 -354.447 798.196 19637.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 7527.8246 13423.6603 6914.0285 114.3948 -78625.6003 21723.6906 0.0000 0.0000 0.0000 -28922.0015 0.0000 -28922.0015 -28922.0015 0.0000 19080.7480 18684.3691 389376.0663 19080.7480 18684.3691 PRESSURE: 111 40886.9 -20266.7 472.491 -20266.7 55320.9 -14248.3 472.491 -14248.3 30872.3 GPRESSURE: 111 33045.1 -19165.3 340.201 -35875.7 63503.6 -4640.98 17833 -22931.6 22461.8 ENERGY: 111 7591.4275 13352.0019 6900.0423 97.0642 -79097.9049 54419.6843 0.0000 0.0000 0.0000 3262.3152 0.0000 3262.3152 3262.3152 0.0000 42360.0472 39670.1532 389376.0663 42360.0472 39670.1532 LINE MINIMIZER BRACKET: DX 9.70028e-05 0.000194006 DU -1182.16 32184.3 DUDX -1.80126e+07 -4.02585e+06 5.04698e+08 PRESSURE: 112 18659.7 224.441 -208.245 224.441 19029.4 818.775 -208.245 818.775 19687.8 GPRESSURE: 112 18170.6 116.973 -579.849 -283.15 18448.7 873.942 -309.988 765.74 19544.3 ENERGY: 112 7483.9350 13400.0787 6911.9325 112.4480 -78647.5581 21781.5619 0.0000 0.0000 0.0000 -28957.6022 0.0000 -28957.6022 -28957.6022 0.0000 19125.6430 18721.2006 389376.0663 19125.6430 18721.2006 LINE MINIMIZER BRACKET: DX 1.94006e-05 0.000174605 DU -35.6007 32219.9 DUDX -4.02585e+06 271190 5.04698e+08 PRESSURE: 113 18641.4 240.644 -217.039 240.644 19025.2 823.601 -217.039 823.601 19688.9 GPRESSURE: 113 18164.3 131.469 -580.742 -253.669 18441.2 879.108 -318.545 771.793 19551.9 ENERGY: 113 7487.8446 13402.2708 6912.1251 112.6416 -78644.3607 21771.7841 0.0000 0.0000 0.0000 -28957.6946 0.0000 -28957.6946 -28957.6946 0.0000 19118.5063 18719.0977 389376.0663 19118.5063 18719.0977 LINE MINIMIZER BRACKET: DX 1.74605e-05 1.94006e-06 DU -35.693 0.0923787 DUDX -4.02585e+06 -155525 271190 PRESSURE: 114 18648.3 234.505 -213.745 234.505 19026.8 821.824 -213.745 821.824 19688.4 GPRESSURE: 114 18166.7 125.926 -580.375 -265.392 18444.3 876.998 -315.48 769.617 19548.9 ENERGY: 114 7486.3353 13401.4273 6912.0509 112.5675 -78645.5593 21775.4178 0.0000 0.0000 0.0000 -28957.7605 0.0000 -28957.7605 -28957.7605 0.0000 19121.1604 18719.9534 389376.0663 19121.1604 18719.9534 LINE MINIMIZER BRACKET: DX 7.42653e-07 1.1974e-06 DU -0.065961 0.15834 DUDX -155525 5545.88 271190 LINE MINIMIZER REDUCING GRADIENT FROM 3.83564e+07 TO 38356.4 PRESSURE: 115 17948.7 187.62 -139.964 187.62 18377.4 671.069 -139.964 671.069 18808.7 GPRESSURE: 115 17399.2 88.2714 -572.842 144.806 17542.4 853.398 -252.848 642.088 18735.5 ENERGY: 115 7199.0141 13193.0371 6902.1629 99.7088 -79018.2909 20932.9791 0.0000 0.0000 0.0000 -30691.3890 0.0000 -30691.3890 -30691.3890 0.0000 18378.2615 17892.3612 389376.0663 18378.2615 17892.3612 PRESSURE: 116 17504.3 209.884 -222.724 209.884 17878.2 659.091 -222.724 659.091 18122.3 GPRESSURE: 116 17093.2 5.60418 -854.997 251.356 16962.3 785.924 -451.518 686.259 18140 ENERGY: 116 7103.5227 13063.3278 6893.5450 89.4817 -79284.6912 20439.7039 0.0000 0.0000 0.0000 -31695.1102 0.0000 -31695.1102 -31695.1102 0.0000 17834.9489 17398.5362 389376.0663 17834.9489 17398.5362 PRESSURE: 117 23303.1 -7150.93 -7564.51 -7150.93 27951.7 10230.6 -7564.51 10230.6 26511.2 GPRESSURE: 117 34141.1 -1536.82 -20707 -21159.5 18117 24433.2 -21361.7 2162.29 40703.8 ENERGY: 117 7510.9730 13043.0287 6876.6254 78.0535 -79740.4634 32512.6907 0.0000 0.0000 0.0000 -19719.0920 0.0000 -19719.0920 -19719.0920 0.0000 25921.9975 30987.2957 389376.0663 25921.9975 30987.2957 LINE MINIMIZER BRACKET: DX 8.07529e-05 0.000161506 DU -1003.72 11976 DUDX -1.69123e+07 -7.24427e+06 5.54326e+08 PRESSURE: 118 17473.6 218.627 -254.248 218.627 17803.9 673.065 -254.248 673.065 18024.7 GPRESSURE: 118 17116.5 -22.0949 -980.074 265.586 16862.5 775.872 -511.795 700.124 18066.7 ENERGY: 118 7108.0233 13046.9946 6891.7576 87.7241 -79333.3730 20407.7963 0.0000 0.0000 0.0000 -31791.0771 0.0000 -31791.0771 -31791.0771 0.0000 17767.4064 17348.5787 389376.0663 17767.4064 17348.5787 LINE MINIMIZER BRACKET: DX 1.61506e-05 0.000145355 DU -95.9669 12072 DUDX -7.24427e+06 -4.55368e+06 5.54326e+08 PRESSURE: 119 17469.1 223.26 -290.514 223.26 17755.5 695.235 -290.514 695.235 17954.2 GPRESSURE: 119 17173.5 -52.5954 -1124.33 265.878 16781.9 774.445 -581.187 714.211 18023.9 ENERGY: 119 7118.8821 13035.0313 6890.1326 86.2295 -79376.2135 20409.0637 0.0000 0.0000 0.0000 -31836.8742 0.0000 -31836.8742 -31836.8742 0.0000 17726.3076 17326.4420 389376.0663 17726.3076 17326.4420 LINE MINIMIZER BRACKET: DX 1.45355e-05 0.00013082 DU -45.7971 12117.8 DUDX -4.55368e+06 -1.65561e+06 5.54326e+08 PRESSURE: 120 17487 220.477 -333.153 220.477 17734.3 728.056 -333.153 728.056 17909.6 GPRESSURE: 120 17261.7 -85.7121 -1287.93 245.939 16719.3 788.375 -665.052 729.628 18013.3 Info: Benchmark time: 4 CPUs 0.181255 s/step 2.09786 days/ns 2566.75 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 7134.1928 13026.4778 6888.6654 84.9594 -79414.1297 20441.6084 0.0000 0.0000 0.0000 -31838.2260 0.0000 -31838.2260 -31838.2260 0.0000 17710.3193 17331.4516 389376.0663 17710.3193 17331.4516 LINE MINIMIZER BRACKET: DX 1.3082e-05 0.000117738 DU -1.35179 12119.1 DUDX -1.65561e+06 1.56379e+06 5.54326e+08 PRESSURE: 121 17475.8 222.951 -311.667 222.951 17741 710.751 -311.667 710.751 17928 GPRESSURE: 121 17215.4 -69.4413 -1206.56 258.514 16747.2 779.267 -622.422 721.98 18014.2 ENERGY: 121 7126.3574 13030.2286 6889.3537 85.5459 -79396.4300 20422.0910 0.0000 0.0000 0.0000 -31842.8534 0.0000 -31842.8534 -31842.8534 0.0000 17714.9384 17325.6257 389376.0663 17714.9384 17325.6257 LINE MINIMIZER BRACKET: DX 6.94641e-06 6.13556e-06 DU -5.97925 4.62747 DUDX -1.65561e+06 -36984.5 1.56379e+06 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4.87311e+07 TO 48731.1 PRESSURE: 122 15481.1 770.39 -230.233 770.39 15997.4 648.996 -230.233 648.996 16456.6 GPRESSURE: 122 15373.2 1002.48 -24.5245 996.599 15666 1061.65 -471.221 887.371 16857.4 ENERGY: 122 6678.5129 12617.3743 6879.4951 73.5526 -79836.6146 18861.6572 0.0000 0.0000 0.0000 -34726.0224 0.0000 -34726.0224 -34726.0224 0.0000 15978.3836 15965.5531 389376.0663 15978.3836 15965.5531 PRESSURE: 123 206816 356496 258130 356496 671886 477752 258130 477752 362365 GPRESSURE: 123 215482 378282 280234 372165 712088 518916 269072 507189 392849 ENERGY: 123 7612.2199 12395.8439 6874.9267 80.4394 -80351.7984 576884.8468 0.0000 0.0000 0.0000 523496.4784 0.0000 523496.4784 523496.4784 0.0000 413689.4129 440139.8162 389376.0663 413689.4129 440139.8162 LINE MINIMIZER BRACKET: DX 0.000256 0.000256 DU -2883.17 558223 DUDX -4.87311e+07 334718 2.84986e+08 PRESSURE: 124 15471.8 683.206 -235.295 683.206 16067.2 639.103 -235.295 639.103 16548 GPRESSURE: 124 15301.9 764.753 -241.275 884.667 15597.1 921.289 -482.832 838.615 16874.5 ENERGY: 124 6668.1130 12647.6128 6879.8101 74.2942 -79790.3982 18833.3604 0.0000 0.0000 0.0000 -34687.2079 0.0000 -34687.2079 -34687.2079 0.0000 16029.0145 15924.5234 389376.0663 16029.0145 15924.5234 LINE MINIMIZER BRACKET: DX 2.56e-05 0.000256 DU -38.8145 558223 DUDX -3.04522e+06 334718 2.84986e+08 PRESSURE: 125 15475.7 758.703 -231.826 758.703 16002.1 647.351 -231.826 647.351 16465.4 GPRESSURE: 125 15360.2 969.617 -55.283 981.652 15652.7 1041.6 -473.739 880.488 16856.9 ENERGY: 125 6676.8499 12620.3157 6879.5230 73.6195 -79831.9599 18855.3353 0.0000 0.0000 0.0000 -34726.3165 0.0000 -34726.3165 -34726.3165 0.0000 15981.0429 15956.6130 389376.0663 15981.0429 15956.6130 LINE MINIMIZER BRACKET: DX 2.304e-05 2.56e-06 DU -39.1086 0.294103 DUDX -3.04522e+06 -100403 334718 PRESSURE: 126 15476.8 761.355 -231.482 761.355 16001 647.72 -231.482 647.72 16463.3 GPRESSURE: 126 15363.1 977.046 -48.3455 985.043 15655.7 1046.12 -473.186 882.041 16856.9 ENERGY: 126 6677.2252 12619.6282 6879.5165 73.6038 -79833.0428 18856.7241 0.0000 0.0000 0.0000 -34726.3451 0.0000 -34726.3451 -34726.3451 0.0000 15980.3635 15958.5741 389376.0663 15980.3635 15958.5741 LINE MINIMIZER BRACKET: DX 5.96952e-07 1.96305e-06 DU -0.0286204 0.322724 DUDX -100403 -1471.11 334718 LINE MINIMIZER REDUCING GRADIENT FROM 2.11952e+07 TO 21195.2 PRESSURE: 127 14930 637.499 -292.44 637.499 15606.3 624.477 -292.44 624.477 16180.9 GPRESSURE: 127 14900.4 628.574 -421.778 856.233 15248 804.218 -531.488 811.502 16597 ENERGY: 127 6392.2602 12478.0953 6876.0081 73.3674 -79978.4928 18514.1528 0.0000 0.0000 0.0000 -35644.6090 0.0000 -35644.6090 -35644.6090 0.0000 15572.4060 15581.8312 389376.0663 15572.4060 15581.8312 PRESSURE: 128 14601.5 633.092 -324.464 633.092 15304.7 613.521 -324.464 613.521 15915.1 GPRESSURE: 128 14702.9 616.24 -460.528 862.929 15069.4 756.886 -552.145 788.559 16419.7 ENERGY: 128 6183.8513 12351.6650 6872.7581 73.5888 -80127.0810 18342.7348 0.0000 0.0000 0.0000 -36302.4830 0.0000 -36302.4830 -36302.4830 0.0000 15273.7490 15397.3465 389376.0663 15273.7490 15397.3465 PRESSURE: 129 14083.4 674.311 -372.083 674.311 14840.2 568.994 -372.083 568.994 15438.8 GPRESSURE: 129 14522.7 697.988 -468.883 928.536 14912.1 684.494 -552.486 742.776 16198 ENERGY: 129 5995.6970 12142.3134 6866.7558 76.4087 -80428.3076 18212.4368 0.0000 0.0000 0.0000 -37134.6958 0.0000 -37134.6958 -37134.6958 0.0000 14787.4717 15210.9241 389376.0663 14787.4717 15210.9241 PRESSURE: 130 14056.3 1273.74 -610.537 1273.74 15452.5 -108.09 -610.537 -108.09 15330.4 GPRESSURE: 130 15636.8 1616.18 -459.804 1778.71 16429 76.84 -433.824 189.443 16961.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 6488.2294 11888.3823 6854.5008 95.8248 -81028.8406 19758.9578 0.0000 0.0000 0.0000 -35942.9455 0.0000 -35942.9455 -35942.9455 0.0000 14946.3696 16342.3151 389376.0663 14946.3696 16342.3151 LINE MINIMIZER BRACKET: DX 0.000155596 0.000311192 DU -832.213 1191.75 DUDX -7.40787e+06 -3.1339e+06 1.42937e+07 PRESSURE: 131 13921.4 713.619 -393.589 713.619 14721.8 520.554 -393.589 520.554 15265.6 GPRESSURE: 131 14556.1 772.414 -465.666 980.106 14952.1 632.5 -534.783 701.628 16170.7 ENERGY: 131 6008.9982 12066.3529 6864.0563 79.2463 -80564.3388 18273.2531 0.0000 0.0000 0.0000 -37272.4320 0.0000 -37272.4320 -37272.4320 0.0000 14636.2869 15226.3101 389376.0663 14636.2869 15226.3101 LINE MINIMIZER BRACKET: DX 7.00251e-05 0.000241167 DU -137.736 1329.49 DUDX -3.1339e+06 -727272 1.42937e+07 PRESSURE: 132 13880.1 732.563 -402.422 732.563 14701.5 496.405 -402.422 496.405 15216.2 GPRESSURE: 132 14589.7 806.785 -464.126 1004.16 14989.8 608.822 -526.304 681.54 16176.7 ENERGY: 132 6027.3311 12042.7489 6863.1057 80.4894 -80611.1739 18318.8047 0.0000 0.0000 0.0000 -37278.6941 0.0000 -37278.6941 -37278.6941 0.0000 14599.2605 15252.0550 389376.0663 14599.2605 15252.0550 LINE MINIMIZER BRACKET: DX 2.41167e-05 0.00021705 DU -6.26212 1335.75 DUDX -727272 219675 1.42937e+07 PRESSURE: 133 13888.8 727.916 -400.303 727.916 14705 502.345 -400.303 502.345 15226.9 GPRESSURE: 133 14580.9 798.432 -464.492 998.271 14979.9 614.565 -528.347 686.466 16174.5 ENERGY: 133 6022.5156 12048.0428 6863.3236 80.1927 -80600.4500 18307.0812 0.0000 0.0000 0.0000 -37279.2942 0.0000 -37279.2942 -37279.2942 0.0000 14606.9376 15245.0858 389376.0663 14606.9376 15245.0858 LINE MINIMIZER BRACKET: DX 1.85904e-05 5.52624e-06 DU -6.86215 0.600027 DUDX -727272 -3641.59 219675 LINE MINIMIZER REDUCING GRADIENT FROM 1.51413e+07 TO 15141.3 PRESSURE: 134 13588.7 566.795 -336.099 566.795 14155.7 485.6 -336.099 485.6 14706.6 GPRESSURE: 134 14737.5 692.391 -421.727 643.263 14562.7 639.36 -418.381 697.834 15778.9 ENERGY: 134 5949.8879 11853.8380 6855.2962 79.4062 -80839.0424 18012.4070 0.0000 0.0000 0.0000 -38088.2071 0.0000 -38088.2071 -38088.2071 0.0000 14150.3240 15026.3708 389376.0663 14150.3240 15026.3708 PRESSURE: 135 13426.7 279.342 -262.215 279.342 13948.8 429.797 -262.215 429.797 14220.7 GPRESSURE: 135 15367 516.408 -409.706 -324.298 14435.4 693.163 -256.438 684.199 15447.1 ENERGY: 135 6006.8287 11693.7720 6847.7384 78.9897 -81073.9134 18000.8766 0.0000 0.0000 0.0000 -38445.7080 0.0000 -38445.7080 -38445.7080 0.0000 13865.3883 15083.1453 389376.0663 13865.3883 15083.1453 PRESSURE: 136 12594.8 509.07 -253.321 509.07 13690.4 827.995 -253.321 827.995 13994.1 GPRESSURE: 136 14626.9 621.444 -363.889 -595.337 14664.9 1265.73 -833.405 1308.7 15849 ENERGY: 136 6498.7078 11476.6222 6834.1300 79.3451 -81527.9933 18289.2718 0.0000 0.0000 0.0000 -38349.9164 0.0000 -38349.9164 -38349.9164 0.0000 13426.4604 15046.9486 389376.0663 13426.4604 15046.9486 LINE MINIMIZER BRACKET: DX 0.000122322 0.000244644 DU -357.501 95.7916 DUDX -4.82114e+06 -1.23118e+06 4.35614e+06 PRESSURE: 137 13162.4 142.404 -238.412 142.404 14029.6 435.539 -238.412 435.539 13918.4 GPRESSURE: 137 15486 419.662 -405.538 -1145.48 14572.4 810.788 -254.098 726.205 15302.3 ENERGY: 137 6135.8654 11594.8186 6842.3258 78.9304 -81248.9477 18096.8205 0.0000 0.0000 0.0000 -38500.1870 0.0000 -38500.1870 -38500.1870 0.0000 13703.4371 15120.2185 389376.0663 13703.4371 15120.2185 LINE MINIMIZER BRACKET: DX 9.28067e-05 0.000151838 DU -54.4789 150.271 DUDX -1.23118e+06 -239189 4.35614e+06 PRESSURE: 138 13100.3 149.283 -238.134 149.283 14036.6 448.523 -238.134 448.523 13881.3 GPRESSURE: 138 15432 422.306 -401.863 -1210.46 14598.5 837.888 -275.067 746.032 15296.8 ENERGY: 138 6163.8688 11580.5012 6841.4681 78.9426 -81277.2758 18109.0332 0.0000 0.0000 0.0000 -38503.4619 0.0000 -38503.4619 -38503.4619 0.0000 13672.7516 15109.0842 389376.0663 13672.7516 15109.0842 LINE MINIMIZER BRACKET: DX 1.51838e-05 0.000136654 DU -3.27489 153.545 DUDX -239189 -190144 4.35614e+06 PRESSURE: 139 13041.9 163.874 -238.413 163.874 14036.5 464.128 -238.413 464.128 13852.7 GPRESSURE: 139 15367.4 430.203 -397.559 -1243 14619.4 864.284 -299.689 768.516 15298.4 ENERGY: 139 6190.6953 11568.0742 6840.7030 78.9590 -81302.6812 18118.5595 0.0000 0.0000 0.0000 -38505.6902 0.0000 -38505.6902 -38505.6902 0.0000 13643.7028 15095.0711 389376.0663 13643.7028 15095.0711 LINE MINIMIZER BRACKET: DX 1.36654e-05 0.000122989 DU -2.22832 155.774 DUDX -190144 -132029 4.35614e+06 PRESSURE: 140 12988.2 183.563 -239.004 183.563 14030.1 481.58 -239.004 481.58 13831.5 GPRESSURE: 140 15298.3 441.623 -392.98 -1250.26 14635.4 889.792 -326.614 793.002 15306.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 6216.1424 11557.2647 6840.0202 78.9781 -81325.4612 18126.2173 0.0000 0.0000 0.0000 -38506.8384 0.0000 -38506.8384 -38506.8384 0.0000 13616.5965 15079.9555 389376.0663 13616.5965 15079.9555 LINE MINIMIZER BRACKET: DX 1.22989e-05 0.00011069 DU -1.14822 156.922 DUDX -132029 -51836.4 4.35614e+06 PRESSURE: 141 12939.7 206.202 -239.708 206.202 14018.5 500.22 -239.708 500.22 13816.7 GPRESSURE: 141 15229.2 455.114 -388.372 -1238.9 14647.1 914.333 -354.761 818.891 15318.7 ENERGY: 141 6240.0914 11547.8426 6839.4103 78.9989 -81345.9471 18132.7289 0.0000 0.0000 0.0000 -38506.8749 0.0000 -38506.8749 -38506.8749 0.0000 13591.6311 15065.0173 389376.0663 13591.6311 15065.0173 LINE MINIMIZER BRACKET: DX 1.1069e-05 9.96207e-05 DU -0.0365444 156.959 DUDX -51836.4 55807 4.35614e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.41313e+08 TO 141313 PRESSURE: 142 12912.8 -1623.9 -503.132 -1623.9 17691.9 1367.82 -503.132 1367.82 14564.4 GPRESSURE: 142 15406 -2224.88 -269.59 -4045.43 20962 -55.912 -2438.1 2756.53 16186.6 ENERGY: 142 6249.8632 11350.6114 6825.7013 74.5677 -81656.5953 20578.5584 0.0000 0.0000 0.0000 -36577.2934 0.0000 -36577.2934 -36577.2934 0.0000 15056.3668 17518.2149 389376.0663 15056.3668 17518.2149 LINE MINIMIZER BRACKET: DX 0 0.000113724 DU 0 1929.58 DUDX -1.41313e+08 -1.41313e+08 2.57228e+08 PRESSURE: 143 12217.8 635.646 -306.408 635.646 12809.5 707.81 -306.408 707.81 13775.2 GPRESSURE: 143 13614.1 695.893 -368.126 901.263 13863.7 910.736 -798.379 1087.65 15451.2 ENERGY: 143 6186.5475 11453.3494 6833.1503 76.9018 -81469.0692 17379.5347 0.0000 0.0000 0.0000 -39539.5854 0.0000 -39539.5854 -39539.5854 0.0000 12934.1798 14309.6735 389376.0663 12934.1798 14309.6735 LINE MINIMIZER BRACKET: DX 5.07666e-05 6.29575e-05 DU -1032.71 2962.29 DUDX -1.41313e+08 -3.20166e+06 2.57228e+08 PRESSURE: 144 12188.2 605.569 -313.561 605.569 12810.2 722.368 -313.561 722.368 13789.8 GPRESSURE: 144 13609.5 658.541 -382.765 856.052 13886.6 927.889 -845.042 1123.17 15491.6 ENERGY: 144 6186.7322 11442.7764 6832.3894 76.6543 -81486.6752 17394.8942 0.0000 0.0000 0.0000 -39553.2288 0.0000 -39553.2288 -39553.2288 0.0000 12929.3908 14329.2648 389376.0663 12929.3908 14329.2648 LINE MINIMIZER BRACKET: DX 6.29575e-06 5.66618e-05 DU -13.6434 2975.94 DUDX -3.20166e+06 -1.04659e+06 2.57228e+08 PRESSURE: 145 12167.3 571.188 -321.17 571.188 12825.1 735.587 -321.17 735.587 13807.7 GPRESSURE: 145 13614.7 615.684 -397.359 803.377 13924.8 942.389 -893.191 1158.44 15534.8 ENERGY: 145 6188.0976 11433.4064 6831.7075 76.4341 -81502.7299 17420.6566 0.0000 0.0000 0.0000 -39552.4277 0.0000 -39552.4277 -39552.4277 0.0000 12933.3813 14358.0890 389376.0663 12933.3813 14358.0890 LINE MINIMIZER BRACKET: DX 6.29575e-06 5.66618e-06 DU -13.6434 0.801066 DUDX -3.20166e+06 -1.04659e+06 1.44058e+06 PRESSURE: 146 12178.3 591.442 -316.769 591.442 12814.8 728.179 -316.769 728.179 13797.1 GPRESSURE: 146 13610.6 640.936 -389.035 834.516 13901 934.448 -865.468 1138.29 15509.8 ENERGY: 146 6187.1947 11438.6335 6832.0887 76.5570 -81493.7126 17404.6510 0.0000 0.0000 0.0000 -39554.5877 0.0000 -39554.5877 -39554.5877 0.0000 12930.0472 14340.4778 389376.0663 12930.0472 14340.4778 LINE MINIMIZER BRACKET: DX 2.49593e-06 3.17025e-06 DU -1.35894 2.16001 DUDX -1.04659e+06 -28972.5 1.44058e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.10137e+07 TO 21013.7 PRESSURE: 147 12068.3 553.508 -290.655 553.508 12730.7 603.07 -290.655 603.07 13467 GPRESSURE: 147 13324.2 653.844 -319.517 855.487 13714.8 755.93 -569.822 864.292 14928.3 ENERGY: 147 6019.8660 11359.3486 6829.3327 74.4118 -81508.8916 17053.6567 0.0000 0.0000 0.0000 -40172.2758 0.0000 -40172.2758 -40172.2758 0.0000 12755.3208 13989.0936 389376.0663 12755.3208 13989.0936 PRESSURE: 148 12022 518.217 -320.081 518.217 12702.8 560.291 -320.081 560.291 13398 GPRESSURE: 148 13193.4 614.583 -350.937 810.696 13623.2 693.856 -567.724 809.744 14742.3 ENERGY: 148 5874.7557 11281.9508 6826.5698 72.3817 -81526.5928 16884.2655 0.0000 0.0000 0.0000 -40586.6693 0.0000 -40586.6693 -40586.6693 0.0000 12707.6268 13852.9886 389376.0663 12707.6268 13852.9886 PRESSURE: 149 11996.9 474.163 -376.228 474.163 12736.5 531.288 -376.228 531.288 13440.8 GPRESSURE: 149 13035.4 540.786 -420.56 706.801 13560.1 635.994 -645.326 818.17 14609.3 ENERGY: 149 5645.3646 11133.2202 6821.0305 68.6891 -81565.6639 16717.0118 0.0000 0.0000 0.0000 -41180.3478 0.0000 -41180.3478 -41180.3478 0.0000 12724.7426 13734.9249 389376.0663 12724.7426 13734.9249 PRESSURE: 150 12071.6 420.795 -518.188 420.795 13147.9 571.106 -518.188 571.106 14050.8 GPRESSURE: 150 12910.5 372.74 -613.968 245.77 14031.2 616.876 -1158.76 1371.45 15081.5 TIMING: 150 CPU: 27.5334, 0.181438/step Wall: 27.5334, 0.181438/step, 0.194038 hours remaining, 2566.281250 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: 150 5374.3173 10865.8796 6810.2298 62.8378 -81647.6699 16900.5710 0.0000 0.0000 0.0000 -41633.8344 0.0000 -41633.8344 -41633.8344 0.0000 13090.1281 14007.7287 389376.0663 13090.1281 14007.7287 PRESSURE: 151 21413.1 -1081.4 -9772.99 -1081.4 27702.2 8942.04 -9772.99 8942.04 65091.4 GPRESSURE: 151 8699.07 11475 -8341.53 -22041.3 46300.8 9215.05 -59356.2 74097.2 90243.1 ENERGY: 151 5286.0985 10512.4259 6791.3708 56.7148 -81820.8854 51358.6001 0.0000 0.0000 0.0000 -7815.6753 0.0000 -7815.6753 -7815.6753 0.0000 38068.8926 48414.3166 389376.0663 38068.8926 48414.3166 LINE MINIMIZER BRACKET: DX 0.000191698 0.000383395 DU -453.487 33818.2 DUDX -4.95085e+06 977072 5.68048e+08 PRESSURE: 152 12051.1 428.923 -487.083 428.923 13046.5 551.175 -487.083 551.175 13891.8 GPRESSURE: 152 12916 401.801 -572.774 363.6 13877.4 606.079 -1012.81 1193.59 14910.7 ENERGY: 152 5402.3071 10901.8890 6811.7630 63.5659 -81635.5677 16813.1410 0.0000 0.0000 0.0000 -41642.9016 0.0000 -41642.9016 -41642.9016 0.0000 12996.4714 13901.3837 389376.0663 12996.4714 13901.3837 LINE MINIMIZER BRACKET: DX 0.000163681 2.80165e-05 DU -462.554 9.06723 DUDX -4.95085e+06 -282619 977072 PRESSURE: 153 12055.5 427.093 -493.8 427.093 13068.4 555.037 -493.8 555.037 13925.5 GPRESSURE: 153 12914.4 395.108 -581.777 338.733 13909.2 607.798 -1043.04 1229.86 14945.6 ENERGY: 153 5395.5019 10893.3889 6811.4038 63.3924 -81638.3851 16830.8207 0.0000 0.0000 0.0000 -41643.8774 0.0000 -41643.8774 -41643.8774 0.0000 13016.4602 13923.0872 389376.0663 13016.4602 13923.0872 LINE MINIMIZER BRACKET: DX 6.53023e-06 2.14863e-05 DU -0.975774 10.043 DUDX -282619 -11843.9 977072 LINE MINIMIZER REDUCING GRADIENT FROM 2.149e+07 TO 21490 PRESSURE: 154 12027.2 547.013 -563.909 547.013 12683.6 542.217 -563.909 542.217 13883.8 GPRESSURE: 154 12568.4 586.936 -587.317 805.979 12986.9 549.884 -712.42 791.253 14508.4 ENERGY: 154 4999.2688 10680.1697 6802.7647 58.8353 -81717.3661 16321.0858 0.0000 0.0000 0.0000 -42855.2418 0.0000 -42855.2418 -42855.2418 0.0000 12864.8835 13354.5689 389376.0663 12864.8835 13354.5689 PRESSURE: 155 12138.7 498.48 -763.971 498.48 12718.4 673.776 -763.971 673.776 14227.5 GPRESSURE: 155 12473.9 521.43 -747.086 780.044 12847.4 673.453 -903.373 944.261 14641.7 ENERGY: 155 4764.2910 10502.4182 6794.7328 55.5020 -81798.6954 16304.5168 0.0000 0.0000 0.0000 -43377.2346 0.0000 -43377.2346 -43377.2346 0.0000 13028.2101 13320.9814 389376.0663 13028.2101 13320.9814 PRESSURE: 156 13575.7 186.894 -4211.96 186.894 13825.6 34.4092 -4211.96 34.4092 25290.3 GPRESSURE: 156 14904.5 -1800.72 -5482.81 1748.08 11930.4 -1050.54 -10608 9260.47 31312.8 ENERGY: 156 4815.3046 10243.3027 6781.1767 51.7205 -81976.5898 22322.6248 0.0000 0.0000 0.0000 -37762.4604 0.0000 -37762.4604 -37762.4604 0.0000 17563.8677 19382.5477 389376.0663 17563.8677 19382.5477 LINE MINIMIZER BRACKET: DX 0.000110564 0.000221128 DU -521.993 5614.77 DUDX -7.21918e+06 -1.83441e+06 1.19133e+08 PRESSURE: 157 12179.9 477.996 -835.379 477.996 12745 709.089 -835.379 709.089 14364.7 GPRESSURE: 157 12481.9 488.62 -817.958 764.121 12840.8 706.999 -994.74 1014.77 14765.1 ENERGY: 157 4737.8946 10470.8751 6793.2132 54.9655 -81815.3321 16357.6741 0.0000 0.0000 0.0000 -43400.7096 0.0000 -43400.7096 -43400.7096 0.0000 13096.5447 13362.5822 389376.0663 13096.5447 13362.5822 LINE MINIMIZER BRACKET: DX 2.21128e-05 0.000199015 DU -23.475 5638.25 DUDX -1.83441e+06 -240283 1.19133e+08 PRESSURE: 158 12224.7 455.948 -914.979 455.948 12774.9 743.829 -914.979 743.829 14526.5 GPRESSURE: 158 12500.9 450.088 -901.327 747.943 12839 739.086 -1107.02 1102.46 14930.7 ENERGY: 158 4720.2337 10443.5851 6791.8729 54.5164 -81830.5800 16431.8301 0.0000 0.0000 0.0000 -43388.5418 0.0000 -43388.5418 -43388.5418 0.0000 13175.3779 13423.5234 389376.0663 13175.3779 13423.5234 LINE MINIMIZER BRACKET: DX 2.21128e-05 1.99015e-05 DU -23.475 12.1678 DUDX -1.83441e+06 -240283 1.53354e+06 PRESSURE: 159 12185.7 475.099 -845.635 475.099 12748.9 713.825 -845.635 713.825 14385 GPRESSURE: 159 12483.8 483.757 -828.467 761.926 12840.3 711.441 -1008.61 1025.55 14784.8 ENERGY: 159 4735.0520 10466.9627 6793.0225 54.9003 -81817.4764 16366.4618 0.0000 0.0000 0.0000 -43401.0770 0.0000 -43401.0770 -43401.0770 0.0000 13106.5448 13369.6591 389376.0663 13106.5448 13369.6591 LINE MINIMIZER BRACKET: DX 2.80738e-06 1.70941e-05 DU -0.367432 12.5352 DUDX -240283 -12438.4 1.53354e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.66546e+07 TO 26654.6 PRESSURE: 160 11916.2 569.962 -518.207 569.962 12541.3 561.467 -518.207 561.467 13546.2 GPRESSURE: 160 12039.8 583.347 -460.527 833.891 12544.7 577.552 -596.691 712.423 13686.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 4626.0578 10290.8858 6784.7398 52.5206 -81934.1932 15632.9724 0.0000 0.0000 0.0000 -44547.0168 0.0000 -44547.0168 -44547.0168 0.0000 12667.9037 12756.9252 389376.0663 12667.9037 12756.9252 PRESSURE: 161 11809.3 583.642 -455.613 583.642 12504.2 604.896 -455.613 604.896 13327.3 GPRESSURE: 161 11798.4 565.232 -420.332 831.236 12433.2 644.082 -530.376 738.948 13381.3 ENERGY: 161 4705.5745 10150.6200 6777.6618 51.1234 -82041.8985 15408.1566 0.0000 0.0000 0.0000 -44948.7623 0.0000 -44948.7623 -44948.7623 0.0000 12546.9406 12537.6352 389376.0663 12546.9406 12537.6352 PRESSURE: 162 12208.9 1184.36 36.6878 1184.36 13182.2 1006.01 36.6878 1006.01 13272.2 GPRESSURE: 162 12343.5 1704.56 -51.1282 1626.77 13623.6 1090.65 70.8551 1602.8 13325.8 ENERGY: 162 5302.7900 9969.9771 6767.1983 50.6709 -82281.3339 15968.3051 0.0000 0.0000 0.0000 -44222.3925 0.0000 -44222.3925 -44222.3925 0.0000 12887.7689 13097.6553 389376.0663 12887.7689 13097.6553 LINE MINIMIZER BRACKET: DX 8.66345e-05 0.000173269 DU -401.746 726.37 DUDX -7.40978e+06 -2.16257e+06 1.2951e+07 PRESSURE: 163 11783.8 601.679 -426.077 601.679 12523.3 634.891 -426.077 634.891 13281.5 GPRESSURE: 163 11737.9 573.647 -407.52 846.033 12440.9 685.168 -505.519 778.009 13324.3 ENERGY: 163 4771.4264 10110.1971 6775.5516 50.8393 -82076.1882 15379.7260 0.0000 0.0000 0.0000 -44988.4478 0.0000 -44988.4478 -44988.4478 0.0000 12529.5529 12501.0406 389376.0663 12529.5529 12501.0406 LINE MINIMIZER BRACKET: DX 2.94825e-05 0.000143787 DU -39.6855 766.055 DUDX -2.16257e+06 -514913 1.2951e+07 PRESSURE: 164 11774.7 615.552 -407.433 615.552 12541.1 653.322 -407.433 653.322 13264.2 GPRESSURE: 164 11715.2 585.399 -398.295 859.978 12458.4 709.507 -489.281 804.949 13303.2 ENERGY: 164 4809.5482 10091.7712 6774.5746 50.7331 -82092.7527 15376.3731 0.0000 0.0000 0.0000 -44989.7525 0.0000 -44989.7525 -44989.7525 0.0000 12526.6807 12492.2791 389376.0663 12526.6807 12492.2791 LINE MINIMIZER BRACKET: DX 1.43787e-05 0.000129408 DU -1.3047 767.36 DUDX -514913 340430 1.2951e+07 PRESSURE: 165 11777.9 609.578 -415.179 609.578 12533.3 645.703 -415.179 645.703 13270.6 GPRESSURE: 165 11723.5 579.947 -402.243 853.8 12450.2 699.532 -496.113 793.565 13311 ENERGY: 165 4794.0601 10098.9434 6774.9563 50.7725 -82086.2313 15376.7666 0.0000 0.0000 0.0000 -44990.7324 0.0000 -44990.7324 -44990.7324 0.0000 12527.2754 12494.8811 389376.0663 12527.2754 12494.8811 LINE MINIMIZER BRACKET: DX 8.7023e-06 5.67635e-06 DU -2.28461 0.979916 DUDX -514913 -3416.64 340430 LINE MINIMIZER REDUCING GRADIENT FROM 1.02241e+07 TO 10224.1 PRESSURE: 166 11504.8 502.351 -405.415 502.351 12140.7 629.158 -405.415 629.158 12950.8 GPRESSURE: 166 11445.5 476.841 -390.308 736.966 12053.9 694.318 -488.917 752.627 13000.8 ENERGY: 166 4645.5230 9973.9765 6770.3003 50.4202 -82244.3324 15012.4179 0.0000 0.0000 0.0000 -45791.6946 0.0000 -45791.6946 -45791.6946 0.0000 12198.7578 12166.7352 389376.0663 12198.7578 12166.7352 PRESSURE: 167 11260.7 418.035 -403.441 418.035 11832.5 621.765 -403.441 621.765 12704 GPRESSURE: 167 11213.1 402.553 -382.282 640.383 11752.6 694.866 -480.249 733.073 12776.3 ENERGY: 167 4538.3098 9863.1726 6766.2095 50.5147 -82407.1556 14758.1086 0.0000 0.0000 0.0000 -46430.8405 0.0000 -46430.8405 -46430.8405 0.0000 11932.4264 11913.9906 389376.0663 11932.4264 11913.9906 PRESSURE: 168 10836.9 271.793 -444.35 271.793 11383.3 583.146 -444.35 583.146 12406.8 GPRESSURE: 168 10857.3 285.422 -410.674 466.231 11351.4 681.017 -473.7 698.197 12567.6 ENERGY: 168 4463.0286 9683.3656 6759.7445 52.1489 -82738.8127 14519.4239 0.0000 0.0000 0.0000 -47261.1011 0.0000 -47261.1011 -47261.1011 0.0000 11542.3289 11592.0737 389376.0663 11542.3289 11592.0737 PRESSURE: 169 10175.3 -195.427 -377.68 -195.427 10913.9 460.305 -377.68 460.305 12661.2 GPRESSURE: 169 10597.1 -84.5582 -368.327 -88.6916 11100.8 766.047 -229.632 590.317 13193.5 ENERGY: 169 4913.9533 9487.4402 6753.1703 62.0603 -83417.1336 15014.8003 0.0000 0.0000 0.0000 -47185.7093 0.0000 -47185.7093 -47185.7093 0.0000 11250.1560 11630.4706 389376.0663 11250.1560 11630.4706 LINE MINIMIZER BRACKET: DX 0.00023072 0.00046144 DU -830.261 75.3917 DUDX -4.88806e+06 -2.27399e+06 2.06215e+06 PRESSURE: 170 10485.3 99.5653 -519.48 99.5653 11090.4 493.52 -519.48 493.52 12482.2 GPRESSURE: 170 10632.2 146.814 -483.557 262.742 11142.6 648.812 -469.807 626.758 12777.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 4570.4429 9565.2833 6755.6791 55.5829 -83051.1292 14626.4582 0.0000 0.0000 0.0000 -47477.6827 0.0000 -47477.6827 -47477.6827 0.0000 11352.6389 11517.4852 389376.0663 11352.6389 11517.4852 LINE MINIMIZER BRACKET: DX 0.000215254 0.000246186 DU -216.582 291.973 DUDX -2.27399e+06 197217 2.06215e+06 PRESSURE: 171 10519.6 120.494 -514.708 120.494 11115.5 502.581 -514.708 502.581 12458.8 GPRESSURE: 171 10650.3 163.929 -478.191 287.169 11157.8 649.933 -474.131 633.984 12738.3 ENERGY: 171 4551.7541 9574.9604 6756.0034 55.1504 -83019.6579 14602.2005 0.0000 0.0000 0.0000 -47479.5891 0.0000 -47479.5891 -47479.5891 0.0000 11364.6416 11515.4541 389376.0663 11364.6416 11515.4541 LINE MINIMIZER BRACKET: DX 0.000193729 2.15254e-05 DU -218.488 1.90635 DUDX -2.27399e+06 -23375.7 197217 PRESSURE: 172 10516 118.358 -515.275 118.358 11112.9 501.611 -515.275 501.611 12461.1 GPRESSURE: 172 10648.4 162.184 -478.809 284.673 11156.1 649.765 -473.756 633.211 12742.2 ENERGY: 172 4553.6218 9573.9281 6755.9687 55.1946 -83022.9402 14604.6137 0.0000 0.0000 0.0000 -47479.6134 0.0000 -47479.6134 -47479.6134 0.0000 11363.3312 11515.5791 389376.0663 11363.3312 11515.5791 LINE MINIMIZER BRACKET: DX 2.24754e-06 1.92779e-05 DU -0.0242725 1.93062 DUDX -23375.7 152.794 197217 LINE MINIMIZER REDUCING GRADIENT FROM 1.37308e+07 TO 13730.8 PRESSURE: 173 9997.58 0.945106 -299.1 0.945106 10430.4 516.787 -299.1 516.787 11883.7 GPRESSURE: 173 10378.5 81.0231 -265.924 187.29 10679.4 646.778 -319.113 588.663 12373.8 ENERGY: 173 4524.2200 9401.6061 6750.2368 56.5801 -83417.7612 14236.4579 0.0000 0.0000 0.0000 -48448.6604 0.0000 -48448.6604 -48448.6604 0.0000 10770.5671 11143.8907 389376.0663 10770.5671 11143.8907 PRESSURE: 174 11471.6 -664.774 242.241 -664.774 10514.3 -107.265 242.241 -107.265 13515.5 GPRESSURE: 174 14286.7 1423.42 341.831 -1407.97 9840.85 -254.244 1771.23 1237.06 14387.1 ENERGY: 174 4617.9905 9278.4195 6746.1396 59.0248 -83839.2709 16251.1303 0.0000 0.0000 0.0000 -46886.5662 0.0000 -46886.5662 -46886.5662 0.0000 11833.7838 12838.2460 389376.0663 11833.7838 12838.2460 LINE MINIMIZER BRACKET: DX 0.000153837 0.000153837 DU -969.047 1562.09 DUDX -1.37308e+07 -2.40377e+06 4.68599e+07 PRESSURE: 175 9977.1 -6.51411 -298.305 -6.51411 10372.1 487.615 -298.305 487.615 11901.8 GPRESSURE: 175 10399.1 91.7596 -262.973 179.02 10640.6 615.995 -317.812 561.162 12419.4 ENERGY: 175 4527.9600 9387.0547 6749.7562 56.7758 -83458.7079 14258.2323 0.0000 0.0000 0.0000 -48478.9289 0.0000 -48478.9289 -48478.9289 0.0000 10750.3366 11153.0144 389376.0663 10750.3366 11153.0144 LINE MINIMIZER BRACKET: DX 1.53837e-05 0.000138453 DU -30.2685 1592.36 DUDX -2.40377e+06 -1.51037e+06 4.68599e+07 PRESSURE: 176 9970.06 -14.4646 -297.59 -14.4646 10322.5 456.738 -297.59 456.738 11927.3 GPRESSURE: 176 10438.1 109.295 -259.029 168.296 10605.9 582.873 -313.406 536.064 12472 ENERGY: 176 4532.3840 9374.3786 6749.3377 56.9610 -83495.8454 14289.3797 0.0000 0.0000 0.0000 -48493.4044 0.0000 -48493.4044 -48493.4044 0.0000 10739.9644 11172.0333 389376.0663 10739.9644 11172.0333 LINE MINIMIZER BRACKET: DX 1.38453e-05 0.000124608 DU -14.4755 1606.84 DUDX -1.51037e+06 -553442 4.68599e+07 PRESSURE: 177 9976.23 -23.6529 -295.861 -23.6529 10281 425.052 -295.861 425.052 11958.2 GPRESSURE: 177 10496.3 133.876 -252.908 153.687 10574.1 548.035 -304.114 514.846 12529.8 ENERGY: 177 4537.2262 9363.3115 6748.9722 57.1351 -83529.5433 14328.8841 0.0000 0.0000 0.0000 -48494.0143 0.0000 -48494.0143 -48494.0143 0.0000 10738.4631 11200.0806 389376.0663 10738.4631 11200.0806 LINE MINIMIZER BRACKET: DX 1.24608e-05 0.000112147 DU -0.609823 1607.45 DUDX -553442 494617 4.68599e+07 PRESSURE: 178 9971.73 -19.1571 -296.843 -19.1571 10299.4 439.936 -296.843 439.936 11943.2 GPRESSURE: 178 10466.7 121.485 -256.092 161.092 10588.7 564.524 -309.159 524.218 12502.2 ENERGY: 178 4534.9218 9368.3067 6749.1372 57.0550 -83514.1857 14309.4047 0.0000 0.0000 0.0000 -48495.3603 0.0000 -48495.3603 -48495.3603 0.0000 10738.1053 11185.8691 389376.0663 10738.1053 11185.8691 LINE MINIMIZER BRACKET: DX 6.79135e-06 5.66944e-06 DU -1.9559 1.34608 DUDX -553442 -8722.2 494617 LINE MINIMIZER REDUCING GRADIENT FROM 1.95533e+07 TO 19553.3 PRESSURE: 179 9986.35 -94.4133 -130.782 -94.4133 9976.15 408.337 -130.782 408.337 11386.2 GPRESSURE: 179 10858.4 302.081 -80.4798 -70.9274 10189.2 476.52 22.5244 709.47 12149.7 ENERGY: 179 4494.7814 9262.8540 6745.2852 56.7933 -83757.7877 14165.5797 0.0000 0.0000 0.0000 -49032.4941 0.0000 -49032.4941 -49032.4941 0.0000 10449.5764 11065.7727 389376.0663 10449.5764 11065.7727 PRESSURE: 180 10565.7 -18.2129 -18.3087 -18.2129 9827.21 460.58 -18.3087 460.58 11619.7 GPRESSURE: 180 11733.9 332.682 -209.42 -282.914 9943.7 551.608 -12.4074 821.055 12772.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 4501.2504 9177.3974 6741.8841 56.8031 -83980.8523 14760.4771 0.0000 0.0000 0.0000 -48743.0403 0.0000 -48743.0403 -48743.0403 0.0000 10670.8788 11483.5102 389376.0663 10670.8788 11483.5102 LINE MINIMIZER BRACKET: DX 5.83536e-05 5.83536e-05 DU -537.134 289.454 DUDX -1.95533e+07 -2.89189e+06 1.75784e+07 PRESSURE: 181 10016.7 -113.511 -100.167 -113.511 9944.66 394.5 -100.167 394.5 11374.1 GPRESSURE: 181 10964.8 322.126 -62.2159 -146.626 10117.1 449.842 81.0704 741.887 12189.7 ENERGY: 181 4492.4699 9245.5954 6744.6267 56.7744 -83800.8423 14210.0903 0.0000 0.0000 0.0000 -49051.2856 0.0000 -49051.2856 -49051.2856 0.0000 10445.1661 11090.5330 389376.0663 10445.1661 11090.5330 LINE MINIMIZER BRACKET: DX 1.07455e-05 4.76081e-05 DU -18.7915 308.245 DUDX -2.89189e+06 -592474 1.75784e+07 PRESSURE: 182 10034.5 -119.37 -88.9057 -119.37 9933.11 389.143 -88.9057 389.143 11376.4 GPRESSURE: 182 11013.6 327.928 -59.8703 -178.894 10087.7 439.848 100.756 754.435 12216.8 ENERGY: 182 4491.9512 9238.1668 6744.3397 56.7690 -83819.6463 14236.7943 0.0000 0.0000 0.0000 -49051.6253 0.0000 -49051.6253 -49051.6253 0.0000 10448.0103 11106.0362 389376.0663 10448.0103 11106.0362 LINE MINIMIZER BRACKET: DX 4.76081e-06 4.28473e-05 DU -0.339699 308.585 DUDX -592474 459046 1.75784e+07 PRESSURE: 183 10026.4 -117.09 -93.5919 -117.09 9937.94 391.345 -93.5919 391.345 11374.9 GPRESSURE: 183 10992.3 325.65 -60.4084 -165.129 10100.1 443.947 92.8026 749.147 12204.4 ENERGY: 183 4492.1376 9241.3650 6744.4635 56.7711 -83811.5438 14224.6997 0.0000 0.0000 0.0000 -49052.1068 0.0000 -49052.1068 -49052.1068 0.0000 10446.3943 11098.9457 389376.0663 10446.3943 11098.9457 LINE MINIMIZER BRACKET: DX 2.70063e-06 2.06018e-06 DU -0.821231 0.481532 DUDX -592474 -698.371 459046 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3.37552e+07 TO 33755.2 PRESSURE: 184 9400.2 136.081 -182.068 136.081 9713.49 533.266 -182.068 533.266 10788.8 GPRESSURE: 184 9812.6 131.682 -165.471 289.733 10113.4 640.756 -193.208 627.644 11374.5 ENERGY: 184 4149.1411 9135.4407 6741.5184 53.6381 -83800.7591 13411.8783 0.0000 0.0000 0.0000 -50309.1425 0.0000 -50309.1425 -50309.1425 0.0000 9967.5023 10433.4880 389376.0663 9967.5023 10433.4880 PRESSURE: 185 9373.34 227.393 -149.861 227.393 9715.44 578.027 -149.861 578.027 10854.1 GPRESSURE: 185 9693.85 191.555 -136.688 341.632 10058.4 675.192 -159.399 698.233 11365.5 ENERGY: 185 3930.5676 9033.9750 6738.6663 50.9070 -83819.0962 13306.3352 0.0000 0.0000 0.0000 -50758.6450 0.0000 -50758.6450 -50758.6450 0.0000 9980.9665 10372.5922 389376.0663 9980.9665 10372.5922 PRESSURE: 186 9687.1 387.505 440.376 387.505 10544.9 788.792 440.376 788.792 12024 GPRESSURE: 186 9930.94 289.931 538.744 458.365 11101.5 668.92 470.838 955.159 12454 ENERGY: 186 3824.3744 8867.9939 6733.2485 46.6264 -83828.3059 14204.2341 0.0000 0.0000 0.0000 -50151.8287 0.0000 -50151.8287 -50151.8287 0.0000 10752.0147 11162.1349 389376.0663 10752.0147 11162.1349 LINE MINIMIZER BRACKET: DX 0.000128 0.000256 DU -449.503 606.816 DUDX -4.87867e+06 -2.17441e+06 1.10231e+07 PRESSURE: 187 9390.23 279.085 -101.249 279.085 9746.89 619.582 -101.249 619.582 10987.6 GPRESSURE: 187 9680.3 232.573 -85.867 380.125 10072.4 715.95 -104.713 754.356 11468.1 ENERGY: 187 3865.7025 8988.9111 6737.3344 49.7403 -83828.0345 13339.9555 0.0000 0.0000 0.0000 -50846.3906 0.0000 -50846.3906 -50846.3906 0.0000 10041.5665 10406.9255 389376.0663 10041.5665 10406.9255 LINE MINIMIZER BRACKET: DX 6.12403e-05 0.00019476 DU -87.7456 694.562 DUDX -2.17441e+06 -628659 1.10231e+07 PRESSURE: 188 9399.4 296.959 -78.0022 296.959 9765.25 637.561 -78.0022 637.561 11047.3 GPRESSURE: 188 9681.57 247.871 -61.1899 394.794 10087.4 734.214 -78.54 777.725 11518.3 ENERGY: 188 3850.2399 8975.2103 6736.9154 49.3882 -83830.2597 13365.4298 0.0000 0.0000 0.0000 -50853.0760 0.0000 -50853.0760 -50853.0760 0.0000 10070.6382 10429.0912 389376.0663 10070.6382 10429.0912 LINE MINIMIZER BRACKET: DX 1.9476e-05 0.000175284 DU -6.68538 701.247 DUDX -628659 -50384.1 1.10231e+07 PRESSURE: 189 9409.52 313.451 -53.0366 313.451 9786.55 655.821 -53.0366 655.821 11108.9 GPRESSURE: 189 9685.3 262.381 -34.5922 408.778 10106.9 752.626 -50.5755 801.145 11571.5 ENERGY: 189 3838.4426 8963.1641 6736.5403 49.0790 -83831.8689 13395.5718 0.0000 0.0000 0.0000 -50849.0712 0.0000 -50849.0712 -50849.0712 0.0000 10101.6508 10454.5609 389376.0663 10101.6508 10454.5609 LINE MINIMIZER BRACKET: DX 1.9476e-05 1.75284e-05 DU -6.68538 4.00481 DUDX -628659 -50384.1 513947 PRESSURE: 190 9400.32 298.595 -75.6869 298.595 9767.16 639.302 -75.6869 639.302 11053.1 GPRESSURE: 190 9681.82 249.296 -58.7267 396.165 10089 735.98 -75.9397 779.97 11523.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 3848.9699 8973.9934 6736.8778 49.3569 -83830.4426 13368.1247 0.0000 0.0000 0.0000 -50853.1198 0.0000 -50853.1198 -50853.1198 0.0000 10073.5210 10431.3901 389376.0663 10073.5210 10431.3901 LINE MINIMIZER BRACKET: DX 1.75284e-06 1.57755e-05 DU -0.0438411 4.04865 DUDX -50384.1 4094.98 513947 LINE MINIMIZER REDUCING GRADIENT FROM 6.37723e+06 TO 6377.23 PRESSURE: 191 9346.29 292.499 -139.136 292.499 9717.76 594.686 -139.136 594.686 10790 GPRESSURE: 191 9610.17 241.578 -127.775 387.443 10022.1 685.747 -163.392 725.937 11233.8 ENERGY: 191 3787.0076 8918.8534 6734.6459 47.9214 -83863.2573 13178.3735 0.0000 0.0000 0.0000 -51196.4555 0.0000 -51196.4555 -51196.4555 0.0000 9951.3559 10288.7141 389376.0663 9951.3559 10288.7141 PRESSURE: 192 9302.75 290.283 -165.436 290.283 9674.41 561.224 -165.436 561.224 10670.8 GPRESSURE: 192 9554.03 240.748 -159.237 385.047 9965.09 648.838 -204.335 691.643 11088.7 ENERGY: 192 3735.1982 8865.7763 6732.4668 46.6463 -83896.6539 13066.0489 0.0000 0.0000 0.0000 -51450.5174 0.0000 -51450.5174 -51450.5174 0.0000 9882.6378 10202.6014 389376.0663 9882.6378 10202.6014 PRESSURE: 193 9229.19 290.348 -177.829 290.348 9603.05 507.757 -177.829 507.757 10551.4 GPRESSURE: 193 9464.59 246.7 -180.726 389.292 9877.03 591.093 -238.785 641.943 10926.2 ENERGY: 193 3662.1949 8765.9894 6728.2761 44.5894 -83965.9165 12919.7351 0.0000 0.0000 0.0000 -51845.1316 0.0000 -51845.1316 -51845.1316 0.0000 9794.5547 10089.2803 389376.0663 9794.5547 10089.2803 PRESSURE: 194 9115.48 278.53 -139.324 278.53 9537.54 387.326 -139.324 387.326 10420.5 GPRESSURE: 194 9349.37 250.727 -142.289 400.61 9838.92 441.24 -241.357 516.314 10767.1 ENERGY: 194 3639.9675 8592.9678 6720.7931 42.5307 -84118.0291 12770.0960 0.0000 0.0000 0.0000 -52351.6740 0.0000 -52351.6740 -52351.6740 0.0000 9691.1758 9985.1407 389376.0663 9691.1758 9985.1407 PRESSURE: 195 10809.8 860.182 103.066 860.182 12777.7 -2312.31 103.066 -2312.31 12348.9 GPRESSURE: 195 13689.5 5049.28 2115.19 3512.36 19531.3 -3305.53 -1400.73 -6045.7 14343.8 ENERGY: 195 4104.9477 8357.4839 6710.7869 47.1357 -84472.3276 16119.6074 0.0000 0.0000 0.0000 -49132.3659 0.0000 -49132.3659 -49132.3659 0.0000 11978.7795 15854.8511 389376.0663 11978.7795 15854.8511 LINE MINIMIZER BRACKET: DX 0.000385872 0.000771744 DU -506.542 3219.31 DUDX -1.78072e+06 -782695 1.46378e+07 PRESSURE: 196 9103.7 271.167 -121.201 271.167 9547.65 351.136 -121.201 351.136 10408.4 GPRESSURE: 196 9344.55 250.342 -114.708 402.306 9875.22 387.376 -231.212 472.802 10766.6 ENERGY: 196 3655.5739 8562.7377 6719.4788 42.4593 -84150.8619 12769.3608 0.0000 0.0000 0.0000 -52401.2515 0.0000 -52401.2515 -52401.2515 0.0000 9686.5697 9995.4443 389376.0663 9686.5697 9995.4443 LINE MINIMIZER BRACKET: DX 7.71744e-05 0.00069457 DU -49.5774 3268.89 DUDX -782695 -490820 1.46378e+07 PRESSURE: 197 9100.83 263.174 -99.7785 263.174 9569.64 311.162 -99.7785 311.162 10405.1 GPRESSURE: 197 9353.24 254.8 -78.1458 406.106 9934.72 324.506 -216.203 423.144 10783.1 ENERGY: 197 3675.4014 8536.7953 6718.3570 42.4945 -84181.0443 12783.7161 0.0000 0.0000 0.0000 -52424.2800 0.0000 -52424.2800 -52424.2800 0.0000 9691.8461 10023.6817 389376.0663 9691.8461 10023.6817 LINE MINIMIZER BRACKET: DX 6.9457e-05 0.000625113 DU -23.0285 3291.91 DUDX -490820 -158379 1.46378e+07 PRESSURE: 198 9108.34 255.799 -74.7976 255.799 9604.13 266.991 -74.7976 266.991 10410.8 GPRESSURE: 198 9379.27 270.031 -31.2321 414.966 10021.6 252.312 -195.715 367.198 10817.1 ENERGY: 198 3697.9527 8514.4747 6717.4000 42.6071 -84208.6649 12813.6726 0.0000 0.0000 0.0000 -52422.5577 0.0000 -52422.5577 -52422.5577 0.0000 9707.7577 10072.6438 389376.0663 9707.7577 10072.6438 LINE MINIMIZER BRACKET: DX 6.9457e-05 6.25113e-05 DU -23.0285 1.72224 DUDX -490820 -158379 229635 PRESSURE: 199 9102.59 259.952 -89.8837 259.952 9582.32 293.451 -89.8837 293.451 10406.3 GPRESSURE: 199 9361.64 259.359 -60.0844 408.931 9966.99 295.818 -208.412 400.812 10795 ENERGY: 199 3684.4598 8527.1696 6717.9432 42.5330 -84192.7608 12794.1613 0.0000 0.0000 0.0000 -52426.4938 0.0000 -52426.4938 -52426.4938 0.0000 9697.0822 10041.2090 389376.0663 9697.0822 10041.2090 LINE MINIMIZER BRACKET: DX 2.66242e-05 3.58871e-05 DU -2.21386 3.9361 DUDX -158379 -5719.79 229635 LINE MINIMIZER REDUCING GRADIENT FROM 7.9096e+06 TO 7909.6 PRESSURE: 200 8901.55 417.268 -159.976 417.268 9354.58 427.513 -159.976 427.513 10083.2 GPRESSURE: 200 9185 584.377 -210.089 590.861 9779.58 570.031 -296.083 599.437 10362.7 TIMING: 200 CPU: 36.2176, 0.173685/step Wall: 36.2176, 0.173685/step, 0.183334 hours remaining, 2566.417969 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: 200 3667.2650 8366.3579 6711.9313 42.9046 -84382.3332 12496.9339 0.0000 0.0000 0.0000 -53096.9404 0.0000 -53096.9404 -53096.9404 0.0000 9446.4368 9775.7725 389376.0663 9446.4368 9775.7725 PRESSURE: 201 10000.3 2809.23 -872.86 2809.23 13667 -814.543 -872.86 -814.543 10289.3 GPRESSURE: 201 10626.4 7449.31 -422.534 3609 22376.7 296.484 -1212.76 -3006.52 10296.3 ENERGY: 201 3681.6919 8230.2997 6706.6363 44.4540 -84588.6276 15187.1234 0.0000 0.0000 0.0000 -50738.4223 0.0000 -50738.4223 -50738.4223 0.0000 11318.8732 14433.1292 389376.0663 11318.8732 14433.1292 LINE MINIMIZER BRACKET: DX 0.000203747 0.000203747 DU -670.447 2358.52 DUDX -7.9096e+06 -1.57384e+06 5.44391e+07 PRESSURE: 202 8896.95 444.338 -164.302 444.338 9384.07 425.812 -164.302 425.812 10063.1 GPRESSURE: 202 9184.75 651.365 -212.365 624.545 9876.63 576.572 -303.464 590.95 10340.9 ENERGY: 202 3667.3770 8351.6264 6711.3700 43.0071 -84402.3197 12505.6695 0.0000 0.0000 0.0000 -53123.2698 0.0000 -53123.2698 -53123.2698 0.0000 9448.0538 9800.7525 389376.0663 9448.0538 9800.7525 LINE MINIMIZER BRACKET: DX 2.03747e-05 0.000183372 DU -26.3294 2384.85 DUDX -1.57384e+06 -977608 5.44391e+07 PRESSURE: 203 8898.23 478.089 -169.855 478.089 9429.18 421.338 -169.855 421.338 10046.3 GPRESSURE: 203 9190.96 736.138 -214.215 666.226 10011 582.597 -312.157 576.012 10322.3 ENERGY: 203 3667.7445 8338.5801 6710.8709 43.1093 -84420.3837 12525.3644 0.0000 0.0000 0.0000 -53134.7144 0.0000 -53134.7144 -53134.7144 0.0000 9457.9181 9841.4154 389376.0663 9457.9181 9841.4154 LINE MINIMIZER BRACKET: DX 1.83372e-05 0.000165035 DU -11.4446 2396.29 DUDX -977608 -237649 5.44391e+07 PRESSURE: 204 8905.31 519.338 -176.909 519.338 9490.58 413.605 -176.909 413.605 10032.4 GPRESSURE: 204 9203.75 841.204 -215.793 716.972 10186.1 588.077 -322.506 553.139 10306.3 ENERGY: 204 3668.2877 8327.0107 6710.4267 43.2095 -84436.8053 12556.3173 0.0000 0.0000 0.0000 -53131.5535 0.0000 -53131.5535 -53131.5535 0.0000 9476.1134 9898.7331 389376.0663 9476.1134 9898.7331 LINE MINIMIZER BRACKET: DX 1.83372e-05 1.65035e-05 DU -11.4446 3.16097 DUDX -977608 -237649 666372 PRESSURE: 205 8899.56 488.333 -171.565 488.333 9443.92 419.616 -171.565 419.616 10042.4 GPRESSURE: 205 9193.73 762.079 -214.644 678.837 10053.5 584.114 -314.726 570.756 10317.8 ENERGY: 205 3667.8749 8335.3606 6710.7475 43.1363 -84424.9085 12532.5034 0.0000 0.0000 0.0000 -53135.2858 0.0000 -53135.2858 -53135.2858 0.0000 9461.9523 9855.0294 389376.0663 9461.9523 9855.0294 LINE MINIMIZER BRACKET: DX 4.5692e-06 1.19343e-05 DU -0.571383 3.73235 DUDX -237649 -13457.6 666372 PRESSURE: 206 8899.97 491.143 -172.041 491.143 9448.04 419.117 -172.041 419.117 10041.4 GPRESSURE: 206 9194.53 769.217 -214.758 682.297 10065.3 584.51 -315.433 569.26 10316.7 ENERGY: 206 3667.9115 8334.5218 6710.7153 43.1434 -84426.0980 12534.5368 0.0000 0.0000 0.0000 -53135.2692 0.0000 -53135.2692 -53135.2692 0.0000 9463.1183 9858.8431 389376.0663 9463.1183 9858.8431 LINE MINIMIZER BRACKET: DX 4.5692e-06 1.19343e-06 DU -0.571383 0.0166031 DUDX -237649 -13457.6 48133.4 PRESSURE: 207 8899.66 489.017 -171.68 489.017 9444.92 419.494 -171.68 419.494 10042.1 GPRESSURE: 207 9193.93 763.817 -214.672 679.68 10056.4 584.21 -314.898 570.392 10317.5 ENERGY: 207 3667.8838 8335.1543 6710.7395 43.1381 -84425.1977 12532.9967 0.0000 0.0000 0.0000 -53135.2854 0.0000 -53135.2854 -53135.2854 0.0000 9462.2370 9855.9589 389376.0663 9462.2370 9855.9589 LINE MINIMIZER BRACKET: DX 4.5692e-06 2.93403e-07 DU -0.571383 0.000459477 DUDX -237649 -13457.6 1555.74 LINE MINIMIZER REDUCING GRADIENT FROM 1.04243e+07 TO 10424.3 PRESSURE: 208 8821.67 598.128 -230.412 598.128 9539.9 367.178 -230.412 367.178 9956.74 GPRESSURE: 208 9098.88 1028.3 -265.773 796.636 10491 564.731 -389.653 398.615 10226.4 ENERGY: 208 3638.9861 8237.7128 6707.0384 43.5262 -84551.4246 12550.1323 0.0000 0.0000 0.0000 -53374.0288 0.0000 -53374.0288 -53374.0288 0.0000 9439.4360 9938.7519 389376.0663 9439.4360 9938.7519 PRESSURE: 209 8816.28 788.082 -362.834 788.082 9784.36 218.709 -362.834 218.709 10013.5 GPRESSURE: 209 9112.08 1564.83 -362.217 1025.73 11376.6 487.03 -549.446 -57.1115 10268.3 ENERGY: 209 3620.1262 8148.7616 6703.5415 44.1982 -84677.0412 12746.0556 0.0000 0.0000 0.0000 -53414.3581 0.0000 -53414.3581 -53414.3581 0.0000 9538.0597 10252.3210 389376.0663 9538.0597 10252.3210 PRESSURE: 210 8876.01 1112.51 -967.667 1112.51 10260.1 -265.024 -967.667 -265.024 11530.8 GPRESSURE: 210 9226.81 2715.55 -845.713 1443.72 13319.8 183.195 -1269.29 -2016.98 11706.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 3610.3390 7996.0717 6697.2094 46.3551 -84918.8578 13845.4441 0.0000 0.0000 0.0000 -52723.4385 0.0000 -52723.4385 -52723.4385 0.0000 10222.3176 11417.6050 389376.0663 10222.3176 11417.6050 LINE MINIMIZER BRACKET: DX 7.83403e-05 0.000156681 DU -40.3293 690.92 DUDX -1.88096e+06 938100 8.89214e+06 PRESSURE: 211 8811.24 719.721 -308.799 719.721 9691.22 279.904 -308.799 279.904 9970.61 GPRESSURE: 211 9098.22 1365.39 -322.722 941.886 11044.8 521.273 -484.199 133.176 10232.1 ENERGY: 211 3625.1528 8176.5518 6704.6474 43.9508 -84636.6705 12660.5720 0.0000 0.0000 0.0000 -53425.7958 0.0000 -53425.7958 -53425.7958 0.0000 9491.0256 10125.0496 389376.0663 9491.0256 10125.0496 LINE MINIMIZER BRACKET: DX 5.30491e-05 2.52912e-05 DU -51.767 11.4377 DUDX -1.88096e+06 -27884.2 938100 PRESSURE: 212 8811.49 726.316 -313.663 726.316 9700.02 274.378 -313.663 274.378 9973.61 GPRESSURE: 212 9099.26 1384.35 -326.251 949.923 11076.3 518.278 -490.067 116.18 10234.5 ENERGY: 212 3624.6052 8173.7330 6704.5358 43.9742 -84640.7212 12668.1244 0.0000 0.0000 0.0000 -53425.7486 0.0000 -53425.7486 -53425.7486 0.0000 9495.0408 10136.6748 389376.0663 9495.0408 10136.6748 LINE MINIMIZER BRACKET: DX 5.30491e-05 2.52912e-06 DU -51.767 0.0472129 DUDX -1.88096e+06 -27884.2 66597.9 PRESSURE: 213 8811.31 721.694 -310.242 721.694 9693.84 278.261 -310.242 278.261 9971.48 GPRESSURE: 213 9098.53 1371.05 -323.768 944.289 11054.2 520.384 -485.941 128.128 10232.8 ENERGY: 213 3624.9877 8175.7066 6704.6140 43.9578 -84637.8845 12662.8111 0.0000 0.0000 0.0000 -53425.8073 0.0000 -53425.8073 -53425.8073 0.0000 9492.2125 10128.5064 389376.0663 9492.2125 10128.5064 LINE MINIMIZER BRACKET: DX 7.57461e-07 1.77166e-06 DU -0.0115352 0.0587481 DUDX -27884.2 364.781 66597.9 LINE MINIMIZER REDUCING GRADIENT FROM 7.32672e+07 TO 73267.2 PRESSURE: 214 8603.47 294.978 -174.959 294.978 8668.46 566.89 -174.959 566.89 10193.2 GPRESSURE: 214 8886.16 299.163 -258.189 409.772 8871.53 664.708 -298.187 709.529 10538.6 ENERGY: 214 3594.5695 8008.4773 6697.7019 45.1964 -84863.3199 12326.8811 0.0000 0.0000 0.0000 -54190.4937 0.0000 -54190.4937 -54190.4937 0.0000 9155.0497 9432.0953 389376.0663 9155.0497 9432.0953 PRESSURE: 215 9070.68 -21.3692 53.71 -21.3692 8503 658 53.71 658 12099.7 GPRESSURE: 215 9306.78 -73.2805 -5.21482 88.9715 8737.75 771.629 -66.5873 705.948 12506 ENERGY: 215 3596.9626 7869.4056 6691.6543 47.2976 -85067.3755 13520.4878 0.0000 0.0000 0.0000 -53341.5676 0.0000 -53341.5676 -53341.5676 0.0000 9891.1183 10183.5104 389376.0663 9891.1183 10183.5104 LINE MINIMIZER BRACKET: DX 9.32923e-05 9.32923e-05 DU -764.686 848.926 DUDX -7.32672e+07 1.52076e+06 1.68319e+07 PRESSURE: 216 8573.8 303.519 -189.617 303.519 8697.62 553.545 -189.617 553.545 10122.8 GPRESSURE: 216 8850.26 309.479 -273.864 424.021 8905.66 651.968 -318.913 695.938 10461.7 ENERGY: 216 3596.1225 8023.9152 6698.3555 45.0326 -84841.2117 12279.2950 0.0000 0.0000 0.0000 -54198.4909 0.0000 -54198.4909 -54198.4909 0.0000 9131.4121 9405.8691 389376.0663 9131.4121 9405.8691 LINE MINIMIZER BRACKET: DX 8.39631e-05 9.32923e-06 DU -772.684 7.99719 DUDX -7.32672e+07 184969 1.52076e+06 PRESSURE: 217 8553.72 310.233 -200.759 310.233 8726.52 540.876 -200.759 540.876 10071 GPRESSURE: 217 8823.45 318.347 -285.713 435.108 8941.1 640.259 -335.677 681.68 10404.1 ENERGY: 217 3597.8004 8038.0516 6698.9510 44.8926 -84821.0307 12246.3435 0.0000 0.0000 0.0000 -54194.9917 0.0000 -54194.9917 -54194.9917 0.0000 9117.0786 9389.5456 389376.0663 9117.0786 9389.5456 LINE MINIMIZER BRACKET: DX 8.39631e-06 9.32923e-06 DU -3.49923 7.99719 DUDX -1.01877e+06 184969 1.52076e+06 PRESSURE: 218 8570.3 304.599 -191.462 304.599 8701.89 551.641 -191.462 551.641 10114.2 GPRESSURE: 218 8845.77 310.828 -275.833 425.825 8910.79 650.183 -321.628 693.872 10452.2 ENERGY: 218 3596.3631 8026.0730 6698.4466 45.0106 -84838.1149 12273.6202 0.0000 0.0000 0.0000 -54198.6013 0.0000 -54198.6013 -54198.6013 0.0000 9128.7924 9402.9053 389376.0663 9128.7924 9402.9053 LINE MINIMIZER BRACKET: DX 7.10581e-06 1.2905e-06 DU -3.60962 0.110389 DUDX -1.01877e+06 560.35 184969 LINE MINIMIZER REDUCING GRADIENT FROM 9.25106e+06 TO 9251.06 PRESSURE: 219 8414.69 304.942 -126.506 304.942 8603.45 453.987 -126.506 453.987 9598.67 GPRESSURE: 219 8670.59 297.674 -212.304 429.459 8823.6 546.631 -254.378 593.818 9918.89 ENERGY: 219 3570.3312 7981.6242 6696.7125 44.7357 -84885.9512 11932.6258 0.0000 0.0000 0.0000 -54659.9218 0.0000 -54659.9218 -54659.9218 0.0000 8872.2685 9137.6935 389376.0663 8872.2685 9137.6935 PRESSURE: 220 8322.14 300.612 -121.279 300.612 8531.96 430.552 -121.279 430.552 9449.25 GPRESSURE: 220 8564.61 286.023 -199.817 421.965 8754.26 523.991 -249.938 568.751 9773.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 3555.3390 7938.7697 6695.0467 44.5249 -84934.2548 11805.3203 0.0000 0.0000 0.0000 -54895.2541 0.0000 -54895.2541 -54895.2541 0.0000 8767.7834 9030.7019 389376.0663 8767.7834 9030.7019 PRESSURE: 221 8203.66 294.292 -123.308 294.292 8403.62 414.963 -123.308 414.963 9330.42 GPRESSURE: 221 8437.84 271.536 -183.864 407.216 8633.34 512.903 -244.657 552.801 9673.49 ENERGY: 221 3558.3392 7857.9249 6691.9329 44.2945 -85031.2326 11680.6944 0.0000 0.0000 0.0000 -55198.0467 0.0000 -55198.0467 -55198.0467 0.0000 8645.9004 8914.8904 389376.0663 8645.9004 8914.8904 PRESSURE: 222 8130.1 274.38 -234.773 274.38 8229.81 409.378 -234.773 409.378 9512.32 GPRESSURE: 222 8374.45 237.3 -242.315 371.591 8496.43 521.954 -326.178 560.717 9910.24 ENERGY: 222 3694.5719 7716.7251 6686.6085 44.5856 -85221.7156 11778.9408 0.0000 0.0000 0.0000 -55300.2836 0.0000 -55300.2836 -55300.2836 0.0000 8624.0760 8927.0402 389376.0663 8624.0760 8927.0402 PRESSURE: 223 3.32076e+07 1.07999e+07 -4.96037e+07 1.07999e+07 3.62944e+06 -1.64331e+07 -4.96037e+07 -1.64331e+07 8.44226e+07 GPRESSURE: 223 3.3148e+07 1.07722e+07 -4.95845e+07 1.0768e+07 3.61195e+06 -1.64228e+07 -4.96204e+07 -1.64391e+07 8.44302e+07 ENERGY: 223 4416.2798 7557.9462 6679.1798 48.0519 -85621.7762 56610367.0966 0.0000 0.0000 0.0000 56543446.7781 0.0000 56543446.7781 56543446.7781 0.0000 40419890.5227 40396710.5216 389376.0663 40419890.5227 40396710.5216 LINE MINIMIZER BRACKET: DX 0.000352971 0.000705941 DU -102.237 5.65987e+07 DUDX -1.34016e+06 1.96515e+06 4.37357e+08 PRESSURE: 224 8129.8 285.354 -135.233 285.354 8286.2 404.722 -135.233 404.722 9287.69 GPRESSURE: 224 8368.42 256.24 -168.242 389.079 8533.24 510.53 -241.019 545.677 9661.66 ENERGY: 224 3614.1173 7774.7420 6688.7834 44.3369 -85139.4041 11638.4135 0.0000 0.0000 0.0000 -55379.0110 0.0000 -55379.0110 -55379.0110 0.0000 8567.8993 8854.4395 389376.0663 8567.8993 8854.4395 LINE MINIMIZER BRACKET: DX 0.000199156 0.000153814 DU -180.964 78.7274 DUDX -1.34016e+06 -375842 1.96515e+06 PRESSURE: 225 8123.82 283.291 -143.466 283.291 8271.26 403.979 -143.466 403.979 9299.76 GPRESSURE: 225 8363.79 253.046 -171.27 385.683 8522.04 511.206 -246.217 546.058 9679.13 ENERGY: 225 3628.4617 7761.9889 6688.3046 44.3739 -85156.9334 11646.7015 0.0000 0.0000 0.0000 -55387.1027 0.0000 -55387.1027 -55387.1027 0.0000 8564.9494 8854.9871 389376.0663 8564.9494 8854.9871 LINE MINIMIZER BRACKET: DX 3.25625e-05 0.000121252 DU -8.09172 86.8191 DUDX -375842 -112090 1.96515e+06 PRESSURE: 226 8122.17 282.471 -147.581 282.471 8266.1 403.857 -147.581 403.857 9307.18 GPRESSURE: 226 8362.66 251.768 -173.414 384.379 8518.32 511.612 -249.177 546.442 9688.55 ENERGY: 226 3634.1745 7757.3032 6688.1289 44.3899 -85163.4372 11651.6895 0.0000 0.0000 0.0000 -55387.7512 0.0000 -55387.7512 -55387.7512 0.0000 8565.1504 8856.5097 389376.0663 8565.1504 8856.5097 LINE MINIMIZER BRACKET: DX 1.21252e-05 0.000109127 DU -0.648521 87.4676 DUDX -112090 4043.01 1.96515e+06 LINE MINIMIZER REDUCING GRADIENT FROM 4.14716e+06 TO 4147.16 PRESSURE: 227 8005.08 303.905 -194.723 303.905 8148.12 433.089 -194.723 433.089 9202.46 GPRESSURE: 227 8204.2 281.821 -200.923 410.198 8374.87 532.515 -263.097 560.956 9566.19 ENERGY: 227 3431.5657 7643.8010 6683.4616 43.9249 -85296.5235 11520.2657 0.0000 0.0000 0.0000 -55973.5047 0.0000 -55973.5047 -55973.5047 0.0000 8451.8893 8715.0845 389376.0663 8451.8893 8715.0845 PRESSURE: 228 7874.03 332.401 -207.955 332.401 8039.54 448.513 -207.955 448.513 9100.75 GPRESSURE: 228 8055.15 313.522 -207.316 438.443 8255.15 549.862 -261.781 565.144 9505.34 ENERGY: 228 3407.7855 7553.3082 6679.0644 43.6856 -85425.4568 11439.2763 0.0000 0.0000 0.0000 -56302.3368 0.0000 -56302.3368 -56302.3368 0.0000 8338.1066 8605.2094 389376.0663 8338.1066 8605.2094 PRESSURE: 229 7657.26 429.561 -96.1113 429.561 7899.3 476.008 -96.1113 476.008 9241.98 GPRESSURE: 229 7817.89 390.432 -56.8258 464.641 8124.59 707.021 -407.886 534.204 10266 ENERGY: 229 3808.9229 7467.3227 6671.1851 43.8963 -85668.5618 11639.5628 0.0000 0.0000 0.0000 -56037.6720 0.0000 -56037.6720 -56037.6720 0.0000 8266.1813 8736.1486 389376.0663 8266.1813 8736.1486 LINE MINIMIZER BRACKET: DX 0.000276046 0.000552093 DU -328.832 264.665 DUDX -1.65926e+06 -716974 2.28522e+06 PRESSURE: 230 7799.3 355.466 -198.912 355.466 7981.24 452.027 -198.912 452.027 9051.59 GPRESSURE: 230 7978.65 335.693 -196.001 457.012 8196.55 563.265 -261.247 562.306 9520.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 3472.2082 7511.2398 6676.5641 43.6517 -85500.6001 11425.0886 0.0000 0.0000 0.0000 -56371.8477 0.0000 -56371.8477 -56371.8477 0.0000 8277.3754 8565.2042 389376.0663 8277.3754 8565.2042 LINE MINIMIZER BRACKET: DX 0.000165434 0.000386659 DU -69.5109 334.176 DUDX -716974 -111889 2.28522e+06 PRESSURE: 231 7782.82 361.512 -194.874 361.512 7968.73 452.376 -194.874 452.376 9043.86 GPRESSURE: 231 7962.34 341.138 -191.497 461.141 8184.61 567.469 -262.697 560.888 9534.41 ENERGY: 231 3495.0075 7502.9775 6675.9954 43.6557 -85517.8902 11426.9987 0.0000 0.0000 0.0000 -56373.2554 0.0000 -56373.2554 -56373.2554 0.0000 8265.1354 8560.4544 389376.0663 8265.1354 8560.4544 LINE MINIMIZER BRACKET: DX 3.86659e-05 0.000347993 DU -1.40772 335.583 DUDX -111889 41637.6 2.28522e+06 PRESSURE: 232 7787.18 359.867 -196.022 359.867 7972.03 452.29 -196.022 452.29 9045.71 GPRESSURE: 232 7966.65 339.67 -192.772 460.05 8187.73 566.281 -262.205 561.294 9530.15 ENERGY: 232 3488.6533 7505.1167 6676.1465 43.6542 -85513.2817 11426.2557 0.0000 0.0000 0.0000 -56373.4553 0.0000 -56373.4553 -56373.4553 0.0000 8268.3062 8561.5088 389376.0663 8268.3062 8561.5088 LINE MINIMIZER BRACKET: DX 2.83516e-05 1.03143e-05 DU -1.60759 0.199873 DUDX -111889 1.82939 41637.6 LINE MINIMIZER REDUCING GRADIENT FROM 3.8003e+06 TO 3800.3 PRESSURE: 233 7563.44 323.597 -245.535 323.597 7860.38 380.835 -245.535 380.835 8735.27 GPRESSURE: 233 7751.35 311.227 -238.397 429.609 8071.13 494.518 -286.281 503.961 9200.13 ENERGY: 233 3484.6546 7414.0300 6671.3214 43.1968 -85650.0017 11204.3957 0.0000 0.0000 0.0000 -56832.4034 0.0000 -56832.4034 -56832.4034 0.0000 8053.0306 8340.8673 389376.0663 8053.0306 8340.8673 PRESSURE: 234 7367.8 287.526 -256.81 287.526 7783.16 324.542 -256.81 324.542 8537.07 GPRESSURE: 234 7573.42 278.64 -243.988 391.844 8003.08 447.251 -290.984 460.488 9012.5 ENERGY: 234 3495.1472 7334.5155 6666.7703 42.8779 -85787.4790 11080.3970 0.0000 0.0000 0.0000 -57167.7710 0.0000 -57167.7710 -57167.7710 0.0000 7896.0085 8196.3310 389376.0663 7896.0085 8196.3310 PRESSURE: 235 7071.88 170.959 -229.049 170.959 7779.54 188.47 -229.049 188.47 8310.23 GPRESSURE: 235 7360.61 174.326 -246.928 256.295 8069.01 355.193 -272.573 333.76 8892.56 ENERGY: 235 3553.0554 7206.5704 6658.5015 42.6502 -86059.3673 11074.7145 0.0000 0.0000 0.0000 -57523.8753 0.0000 -57523.8753 -57523.8753 0.0000 7720.5513 8107.3939 389376.0663 7720.5513 8107.3939 PRESSURE: 236 88523.9 -546407 230849 -546407 3.90988e+06 -1.66747e+06 230849 -1.66747e+06 722809 GPRESSURE: 236 91469.1 -542942 220304 -565933 3.88708e+06 -1.58768e+06 239410 -1.65743e+06 689209 ENERGY: 236 3815.7647 6984.2687 6645.1026 43.7932 -86567.1969 2204836.4598 0.0000 0.0000 0.0000 2135758.1921 0.0000 2135758.1921 2135758.1921 0.0000 1573736.7025 1555918.9366 389376.0663 1573736.7025 1555918.9366 LINE MINIMIZER BRACKET: DX 0.000409474 0.000818948 DU -356.104 2.19328e+06 DUDX -1.381e+06 -222086 -1.1416e+08 PRESSURE: 237 7059.83 124.107 -245.764 124.107 7809.16 158.463 -245.764 158.463 8319.05 GPRESSURE: 237 7397.55 161.241 -371.343 197.708 8110 365.993 -316.459 272.202 9034.38 ENERGY: 237 3570.0642 7183.8286 6656.9788 42.6695 -86112.5043 11142.2881 0.0000 0.0000 0.0000 -57516.6752 0.0000 -57516.6752 -57516.6752 0.0000 7729.3476 8180.6423 389376.0663 7729.3476 8180.6423 LINE MINIMIZER BRACKET: DX 0.000409474 8.18948e-05 DU -356.104 7.20014 DUDX -1.381e+06 -222086 524541 PRESSURE: 238 7062.07 156.475 -230.793 156.475 7788.59 176.792 -230.793 176.792 8307.69 GPRESSURE: 238 7363.96 166.913 -270.664 238.906 8083.65 352.637 -279.954 315.911 8920.38 ENERGY: 238 3558.9420 7198.4005 6657.9511 42.6547 -86078.4795 11092.7334 0.0000 0.0000 0.0000 -57527.7977 0.0000 -57527.7977 -57527.7977 0.0000 7719.4514 8122.6587 389376.0663 7719.4514 8122.6587 LINE MINIMIZER BRACKET: DX 2.93345e-05 5.25603e-05 DU -3.92243 11.1226 DUDX -222086 -35727.1 524541 PRESSURE: 239 7060.82 153.677 -231.455 153.677 7790.37 174.749 -231.455 174.749 8307.73 GPRESSURE: 239 7365.44 165.803 -276.646 235.486 8086.31 352.666 -281.969 312.328 8927.32 ENERGY: 239 3560.0210 7196.9407 6657.8531 42.6557 -86081.9041 11096.5447 0.0000 0.0000 0.0000 -57527.8889 0.0000 -57527.8889 -57527.8889 0.0000 7719.6415 8126.3558 389376.0663 7719.6415 8126.3558 LINE MINIMIZER BRACKET: DX 5.25603e-06 4.73043e-05 DU -0.0911702 11.2137 DUDX -35727.1 4513.57 524541 PRESSURE: 240 7060.95 153.969 -231.386 153.969 7790.19 174.96 -231.386 174.96 8307.72 GPRESSURE: 240 7365.28 165.914 -276.004 235.844 8086.04 352.655 -281.754 312.705 8926.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 3559.9092 7197.0914 6657.8632 42.6556 -86081.5469 11096.1419 0.0000 0.0000 0.0000 -57527.8855 0.0000 -57527.8855 -57527.8855 0.0000 7719.6194 8125.9618 389376.0663 7719.6194 8125.9618 LINE MINIMIZER BRACKET: DX 5.42638e-07 4.73043e-05 DU -0.0033639 11.2137 DUDX 242.056 4513.57 524541 PRESSURE: 241 7060.82 153.677 -231.455 153.677 7790.37 174.749 -231.455 174.749 8307.73 GPRESSURE: 241 7365.44 165.803 -276.646 235.486 8086.31 352.666 -281.969 312.328 8927.32 ENERGY: 241 3560.0210 7196.9407 6657.8531 42.6557 -86081.9041 11096.5447 0.0000 0.0000 0.0000 -57527.8889 0.0000 -57527.8889 -57527.8889 0.0000 7719.6415 8126.3558 389376.0663 7719.6415 8126.3558 LINE MINIMIZER REDUCING GRADIENT FROM 6.68837e+06 TO 6688.37 PRESSURE: 242 181702 -137218 -60782.4 -137218 115302 47791.9 -60782.4 47791.9 28800.6 GPRESSURE: 242 196554 -117380 -124942 -148539 100034 98400.2 -65816.6 41104.3 51478.8 ENERGY: 242 3442.5351 6981.0150 6647.8360 42.0349 -86401.1115 152556.9908 0.0000 0.0000 0.0000 83269.3003 0.0000 83269.3003 83269.3003 0.0000 108601.4353 116022.3137 389376.0663 108601.4353 116022.3137 PRESSURE: 243 7131.73 135.51 -372.62 135.51 7600.88 273.352 -372.62 273.352 8238.46 GPRESSURE: 243 7558.13 301.386 -907.58 185.162 7834.17 612.1 -528.57 284.395 9336.87 ENERGY: 243 3517.9040 7138.9033 6655.2191 42.4643 -86163.1174 11054.6968 0.0000 0.0000 0.0000 -57753.9298 0.0000 -57753.9298 -57753.9298 0.0000 7657.0253 8243.0546 389376.0663 7657.0253 8243.0546 PRESSURE: 244 8446.48 -471.048 -1480.63 -471.048 7702.51 807.294 -1480.63 807.294 8980.99 GPRESSURE: 244 10243.2 1445.07 -7807.74 -1029.8 7152.32 3746.25 -2728.81 -580.423 14758.6 ENERGY: 244 3483.9639 7083.1944 6652.6722 42.2972 -86243.5316 12112.0116 0.0000 0.0000 0.0000 -56869.3924 0.0000 -56869.3924 -56869.3924 0.0000 8376.6584 10718.0394 389376.0663 8376.6584 10718.0394 LINE MINIMIZER BRACKET: DX 7.13929e-05 7.13929e-05 DU -226.041 884.537 DUDX -6.68837e+06 -237341 3.93069e+07 PRESSURE: 245 7163.24 123.017 -407.18 123.017 7587.43 290.483 -407.18 290.483 8252.81 GPRESSURE: 245 7624.88 332.832 -1087.15 160.168 7803.97 683.6 -593.85 263.299 9483.54 ENERGY: 245 3514.1334 7133.2134 6654.9605 42.4465 -86171.2408 11074.7268 0.0000 0.0000 0.0000 -57751.7601 0.0000 -57751.7601 -57751.7601 0.0000 7667.8254 8304.1310 389376.0663 7667.8254 8304.1310 LINE MINIMIZER BRACKET: DX 7.13929e-05 7.13929e-06 DU -226.041 2.1697 DUDX -6.68837e+06 -237341 896263 PRESSURE: 246 7137.92 133.094 -379.589 133.094 7597.78 276.866 -379.589 276.866 8241.07 GPRESSURE: 246 7571.34 307.717 -943.384 180.301 7827.75 626.295 -541.68 280.285 9365.98 ENERGY: 246 3517.0703 7137.6537 6655.1623 42.4604 -86164.8913 11058.4201 0.0000 0.0000 0.0000 -57754.1244 0.0000 -57754.1244 -57754.1244 0.0000 7658.9246 8255.0253 389376.0663 7658.9246 8255.0253 LINE MINIMIZER BRACKET: DX 1.56531e-06 5.57398e-06 DU -0.19458 2.36428 DUDX -237341 -9206.47 896263 PRESSURE: 247 7140.2 132.187 -382.143 132.187 7596.68 278.146 -382.143 278.146 8242.07 GPRESSURE: 247 7576.21 310.041 -956.588 178.486 7825.43 631.537 -546.498 278.752 9376.74 ENERGY: 247 3516.7744 7137.2090 6655.1421 42.4590 -86165.5367 11059.8320 0.0000 0.0000 0.0000 -57754.1202 0.0000 -57754.1202 -57754.1202 0.0000 7659.6493 8259.4598 389376.0663 7659.6493 8259.4598 LINE MINIMIZER BRACKET: DX 1.56531e-06 5.57398e-07 DU -0.19458 0.0041911 DUDX -237341 -9206.47 74670.1 PRESSURE: 248 7138.54 132.848 -380.289 132.848 7597.47 277.22 -380.289 277.22 8241.35 GPRESSURE: 248 7572.67 308.354 -946.993 179.807 7827.12 627.73 -542.999 279.87 9368.93 ENERGY: 248 3516.9888 7137.5313 6655.1567 42.4600 -86165.0676 11058.8041 0.0000 0.0000 0.0000 -57754.1266 0.0000 -57754.1266 -57754.1266 0.0000 7659.1219 8256.2367 389376.0663 7659.1219 8256.2367 LINE MINIMIZER BRACKET: DX 1.53408e-07 4.0399e-07 DU -0.00213942 0.00633052 DUDX -9206.47 13733 74670.1 PRESSURE: 249 7138.39 132.907 -380.116 132.907 7597.55 277.132 -380.116 277.132 8241.28 GPRESSURE: 249 7572.34 308.194 -946.097 179.927 7827.27 627.373 -542.672 279.973 9368.2 ENERGY: 249 3517.0090 7137.5617 6655.1581 42.4601 -86165.0220 11058.7085 0.0000 0.0000 0.0000 -57754.1245 0.0000 -57754.1245 -57754.1245 0.0000 7659.0746 8255.9374 389376.0663 7659.0746 8255.9374 LINE MINIMIZER BRACKET: DX 3.80571e-08 4.0399e-07 DU -0.00205118 0.00633052 DUDX 8031.58 13733 74670.1 PRESSURE: 250 7138.54 132.848 -380.289 132.848 7597.47 277.22 -380.289 277.22 8241.35 GPRESSURE: 250 7572.67 308.354 -946.993 179.807 7827.12 627.73 -542.999 279.87 9368.93 TIMING: 250 CPU: 44.7648, 0.170944/step Wall: 44.7648, 0.170944/step, 0.178066 hours remaining, 2570.433594 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: 250 3516.9888 7137.5313 6655.1567 42.4600 -86165.0676 11058.8041 0.0000 0.0000 0.0000 -57754.1266 0.0000 -57754.1266 -57754.1266 0.0000 7659.1219 8256.2367 389376.0663 7659.1219 8256.2367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250 LINE MINIMIZER REDUCING GRADIENT FROM 1.75363e+07 TO 17536.3 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 250 WRITING COORDINATES TO RESTART FILE AT STEP 250 FINISHED WRITING RESTART COORDINATES The last position output (seq=250) takes 0.007 seconds, 2573.188 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 250 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=250) takes 0.004 seconds, 2573.551 MB of memory in use PRESSURE: 251 7205.77 97.2459 -467.514 97.2459 7441.79 352.407 -467.514 352.407 8164.11 GPRESSURE: 251 7708.02 407.638 -1409.28 116.488 7608.24 888.322 -666.03 276.451 9542.73 ENERGY: 251 3473.9962 7088.7315 6653.0831 42.2403 -86227.6697 11011.0348 0.0000 0.0000 0.0000 -57958.5838 0.0000 -57958.5838 -57958.5838 0.0000 7603.8881 8286.3317 389376.0663 7603.8881 8286.3317 PRESSURE: 252 7312.81 21.515 -554.833 21.515 7343.16 420.604 -554.833 420.604 8097 GPRESSURE: 252 7885.7 510.172 -1970.45 2.43455 7414.93 1229.43 -773.878 261.574 9715.11 ENERGY: 252 3439.1663 7043.5264 6651.0709 42.0333 -86290.5012 11018.0280 0.0000 0.0000 0.0000 -58096.6763 0.0000 -58096.6763 -58096.6763 0.0000 7584.3274 8338.5808 389376.0663 7584.3274 8338.5808 PRESSURE: 253 7613.69 -116.727 -705.215 -116.727 7329.77 428.919 -705.215 428.919 7982.88 GPRESSURE: 253 8234.05 684.572 -3066.71 -173.748 7145.99 1693.19 -871.74 250.122 9830.48 ENERGY: 253 3393.9702 6964.2851 6647.2409 41.6577 -86416.8516 11181.9848 0.0000 0.0000 0.0000 -58187.7128 0.0000 -58187.7128 -58187.7128 0.0000 7642.1146 8403.5078 389376.0663 7642.1146 8403.5078 PRESSURE: 254 42630.8 30713.4 -10327.2 30713.4 34001.3 -8273.25 -10327.2 -8273.25 11370.1 GPRESSURE: 254 44094.5 24794.9 -55940.8 31794.1 28321.6 -47160 -10649.6 -6321.77 24219.8 ENERGY: 254 3402.1975 6849.6890 6640.3975 41.0576 -86672.5311 41755.5894 0.0000 0.0000 0.0000 -27983.6002 0.0000 -27983.6002 -27983.6002 0.0000 29334.0801 32211.9735 389376.0663 29334.0801 32211.9735 LINE MINIMIZER BRACKET: DX 6.62809e-05 0.000132562 DU -91.0364 30204.1 DUDX -3.31166e+06 1.95392e+06 5.95451e+08 PRESSURE: 255 7507.85 -104.061 -656.085 -104.061 7303.53 461.679 -656.085 461.679 8001.77 GPRESSURE: 255 8133.77 637.535 -2751.64 -162.347 7196.81 1669.48 -850.42 253.314 9808.08 ENERGY: 255 3403.8669 6985.9954 6648.3378 41.7628 -86379.6939 11102.9312 0.0000 0.0000 0.0000 -58196.7999 0.0000 -58196.7999 -58196.7999 0.0000 7604.3862 8379.5515 389376.0663 7604.3862 8379.5515 LINE MINIMIZER BRACKET: DX 4.68202e-05 1.94607e-05 DU -100.124 9.0872 DUDX -3.31166e+06 -676949 1.95392e+06 PRESSURE: 256 7536.04 -112.892 -668.594 -112.892 7307.86 456.632 -668.594 456.632 7993.34 GPRESSURE: 256 8162.08 651.147 -2841.57 -172.233 7178.13 1693.99 -855.459 253.116 9810.9 ENERGY: 256 3400.6468 6979.4367 6648.0108 41.7312 -86390.6771 11121.7630 0.0000 0.0000 0.0000 -58199.0887 0.0000 -58199.0887 -58199.0887 0.0000 7612.4130 8383.7027 389376.0663 7612.4130 8383.7027 LINE MINIMIZER BRACKET: DX 5.75832e-06 1.37024e-05 DU -2.28874 11.3759 DUDX -676949 -99248 1.95392e+06 PRESSURE: 257 7543.02 -114.473 -671.747 -114.473 7309.26 454.921 -671.747 454.921 7991.6 GPRESSURE: 257 8168.86 654.381 -2863.11 -173.896 7174.08 1697.98 -856.725 253.019 9811.78 ENERGY: 257 3399.9167 6977.8926 6647.9333 41.7238 -86393.3026 11126.7087 0.0000 0.0000 0.0000 -58199.1274 0.0000 -58199.1274 -58199.1274 0.0000 7614.6279 8384.9078 389376.0663 7614.6279 8384.9078 LINE MINIMIZER BRACKET: DX 1.37024e-06 1.23321e-05 DU -0.0387593 11.4147 DUDX -99248 58044.5 1.95392e+06 PRESSURE: 258 7540.66 -113.964 -670.679 -113.964 7308.77 455.521 -670.679 455.521 7992.17 GPRESSURE: 258 8166.58 653.296 -2855.86 -173.366 7175.42 1696.72 -856.296 253.055 9811.47 ENERGY: 258 3400.1606 6978.4110 6647.9593 41.7263 -86392.4204 11125.0242 0.0000 0.0000 0.0000 -58199.1390 0.0000 -58199.1390 -58199.1390 0.0000 7613.8674 8384.4888 389376.0663 7613.8674 8384.4888 LINE MINIMIZER BRACKET: DX 9.09598e-07 4.60637e-07 DU -0.050316 0.0115567 DUDX -99248 4189.91 58044.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.52752e+08 TO 152752 PRESSURE: 259 15316.4 7280.75 -3184.83 7280.75 12722.8 -2165.04 -3184.83 -2165.04 9072.74 GPRESSURE: 259 16618.5 4106.48 -22813.7 8177.78 10439.1 -18580 -3557.99 -807.316 15991.8 ENERGY: 259 3420.6496 6880.6745 6640.6534 40.8962 -86670.4243 18018.6921 0.0000 0.0000 0.0000 -51668.8584 0.0000 -51668.8584 -51668.8584 0.0000 12370.6572 14349.7885 389376.0663 12370.6572 14349.7885 LINE MINIMIZER BRACKET: DX 0 9.16878e-05 DU 0 6530.28 DUDX -1.52752e+08 -1.52752e+08 3.29695e+08 PRESSURE: 260 7212.28 466.21 -567.749 466.21 7138.94 93.5044 -567.749 93.5044 7893.18 GPRESSURE: 260 7564.26 395.571 -1387.29 603.913 7397.35 -308.147 -599.733 388.067 9058.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 3370.8977 6936.8818 6645.2352 41.4158 -86488.4086 10912.6129 0.0000 0.0000 0.0000 -58581.3652 0.0000 -58581.3652 -58581.3652 0.0000 7414.8015 8006.5619 389376.0663 7414.8015 8006.5619 LINE MINIMIZER BRACKET: DX 3.12658e-05 6.0422e-05 DU -382.226 6912.51 DUDX -1.52752e+08 1.30396e+07 3.29695e+08 PRESSURE: 261 7101.52 350.489 -484.775 350.489 7103.85 170.444 -484.775 170.444 7850.11 GPRESSURE: 261 7444.66 347.193 -1077.3 477.698 7367.8 19.8947 -511.952 418.288 8859.51 ENERGY: 261 3376.6754 6945.9739 6645.9069 41.4932 -86463.8626 10806.3312 0.0000 0.0000 0.0000 -58647.4820 0.0000 -58647.4820 -58647.4820 0.0000 7351.8297 7890.6571 389376.0663 7351.8297 7890.6571 LINE MINIMIZER BRACKET: DX 2.31973e-05 8.06845e-06 DU -448.343 66.1168 DUDX -1.52752e+08 3.48485e+06 1.30396e+07 PRESSURE: 262 7085.13 321.904 -468.973 321.904 7101.86 189.567 -468.973 189.567 7842.96 GPRESSURE: 262 7428.23 340.693 -1031.86 445.549 7361.48 103.853 -496.137 423.009 8826.26 ENERGY: 262 3378.6221 6948.7633 6646.1038 41.5158 -86456.7916 10789.3771 0.0000 0.0000 0.0000 -58652.4095 0.0000 -58652.4095 -58652.4095 0.0000 7343.3162 7871.9894 389376.0663 7343.3162 7871.9894 LINE MINIMIZER BRACKET: DX 2.08776e-05 2.31973e-06 DU -453.271 4.92752 DUDX -1.52752e+08 730323 3.48485e+06 PRESSURE: 263 7076.76 296.657 -458.161 296.657 7103.06 206.295 -458.161 206.295 7838.76 GPRESSURE: 263 7421.27 338.069 -1010.19 416.498 7355.92 179.71 -486.093 425.505 8806.99 ENERGY: 263 3380.4679 6951.3491 6646.2825 41.5363 -86450.3860 10779.5477 0.0000 0.0000 0.0000 -58651.2026 0.0000 -58651.2026 -58651.2026 0.0000 7339.5264 7861.3972 389376.0663 7339.5264 7861.3972 LINE MINIMIZER BRACKET: DX 2.08776e-06 2.31973e-06 DU -1.20696 4.92752 DUDX -1.90147e+06 730323 3.48485e+06 PRESSURE: 264 7082.18 314.843 -465.621 314.843 7101.91 194.263 -465.621 194.263 7841.55 GPRESSURE: 264 7425.52 339.633 -1023.89 437.496 7359.94 124.877 -492.917 423.883 8819.8 ENERGY: 264 3379.1286 6949.4776 6646.1535 41.5215 -86455.0066 10786.1017 0.0000 0.0000 0.0000 -58652.6237 0.0000 -58652.6237 -58652.6237 0.0000 7341.8824 7868.4206 389376.0663 7341.8824 7868.4206 LINE MINIMIZER BRACKET: DX 1.5051e-06 5.82656e-07 DU -1.42116 0.214193 DUDX -1.90147e+06 14849.1 730323 LINE MINIMIZER REDUCING GRADIENT FROM 2.07766e+07 TO 20776.6 PRESSURE: 265 6806.92 185.395 -281.866 185.395 6916.79 301.553 -281.866 301.553 7691.87 GPRESSURE: 265 7125.33 216.63 -294.203 310.669 7254.62 439.006 -288.678 510.203 8260.24 ENERGY: 265 3315.1720 6938.1049 6645.6254 41.3735 -86479.6062 10483.9886 0.0000 0.0000 0.0000 -59055.3418 0.0000 -59055.3418 -59055.3418 0.0000 7138.5264 7546.7286 389376.0663 7138.5264 7546.7286 PRESSURE: 266 6769.36 167.537 -262.21 167.537 6854.59 315.719 -262.21 315.719 7663.23 GPRESSURE: 266 7083.97 201.757 -225.658 297.691 7200.56 462.92 -263.464 522.815 8166.07 ENERGY: 266 3268.9878 6932.5663 6645.3727 41.2310 -86504.4295 10410.7796 0.0000 0.0000 0.0000 -59205.4920 0.0000 -59205.4920 -59205.4920 0.0000 7095.7268 7483.5344 389376.0663 7095.7268 7483.5344 PRESSURE: 267 6741.1 151.55 -249.41 151.55 6759.05 329.456 -249.41 329.456 7621.49 GPRESSURE: 267 7050.32 197.626 -201.098 289.766 7112.05 469.932 -245.666 531.729 8066.19 ENERGY: 267 3216.9554 6936.3574 6645.8200 40.9625 -86554.1074 10323.0718 0.0000 0.0000 0.0000 -59390.9403 0.0000 -59390.9403 -59390.9403 0.0000 7040.5475 7409.5199 389376.0663 7040.5475 7409.5199 PRESSURE: 268 6739.81 135.178 -246.992 135.178 6603.36 329.296 -246.992 329.296 7539 GPRESSURE: 268 7044.89 236.985 -173.829 298.604 6978.98 453.277 -251.868 513.875 7951.87 ENERGY: 268 3208.8617 6972.4851 6644.6109 40.4912 -86654.4134 10252.7491 0.0000 0.0000 0.0000 -59535.2153 0.0000 -59535.2153 -59535.2153 0.0000 6960.7217 7325.2469 389376.0663 6960.7217 7325.2469 PRESSURE: 269 155680 60338.7 -134365 60338.7 37674.2 -61095 -134365 -61095 141234 GPRESSURE: 269 153229 61960 -137603 66823.9 34755.8 -62467.4 -141266 -59497.3 145657 ENERGY: 269 3863.4708 7104.8896 6638.2739 39.8130 -86871.4302 157015.1960 0.0000 0.0000 0.0000 87790.2132 0.0000 87790.2132 87790.2132 0.0000 111529.5282 111214.0016 389376.0663 111529.5282 111214.0016 LINE MINIMIZER BRACKET: DX 0.000182316 0.000364632 DU -144.275 147325 DUDX -1.57467e+06 374746 7.1972e+08 PRESSURE: 270 6727.61 136.352 -242.358 136.352 6623.81 332.598 -242.358 332.598 7543.83 GPRESSURE: 270 7032.57 223.317 -177.253 292.941 6994.83 459.407 -243.824 519.038 7954.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 3203.1763 6964.5873 6645.0916 40.5610 -86638.0823 10246.7839 0.0000 0.0000 0.0000 -59537.8821 0.0000 -59537.8821 -59537.8821 0.0000 6965.0811 7327.2667 389376.0663 6965.0811 7327.2667 LINE MINIMIZER BRACKET: DX 0.000153021 2.92954e-05 DU -146.942 2.66682 DUDX -1.57467e+06 -164978 374746 PRESSURE: 271 6730.61 135.819 -243.549 135.819 6616.81 331.743 -243.549 331.743 7541.44 GPRESSURE: 271 7035.56 227.174 -176.1 294.388 6989.28 457.674 -245.958 517.44 7952.4 ENERGY: 271 3204.6663 6967.0205 6644.9372 40.5383 -86643.3240 10247.4576 0.0000 0.0000 0.0000 -59538.7041 0.0000 -59538.7041 -59538.7041 0.0000 6962.9543 7325.7450 389376.0663 6962.9543 7325.7450 LINE MINIMIZER BRACKET: DX 9.43925e-06 1.98561e-05 DU -0.821951 3.48877 DUDX -164978 -9876.19 374746 LINE MINIMIZER REDUCING GRADIENT FROM 2.46514e+06 TO 2465.14 PRESSURE: 272 6699.73 157.07 -259.288 157.07 6574.11 329.189 -259.288 329.189 7552.9 GPRESSURE: 272 6970.51 236.557 -196.041 309.591 6904.41 449.776 -272.23 501.993 7943.46 ENERGY: 272 3170.2402 6938.1192 6642.9010 40.4137 -86687.1044 10193.8074 0.0000 0.0000 0.0000 -59701.6228 0.0000 -59701.6228 -59701.6228 0.0000 6942.2476 7272.7927 389376.0663 6942.2476 7272.7927 PRESSURE: 273 6681.42 172.685 -283.363 172.685 6542.05 331.165 -283.363 331.165 7594.82 GPRESSURE: 273 6921.87 241.008 -225.181 316.353 6831.8 451.591 -321.72 488.639 7982.64 ENERGY: 273 3148.4135 6911.9640 6640.9122 40.3256 -86731.4699 10170.0385 0.0000 0.0000 0.0000 -59819.8160 0.0000 -59819.8160 -59819.8160 0.0000 6939.4289 7245.4339 389376.0663 6939.4289 7245.4339 PRESSURE: 274 6695.91 181.728 -387.436 181.728 6524.35 384.017 -387.436 384.017 7904.61 GPRESSURE: 274 6902.2 230.928 -355.616 272.723 6730.5 552.138 -614.822 483.112 8442.15 ENERGY: 274 3141.9281 6868.3848 6637.1015 40.2588 -86823.8750 10287.9997 0.0000 0.0000 0.0000 -59848.2021 0.0000 -59848.2021 -59848.2021 0.0000 7041.6210 7358.2822 389376.0663 7041.6210 7358.2822 PRESSURE: 275 7666.17 -688.816 -2566.78 -688.816 7837.02 2692.66 -2566.78 2692.66 13442.9 GPRESSURE: 275 9473.1 -317.649 -4371.38 -2773.5 7353.31 5416.19 -7703.65 1613.5 19344 ENERGY: 275 3273.6949 6818.6427 6630.2409 40.5591 -87028.3600 13940.3601 0.0000 0.0000 0.0000 -56324.8623 0.0000 -56324.8623 -56324.8623 0.0000 9648.6896 12056.8132 389376.0663 9648.6896 12056.8132 LINE MINIMIZER BRACKET: DX 0.000411917 0.000823834 DU -28.3861 3523.34 DUDX -446716 447575 1.24726e+07 PRESSURE: 276 6679.35 182.68 -328.376 182.68 6521.62 347.082 -328.376 347.082 7714.4 GPRESSURE: 276 6893.31 239.265 -279.68 306.745 6765.64 481.174 -436.972 479.224 8145.85 ENERGY: 276 3138.7066 6885.7997 6638.7235 40.2699 -86783.1049 10198.7838 0.0000 0.0000 0.0000 -59880.8214 0.0000 -59880.8214 -59880.8214 0.0000 6971.7917 7268.2656 389376.0663 6971.7917 7268.2656 LINE MINIMIZER BRACKET: DX 0.000233439 0.000178479 DU -61.0054 32.6193 DUDX -446716 -44690.1 447575 PRESSURE: 277 6680.2 182.998 -333.034 182.998 6521 349.428 -333.034 349.428 7728.54 GPRESSURE: 277 6892.71 238.752 -285.46 304.744 6761.42 485.66 -450.142 478.99 8166.84 ENERGY: 277 3138.6157 6883.9559 6638.5592 40.2676 -86787.1175 10204.4653 0.0000 0.0000 0.0000 -59881.2539 0.0000 -59881.2539 -59881.2539 0.0000 6976.5814 7273.6584 389376.0663 6976.5814 7273.6584 LINE MINIMIZER BRACKET: DX 1.78479e-05 0.000160631 DU -0.432514 33.0519 DUDX -44690.1 -4816.3 447575 PRESSURE: 278 6681.08 183.238 -337.411 183.238 6520.58 351.755 -337.411 351.755 7742.03 GPRESSURE: 278 6892.39 238.256 -290.923 302.751 6757.73 490.102 -462.703 478.882 8187.08 ENERGY: 278 3138.6126 6882.3157 6638.4118 40.2657 -86790.7622 10210.1108 0.0000 0.0000 0.0000 -59881.0456 0.0000 -59881.0456 -59881.0456 0.0000 6981.2296 7279.0691 389376.0663 6981.2296 7279.0691 LINE MINIMIZER BRACKET: DX 1.78479e-05 1.60631e-05 DU -0.432514 0.208356 DUDX -44690.1 -4816.3 32562.5 PRESSURE: 279 6680.3 183.042 -333.612 183.042 6520.93 349.732 -333.612 349.732 7730.32 GPRESSURE: 279 6892.64 238.695 -286.18 304.494 6760.91 486.24 -451.798 478.97 8169.5 ENERGY: 279 3138.6109 6883.7327 6638.5392 40.2673 -86787.6171 10205.1996 0.0000 0.0000 0.0000 -59881.2673 0.0000 -59881.2673 -59881.2673 0.0000 6977.1840 7274.3519 389376.0663 6977.1840 7274.3519 LINE MINIMIZER BRACKET: DX 2.1747e-06 1.38884e-05 DU -0.0134144 0.22177 DUDX -4816.3 162.114 32562.5 LINE MINIMIZER REDUCING GRADIENT FROM 5.66381e+06 TO 5663.81 PRESSURE: 280 6564.59 200.303 -305.123 200.303 6453.04 294.101 -305.123 294.101 7358.32 GPRESSURE: 280 6742.57 231.94 -247.84 337.87 6642.53 399.204 -316.745 437.887 7639.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 3136.5408 6825.6485 6634.3133 40.2159 -86889.2620 9939.2255 0.0000 0.0000 0.0000 -60313.3181 0.0000 -60313.3181 -60313.3181 0.0000 6791.9841 7008.1175 389376.0663 6791.9841 7008.1175 PRESSURE: 281 6470.01 233.53 -296.994 233.53 6388.16 276.238 -296.994 276.238 7203.78 GPRESSURE: 281 6632.22 241.631 -235.846 364.816 6532.35 379.979 -288.36 418.91 7443.03 ENERGY: 281 3155.0332 6775.6938 6630.2859 40.2790 -86991.9691 9799.8770 0.0000 0.0000 0.0000 -60590.8002 0.0000 -60590.8002 -60590.8002 0.0000 6687.3171 6869.2026 389376.0663 6687.3171 6869.2026 PRESSURE: 282 6433.1 295.154 -202.061 295.154 6264.24 278.638 -202.061 278.638 7461.98 GPRESSURE: 282 6709.8 254.977 -103.752 420.414 6362.35 422.689 212.653 536.195 7943.79 ENERGY: 282 3252.5553 6700.6044 6622.8295 40.7465 -87216.7069 9901.2730 0.0000 0.0000 0.0000 -60698.6983 0.0000 -60698.6983 -60698.6983 0.0000 6719.7717 7005.3162 389376.0663 6719.7717 7005.3162 PRESSURE: 283 312389 85217.6 -407897 85217.6 33644.4 -113901 -407897 -113901 592235 GPRESSURE: 283 288544 76096.2 -425840 78369.7 32395.8 -117002 -374381 -103472 616669 ENERGY: 283 3680.3572 6653.3094 6610.2427 43.0271 -87720.4076 438620.8034 0.0000 0.0000 0.0000 367887.3322 0.0000 367887.3322 367887.3322 0.0000 312756.0208 312536.2949 389376.0663 312756.0208 312536.2949 LINE MINIMIZER BRACKET: DX 0.000416886 0.000833772 DU -107.898 428586 DUDX -1.1093e+06 1.86051e+06 9.91592e+07 PRESSURE: 284 6412.8 276.789 -282.942 276.789 6311.78 271.614 -282.942 271.614 7148.82 GPRESSURE: 284 6594.43 255.417 -218.261 397.681 6419.44 387.612 -216.346 426.485 7401.38 ENERGY: 284 3199.9198 6729.4468 6626.0044 40.4855 -87113.4800 9736.8253 0.0000 0.0000 0.0000 -60780.7982 0.0000 -60780.7982 -60780.7982 0.0000 6624.4669 6805.0853 389376.0663 6624.4669 6805.0853 LINE MINIMIZER BRACKET: DX 0.000233899 0.000182987 DU -189.998 82.0999 DUDX -1.1093e+06 -395439 1.86051e+06 PRESSURE: 285 6410.72 283.24 -274.222 283.24 6298.5 272.148 -274.222 272.148 7169.8 GPRESSURE: 285 6604.16 256.36 -206.588 403.106 6401.87 392.499 -174.067 436.323 7442.28 ENERGY: 285 3210.8797 6722.1092 6625.2470 40.5389 -87136.9413 9745.8809 0.0000 0.0000 0.0000 -60792.2856 0.0000 -60792.2856 -60792.2856 0.0000 6626.3370 6816.1006 389376.0663 6626.3370 6816.1006 LINE MINIMIZER BRACKET: DX 4.28622e-05 0.000140125 DU -11.4874 93.5873 DUDX -395439 -125701 1.86051e+06 PRESSURE: 286 6410.81 285.125 -270.445 285.125 6294.36 272.442 -270.445 272.442 7181 GPRESSURE: 286 6609.08 256.507 -201.44 404.824 6396.55 394.436 -155.651 440.78 7462.61 ENERGY: 286 3214.6451 6719.7873 6625.0013 40.5573 -87144.6850 9751.4145 0.0000 0.0000 0.0000 -60793.2796 0.0000 -60793.2796 -60793.2796 0.0000 6628.7234 6822.7467 389376.0663 6628.7234 6822.7467 LINE MINIMIZER BRACKET: DX 1.40125e-05 0.000126113 DU -0.994023 94.5814 DUDX -125701 -16506.6 1.86051e+06 PRESSURE: 287 6411.25 286.723 -266.601 286.723 6290.73 272.737 -266.601 272.737 7193.32 GPRESSURE: 287 6614.35 256.582 -196.149 406.365 6391.95 396.316 -136.659 445.426 7484.55 ENERGY: 287 3218.1105 6717.7301 6624.7808 40.5744 -87151.7005 9757.7034 0.0000 0.0000 0.0000 -60792.8013 0.0000 -60792.8013 -60792.8013 0.0000 6631.7651 6830.2846 389376.0663 6631.7651 6830.2846 LINE MINIMIZER BRACKET: DX 1.40125e-05 1.26113e-05 DU -0.994023 0.478364 DUDX -125701 -16506.6 92809.3 PRESSURE: 288 6410.85 285.369 -269.889 285.369 6293.81 272.483 -269.889 272.483 7182.73 GPRESSURE: 288 6609.82 256.517 -200.678 405.053 6395.85 394.712 -152.926 441.442 7465.71 ENERGY: 288 3215.1658 6719.4734 6624.9678 40.5599 -87145.7425 9752.2846 0.0000 0.0000 0.0000 -60793.2911 0.0000 -60793.2911 -60793.2911 0.0000 6629.1306 6823.7933 389376.0663 6629.1306 6823.7933 LINE MINIMIZER BRACKET: DX 1.91197e-06 1.06993e-05 DU -0.0114301 0.489794 DUDX -16506.6 -641.635 92809.3 LINE MINIMIZER REDUCING GRADIENT FROM 4.33417e+06 TO 4334.17 PRESSURE: 289 6120.13 206.368 -289.078 206.368 6092.24 298.225 -289.078 298.225 7049.5 GPRESSURE: 289 6317.05 196.166 -222.744 321.241 6249.04 450.156 -158.801 472.536 7395.61 ENERGY: 289 3188.9985 6615.4309 6617.7523 40.3325 -87390.3030 9607.8694 0.0000 0.0000 0.0000 -61319.9193 0.0000 -61319.9193 -61319.9193 0.0000 6420.6233 6653.8981 389376.0663 6420.6233 6653.8981 PRESSURE: 290 6232.45 427.063 30.1954 427.063 8640.67 2362.23 30.1954 2362.23 9123.29 GPRESSURE: 290 6915.25 725.271 952.574 2324.54 9926.79 6134.71 1653.01 3408.45 12623.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 3225.3604 6538.3119 6611.4076 40.2524 -87615.0408 12004.4594 0.0000 0.0000 0.0000 -59195.2491 0.0000 -59195.2491 -59195.2491 0.0000 7998.8042 9821.7523 389376.0663 7998.8042 9821.7523 LINE MINIMIZER BRACKET: DX 0.000396033 0.000396033 DU -526.628 2124.67 DUDX -4.33417e+06 -535038 2.6423e+07 PRESSURE: 291 6099.83 193.34 -289.849 193.34 6099.61 306.531 -289.849 306.531 7061.42 GPRESSURE: 291 6300.93 186.716 -221.322 311.67 6266.44 468.85 -157.108 482.904 7424.62 ENERGY: 291 3189.8008 6606.4965 6617.0781 40.3179 -87414.1224 9624.8874 0.0000 0.0000 0.0000 -61335.5416 0.0000 -61335.5416 -61335.5416 0.0000 6420.2901 6663.9976 389376.0663 6420.2901 6663.9976 LINE MINIMIZER BRACKET: DX 3.96033e-05 0.00035643 DU -15.6223 2140.29 DUDX -535038 -238601 2.6423e+07 PRESSURE: 292 6084.32 180.9 -289.811 180.9 6114.9 319.637 -289.811 319.637 7082.13 GPRESSURE: 292 6290.54 178.304 -217.589 305.062 6292.57 496.62 -151.695 499.708 7467.86 ENERGY: 292 3191.0583 6598.6864 6616.4788 40.3060 -87435.3428 9650.5292 0.0000 0.0000 0.0000 -61338.2840 0.0000 -61338.2840 -61338.2840 0.0000 6427.1181 6683.6557 389376.0663 6427.1181 6683.6557 LINE MINIMIZER BRACKET: DX 3.5643e-05 0.000320787 DU -2.74239 2143.03 DUDX -238601 102237 2.6423e+07 PRESSURE: 293 6088.43 184.505 -289.929 184.505 6109.55 315.213 -289.929 315.213 7075.05 GPRESSURE: 293 6293.04 180.665 -218.975 306.655 6283.9 487.322 -153.759 493.992 7453.45 ENERGY: 293 3190.6478 6600.8923 6616.6491 40.3093 -87429.3259 9642.0528 0.0000 0.0000 0.0000 -61338.7747 0.0000 -61338.7747 -61338.7747 0.0000 6424.3477 6676.7985 389376.0663 6424.3477 6676.7985 LINE MINIMIZER BRACKET: DX 2.54742e-05 1.01688e-05 DU -3.23309 0.490696 DUDX -238601 -3822.67 102237 LINE MINIMIZER REDUCING GRADIENT FROM 4.44674e+06 TO 4446.74 PRESSURE: 294 5949.71 246.018 -247.445 246.018 6256.76 644.426 -247.445 644.426 7200.97 GPRESSURE: 294 6233.27 313.193 -36.0793 595.449 6588.03 1261.49 85.4933 968.451 8075.52 ENERGY: 294 3165.4466 6549.7546 6613.1846 40.0072 -87544.7382 9793.3416 0.0000 0.0000 0.0000 -61383.0036 0.0000 -61383.0036 -61383.0036 0.0000 6469.1457 6965.6087 389376.0663 6469.1457 6965.6087 PRESSURE: 295 6197.63 1592.37 738.221 1592.37 10965.3 4286.69 738.221 4286.69 9735.33 GPRESSURE: 295 7707.92 2394.95 3331.01 6168.39 13807.3 13294.1 4217.41 6468.56 16931.9 ENERGY: 295 3163.5219 6506.6267 6609.9330 39.7503 -87667.6454 13386.1935 0.0000 0.0000 0.0000 -57961.6200 0.0000 -57961.6200 -57961.6200 0.0000 8966.1021 12815.6937 389376.0663 8966.1021 12815.6937 LINE MINIMIZER BRACKET: DX 0.000154989 0.000154989 DU -44.229 3421.38 DUDX -4.44674e+06 3.24003e+06 6.37816e+07 PRESSURE: 296 6003.25 193.945 -293.038 193.945 6104.33 409.832 -293.038 409.832 7047.83 GPRESSURE: 296 6226.5 215.791 -187.817 368.596 6321.52 683.452 -130.034 622.301 7543.82 ENERGY: 296 3174.1194 6572.2588 6614.7508 40.1404 -87491.5592 9633.5126 0.0000 0.0000 0.0000 -61456.7772 0.0000 -61456.7772 -61456.7772 0.0000 6385.1364 6697.2812 389376.0663 6385.1364 6697.2812 LINE MINIMIZER BRACKET: DX 8.37675e-05 7.12217e-05 DU -118.003 73.7735 DUDX -4.44674e+06 -506071 3.24003e+06 PRESSURE: 297 5992.82 198.063 -290.041 198.063 6113.67 433.311 -290.041 433.311 7057.52 GPRESSURE: 297 6221.81 225.032 -175.052 388.197 6341.77 737.16 -112.795 656.278 7589.18 ENERGY: 297 3172.3577 6568.4498 6614.4907 40.1179 -87500.2459 9644.2863 0.0000 0.0000 0.0000 -61460.5434 0.0000 -61460.5434 -61460.5434 0.0000 6388.0052 6717.5864 389376.0663 6388.0052 6717.5864 LINE MINIMIZER BRACKET: DX 1.16879e-05 5.95337e-05 DU -3.76625 77.5398 DUDX -506071 -128658 3.24003e+06 PRESSURE: 298 5987.7 200.6 -288.024 200.6 6120.06 446.907 -288.024 446.907 7064.29 GPRESSURE: 298 6220.06 230.421 -167.262 399.974 6354.53 768.831 -102.005 676.081 7617.01 ENERGY: 298 3171.5115 6566.5272 6614.3587 40.1065 -87504.6713 9651.5006 0.0000 0.0000 0.0000 -61460.6668 0.0000 -61460.6668 -61460.6668 0.0000 6390.6842 6730.5324 389376.0663 6390.6842 6730.5324 LINE MINIMIZER BRACKET: DX 5.95337e-06 5.35804e-05 DU -0.123347 77.6631 DUDX -128658 89019.3 3.24003e+06 PRESSURE: 299 5989.77 199.529 -288.889 199.529 6117.33 441.253 -288.889 441.253 7061.39 GPRESSURE: 299 6220.72 228.171 -170.539 395.036 6349.15 755.609 -106.56 667.834 7605.32 ENERGY: 299 3171.8505 6567.3056 6614.4122 40.1111 -87502.8713 9648.4233 0.0000 0.0000 0.0000 -61460.7686 0.0000 -61460.7686 -61460.7686 0.0000 6389.4974 6725.0608 389376.0663 6389.4974 6725.0608 LINE MINIMIZER BRACKET: DX 3.53869e-06 2.41468e-06 DU -0.225133 0.101786 DUDX -128658 -1484.68 89019.3 LINE MINIMIZER REDUCING GRADIENT FROM 8.64347e+06 TO 8643.47 PRESSURE: 300 5884.86 257.954 -263.684 257.954 6159.21 590.149 -263.684 590.149 7023.06 GPRESSURE: 300 6164.33 325.685 -61.7212 576.26 6478.07 1145.63 10.4706 888.32 7803.3 TIMING: 300 CPU: 53.3683, 0.17207/step Wall: 53.3683, 0.17207/step, 0.17685 hours remaining, 2572.648438 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: 300 3154.1282 6533.1987 6612.1459 39.8627 -87574.3513 9659.6576 0.0000 0.0000 0.0000 -61575.3583 0.0000 -61575.3583 -61575.3583 0.0000 6355.7115 6815.2340 389376.0663 6355.7115 6815.2340 PRESSURE: 301 5810.5 373.772 -199.746 373.772 6401.37 843.164 -199.746 843.164 7053.67 GPRESSURE: 301 6191.68 507.123 174.337 950.364 6892.53 1908.05 250.684 1258.22 8232.56 ENERGY: 301 3147.6560 6502.6481 6609.9710 39.6394 -87645.4785 9817.3894 0.0000 0.0000 0.0000 -61528.1745 0.0000 -61528.1745 -61528.1745 0.0000 6421.8483 7105.5876 389376.0663 6421.8483 7105.5876 LINE MINIMIZER BRACKET: DX 5.93091e-05 5.93091e-05 DU -114.59 47.1838 DUDX -8.64347e+06 -674933 2.35536e+06 PRESSURE: 302 5864.64 278.043 -252.575 278.043 6193.04 637.878 -252.575 637.878 7025.46 GPRESSURE: 302 6161.84 357.863 -20.8226 640.746 6542.21 1280.79 54.5776 958.87 7882.48 ENERGY: 302 3151.6571 6525.8734 6611.6386 39.8092 -87590.7122 9681.5136 0.0000 0.0000 0.0000 -61580.2203 0.0000 -61580.2203 -61580.2203 0.0000 6361.0506 6862.1753 389376.0663 6361.0506 6862.1753 LINE MINIMIZER BRACKET: DX 1.3611e-05 4.56981e-05 DU -4.86197 52.0457 DUDX -674933 -31014.9 2.35536e+06 PRESSURE: 303 5858.27 285.551 -248.366 285.551 6206.98 655.249 -248.366 655.249 7027.05 GPRESSURE: 303 6162.08 369.778 -5.46865 664.914 6567.42 1330.98 70.8849 984.454 7911.83 ENERGY: 303 3150.9599 6523.4559 6611.4694 39.7916 -87596.1772 9690.6669 0.0000 0.0000 0.0000 -61579.8335 0.0000 -61579.8335 -61579.8335 0.0000 6364.0995 6880.4457 389376.0663 6364.0995 6880.4457 LINE MINIMIZER BRACKET: DX 1.3611e-05 4.56981e-06 DU -4.86197 0.386739 DUDX -674933 -31014.9 192921 PRESSURE: 304 5863.77 279.026 -252.025 279.026 6194.83 640.169 -252.025 640.169 7025.66 GPRESSURE: 304 6161.83 359.426 -18.8131 643.909 6545.48 1287.38 56.72 962.246 7886.34 ENERGY: 304 3151.5598 6525.5480 6611.6159 39.8068 -87591.4458 9682.6870 0.0000 0.0000 0.0000 -61580.2283 0.0000 -61580.2283 -61580.2283 0.0000 6361.4214 6864.5493 389376.0663 6361.4214 6864.5493 LINE MINIMIZER BRACKET: DX 6.12795e-07 3.95701e-06 DU -0.00802139 0.39476 DUDX -31014.9 -1214.07 192921 LINE MINIMIZER REDUCING GRADIENT FROM 3.46456e+07 TO 34645.6 PRESSURE: 305 5750.92 247.935 -319.012 247.935 5949.91 458.119 -319.012 458.119 6686.45 GPRESSURE: 305 6023.86 315.841 -157.892 476.463 6245.45 835.531 -176.359 695.227 7256.78 ENERGY: 305 3143.2202 6497.9937 6609.6625 39.5911 -87649.5125 9414.8453 0.0000 0.0000 0.0000 -61944.1997 0.0000 -61944.1997 -61944.1997 0.0000 6129.0960 6508.6975 389376.0663 6129.0960 6508.6975 PRESSURE: 306 5654.26 230.421 -364.077 230.421 5806.33 377.276 -364.077 377.276 6490.81 GPRESSURE: 306 5927.07 293.241 -242.173 396.161 6101.04 631.598 -294.223 582.907 6960.97 ENERGY: 306 3143.2200 6473.1254 6607.7790 39.3973 -87711.5201 9273.6218 0.0000 0.0000 0.0000 -62174.3766 0.0000 -62174.3766 -62174.3766 0.0000 5983.7985 6329.6965 389376.0663 5983.7985 6329.6965 PRESSURE: 307 5529.09 133.343 -437.813 133.343 6005.74 309.47 -437.813 309.47 6291.78 GPRESSURE: 307 5840.61 146.534 -379.239 283.333 6531.57 534.825 -430.953 480.641 6751.9 ENERGY: 307 3167.4078 6431.6429 6604.2229 39.0755 -87840.4696 9352.5292 0.0000 0.0000 0.0000 -62245.5913 0.0000 -62245.5913 -62245.5913 0.0000 5942.2029 6374.6924 389376.0663 5942.2029 6374.6924 PRESSURE: 308 6168.3 -1419.97 -75.9212 -1419.97 10208.9 -1390.22 -75.9212 -1390.22 7829.56 GPRESSURE: 308 6474.99 -1397.77 -293.083 -1362.57 11325.3 -1462.52 -298.608 -1649.73 8337.01 ENERGY: 308 3308.6969 6383.7228 6597.9451 38.6940 -87862.5484 12941.8074 0.0000 0.0000 0.0000 -58591.6821 0.0000 -58591.6821 -58591.6821 0.0000 8068.9095 8712.4325 389376.0663 8068.9095 8712.4325 LINE MINIMIZER BRACKET: DX 6.47892e-05 0.000129578 DU -71.2147 3653.91 DUDX -5.42198e+06 5.20974e+06 5.94486e+07 PRESSURE: 309 5564.53 201.14 -409.391 201.14 5802.41 342.761 -409.391 342.761 6350.4 GPRESSURE: 309 5856.56 252.564 -320.709 342.799 6169.02 550.958 -380.778 535.836 6801.47 ENERGY: 309 3153.5872 6447.4107 6605.6571 39.1977 -87787.6312 9243.1095 0.0000 0.0000 0.0000 -62298.6690 0.0000 -62298.6690 -62298.6690 0.0000 5905.7814 6275.6817 389376.0663 5905.7814 6275.6817 LINE MINIMIZER BRACKET: DX 3.80386e-05 2.67506e-05 DU -124.292 53.0777 DUDX -5.42198e+06 -707420 5.20974e+06 PRESSURE: 310 5558.11 195.844 -413.516 195.844 5816.26 340.259 -413.516 340.259 6340.75 GPRESSURE: 310 5852.58 244.676 -328.123 337.317 6196.44 548.205 -387.782 532.095 6792.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 3155.0991 6445.2280 6605.4659 39.1808 -87794.6749 9249.6014 0.0000 0.0000 0.0000 -62300.0997 0.0000 -62300.0997 -62300.0997 0.0000 5905.0386 6280.5390 389376.0663 5905.0386 6280.5390 LINE MINIMIZER BRACKET: DX 3.51538e-06 2.32352e-05 DU -1.43069 54.5084 DUDX -707420 -102158 5.20974e+06 PRESSURE: 311 5554.08 191.9 -416.221 191.9 5827.24 338.484 -416.221 338.484 6334.66 GPRESSURE: 311 5850.21 238.736 -333.077 333.447 6217.39 546.646 -392.36 529.362 6787.14 ENERGY: 311 3156.1492 6443.8036 6605.3400 39.1698 -87799.3245 9255.0134 0.0000 0.0000 0.0000 -62299.8485 0.0000 -62299.8485 -62299.8485 0.0000 5905.3286 6284.9133 389376.0663 5905.3286 6284.9133 LINE MINIMIZER BRACKET: DX 3.51538e-06 2.32352e-06 DU -1.43069 0.251184 DUDX -707420 -102158 322765 PRESSURE: 312 5557.11 194.924 -414.179 194.924 5818.8 339.841 -414.179 339.841 6339.25 GPRESSURE: 312 5851.99 243.294 -329.327 336.401 6201.33 547.81 -388.901 531.455 6791.23 ENERGY: 312 3155.3505 6444.8806 6605.4353 39.1781 -87795.8016 9250.8317 0.0000 0.0000 0.0000 -62300.1254 0.0000 -62300.1254 -62300.1254 0.0000 5905.0540 6281.5179 389376.0663 5905.0540 6281.5179 LINE MINIMIZER BRACKET: DX 5.64452e-07 1.75907e-06 DU -0.0256781 0.276862 DUDX -102158 -782.225 322765 LINE MINIMIZER REDUCING GRADIENT FROM 3.61882e+06 TO 3618.82 PRESSURE: 313 5541.73 239.136 -407.859 239.136 5696.44 386.208 -407.859 386.208 6322.88 GPRESSURE: 313 5840.31 302.915 -286.245 401.915 6030.72 642.303 -356.389 577.321 6801.16 ENERGY: 313 3140.5216 6418.3716 6603.6916 39.0361 -87837.4723 9186.1295 0.0000 0.0000 0.0000 -62449.7220 0.0000 -62449.7220 -62449.7220 0.0000 5853.6833 6224.0623 389376.0663 5853.6833 6224.0623 PRESSURE: 314 5553.25 332.255 -363.927 332.255 5736.39 504.043 -363.927 504.043 6350.47 GPRESSURE: 314 5893.84 426.903 -130.944 595.144 6115.66 965.463 -238.263 725.907 6947.88 ENERGY: 314 3141.6430 6393.7653 6601.9857 38.9074 -87883.0832 9235.3087 0.0000 0.0000 0.0000 -62471.4732 0.0000 -62471.4732 -62471.4732 0.0000 5880.0366 6319.1268 389376.0663 5880.0366 6319.1268 PRESSURE: 315 6260.7 1562.76 352.407 1562.76 7415.87 1642.31 352.407 1642.31 6946.44 GPRESSURE: 315 7584.26 2317.93 2610 3375.74 8858.47 5221.56 1415.24 2463.54 9360.11 ENERGY: 315 3192.1295 6349.3848 6598.6780 38.6902 -87986.5186 10665.3547 0.0000 0.0000 0.0000 -61142.2815 0.0000 -61142.2815 -61142.2815 0.0000 6874.3401 8600.9485 389376.0663 6874.3401 8600.9485 LINE MINIMIZER BRACKET: DX 0.000148946 0.000297892 DU -21.7512 1329.19 DUDX -643239 497468 1.26411e+07 PRESSURE: 316 5542.97 285.211 -388.445 285.211 5696.27 445.549 -388.445 445.549 6331.64 GPRESSURE: 316 5859.01 363.255 -215.059 493.737 6044.92 796.344 -301.069 649.356 6864.1 ENERGY: 316 3139.2975 6403.0666 6602.6408 38.9556 -87864.9617 9197.6473 0.0000 0.0000 0.0000 -62483.3539 0.0000 -62483.3539 -62483.3539 0.0000 5856.9584 6256.0088 389376.0663 5856.9584 6256.0088 LINE MINIMIZER BRACKET: DX 9.13737e-05 5.75724e-05 DU -33.632 11.8808 DUDX -643239 -52717.5 497468 PRESSURE: 317 5543.58 289.188 -386.49 289.188 5698.68 450.589 -386.49 450.589 6332.98 GPRESSURE: 317 5861.49 368.551 -208.285 502.11 6049.55 810.373 -295.911 655.784 6870.68 ENERGY: 317 3139.4258 6402.1086 6602.5739 38.9506 -87866.7814 9200.1951 0.0000 0.0000 0.0000 -62483.5275 0.0000 -62483.5275 -62483.5275 0.0000 5858.4109 6260.5731 389376.0663 5858.4109 6260.5731 LINE MINIMIZER BRACKET: DX 5.85742e-06 5.1715e-05 DU -0.173623 12.0544 DUDX -52717.5 -4935.72 497468 PRESSURE: 318 5544.17 292.819 -384.67 292.819 5701.1 455.183 -384.67 455.183 6334.27 GPRESSURE: 318 5863.84 373.405 -202.009 509.807 6054.08 823.272 -291.151 661.676 6876.81 ENERGY: 318 3139.5598 6401.2649 6602.5148 38.9462 -87868.3894 9202.6628 0.0000 0.0000 0.0000 -62483.4408 0.0000 -62483.4408 -62483.4408 0.0000 5859.8458 6264.9130 389376.0663 5859.8458 6264.9130 LINE MINIMIZER BRACKET: DX 5.85742e-06 5.1715e-06 DU -0.173623 0.0867196 DUDX -52717.5 -4935.72 38561.9 PRESSURE: 319 5543.65 289.593 -386.286 289.593 5698.94 451.103 -386.286 451.103 6333.12 GPRESSURE: 319 5861.76 369.092 -207.583 502.969 6050.04 811.813 -295.378 656.442 6871.36 ENERGY: 319 3139.4400 6402.0125 6602.5671 38.9501 -87866.9638 9200.4652 0.0000 0.0000 0.0000 -62483.5288 0.0000 -62483.5288 -62483.5288 0.0000 5858.5673 6261.0525 389376.0663 5858.5673 6261.0525 LINE MINIMIZER BRACKET: DX 5.88015e-07 4.58349e-06 DU -0.00126921 0.0879888 DUDX -4935.72 -51.1843 38561.9 LINE MINIMIZER REDUCING GRADIENT FROM 7.58748e+06 TO 7587.48 PRESSURE: 320 5521.24 292.962 -376.696 292.962 5606.26 438.923 -376.696 438.923 6274.61 GPRESSURE: 320 5811.96 367.957 -198.056 491.821 5934.97 771.536 -295.717 632.336 6761.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 3119.3125 6371.4960 6600.6147 38.8124 -87911.6604 9125.1271 0.0000 0.0000 0.0000 -62656.2976 0.0000 -62656.2976 -62656.2976 0.0000 5800.7043 6169.5687 389376.0663 5800.7043 6169.5687 PRESSURE: 321 5493.29 295.749 -365.273 295.749 5512.63 427.567 -365.273 427.567 6227.37 GPRESSURE: 321 5756.34 364.213 -189.189 477.519 5821.93 727.637 -294.331 608.599 6667.41 ENERGY: 321 3103.8286 6342.6860 6598.7096 38.6893 -87957.3933 9055.9830 0.0000 0.0000 0.0000 -62817.4967 0.0000 -62817.4967 -62817.4967 0.0000 5744.4300 6081.8959 389376.0663 5744.4300 6081.8959 PRESSURE: 322 5428.23 299.861 -337.141 299.861 5337.84 419.633 -337.141 419.633 6193.18 GPRESSURE: 322 5640.88 349.461 -173.573 445.691 5616.53 653.413 -285.06 570.964 6557.63 ENERGY: 322 3087.1348 6289.9785 6595.0304 38.4868 -88056.3091 8959.0798 0.0000 0.0000 0.0000 -63086.5988 0.0000 -63086.5988 -63086.5988 0.0000 5653.0827 5938.3484 389376.0663 5653.0827 5938.3484 PRESSURE: 323 5335.71 393.861 -242.194 393.861 5241.01 626.403 -242.194 626.403 6725.89 GPRESSURE: 323 5470.62 411.449 -111.67 508.359 5479.47 768.968 -229.885 719.658 7002.77 ENERGY: 323 3112.5986 6203.0765 6588.1453 38.2556 -88296.1439 9225.3831 0.0000 0.0000 0.0000 -63128.6847 0.0000 -63128.6847 -63128.6847 0.0000 5767.5377 5984.2865 389376.0663 5767.5377 5984.2865 PRESSURE: 324 267798 167792 351.967 167792 141667 42343.7 351.967 42343.7 66307.2 GPRESSURE: 324 258744 185761 31000.3 161475 151153 58857.9 -952.693 39317.7 62895.5 ENERGY: 324 3408.1162 6099.3022 6576.0575 38.4820 -88822.7208 223445.9827 0.0000 0.0000 0.0000 150745.2197 0.0000 150745.2197 150745.2197 0.0000 158590.7711 157597.4229 389376.0663 158590.7711 157597.4229 LINE MINIMIZER BRACKET: DX 0.00034444 0.00068888 DU -42.0859 213874 DUDX -1.29392e+06 1.93575e+06 5.51554e+08 PRESSURE: 325 5361.7 319.362 -294.929 319.362 5207.1 464.615 -294.929 464.615 6322.78 GPRESSURE: 325 5530.95 348.85 -150.171 437.792 5456.65 641.859 -262.724 581.386 6633.18 ENERGY: 325 3090.7082 6240.9633 6591.3085 38.3356 -88178.5788 8976.9381 0.0000 0.0000 0.0000 -63240.3252 0.0000 -63240.3252 -63240.3252 0.0000 5630.5257 5873.5933 389376.0663 5630.5257 5873.5933 LINE MINIMIZER BRACKET: DX 0.000182445 0.000161995 DU -153.726 111.641 DUDX -1.29392e+06 -246824 1.93575e+06 PRESSURE: 326 5355.3 324.624 -288.922 324.624 5199.78 476.738 -288.922 476.738 6355.89 GPRESSURE: 326 5520.01 352.294 -146.361 441.145 5446.56 648.586 -259.317 589.918 6661.23 ENERGY: 326 3092.5798 6235.6687 6590.8839 38.3221 -88193.8614 8992.8305 0.0000 0.0000 0.0000 -63243.5763 0.0000 -63243.5763 -63243.5763 0.0000 5636.9902 5875.9317 389376.0663 5636.9902 5875.9317 LINE MINIMIZER BRACKET: DX 2.13594e-05 0.000140635 DU -3.25114 114.892 DUDX -246824 -53334.1 1.93575e+06 PRESSURE: 327 5351.44 328.624 -284.833 328.624 5196.33 485.879 -284.833 485.879 6380.4 GPRESSURE: 327 5513.19 355.158 -143.688 444.078 5441.44 654.307 -256.971 596.77 6682.54 ENERGY: 327 3093.9797 6232.2326 6590.6057 38.3137 -88203.9994 9005.4900 0.0000 0.0000 0.0000 -63243.3776 0.0000 -63243.3776 -63243.3776 0.0000 5642.7246 5879.0548 389376.0663 5642.7246 5879.0548 LINE MINIMIZER BRACKET: DX 2.13594e-05 1.40635e-05 DU -3.25114 0.19869 DUDX -246824 -53334.1 85971.5 PRESSURE: 328 5353.74 326.157 -287.318 326.157 5198.29 480.233 -287.318 480.233 6365.31 GPRESSURE: 328 5517.27 353.372 -145.32 442.237 5444.38 650.717 -258.399 592.501 6669.37 ENERGY: 328 3093.1173 6234.3057 6590.7738 38.3187 -88197.8633 8997.6167 0.0000 0.0000 0.0000 -63243.7311 0.0000 -63243.7311 -63243.7311 0.0000 5639.1102 5877.0089 389376.0663 5639.1102 5877.0089 LINE MINIMIZER BRACKET: DX 5.55916e-06 8.50437e-06 DU -0.154774 0.353464 DUDX -53334.1 548.291 85971.5 LINE MINIMIZER REDUCING GRADIENT FROM 7.23043e+06 TO 7230.43 PRESSURE: 329 5248.13 323.938 -500.009 323.938 5190.1 600.062 -500.009 600.062 6218.54 GPRESSURE: 329 5390.11 333.239 -381.185 412.454 5413.63 728.608 -437.378 728.529 6588.79 ENERGY: 329 3146.6491 6158.8776 6583.9701 38.0327 -88431.4439 9019.9986 0.0000 0.0000 0.0000 -63483.9157 0.0000 -63483.9157 -63483.9157 0.0000 5552.2597 5797.5077 389376.0663 5552.2597 5797.5077 PRESSURE: 330 7487.02 -139.682 -3938.98 -139.682 5898.82 2163.75 -3938.98 2163.75 12664.3 GPRESSURE: 330 7705.44 -186.462 -3920.49 -126.557 6236.08 2410.43 -4012.91 2439.77 13456.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 3269.3746 6109.3265 6577.5553 37.8527 -88672.0392 13592.5360 0.0000 0.0000 0.0000 -59085.3942 0.0000 -59085.3942 -59085.3942 0.0000 8683.3727 9132.6013 389376.0663 8683.3727 9132.6013 LINE MINIMIZER BRACKET: DX 0.00030173 0.00030173 DU -240.185 4398.52 DUDX -7.23043e+06 2.53524e+06 4.0033e+07 PRESSURE: 331 5247.6 319.439 -384.173 319.439 5146.32 487.104 -384.173 487.104 5921.19 GPRESSURE: 331 5393.31 333.471 -260.211 415.816 5368.65 620.822 -325.629 608.191 6251.98 ENERGY: 331 3120.9593 6184.0314 6586.5096 38.1289 -88339.7608 8800.0233 0.0000 0.0000 0.0000 -63610.1083 0.0000 -63610.1083 -63610.1083 0.0000 5438.3691 5671.3140 389376.0663 5438.3691 5671.3140 LINE MINIMIZER BRACKET: DX 0.000186915 0.000114815 DU -366.377 126.193 DUDX -7.23043e+06 -64000.7 2.53524e+06 PRESSURE: 332 5244.29 320.056 -390.429 320.056 5147.79 494.371 -390.429 494.371 5932.69 GPRESSURE: 332 5389.29 333.576 -267.09 415.615 5369.65 627.033 -331.154 615.888 6266.38 ENERGY: 332 3123.1977 6181.3264 6586.2530 38.1186 -88348.8423 8810.2519 0.0000 0.0000 0.0000 -63609.6948 0.0000 -63609.6948 -63609.6948 0.0000 5441.5911 5675.1054 389376.0663 5441.5911 5675.1054 LINE MINIMIZER BRACKET: DX 0.000186915 1.14815e-05 DU -366.377 0.413468 DUDX -7.23043e+06 -64000.7 135310 PRESSURE: 333 5246.48 319.634 -386.092 319.634 5146.7 489.34 -386.092 489.34 5924.49 GPRESSURE: 333 5391.96 333.499 -262.336 415.747 5368.87 622.707 -327.309 610.559 6256.19 ENERGY: 333 3121.6683 6183.1611 6586.4274 38.1256 -88342.6704 8803.0568 0.0000 0.0000 0.0000 -63610.2310 0.0000 -63610.2310 -63610.2310 0.0000 5439.2255 5672.3376 389376.0663 5439.2255 5672.3376 LINE MINIMIZER BRACKET: DX 3.67366e-06 7.80782e-06 DU -0.122742 0.53621 DUDX -64000.7 -967.167 135310 LINE MINIMIZER REDUCING GRADIENT FROM 4.72694e+06 TO 4726.94 PRESSURE: 334 5087.31 214.877 -385.399 214.877 4957.93 406.733 -385.399 406.733 5698.39 GPRESSURE: 334 5249.14 231.706 -274.451 301.554 5181.06 540.571 -334.596 530.052 6029.47 ENERGY: 334 3114.6642 6149.8410 6583.5421 37.9555 -88454.9571 8595.2273 0.0000 0.0000 0.0000 -63973.7270 0.0000 -63973.7270 -63973.7270 0.0000 5247.8756 5486.5598 389376.0663 5247.8756 5486.5598 PRESSURE: 335 4977.39 138.643 -383.057 138.643 4869.11 380.081 -383.057 380.081 5635.39 GPRESSURE: 335 5162.22 160.987 -281.358 226.394 5108.94 523.134 -343.136 511.034 6000.3 ENERGY: 335 3120.4128 6119.5791 6580.7078 37.7963 -88569.6006 8542.7530 0.0000 0.0000 0.0000 -64168.3517 0.0000 -64168.3517 -64168.3517 0.0000 5160.6287 5423.8198 389376.0663 5160.6287 5423.8198 PRESSURE: 336 4993.54 -83.0469 -493.8 -83.0469 4929.5 552.598 -493.8 552.598 7340.66 GPRESSURE: 336 5273.54 -55.6778 -421.698 -14.6542 5254.64 843.565 -878.293 735.838 8652.02 ENERGY: 336 3168.7183 6063.9501 6575.1488 37.5109 -88801.8771 9535.5639 0.0000 0.0000 0.0000 -63420.9851 0.0000 -63420.9851 -63420.9851 0.0000 5754.5668 6393.3988 389376.0663 5754.5668 6393.3988 LINE MINIMIZER BRACKET: DX 0.000153513 0.000307026 DU -194.625 747.367 DUDX -1.80369e+06 -675198 9.56996e+06 PRESSURE: 337 4960.51 121.549 -384.812 121.549 4858.79 380.318 -384.812 380.318 5653.29 GPRESSURE: 337 5151.75 145.301 -284.951 210.114 5104.14 526.868 -350.397 513.36 6034.32 ENERGY: 337 3123.2838 6113.2613 6580.0980 37.7632 -88594.6289 8554.6759 0.0000 0.0000 0.0000 -64185.5467 0.0000 -64185.5467 -64185.5467 0.0000 5157.5312 5430.0690 389376.0663 5157.5312 5430.0690 LINE MINIMIZER BRACKET: DX 3.33348e-05 0.000273691 DU -17.195 764.562 DUDX -675198 -349052 9.56996e+06 PRESSURE: 338 4948.91 106.8 -387.269 106.8 4852.63 382.269 -387.269 382.269 5680.62 GPRESSURE: 338 5145.89 131.716 -288.978 196.063 5103.02 532.334 -359.211 517.181 6079.14 ENERGY: 338 3126.0691 6108.1240 6579.5987 37.7364 -88615.2174 8572.7791 0.0000 0.0000 0.0000 -64190.9101 0.0000 -64190.9101 -64190.9101 0.0000 5160.7165 5442.6842 389376.0663 5160.7165 5442.6842 LINE MINIMIZER BRACKET: DX 2.73691e-05 0.000246322 DU -5.36346 769.925 DUDX -349052 -35378.1 9.56996e+06 PRESSURE: 339 4940.38 92.8621 -390.378 92.8621 4848.9 385.579 -390.378 385.579 5717.22 GPRESSURE: 339 5142.94 118.806 -293.581 182.723 5104.27 539.461 -370.021 522.331 6135.93 ENERGY: 339 3128.9057 6103.5361 6579.1503 37.7126 -88633.7798 8596.6429 0.0000 0.0000 0.0000 -64187.8324 0.0000 -64187.8324 -64187.8324 0.0000 5168.8337 5461.0464 389376.0663 5168.8337 5461.0464 LINE MINIMIZER BRACKET: DX 2.73691e-05 2.46322e-05 DU -5.36346 3.07776 DUDX -349052 -35378.1 294203 PRESSURE: 340 4947.86 105.293 -387.566 105.293 4852.12 382.555 -387.566 382.555 5684.05 GPRESSURE: 340 5145.44 130.324 -289.435 194.625 5103.05 533.008 -360.254 517.662 6084.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 3126.3667 6107.6162 6579.5492 37.7337 -88617.2723 8575.0378 0.0000 0.0000 0.0000 -64190.9687 0.0000 -64190.9687 -64190.9687 0.0000 5161.3444 5444.3531 389376.0663 5161.3444 5444.3531 LINE MINIMIZER BRACKET: DX 2.71769e-06 2.19145e-05 DU -0.0585804 3.13634 DUDX -35378.1 -1423.49 294203 LINE MINIMIZER REDUCING GRADIENT FROM 3.30823e+06 TO 3308.23 PRESSURE: 341 4881.51 72.4799 -360.941 72.4799 4809.37 371.105 -360.941 371.105 5582.11 GPRESSURE: 341 5095.49 105.449 -265.74 172.619 5076.84 524.19 -325.385 511.937 5965.82 ENERGY: 341 3113.8899 6077.2235 6576.9845 37.6005 -88713.6967 8529.6620 0.0000 0.0000 0.0000 -64378.3364 0.0000 -64378.3364 -64378.3364 0.0000 5090.9976 5379.3836 389376.0663 5090.9976 5379.3836 PRESSURE: 342 4838.28 44.509 -340.798 44.509 4777.05 365.293 -340.798 365.293 5575.34 GPRESSURE: 342 5079.27 84.3129 -243.624 159.638 5070.61 525.516 -308.287 514.572 5973.36 ENERGY: 342 3111.6631 6048.9640 6574.4302 37.4785 -88810.1027 8552.4994 0.0000 0.0000 0.0000 -64485.0674 0.0000 -64485.0674 -64485.0674 0.0000 5063.5584 5374.4128 389376.0663 5063.5584 5374.4128 PRESSURE: 343 4916.83 -0.123791 -286.667 -0.123791 4893.79 381.947 -286.667 381.947 5951.43 GPRESSURE: 343 5256.73 59.7126 -110.586 203.729 5270.75 600.606 -304.834 581.247 6506.65 ENERGY: 343 3143.6457 6002.7350 6569.3723 37.2681 -88999.4085 8964.3053 0.0000 0.0000 0.0000 -64282.0822 0.0000 -64282.0822 -64282.0822 0.0000 5254.0184 5678.0456 389376.0663 5254.0184 5678.0456 LINE MINIMIZER BRACKET: DX 0.000146033 0.000292066 DU -106.731 202.985 DUDX -1.02329e+06 -405410 2.34814e+06 PRESSURE: 344 4830.64 35.6587 -333.547 35.6587 4771.63 364.384 -333.547 364.384 5599.76 GPRESSURE: 344 5084.47 77.837 -232.804 158.593 5077.26 528.978 -305.078 518.176 6010.84 ENERGY: 344 3113.6876 6039.3148 6573.4922 37.4364 -88845.4580 8582.3703 0.0000 0.0000 0.0000 -64499.1567 0.0000 -64499.1567 -64499.1567 0.0000 5067.3431 5390.8542 389376.0663 5067.3431 5390.8542 LINE MINIMIZER BRACKET: DX 5.38012e-05 0.000238265 DU -14.0893 217.075 DUDX -405410 -108690 2.34814e+06 PRESSURE: 345 4829.18 31.9451 -330.218 31.9451 4771.24 364.281 -330.218 364.281 5615.92 GPRESSURE: 345 5089.25 75.2041 -227.067 158.978 5082.64 531.275 -304.138 520.465 6034.38 ENERGY: 345 3115.1071 6035.1930 6573.0776 37.4182 -88861.0779 8600.2779 0.0000 0.0000 0.0000 -64500.0042 0.0000 -64500.0042 -64500.0042 0.0000 5072.1125 5402.0924 389376.0663 5072.1125 5402.0924 LINE MINIMIZER BRACKET: DX 2.38265e-05 0.000214439 DU -0.847442 217.922 DUDX -108690 41675.3 2.34814e+06 PRESSURE: 346 4829.44 32.9368 -331.118 32.9368 4771.21 364.277 -331.118 364.277 5611.21 GPRESSURE: 346 5087.79 75.9007 -228.676 158.819 5081.03 530.589 -304.355 519.788 6027.57 ENERGY: 346 3114.6919 6036.2954 6573.1894 37.4231 -88856.8651 8595.1371 0.0000 0.0000 0.0000 -64500.1282 0.0000 -64500.1282 -64500.1282 0.0000 5070.6209 5398.7992 389376.0663 5070.6209 5398.7992 LINE MINIMIZER BRACKET: DX 1.73989e-05 6.42766e-06 DU -0.971499 0.124057 DUDX -108690 -212.019 41675.3 LINE MINIMIZER REDUCING GRADIENT FROM 3.68892e+06 TO 3688.92 PRESSURE: 347 4769.86 58.8704 -323.606 58.8704 4706.01 365.302 -323.606 365.302 5472.33 GPRESSURE: 347 5047.94 108.566 -218.805 192.769 5034.81 538.206 -303.21 529.133 5898.59 ENERGY: 347 3118.5786 6008.4202 6570.4415 37.3231 -88948.4563 8526.2345 0.0000 0.0000 0.0000 -64687.4585 0.0000 -64687.4585 -64687.4585 0.0000 4982.7340 5327.1163 389376.0663 4982.7340 5327.1163 PRESSURE: 348 4783.9 39.2834 -317.637 39.2834 4705.72 387.986 -317.637 387.986 5365.79 GPRESSURE: 348 5090.77 98.2235 -199.757 181.7 5063.5 566.205 -305.964 556.537 5813.34 ENERGY: 348 3139.0429 5985.4105 6567.7251 37.2388 -89038.2881 8546.2280 0.0000 0.0000 0.0000 -64762.6428 0.0000 -64762.6428 -64762.6428 0.0000 4951.8041 5322.5390 389376.0663 4951.8041 5322.5390 PRESSURE: 349 5535.34 131.457 -324.285 131.457 5206.98 320.895 -324.285 320.895 5293.49 GPRESSURE: 349 5958.46 664.677 -106.489 357.07 5789.51 515.211 -342.039 316.042 5816.34 ENERGY: 349 3235.7520 5954.1800 6562.4738 37.1179 -89219.2633 9245.9079 0.0000 0.0000 0.0000 -64183.8317 0.0000 -64183.8317 -64183.8317 0.0000 5345.2699 5854.7707 389376.0663 5345.2699 5854.7707 LINE MINIMIZER BRACKET: DX 0.000113494 0.000226988 DU -75.1843 578.811 DUDX -1.21488e+06 -45695.9 8.7507e+06 PRESSURE: 350 4801.21 29.7708 -315.699 29.7708 4716.74 392.975 -315.699 392.975 5347.4 GPRESSURE: 350 5115.15 92.3307 -193.46 174.087 5082.34 572.115 -305.971 561.507 5800.64 TIMING: 350 CPU: 61.8492, 0.169619/step Wall: 61.8492, 0.169619/step, 0.171974 hours remaining, 2581.320312 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: 350 3145.2694 5981.4056 6567.1877 37.2239 -89056.1360 8564.5915 0.0000 0.0000 0.0000 -64760.4580 0.0000 -64760.4580 -64760.4580 0.0000 4955.1199 5332.7087 389376.0663 4955.1199 5332.7087 LINE MINIMIZER BRACKET: DX 0.000113494 2.26988e-05 DU -75.1843 2.18478 DUDX -1.21488e+06 -45695.9 241819 PRESSURE: 351 4786.28 37.8518 -317.361 37.8518 4707.21 388.819 -317.361 388.819 5362.79 GPRESSURE: 351 5094.26 97.296 -198.823 180.565 5066.19 567.187 -305.996 557.402 5811.22 ENERGY: 351 3139.9956 5984.7524 6567.6385 37.2364 -89041.1534 8548.8118 0.0000 0.0000 0.0000 -64762.7187 0.0000 -64762.7187 -64762.7187 0.0000 4952.0955 5323.8892 389376.0663 4952.0955 5323.8892 LINE MINIMIZER BRACKET: DX 3.65362e-06 1.90451e-05 DU -0.0759533 2.26073 DUDX -45695.9 -971.839 241819 LINE MINIMIZER REDUCING GRADIENT FROM 4.53779e+06 TO 4537.79 PRESSURE: 352 4779.04 124.428 -289.255 124.428 4632.44 317.284 -289.255 317.284 5149.62 GPRESSURE: 352 5094.85 243.078 -190.202 252.071 5045.4 491.369 -278.154 452.481 5581.89 ENERGY: 352 3154.8944 5962.1565 6564.6420 37.1637 -89133.7017 8465.2823 0.0000 0.0000 0.0000 -64949.5628 0.0000 -64949.5628 -64949.5628 0.0000 4853.6989 5240.7114 389376.0663 4853.6989 5240.7114 PRESSURE: 353 5460.96 516.893 -530.658 516.893 5054.86 198.8 -530.658 198.8 5160.29 GPRESSURE: 353 5839.75 1534.07 -375.895 738.306 5722.86 359.849 -549.84 -40.1707 5569.1 ENERGY: 353 3186.8200 5944.9396 6561.7395 37.1107 -89232.0281 9043.6958 0.0000 0.0000 0.0000 -64457.7225 0.0000 -64457.7225 -64457.7225 0.0000 5225.3699 5710.5718 389376.0663 5225.3699 5710.5718 LINE MINIMIZER BRACKET: DX 8.8632e-05 8.8632e-05 DU -186.844 491.84 DUDX -4.53779e+06 -529608 1.77243e+07 PRESSURE: 354 4792.32 142.793 -291.276 142.793 4636.07 308.409 -291.276 308.409 5135.82 GPRESSURE: 354 5110.26 282.424 -192.846 270.519 5060.69 482.58 -281.149 434.738 5567.44 ENERGY: 354 3157.3084 5960.1947 6564.3471 37.1575 -89143.2285 8472.4999 0.0000 0.0000 0.0000 -64951.7209 0.0000 -64951.7209 -64951.7209 0.0000 4854.7348 5246.1315 389376.0663 4854.7348 5246.1315 LINE MINIMIZER BRACKET: DX 8.8632e-06 7.97688e-05 DU -2.15809 493.998 DUDX -529608 59497.3 1.77243e+07 PRESSURE: 355 4790.75 140.826 -290.987 140.826 4635.53 309.321 -290.987 309.321 5137.12 GPRESSURE: 355 5108.46 278.09 -192.519 268.517 5058.89 483.481 -280.752 436.642 5568.81 ENERGY: 355 3157.0593 5960.3885 6564.3765 37.1581 -89142.2724 8471.5444 0.0000 0.0000 0.0000 -64951.7455 0.0000 -64951.7455 -64951.7455 0.0000 4854.4648 5245.3863 389376.0663 4854.4648 5245.3863 LINE MINIMIZER BRACKET: DX 7.97688e-06 8.8632e-07 DU -2.1827 0.0246177 DUDX -529608 -4888.85 59497.3 PRESSURE: 356 4790.9 141.021 -291.017 141.021 4635.58 309.231 -291.017 309.231 5136.99 GPRESSURE: 356 5108.64 278.518 -192.553 268.715 5059.07 483.392 -280.792 436.454 5568.67 ENERGY: 356 3157.0841 5960.3691 6564.3736 37.1581 -89142.3698 8471.6375 0.0000 0.0000 0.0000 -64951.7474 0.0000 -64951.7474 -64951.7474 0.0000 4854.4883 5245.4568 389376.0663 4854.4883 5245.4568 LINE MINIMIZER BRACKET: DX 8.8632e-08 7.97688e-07 DU -0.00190305 0.0265207 DUDX -4888.85 1488.6 59497.3 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4.28223e+06 TO 4282.23 PRESSURE: 357 4594.34 183.388 -272.223 183.388 4525 305.277 -272.223 305.277 5062.81 GPRESSURE: 357 4811.82 218.311 -224.917 267.921 4806.98 460.23 -272.438 448.883 5408.69 ENERGY: 357 2946.3035 5924.6315 6563.1030 37.1194 -89156.3700 8186.7539 0.0000 0.0000 0.0000 -65498.4589 0.0000 -65498.4589 -65498.4589 0.0000 4727.3831 5009.1621 389376.0663 4727.3831 5009.1621 PRESSURE: 358 4600.19 217.832 -272.778 217.832 4579.53 358.057 -272.778 358.057 5090.36 GPRESSURE: 358 4740.01 253.279 -230.271 280.014 4791.94 512.554 -285.458 490.907 5377.4 ENERGY: 358 2842.1227 5899.9316 6561.8837 37.0871 -89177.5485 8141.4595 0.0000 0.0000 0.0000 -65695.0640 0.0000 -65695.0640 -65695.0640 0.0000 4756.6912 4969.7819 389376.0663 4756.6912 4969.7819 PRESSURE: 359 5165.18 763.05 -245.65 763.05 5749.42 871.72 -245.65 871.72 5451.96 GPRESSURE: 359 5100.68 1184.08 326.287 622.653 6456.94 1795.64 -319.099 1073.85 5789.13 ENERGY: 359 2916.2122 5896.2047 6559.6076 37.0417 -89231.1236 9008.3127 0.0000 0.0000 0.0000 -64813.7447 0.0000 -64813.7447 -64813.7447 0.0000 5455.5184 5782.2506 389376.0663 5455.5184 5782.2506 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -196.605 881.319 DUDX -1.28933e+06 -263992 6.05835e+06 PRESSURE: 360 4611.6 228.343 -271.541 228.343 4606.03 376.696 -271.541 376.696 5103.3 GPRESSURE: 360 4736.9 267.681 -224.741 286.009 4811.63 536.949 -286.592 508.466 5382.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 2833.5100 5896.4624 6561.6462 37.0814 -89182.3300 8150.5578 0.0000 0.0000 0.0000 -65703.0722 0.0000 -65703.0722 -65703.0722 0.0000 4773.6442 4976.8784 389376.0663 4773.6442 4976.8784 LINE MINIMIZER BRACKET: DX 5.12e-05 0.0004608 DU -8.00821 889.328 DUDX -263992 -44495.3 6.05835e+06 PRESSURE: 361 4625.24 240.142 -269.988 240.142 4636.32 396.682 -269.988 396.682 5117.27 GPRESSURE: 361 4737.49 284.7 -216.852 293.198 4838.99 565.485 -287.248 528.046 5389.99 ENERGY: 361 2829.0880 5893.8099 6561.4343 37.0765 -89186.7499 8165.1271 0.0000 0.0000 0.0000 -65700.2142 0.0000 -65700.2142 -65700.2142 0.0000 4792.9439 4988.8226 389376.0663 4792.9439 4988.8226 LINE MINIMIZER BRACKET: DX 5.12e-05 4.608e-05 DU -8.00821 2.85805 DUDX -263992 -44495.3 173475 PRESSURE: 362 4614.18 230.596 -271.255 230.596 4611.82 380.597 -271.255 380.597 5106 GPRESSURE: 362 4736.75 270.872 -223.349 287.352 4816.52 542.334 -286.759 512.232 5383.44 ENERGY: 362 2832.3283 5895.8707 6561.6018 37.0803 -89183.2448 8153.0669 0.0000 0.0000 0.0000 -65703.2968 0.0000 -65703.2968 -65703.2968 0.0000 4777.3335 4978.9027 389376.0663 4777.3335 4978.9027 LINE MINIMIZER BRACKET: DX 9.62431e-06 3.64557e-05 DU -0.22458 3.08263 DUDX -44495.3 -841.399 173475 LINE MINIMIZER REDUCING GRADIENT FROM 1.89589e+06 TO 1895.89 PRESSURE: 363 4587.65 200.96 -276.279 200.96 4549.63 366.545 -276.279 366.545 5081.6 GPRESSURE: 363 4684.95 217.293 -252.932 251.993 4709.42 493.469 -295.691 482.326 5326.4 ENERGY: 363 2803.6589 5876.4792 6560.5854 37.0266 -89206.4366 8073.8249 0.0000 0.0000 0.0000 -65854.8617 0.0000 -65854.8617 -65854.8617 0.0000 4739.6294 4906.9241 389376.0663 4739.6294 4906.9241 PRESSURE: 364 4578.37 192.538 -273.655 192.538 4519.67 367.546 -273.655 367.546 5067.72 GPRESSURE: 364 4650.4 196.873 -258.076 236.083 4651.61 480.159 -296.526 471.291 5287.11 ENERGY: 364 2786.9488 5858.8019 6559.5787 36.9753 -89231.0450 8026.0329 0.0000 0.0000 0.0000 -65962.7073 0.0000 -65962.7073 -65962.7073 0.0000 4721.9221 4863.0438 389376.0663 4721.9221 4863.0438 PRESSURE: 365 4584.97 204.086 -254.496 204.086 4506.11 397.739 -254.496 397.739 5063.24 GPRESSURE: 365 4615.27 191.094 -238.242 237.316 4598.18 502.331 -280.922 480.99 5246.58 ENERGY: 365 2786.8685 5829.3382 6557.5940 36.8802 -89282.8771 7984.7129 0.0000 0.0000 0.0000 -66087.4833 0.0000 -66087.4833 -66087.4833 0.0000 4718.1065 4820.0103 389376.0663 4718.1065 4820.0103 PRESSURE: 366 4843.11 477.015 -89.9121 477.015 4790.35 629.139 -89.9121 629.139 5192.02 GPRESSURE: 366 4923.4 415.578 113.475 614.809 4814.74 950.998 -72.8624 666.472 5433.49 ENERGY: 366 2902.1865 5799.2399 6553.7343 36.7195 -89390.3614 8265.0702 0.0000 0.0000 0.0000 -65833.4111 0.0000 -65833.4111 -65833.4111 0.0000 4941.8261 5057.2099 389376.0663 4941.8261 5057.2099 LINE MINIMIZER BRACKET: DX 0.000317576 0.000635152 DU -124.776 254.072 DUDX -575218 -208624 1.44981e+06 PRESSURE: 367 4596.06 217.25 -243.238 217.25 4514.54 416.297 -243.238 416.297 5068.94 GPRESSURE: 367 4616.72 198.579 -221.503 250.539 4595.51 524.979 -269.287 492.886 5245.34 ENERGY: 367 2796.3313 5821.2716 6556.9224 36.8499 -89301.2094 7987.2724 0.0000 0.0000 0.0000 -66102.5619 0.0000 -66102.5619 -66102.5619 0.0000 4726.5158 4819.1879 389376.0663 4726.5158 4819.1879 LINE MINIMIZER BRACKET: DX 0.000108855 0.000526296 DU -15.0786 269.151 DUDX -208624 -64914.8 1.44981e+06 PRESSURE: 368 4603.88 226.055 -236.567 226.055 4521.79 427.126 -236.567 427.126 5073.38 GPRESSURE: 368 4621.18 204.551 -210.614 260.525 4597.69 539.846 -261.984 500.481 5247.79 ENERGY: 368 2802.5339 5817.7769 6556.5992 36.8357 -89310.0985 7992.4312 0.0000 0.0000 0.0000 -66103.9217 0.0000 -66103.9217 -66103.9217 0.0000 4733.0184 4822.2202 389376.0663 4733.0184 4822.2202 LINE MINIMIZER BRACKET: DX 5.26296e-05 0.000473667 DU -1.3598 270.511 DUDX -64914.8 13293.1 1.44981e+06 PRESSURE: 369 4602.42 224.42 -237.769 224.42 4520.4 425.189 -237.769 425.189 5072.55 GPRESSURE: 369 4620.23 203.404 -212.62 258.626 4597.14 537.108 -263.318 499.096 5247.22 ENERGY: 369 2801.4071 5818.3514 6556.6540 36.8381 -89308.5841 7991.3524 0.0000 0.0000 0.0000 -66103.9811 0.0000 -66103.9811 -66103.9811 0.0000 4731.7900 4821.5305 389376.0663 4731.7900 4821.5305 LINE MINIMIZER BRACKET: DX 4.36901e-05 8.93948e-06 DU -1.41921 0.0594041 DUDX -64914.8 -491.16 13293.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.66722e+06 TO 1667.22 PRESSURE: 370 4522.87 221.011 -250.104 221.011 4427.52 409.488 -250.104 409.488 4992.48 GPRESSURE: 370 4534.43 196.596 -243.395 231.287 4504.73 491.937 -285.433 479.18 5157.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 2788.8363 5797.7450 6554.6499 36.6703 -89375.3450 7901.2779 0.0000 0.0000 0.0000 -66296.1656 0.0000 -66296.1656 -66296.1656 0.0000 4647.6250 4732.1741 389376.0663 4647.6250 4732.1741 PRESSURE: 371 4484.82 239.866 -272.125 239.866 4378.79 408.698 -272.125 408.698 4918.21 GPRESSURE: 371 4516.55 214.054 -288.406 233.029 4466.77 474.638 -317.958 476.639 5093.06 ENERGY: 371 2792.5051 5783.0828 6552.7326 36.5117 -89440.8124 7864.5387 0.0000 0.0000 0.0000 -66411.4414 0.0000 -66411.4414 -66411.4414 0.0000 4593.9385 4692.1238 389376.0663 4593.9385 4692.1238 PRESSURE: 372 4441.44 328.818 -290.835 328.818 4436.87 413.845 -290.835 413.845 4732.05 GPRESSURE: 372 4521.82 296.345 -317.758 294.472 4591.85 465.22 -323.221 505.942 4942.75 ENERGY: 372 2852.4824 5773.3180 6549.1616 36.2210 -89560.6874 7894.0845 0.0000 0.0000 0.0000 -66455.4199 0.0000 -66455.4199 -66455.4199 0.0000 4536.7868 4685.4728 389376.0663 4536.7868 4685.4728 PRESSURE: 373 10150.3 19004.8 13381.9 19004.8 61011.8 41862.6 13381.9 41862.6 34774.6 GPRESSURE: 373 10101.7 31480 18639.8 18121.4 99199.6 57702.2 12777.7 69714.5 46752.2 ENERGY: 373 3240.1838 5831.3494 6542.9214 35.7423 -89820.3609 51309.2497 0.0000 0.0000 0.0000 -22860.9143 0.0000 -22860.9143 -22860.9143 0.0000 35312.2357 52017.8443 389376.0663 35312.2357 52017.8443 LINE MINIMIZER BRACKET: DX 0.000452073 0.000904146 DU -43.9784 43594.5 DUDX -343640 123017 1.63512e+08 PRESSURE: 374 4467.14 298.922 -290.73 298.922 4398.48 414.158 -290.73 414.158 4786.05 GPRESSURE: 374 4542.55 269.868 -328.95 271.604 4523.77 466.11 -331.131 492.697 4982.8 ENERGY: 374 2828.1925 5773.3278 6550.1238 36.2987 -89528.7494 7878.2736 0.0000 0.0000 0.0000 -66462.5330 0.0000 -66462.5330 -66462.5330 0.0000 4550.5593 4683.0416 389376.0663 4550.5593 4683.0416 LINE MINIMIZER BRACKET: DX 0.000325852 0.000126221 DU -51.0916 7.11318 DUDX -343640 -3264.91 123017 PRESSURE: 375 4465.26 301.78 -290.757 301.78 4401.57 414.166 -290.757 414.166 4780.53 GPRESSURE: 375 4541.49 272.375 -328.392 273.735 4529.19 465.839 -330.351 493.699 4978.3 ENERGY: 375 2830.3458 5773.2312 6550.0263 36.2908 -89531.9740 7879.5885 0.0000 0.0000 0.0000 -66462.4915 0.0000 -66462.4915 -66462.4915 0.0000 4549.1174 4682.9952 389376.0663 4549.1174 4682.9952 LINE MINIMIZER BRACKET: DX 0.000325852 1.26221e-05 DU -51.0916 0.0415873 DUDX -343640 -3264.91 7646.76 PRESSURE: 376 4466.69 299.634 -290.74 299.634 4399.24 414.169 -290.74 414.169 4784.68 GPRESSURE: 376 4542.31 270.493 -328.827 272.134 4525.09 466.048 -330.942 492.95 4981.68 ENERGY: 376 2828.7228 5773.3017 6550.0995 36.2967 -89529.5507 7878.5966 0.0000 0.0000 0.0000 -66462.5334 0.0000 -66462.5334 -66462.5334 0.0000 4550.2019 4683.0292 389376.0663 4550.2019 4683.0292 LINE MINIMIZER BRACKET: DX 3.14114e-06 9.48094e-06 DU -0.000350849 0.0419381 DUDX -3264.91 -565.74 7646.76 LINE MINIMIZER REDUCING GRADIENT FROM 2.49628e+06 TO 2496.28 PRESSURE: 377 4160.04 339.168 -175.558 339.168 4548.51 682.335 -175.558 682.335 4747.94 GPRESSURE: 377 4248.45 459.232 -98.8188 297.505 5316.66 999.015 -215.942 1175.93 5178.71 ENERGY: 377 2841.1926 5754.7111 6545.4636 35.9590 -89675.9122 7937.2356 0.0000 0.0000 0.0000 -66561.3503 0.0000 -66561.3503 -66561.3503 0.0000 4485.4940 4914.6055 389376.0663 4485.4940 4914.6055 PRESSURE: 378 12984.2 28218.4 20112.3 28218.4 90583.1 63213.5 20112.3 63213.5 49895.7 GPRESSURE: 378 12904.6 40525.5 25225.9 27357 128714 78984.9 19477.1 90819.6 61646.2 ENERGY: 378 2912.0689 5751.6174 6541.0778 35.6594 -89867.4961 73427.5108 0.0000 0.0000 0.0000 -1199.5617 0.0000 -1199.5617 -1199.5617 0.0000 51154.3217 67754.9422 389376.0663 51154.3217 67754.9422 LINE MINIMIZER BRACKET: DX 0.000297847 0.000297847 DU -98.8169 65361.8 DUDX -2.49628e+06 3.77972e+06 2.91342e+08 PRESSURE: 379 4271.35 263.917 -261.162 263.917 4274.96 418.053 -261.162 418.053 4670.14 GPRESSURE: 379 4335 241.036 -247.617 233.97 4489.01 509.401 -293.242 545.745 4913.98 ENERGY: 379 2829.2121 5761.2048 6547.5612 36.1094 -89605.0845 7752.6397 0.0000 0.0000 0.0000 -66678.3574 0.0000 -66678.3574 -66678.3574 0.0000 4405.4833 4579.3291 389376.0663 4405.4833 4579.3291 LINE MINIMIZER BRACKET: DX 0.00016094 0.000136906 DU -215.824 117.007 DUDX -2.49628e+06 -711724 3.77972e+06 PRESSURE: 380 4240.69 265.728 -251.585 265.728 4280.21 440.024 -251.585 440.024 4661.94 GPRESSURE: 380 4308.5 253.712 -230.905 234.807 4543.13 551.143 -284.382 597.839 4925.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 2830.9376 5759.4311 6547.0798 36.0745 -89620.5568 7752.9740 0.0000 0.0000 0.0000 -66694.0598 0.0000 -66694.0598 -66694.0598 0.0000 4394.2803 4592.5219 389376.0663 4394.2803 4592.5219 LINE MINIMIZER BRACKET: DX 3.11034e-05 0.000105803 DU -15.7024 132.71 DUDX -711724 -270427 3.77972e+06 PRESSURE: 381 4230.79 267.559 -247.576 267.559 4286.52 450.522 -247.576 450.522 4661.16 GPRESSURE: 381 4300.29 260.777 -224.139 236.184 4571.57 570.573 -280.717 622.313 4933.61 ENERGY: 381 2831.6538 5758.8683 6546.9167 36.0627 -89625.8990 7756.4549 0.0000 0.0000 0.0000 -66695.9425 0.0000 -66695.9425 -66695.9425 0.0000 4392.8212 4601.8236 389376.0663 4392.8212 4601.8236 LINE MINIMIZER BRACKET: DX 1.05803e-05 9.52224e-05 DU -1.88274 134.592 DUDX -270427 -79466.6 3.77972e+06 PRESSURE: 382 4222.14 269.854 -243.569 269.854 4294.65 461.575 -243.569 461.575 4661.55 GPRESSURE: 382 4293.29 268.647 -217.406 238 4602.7 590.924 -277.071 648.066 4942.52 ENERGY: 382 2832.3554 5758.3792 6546.7702 36.0522 -89630.7324 7761.3874 0.0000 0.0000 0.0000 -66695.7880 0.0000 -66695.7880 -66695.7880 0.0000 4392.7811 4612.8377 389376.0663 4392.7811 4612.8377 LINE MINIMIZER BRACKET: DX 1.05803e-05 9.52224e-06 DU -1.88274 0.154488 DUDX -270427 -79466.6 115614 PRESSURE: 383 4227.16 268.429 -245.96 268.429 4289.59 454.914 -245.96 454.914 4661.19 GPRESSURE: 383 4297.34 263.854 -221.423 236.862 4583.8 578.669 -279.245 632.545 4937.07 ENERGY: 383 2831.9385 5758.6632 6546.8559 36.0583 -89627.9031 7758.2829 0.0000 0.0000 0.0000 -66696.1043 0.0000 -66696.1043 -66696.1043 0.0000 4392.6480 4606.0709 389376.0663 4392.6480 4606.0709 LINE MINIMIZER BRACKET: DX 3.95389e-06 5.56835e-06 DU -0.161785 0.316273 DUDX -79466.6 -1346.43 115614 LINE MINIMIZER REDUCING GRADIENT FROM 3.63626e+06 TO 3636.26 PRESSURE: 384 4079.61 307.063 -169.094 307.063 4432.78 644.98 -169.094 644.98 4674.04 GPRESSURE: 384 4183.56 409.852 -107.527 270.549 5112.64 923.085 -210.204 1073.5 5086.78 ENERGY: 384 2825.7710 5743.9409 6543.8863 35.8631 -89713.6035 7843.3743 0.0000 0.0000 0.0000 -66720.7679 0.0000 -66720.7679 -66720.7679 0.0000 4395.4753 4794.3268 389376.0663 4395.4753 4794.3268 PRESSURE: 385 4020.39 552.884 35.8749 552.884 5319.59 1333.22 35.8749 1333.22 5046.8 GPRESSURE: 385 4166.01 1101.82 267.031 486.253 7496.14 2220.61 -29.5331 2799.71 5923.92 ENERGY: 385 2836.3852 5732.6113 6540.9860 35.6799 -89808.7506 8494.1719 0.0000 0.0000 0.0000 -66168.9164 0.0000 -66168.9164 -66168.9164 0.0000 4795.5933 5862.0218 389376.0663 4795.5933 5862.0218 LINE MINIMIZER BRACKET: DX 0.000110519 0.000110519 DU -24.6636 551.851 DUDX -3.63626e+06 1.43602e+06 1.04651e+07 PRESSURE: 386 4136.69 277.017 -209.028 277.017 4321.21 532.473 -209.028 532.473 4646.8 GPRESSURE: 386 4223.79 315.596 -168.875 244.185 4773.46 719.542 -245.915 810.405 4982.73 ENERGY: 386 2826.4372 5749.8953 6545.1628 35.9461 -89675.4621 7768.9241 0.0000 0.0000 0.0000 -66749.0967 0.0000 -66749.0967 -66749.0967 0.0000 4368.2317 4659.9915 389376.0663 4368.2317 4659.9915 LINE MINIMIZER BRACKET: DX 6.26918e-05 4.78269e-05 DU -52.9924 28.3288 DUDX -3.63626e+06 -135139 1.43602e+06 PRESSURE: 387 4130.5 278.951 -205.624 278.951 4328.29 541.179 -205.624 541.179 4647.69 GPRESSURE: 387 4219.19 322.381 -163.9 245.879 4797.95 735.189 -242.86 830.44 4989.75 ENERGY: 387 2826.2314 5749.2713 6545.0345 35.9377 -89679.1868 7773.2894 0.0000 0.0000 0.0000 -66749.4226 0.0000 -66749.4226 -66749.4226 0.0000 4368.8288 4668.9595 389376.0663 4368.8288 4668.9595 LINE MINIMIZER BRACKET: DX 4.78269e-06 4.30442e-05 DU -0.325851 28.6547 DUDX -135139 -6836.87 1.43602e+06 PRESSURE: 388 4124.99 280.861 -202.462 280.861 4335.34 549.433 -202.462 549.433 4648.78 GPRESSURE: 388 4215.12 328.909 -159.24 247.55 4821.54 750.037 -240.024 849.492 4996.59 ENERGY: 388 2826.0724 5748.7151 6544.9192 35.9301 -89682.5782 7777.7352 0.0000 0.0000 0.0000 -66749.2062 0.0000 -66749.2062 -66749.2062 0.0000 4369.7029 4677.7479 389376.0663 4369.7029 4677.7479 LINE MINIMIZER BRACKET: DX 4.78269e-06 4.30442e-06 DU -0.325851 0.216366 DUDX -135139 -6836.87 113229 PRESSURE: 389 4129.95 279.138 -205.311 279.138 4328.97 541.985 -205.311 541.985 4647.79 GPRESSURE: 389 4218.78 323.019 -163.441 246.043 4800.24 736.64 -242.579 832.301 4990.41 ENERGY: 389 2826.2143 5749.2154 6545.0230 35.9369 -89679.5225 7773.7116 0.0000 0.0000 0.0000 -66749.4212 0.0000 -66749.4212 -66749.4212 0.0000 4368.9037 4669.8097 389376.0663 4368.9037 4669.8097 LINE MINIMIZER BRACKET: DX 4.78269e-06 4.30442e-07 DU -0.325851 0.00134213 DUDX -135139 -6836.87 4973.37 LINE MINIMIZER REDUCING GRADIENT FROM 1.04694e+07 TO 10469.4 PRESSURE: 390 4011.71 234.929 -199.747 234.929 4163.23 486.375 -199.747 486.375 4533.17 GPRESSURE: 390 4131.78 251.493 -180.151 207.833 4522.42 630.214 -234.936 687.937 4858.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 2816.3932 5735.0863 6542.6121 35.7878 -89740.9192 7648.3696 0.0000 0.0000 0.0000 -66962.6702 0.0000 -66962.6702 -66962.6702 0.0000 4236.0385 4504.2147 389376.0663 4236.0385 4504.2147 PRESSURE: 391 3917.26 199.186 -195.542 199.186 4064.92 470.049 -195.542 470.049 4461.67 GPRESSURE: 391 4077.44 198.378 -196.234 178.777 4364.58 582.546 -223.282 612.48 4781.34 ENERGY: 391 2817.8374 5722.7771 6540.2399 35.6456 -89808.1109 7592.2421 0.0000 0.0000 0.0000 -67099.3687 0.0000 -67099.3687 -67099.3687 0.0000 4147.9507 4407.7834 389376.0663 4147.9507 4407.7834 PRESSURE: 392 3870.45 127.738 -173.253 127.738 3979.23 622.054 -173.253 622.054 4658.51 GPRESSURE: 392 4174.36 106.338 -200.981 137.996 4246.94 690.556 -87.8923 684.989 4963.07 ENERGY: 392 2854.8986 5703.6670 6535.6111 35.3817 -89968.3119 7776.0466 0.0000 0.0000 0.0000 -67062.7069 0.0000 -67062.7069 -67062.7069 0.0000 4169.3977 4461.4539 389376.0663 4169.3977 4461.4539 LINE MINIMIZER BRACKET: DX 5.39541e-05 0.000107908 DU -136.698 36.6618 DUDX -3.22844e+06 -1.82018e+06 3.68533e+06 PRESSURE: 393 3862.3 172.613 -191.956 172.613 4014.99 496.794 -191.956 496.794 4463.69 GPRESSURE: 393 4066.6 161.839 -206.502 160.677 4290.98 590.879 -200.687 602.181 4781.08 ENERGY: 393 2827.8838 5713.8272 6538.2708 35.5311 -89871.4892 7605.8231 0.0000 0.0000 0.0000 -67150.1532 0.0000 -67150.1532 -67150.1532 0.0000 4113.6607 4379.5540 389376.0663 4113.6607 4379.5540 LINE MINIMIZER BRACKET: DX 4.54673e-05 6.24409e-05 DU -50.7845 87.4464 DUDX -1.82018e+06 -316925 3.68533e+06 PRESSURE: 394 3857.3 169.066 -191.293 169.066 4009.69 504.299 -191.293 504.299 4471.05 GPRESSURE: 394 4068.89 157.158 -207.396 158.613 4283.77 596.068 -195.562 605.145 4788.04 ENERGY: 394 2829.8965 5712.7001 6538.0025 35.5158 -89880.7978 7613.3375 0.0000 0.0000 0.0000 -67151.3455 0.0000 -67151.3455 -67151.3455 0.0000 4112.6817 4380.2321 389376.0663 4112.6817 4380.2321 LINE MINIMIZER BRACKET: DX 6.24409e-06 5.61968e-05 DU -1.19228 88.6386 DUDX -316925 -50402 3.68533e+06 PRESSURE: 395 3853.61 165.833 -190.636 165.833 4005.23 511.964 -190.636 511.964 4479.58 GPRESSURE: 395 4072.09 152.94 -208.07 156.804 4277.83 601.658 -190.307 608.805 4796.14 ENERGY: 395 2831.8388 5711.7068 6537.7615 35.5020 -89889.2413 7621.5285 0.0000 0.0000 0.0000 -67150.9037 0.0000 -67150.9037 -67150.9037 0.0000 4112.8045 4382.0217 389376.0663 4112.8045 4382.0217 LINE MINIMIZER BRACKET: DX 6.24409e-06 5.61968e-06 DU -1.19228 0.441801 DUDX -316925 -50402 208014 PRESSURE: 396 3856.52 168.426 -191.171 168.426 4008.79 505.728 -191.171 505.728 4472.58 GPRESSURE: 396 4069.43 156.323 -207.537 158.245 4282.57 597.091 -194.588 605.786 4789.49 ENERGY: 396 2830.2661 5712.5045 6537.9554 35.5131 -89882.4383 7614.8279 0.0000 0.0000 0.0000 -67151.3713 0.0000 -67151.3713 -67151.3713 0.0000 4112.6324 4380.4956 389376.0663 4112.6324 4380.4956 LINE MINIMIZER BRACKET: DX 1.09768e-06 4.522e-06 DU -0.0257646 0.467566 DUDX -50402 -1374.78 208014 LINE MINIMIZER REDUCING GRADIENT FROM 2.05404e+06 TO 2054.04 PRESSURE: 397 3858.68 164.832 -194.557 164.832 3953.6 521.98 -194.557 521.98 4521.05 GPRESSURE: 397 4070.5 151.236 -214.891 157.731 4197.76 602.978 -188.645 604.712 4816.01 ENERGY: 397 2814.7428 5700.9597 6536.6282 35.4361 -89918.7193 7616.5729 0.0000 0.0000 0.0000 -67214.3796 0.0000 -67214.3796 -67214.3796 0.0000 4111.1123 4361.4243 389376.0663 4111.1123 4361.4243 PRESSURE: 398 3883.26 143.92 -208.358 143.92 3920.97 550.195 -208.358 550.195 4595.77 GPRESSURE: 398 4099.49 130.203 -232.19 134.305 4139.47 626.429 -191.914 617.83 4869.88 ENERGY: 398 2802.4262 5689.8978 6535.3128 35.3608 -89956.6461 7653.2579 0.0000 0.0000 0.0000 -67240.3905 0.0000 -67240.3905 -67240.3905 0.0000 4133.3321 4369.6142 389376.0663 4133.3321 4369.6142 PRESSURE: 399 4063.72 3.66984 -286.504 3.66984 3950.76 644.384 -286.504 644.384 4818.36 GPRESSURE: 399 4311.04 -8.06374 -316.475 -32.7476 4127.4 726.16 -237.007 688.225 5042.31 ENERGY: 399 2787.2124 5669.2299 6532.7173 35.2151 -90032.3950 7870.8293 0.0000 0.0000 0.0000 -67137.1911 0.0000 -67137.1911 -67137.1911 0.0000 4277.6148 4493.5851 389376.0663 4277.6148 4493.5851 LINE MINIMIZER BRACKET: DX 0.000103069 0.000206138 DU -26.0109 103.199 DUDX -450001 -35210.7 1.09134e+06 PRESSURE: 400 3892.01 136.743 -212.948 136.743 3917.93 557.557 -212.948 557.557 4613.92 GPRESSURE: 400 4109.96 123.139 -237.492 125.708 4131.66 633.625 -194.161 622.404 4883.86 TIMING: 400 CPU: 70.3043, 0.169101/step Wall: 70.3043, 0.169101/step, 0.169101 hours remaining, 2581.371094 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: 400 2800.3434 5687.7435 6535.0511 35.3460 -89964.3298 7665.7025 0.0000 0.0000 0.0000 -67240.1433 0.0000 -67240.1433 -67240.1433 0.0000 4141.2854 4375.1603 389376.0663 4141.2854 4375.1603 LINE MINIMIZER BRACKET: DX 0.000103069 2.06138e-05 DU -26.0109 0.247229 DUDX -450001 -35210.7 61154.2 PRESSURE: 401 3886.33 141.374 -209.989 141.374 3919.69 552.869 -209.989 552.869 4602.41 GPRESSURE: 401 4103.16 127.695 -234.086 131.269 4136.4 629.01 -192.684 619.455 4874.97 ENERGY: 401 2801.6347 5689.0921 6535.2152 35.3553 -89959.5156 7657.6831 0.0000 0.0000 0.0000 -67240.5354 0.0000 -67240.5354 -67240.5354 0.0000 4136.1415 4371.5114 389376.0663 4136.1415 4371.5114 LINE MINIMIZER BRACKET: DX 7.68819e-06 1.29256e-05 DU -0.144829 0.392059 DUDX -35210.7 206.05 61154.2 LINE MINIMIZER REDUCING GRADIENT FROM 2.58733e+06 TO 2587.33 PRESSURE: 402 3871.18 132.846 -200.922 132.846 3879.03 518.08 -200.922 518.08 4539.91 GPRESSURE: 402 4069.12 126.968 -220.017 126.429 4091.69 589.324 -194.073 587.647 4802.44 ENERGY: 402 2791.4378 5678.6372 6533.8668 35.2725 -89995.5677 7604.6384 0.0000 0.0000 0.0000 -67351.7150 0.0000 -67351.7150 -67351.7150 0.0000 4096.7049 4321.0871 389376.0663 4096.7049 4321.0871 PRESSURE: 403 3860.62 121.319 -178.607 121.319 3845.54 478.652 -178.607 478.652 4486.85 GPRESSURE: 403 4040.95 122.36 -193.681 121.099 4056.46 546.395 -180.023 550.956 4742.22 ENERGY: 403 2784.3658 5668.9987 6532.5347 35.1918 -90030.6765 7563.2522 0.0000 0.0000 0.0000 -67446.3335 0.0000 -67446.3335 -67446.3335 0.0000 4064.3374 4279.8800 389376.0663 4064.3374 4279.8800 PRESSURE: 404 3906.42 51.4202 -64.0411 51.4202 3826.69 368.463 -64.0411 368.463 4450.16 GPRESSURE: 404 4057.06 62.7359 -78.7129 65.078 4040.15 436.531 -79.6848 443.03 4693.87 ENERGY: 404 2779.6289 5652.1423 6529.9182 35.0366 -90098.0841 7571.4159 0.0000 0.0000 0.0000 -67529.9422 0.0000 -67529.9422 -67529.9422 0.0000 4061.0906 4263.6927 389376.0663 4061.0906 4263.6927 PRESSURE: 405 7028.77 -2328.01 1889.78 -2328.01 5475.43 -1079.48 1889.78 -1079.48 5437.89 GPRESSURE: 405 7013.91 -2421.02 1485.07 -2194.91 5796.55 -727.983 1770.34 -1076.99 5437.74 ENERGY: 405 2808.1413 5627.8755 6524.8663 34.7533 -90215.3046 10296.6349 0.0000 0.0000 0.0000 -64923.0333 0.0000 -64923.0333 -64923.0333 0.0000 5980.6950 6082.7311 389376.0663 5980.6950 6082.7311 LINE MINIMIZER BRACKET: DX 0.000135881 0.000271763 DU -83.6087 2606.91 DUDX -1.22331e+06 289344 3.40818e+07 PRESSURE: 406 3886.64 71.254 -92.4386 71.254 3822.44 391.541 -92.4386 391.541 4446.49 GPRESSURE: 406 4041.61 81.426 -105.894 82.6766 4034.88 458.636 -105.731 466.223 4692.56 ENERGY: 406 2779.5414 5654.6231 6530.3324 35.0608 -90087.6166 7556.0991 0.0000 0.0000 0.0000 -67531.9597 0.0000 -67531.9597 -67531.9597 0.0000 4051.8552 4256.3517 389376.0663 4051.8552 4256.3517 LINE MINIMIZER BRACKET: DX 0.000114151 2.17302e-05 DU -85.6262 2.01751 DUDX -1.22331e+06 -93329.3 289344 PRESSURE: 407 3890.93 66.7692 -85.8268 66.7692 3823.15 386.064 -85.8268 386.064 4446.98 GPRESSURE: 407 4044.81 77.255 -99.5164 78.7474 4035.82 453.358 -99.6959 460.74 4692.5 ENERGY: 407 2779.5330 5653.9936 6530.2285 35.0547 -90090.2337 7559.2212 0.0000 0.0000 0.0000 -67532.2027 0.0000 -67532.2027 -67532.2027 0.0000 4053.6834 4257.7086 389376.0663 4053.6834 4257.7086 LINE MINIMIZER BRACKET: DX 5.44672e-06 1.62834e-05 DU -0.24292 2.26042 DUDX -93329.3 -4870.05 289344 PRESSURE: 408 3892.29 65.3585 -83.7875 65.3585 3823.41 384.393 -83.7875 384.393 4447.18 GPRESSURE: 408 4045.85 75.9349 -97.5558 77.5045 4036.15 451.753 -97.831 459.064 4692.54 ENERGY: 408 2779.5345 5653.8064 6530.1974 35.0529 -90091.0114 7560.2430 0.0000 0.0000 0.0000 -67532.1772 0.0000 -67532.1772 -67532.1772 0.0000 4054.2965 4258.1811 389376.0663 4054.2965 4258.1811 LINE MINIMIZER BRACKET: DX 5.44672e-06 1.62834e-06 DU -0.24292 0.0254535 DUDX -93329.3 -4870.05 22509 PRESSURE: 409 3891.08 66.6043 -85.5837 66.6043 3823.18 385.868 -85.5837 385.868 4447 GPRESSURE: 409 4044.93 77.1008 -99.2823 78.6022 4035.86 453.169 -99.4735 460.543 4692.51 ENERGY: 409 2779.5331 5653.9714 6530.2248 35.0545 -90090.3257 7559.3404 0.0000 0.0000 0.0000 -67532.2016 0.0000 -67532.2016 -67532.2016 0.0000 4053.7551 4257.7635 389376.0663 4053.7551 4257.7635 LINE MINIMIZER BRACKET: DX 5.44672e-06 1.93402e-07 DU -0.24292 0.00109505 DUDX -93329.3 -4870.05 -1640.85 PRESSURE: 410 3890.93 66.7692 -85.8268 66.7692 3823.15 386.064 -85.8268 386.064 4446.98 GPRESSURE: 410 4044.81 77.255 -99.5164 78.7474 4035.82 453.358 -99.6959 460.74 4692.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 2779.5330 5653.9936 6530.2285 35.0547 -90090.2337 7559.2212 0.0000 0.0000 0.0000 -67532.2027 0.0000 -67532.2027 -67532.2027 0.0000 4053.6834 4257.7086 389376.0663 4053.6834 4257.7086 LINE MINIMIZER REDUCING GRADIENT FROM 2.09451e+06 TO 2094.51 PRESSURE: 411 3883.32 43.678 -22.6343 43.678 3776.6 319.863 -22.6343 319.863 4384.61 GPRESSURE: 411 3998.77 52.3991 -44.9592 62.4118 3967.68 383.12 -48.1355 382.671 4603.16 ENERGY: 411 2753.0943 5636.3806 6527.6943 34.8871 -90146.1811 7503.1273 0.0000 0.0000 0.0000 -67690.9974 0.0000 -67690.9974 -67690.9974 0.0000 4014.8420 4189.8671 389376.0663 4014.8420 4189.8671 PRESSURE: 412 3901.16 -2.385 28.1832 -2.385 3758.42 270.624 28.1832 270.624 4335.93 GPRESSURE: 412 3984.92 4.75713 -5.71084 22.5203 3931.25 334.449 -8.85284 322.391 4531.98 ENERGY: 412 2735.4688 5621.1243 6525.2099 34.7269 -90202.0651 7485.1229 0.0000 0.0000 0.0000 -67800.4123 0.0000 -67800.4123 -67800.4123 0.0000 3998.5020 4149.3854 389376.0663 3998.5020 4149.3854 PRESSURE: 413 3990.12 -127.828 90.2709 -127.828 3788.5 216.062 90.2709 216.062 4223.13 GPRESSURE: 413 4027.86 -123.079 32.7546 -86.9397 3936.53 283.347 33.7994 250.19 4392.84 ENERGY: 413 2726.4092 5597.4080 6520.3824 34.4292 -90314.8584 7517.8783 0.0000 0.0000 0.0000 -67918.3513 0.0000 -67918.3513 -67918.3513 0.0000 4000.5833 4119.0780 389376.0663 4000.5833 4119.0780 PRESSURE: 414 4277.56 -6.90104 76.6898 -6.90104 3916.23 307.213 76.6898 307.213 4035.38 GPRESSURE: 414 4320.65 -17.4365 55.2351 117.377 4044.56 330.65 -86.8246 304.917 4319.45 ENERGY: 414 2810.9358 5575.6307 6511.2659 33.9305 -90557.0556 7764.6691 0.0000 0.0000 0.0000 -67860.6237 0.0000 -67860.6237 -67860.6237 0.0000 4076.3922 4228.2195 389376.0663 4076.3922 4228.2195 LINE MINIMIZER BRACKET: DX 0.00026503 0.00053006 DU -117.939 57.7276 DUDX -671802 -266407 1.01534e+06 PRESSURE: 415 4062.55 -184.238 91.2568 -184.238 3839.43 224.858 91.2568 224.858 4122.94 GPRESSURE: 415 4083.38 -180.352 24.7465 -130.03 3978.37 289.702 19.6593 250.183 4296.8 ENERGY: 415 2740.9367 5585.8643 6517.0646 34.2370 -90397.0273 7566.3392 0.0000 0.0000 0.0000 -67952.5854 0.0000 -67952.5854 -67952.5854 0.0000 4008.3086 4119.5181 389376.0663 4008.3086 4119.5181 LINE MINIMIZER BRACKET: DX 0.000188124 0.000341936 DU -34.2341 91.9617 DUDX -266407 -98375.4 1.01534e+06 PRESSURE: 416 4079.92 -185.386 87.0728 -185.386 3851.4 233.259 87.0728 233.259 4099.43 GPRESSURE: 416 4098.97 -181.814 20.5387 -127.384 3988.95 295.973 10.4217 256.679 4278.27 ENERGY: 416 2747.0750 5583.7005 6516.2705 34.1927 -90417.4583 7580.2491 0.0000 0.0000 0.0000 -67955.9705 0.0000 -67955.9705 -67955.9705 0.0000 4010.2500 4122.0640 389376.0663 4010.2500 4122.0640 LINE MINIMIZER BRACKET: DX 4.57885e-05 0.000296147 DU -3.3851 95.3468 DUDX -98375.4 -48403.8 1.01534e+06 PRESSURE: 417 4091.48 -182.645 83.9044 -182.645 3858.67 239.705 83.9044 239.705 4085.18 GPRESSURE: 417 4109.94 -179.367 17.9901 -121.924 3995.43 300.6 3.43991 261.869 4268.28 ENERGY: 417 2751.5833 5582.4338 6515.7597 34.1645 -90430.7815 7590.0291 0.0000 0.0000 0.0000 -67956.8110 0.0000 -67956.8110 -67956.8110 0.0000 4011.7768 4124.5508 389376.0663 4011.7768 4124.5508 LINE MINIMIZER BRACKET: DX 2.96147e-05 0.000266532 DU -0.840486 96.1873 DUDX -48403.8 -9126.95 1.01534e+06 PRESSURE: 418 4102.38 -177.615 80.8915 -177.615 3864.83 246.082 80.8915 246.082 4073.13 GPRESSURE: 418 4120.7 -174.693 16.0174 -114.189 4000.94 305.012 -3.47939 267.063 4260.85 ENERGY: 418 2756.0011 5581.3824 6515.3019 34.1396 -90442.8785 7599.5528 0.0000 0.0000 0.0000 -67956.5008 0.0000 -67956.5008 -67956.5008 0.0000 4013.4483 4127.4981 389376.0663 4013.4483 4127.4981 LINE MINIMIZER BRACKET: DX 2.96147e-05 2.66532e-05 DU -0.840486 0.310232 DUDX -48403.8 -9126.95 32615.2 PRESSURE: 419 4093.81 -181.763 83.236 -181.763 3860.06 241.058 83.236 241.058 4082.45 GPRESSURE: 419 4112.21 -178.555 17.5084 -120.471 3996.67 301.549 1.95459 262.967 4266.5 ENERGY: 419 2752.5249 5582.1955 6515.6590 34.1590 -90433.4402 7592.0568 0.0000 0.0000 0.0000 -67956.8450 0.0000 -67956.8450 -67956.8450 0.0000 4012.1061 4125.1259 389376.0663 4012.1061 4125.1259 LINE MINIMIZER BRACKET: DX 5.85709e-06 2.07961e-05 DU -0.0339682 0.344201 DUDX -9126.95 -529.985 32615.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.66782e+07 TO 16678.2 PRESSURE: 420 9845.08 3947.01 889.911 3947.01 5851.77 687.969 889.911 687.969 4198.17 GPRESSURE: 420 10330.9 3823.26 1121.9 4833.46 5865.75 998.054 426.018 630.355 4640.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 2788.2387 5536.5623 6505.2675 33.4752 -90657.3215 11452.3347 0.0000 0.0000 0.0000 -64341.4432 0.0000 -64341.4432 -64341.4432 0.0000 6631.6719 6945.8084 389376.0663 6631.6719 6945.8084 LINE MINIMIZER BRACKET: DX 0 0.000345616 DU 0 3615.4 DUDX -1.66782e+07 -1.66782e+07 3.26452e+07 PRESSURE: 421 4050.48 375.786 15.1068 375.786 3465.77 388.032 15.1068 388.032 3976.63 GPRESSURE: 421 4293.11 342.325 90.9497 481.545 3594.5 427.308 -58.9953 404.265 4224.67 ENERGY: 421 2757.7126 5565.3319 6512.4196 33.9362 -90515.8944 7396.0210 0.0000 0.0000 0.0000 -68250.4730 0.0000 -68250.4730 -68250.4730 0.0000 3830.9607 4037.4258 389376.0663 3830.9607 4037.4258 LINE MINIMIZER BRACKET: DX 0.000106199 0.000239417 DU -293.628 3909.03 DUDX -1.66782e+07 3.6792e+06 3.26452e+07 PRESSURE: 422 3857.04 285.322 -17.4875 285.322 3475.47 378.137 -17.4875 378.137 3988.76 GPRESSURE: 422 3988.77 273.765 5.08969 349.98 3608.83 403.437 -93.1691 398.192 4218.05 ENERGY: 422 2755.7156 5569.8953 6513.3401 33.9987 -90492.4912 7300.1078 0.0000 0.0000 0.0000 -68319.4337 0.0000 -68319.4337 -68319.4337 0.0000 3773.7570 3938.5504 389376.0663 3773.7570 3938.5504 LINE MINIMIZER BRACKET: DX 7.58822e-05 3.03167e-05 DU -362.589 68.9607 DUDX -1.66782e+07 912848 3.6792e+06 PRESSURE: 423 3828.73 264.908 -22.4988 264.908 3484.3 374.994 -22.4988 374.994 3992.78 GPRESSURE: 423 3941.84 257.031 -9.35706 324.281 3618.05 399.29 -98.5378 395.765 4217.84 ENERGY: 423 2755.2805 5571.0690 6513.5711 34.0144 -90486.5742 7288.9110 0.0000 0.0000 0.0000 -68323.7283 0.0000 -68323.7283 -68323.7283 0.0000 3768.6057 3925.9117 389376.0663 3768.6057 3925.9117 LINE MINIMIZER BRACKET: DX 6.82939e-05 7.58822e-06 DU -366.883 4.29459 DUDX -1.66782e+07 214932 912848 PRESSURE: 424 3810.05 245.746 -25.6052 245.746 3494.82 371.615 -25.6052 371.615 3996.86 GPRESSURE: 424 3908.75 240.685 -20.0604 301.544 3628.76 395.683 -101.916 392.945 4218.24 ENERGY: 424 2754.9109 5572.1361 6513.7791 34.0287 -90481.2737 7283.4440 0.0000 0.0000 0.0000 -68322.9749 0.0000 -68322.9749 -68322.9749 0.0000 3767.2405 3918.5856 389376.0663 3767.2405 3918.5856 LINE MINIMIZER BRACKET: DX 6.82939e-06 7.58822e-06 DU -0.753348 4.29459 DUDX -453308 214932 912848 PRESSURE: 425 3821.84 258.711 -23.6774 258.711 3487.48 373.942 -23.6774 373.942 3994.1 GPRESSURE: 425 3929.96 251.813 -13.1288 316.788 3621.31 398.095 -99.8112 394.907 4217.93 ENERGY: 425 2755.1561 5571.4205 6513.6398 34.0191 -90484.8168 7286.6067 0.0000 0.0000 0.0000 -68323.9747 0.0000 -68323.9747 -68323.9747 0.0000 3767.8058 3923.0668 389376.0663 3767.8058 3923.0668 LINE MINIMIZER BRACKET: DX 4.57283e-06 2.25656e-06 DU -0.999732 0.246383 DUDX -453308 -411.534 214932 LINE MINIMIZER REDUCING GRADIENT FROM 2.80945e+06 TO 2809.45 PRESSURE: 426 3556.68 230.201 -93.1354 230.201 3435.34 371.828 -93.1354 371.828 3915.33 GPRESSURE: 426 3611.54 230.355 -110.279 259.747 3592.56 409.777 -160.978 410.971 4133.71 ENERGY: 426 2715.9605 5558.0827 6512.0706 33.8592 -90515.2690 7113.4879 0.0000 0.0000 0.0000 -68581.8081 0.0000 -68581.8081 -68581.8081 0.0000 3635.7845 3779.2717 389376.0663 3635.7845 3779.2717 PRESSURE: 427 3426.63 211.464 -130.325 211.464 3419.93 374.159 -130.325 374.159 3857.4 GPRESSURE: 427 3483.44 206.487 -152.672 224.393 3613.6 433.13 -186.762 433.908 4083.69 ENERGY: 427 2695.9522 5550.3002 6510.5656 33.7240 -90546.0132 7035.1276 0.0000 0.0000 0.0000 -68720.3437 0.0000 -68720.3437 -68720.3437 0.0000 3567.9874 3726.9096 389376.0663 3567.9874 3726.9096 PRESSURE: 428 3297.14 163.915 -185.316 163.915 3476.17 395.097 -185.316 395.097 3790.23 GPRESSURE: 428 3391.31 129.217 -222.158 157.139 3805.09 514.661 -226.669 514.653 4067.73 ENERGY: 428 2713.3756 5551.6074 6507.7695 33.5349 -90603.5272 7018.2753 0.0000 0.0000 0.0000 -68778.9644 0.0000 -68778.9644 -68778.9644 0.0000 3521.1789 3754.7092 389376.0663 3521.1789 3754.7092 PRESSURE: 429 3315.02 -159.938 -390.558 -159.938 3962.34 520.055 -390.558 520.055 3892.19 GPRESSURE: 429 3568.81 -448.821 -568.509 -145.923 4924.47 749.36 -419.484 899.816 4402.97 ENERGY: 429 2977.2201 5621.0009 6503.8661 33.5126 -90701.1322 7464.7079 0.0000 0.0000 0.0000 -68100.8245 0.0000 -68100.8245 -68100.8245 0.0000 3723.1828 4298.7525 389376.0663 3723.1828 4298.7525 LINE MINIMIZER BRACKET: DX 0.000310714 0.000621429 DU -58.6207 678.14 DUDX -622765 225398 1.93765e+06 PRESSURE: 430 3322.61 180.369 -169.788 180.369 3449.92 386.878 -169.788 386.878 3802.02 GPRESSURE: 430 3403.95 156.866 -200.103 177.68 3731.97 487.555 -213.997 487.002 4060.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 2701.0524 5549.0154 6508.4993 33.5751 -90588.7957 7008.0596 0.0000 0.0000 0.0000 -68788.5939 0.0000 -68788.5939 -68788.5939 0.0000 3524.8518 3732.0958 389376.0663 3524.8518 3732.0958 LINE MINIMIZER BRACKET: DX 0.000226145 8.45698e-05 DU -68.2502 9.62948 DUDX -622765 2682 225398 LINE MINIMIZER REDUCING GRADIENT FROM 3.26699e+06 TO 3266.99 PRESSURE: 431 3245.86 187.608 -193.956 187.608 3267.3 316.029 -193.956 316.029 3729.68 GPRESSURE: 431 3362.79 188.141 -232.092 177.995 3422.8 356.814 -234.627 357.845 3986.34 ENERGY: 431 2717.0930 5540.1447 6505.7394 33.3575 -90635.7778 6900.7275 0.0000 0.0000 0.0000 -68938.7157 0.0000 -68938.7157 -68938.7157 0.0000 3414.2821 3590.6403 389376.0663 3414.2821 3590.6403 PRESSURE: 432 3190.96 186.574 -230.15 186.574 3203.8 259.92 -230.15 259.92 3722.74 GPRESSURE: 432 3364.86 213.056 -303.2 187.261 3360.43 251.71 -283.637 278.537 4016.87 ENERGY: 432 2765.9528 5540.4662 6503.1867 33.1569 -90681.1284 6901.2175 0.0000 0.0000 0.0000 -68937.1484 0.0000 -68937.1484 -68937.1484 0.0000 3372.4965 3580.7174 389376.0663 3372.4965 3580.7174 LINE MINIMIZER BRACKET: DX 0.000193974 0.000193974 DU -150.122 1.56731 DUDX -3.26699e+06 -344902 352949 PRESSURE: 433 3215.94 187.069 -210.055 187.069 3225.98 291.164 -210.055 291.164 3717 GPRESSURE: 433 3357.74 199.613 -262.415 178.874 3372.44 312.294 -254.415 319.984 3988.99 ENERGY: 433 2736.8468 5539.1618 6504.4648 33.2576 -90657.2059 6888.7695 0.0000 0.0000 0.0000 -68954.7054 0.0000 -68954.7054 -68954.7054 0.0000 3386.3057 3573.0549 389376.0663 3386.3057 3573.0549 LINE MINIMIZER BRACKET: DX 9.47668e-05 9.9207e-05 DU -15.9898 17.5571 DUDX -344902 1601.62 352949 LINE MINIMIZER REDUCING GRADIENT FROM 1.4596e+06 TO 1459.6 PRESSURE: 434 3205.23 191.684 -212.784 191.684 3191.02 288.262 -212.784 288.262 3703.66 GPRESSURE: 434 3338.76 208.814 -269.805 187.134 3327.13 297.174 -257.948 315.109 3959.98 ENERGY: 434 2718.7200 5523.9595 6503.2289 33.1230 -90685.3747 6866.3245 0.0000 0.0000 0.0000 -69040.0189 0.0000 -69040.0189 -69040.0189 0.0000 3366.6388 3541.9553 389376.0663 3366.6388 3541.9553 PRESSURE: 435 3193.7 196.33 -216.457 196.33 3159.16 284.276 -216.457 284.276 3692.89 GPRESSURE: 435 3319.27 215.947 -273.551 196.069 3286.85 281.975 -263.786 309.456 3935.8 ENERGY: 435 2705.1304 5510.4310 6502.0090 33.0019 -90716.0998 6848.5158 0.0000 0.0000 0.0000 -69117.0117 0.0000 -69117.0117 -69117.0117 0.0000 3348.5850 3513.9721 389376.0663 3348.5850 3513.9721 PRESSURE: 436 3169.23 206.034 -228.114 206.034 3104.02 272.072 -228.114 272.072 3676.36 GPRESSURE: 436 3282.84 226.813 -278.007 217.305 3220.27 249.182 -285.449 291.43 3906.34 ENERGY: 436 2691.3464 5488.4833 6499.6194 32.7922 -90781.3808 6825.4587 0.0000 0.0000 0.0000 -69243.6808 0.0000 -69243.6808 -69243.6808 0.0000 3316.5368 3469.8139 389376.0663 3316.5368 3469.8139 PRESSURE: 437 3126.8 227.485 -256.47 227.485 3020.12 246.664 -256.47 246.664 3624.58 GPRESSURE: 437 3241.06 248.191 -295.627 272.573 3133.18 182.684 -336.139 252.022 3865.15 ENERGY: 437 2715.9255 5465.5984 6495.0549 32.4634 -90906.4469 6811.9575 0.0000 0.0000 0.0000 -69385.4471 0.0000 -69385.4471 -69385.4471 0.0000 3257.1692 3413.1334 389376.0663 3257.1692 3413.1334 PRESSURE: 438 3195.7 226.543 -256.809 226.543 2862.68 321.716 -256.809 321.716 3418.26 GPRESSURE: 438 3402.66 249.213 -243.513 351.946 3012.79 262.245 -295.175 325.852 3679.63 ENERGY: 438 2964.7455 5507.4187 6486.8461 32.0006 -91113.8294 6912.7539 0.0000 0.0000 0.0000 -69210.0646 0.0000 -69210.0646 -69210.0646 0.0000 3158.8816 3365.0276 389376.0663 3158.8816 3365.0276 LINE MINIMIZER BRACKET: DX 0.000465914 0.000931827 DU -141.766 175.383 DUDX -461528 -159751 746227 PRESSURE: 439 3114.98 232.475 -261.396 232.475 2980.54 248.983 -261.396 248.983 3582.37 GPRESSURE: 439 3236.96 250.982 -295.513 290.103 3095.45 173.792 -340.402 253.882 3826.73 ENERGY: 439 2749.8589 5464.7274 6493.0605 32.3399 -90957.9059 6811.3026 0.0000 0.0000 0.0000 -69406.6165 0.0000 -69406.6165 -69406.6165 0.0000 3225.9607 3386.3804 389376.0663 3225.9607 3386.3804 LINE MINIMIZER BRACKET: DX 0.000213902 0.000717925 DU -21.1693 196.552 DUDX -159751 -37613.5 746227 PRESSURE: 440 3112.66 232.606 -261.436 232.606 2965.43 252.531 -261.436 252.531 3566.42 GPRESSURE: 440 3237.91 249.87 -293.025 293.356 3080.91 175.706 -338.409 258.074 3811.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 2764.3804 5465.8189 6492.4058 32.3012 -90974.4799 6811.8058 0.0000 0.0000 0.0000 -69407.7677 0.0000 -69407.7677 -69407.7677 0.0000 3214.8356 3376.7431 389376.0663 3214.8356 3376.7431 LINE MINIMIZER BRACKET: DX 7.17925e-05 0.000646133 DU -1.15126 197.703 DUDX -37613.5 6793.79 746227 PRESSURE: 441 3112.93 232.637 -261.479 232.637 2967.72 251.925 -261.479 251.925 3568.81 GPRESSURE: 441 3237.67 250.097 -293.475 292.949 3083.12 175.274 -338.803 257.357 3813.72 ENERGY: 441 2762.1206 5465.6122 6492.5028 32.3069 -90972.0452 6811.6922 0.0000 0.0000 0.0000 -69407.8105 0.0000 -69407.8105 -69407.8105 0.0000 3216.4882 3378.1692 389376.0663 3216.4882 3378.1692 LINE MINIMIZER BRACKET: DX 6.11103e-05 1.06822e-05 DU -1.19404 0.042775 DUDX -37613.5 -21.7455 6793.79 LINE MINIMIZER REDUCING GRADIENT FROM 2.83951e+06 TO 2839.51 PRESSURE: 442 3060.37 175.24 -190.317 175.24 2813.55 357.758 -190.317 357.758 3351.06 GPRESSURE: 442 3128.4 174.37 -171.275 204.331 2896.15 345.079 -204.54 382.178 3546.71 ENERGY: 442 2742.0082 5419.8969 6486.4256 32.0658 -91076.4064 6662.1780 0.0000 0.0000 0.0000 -69733.8319 0.0000 -69733.8319 -69733.8319 0.0000 3074.9924 3190.4181 389376.0663 3074.9924 3190.4181 PRESSURE: 443 3229.24 310.076 -129.54 310.076 3169.61 396.382 -129.54 396.382 3272.08 GPRESSURE: 443 3432.52 348.668 -73.0843 630.839 3327.33 407.297 -91.4373 421.773 3475.96 ENERGY: 443 2753.4464 5393.4524 6480.5423 31.9622 -91184.8479 6945.7473 0.0000 0.0000 0.0000 -69579.6973 0.0000 -69579.6973 -69579.6973 0.0000 3223.6425 3411.9352 389376.0663 3223.6425 3411.9352 LINE MINIMIZER BRACKET: DX 0.000319031 0.000319031 DU -326.021 154.135 DUDX -2.83951e+06 -395825 1.99906e+06 PRESSURE: 444 3072.03 181.538 -182.661 181.538 2826.36 363.836 -182.661 363.836 3325.76 GPRESSURE: 444 3146.25 184.668 -157.607 230.605 2915.89 353.25 -189.862 388.01 3522.47 ENERGY: 444 2741.8006 5412.2907 6485.0825 32.0316 -91100.4178 6676.3833 0.0000 0.0000 0.0000 -69752.8290 0.0000 -69752.8290 -69752.8290 0.0000 3074.7164 3194.8696 389376.0663 3074.7164 3194.8696 LINE MINIMIZER BRACKET: DX 7.18354e-05 0.000247196 DU -18.9971 173.132 DUDX -395825 -122511 1.99906e+06 PRESSURE: 445 3078.5 185.341 -179.636 185.341 2835.85 365.889 -179.636 365.889 3318.03 GPRESSURE: 445 3156.8 190.397 -152.209 244.329 2928.69 356.145 -184.106 389.997 3515.32 ENERGY: 445 2742.0993 5409.8985 6484.6226 32.0214 -91108.7538 6685.5935 0.0000 0.0000 0.0000 -69754.5185 0.0000 -69754.5185 -69754.5185 0.0000 3077.4609 3200.2699 389376.0663 3077.4609 3200.2699 LINE MINIMIZER BRACKET: DX 2.47196e-05 0.000222476 DU -1.68952 174.821 DUDX -122511 -10968.7 1.99906e+06 PRESSURE: 446 3085.67 189.691 -176.642 189.691 2847.24 367.76 -176.642 367.76 3311.46 GPRESSURE: 446 3168.67 196.737 -146.93 259.367 2943.52 358.869 -178.46 391.82 3509.33 ENERGY: 446 2742.5309 5407.8434 6484.2098 32.0128 -91116.2553 6696.1196 0.0000 0.0000 0.0000 -69753.5387 0.0000 -69753.5387 -69753.5387 0.0000 3081.4546 3207.1719 389376.0663 3081.4546 3207.1719 LINE MINIMIZER BRACKET: DX 2.47196e-05 2.22476e-05 DU -1.68952 0.979861 DUDX -122511 -10968.7 99923 PRESSURE: 447 3079.17 185.74 -179.354 185.74 2836.86 366.073 -179.354 366.073 3317.35 GPRESSURE: 447 3157.89 190.985 -151.705 245.717 2930.03 356.41 -183.566 390.176 3514.7 ENERGY: 447 2742.1355 5409.6888 6484.5813 32.0205 -91109.5028 6686.5467 0.0000 0.0000 0.0000 -69754.5300 0.0000 -69754.5300 -69754.5300 0.0000 3077.7940 3200.8714 389376.0663 3077.7940 3200.8714 LINE MINIMIZER BRACKET: DX 2.22476e-06 2.00229e-05 DU -0.0114102 0.991271 DUDX -10968.7 -354.586 99923 LINE MINIMIZER REDUCING GRADIENT FROM 1.67866e+06 TO 1678.66 PRESSURE: 448 3028.71 174.066 -147.104 174.066 2779.04 337.582 -147.104 337.582 3279.5 GPRESSURE: 448 3082.05 167.166 -117.566 200.141 2868.2 328.032 -155.231 366.852 3457.21 ENERGY: 448 2720.6872 5384.0753 6481.7607 32.0233 -91157.1434 6615.5012 0.0000 0.0000 0.0000 -69923.0958 0.0000 -69923.0958 -69923.0958 0.0000 3029.0795 3135.8187 389376.0663 3029.0795 3135.8187 PRESSURE: 449 2994.01 150.062 -116.425 150.062 2762.45 317.151 -116.425 317.151 3250.79 GPRESSURE: 449 3031.58 127.762 -89.8113 154.992 2881.86 321.362 -130 361.217 3413.27 ENERGY: 449 2716.6497 5364.8597 6479.1077 32.0964 -91207.2838 6584.0099 0.0000 0.0000 0.0000 -70030.5605 0.0000 -70030.5605 -70030.5605 0.0000 3002.4157 3108.9024 389376.0663 3002.4157 3108.9024 PRESSURE: 450 3023.49 -85.3151 -84.6765 -85.3151 3285.77 392.375 -84.6765 392.375 3239.66 GPRESSURE: 450 3051.89 -327.664 -167.384 -116.541 4115.64 720.167 -116.787 626.761 3445.69 TIMING: 450 CPU: 78.9461, 0.172836/step Wall: 78.9461, 0.172836/step, 0.170436 hours remaining, 2581.464844 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: 450 2762.1933 5345.9455 6474.2350 32.4900 -91320.5405 6873.0734 0.0000 0.0000 0.0000 -69832.6032 0.0000 -69832.6032 -69832.6032 0.0000 3182.9717 3537.7426 389376.0663 3182.9717 3537.7426 LINE MINIMIZER BRACKET: DX 0.000182066 0.000364131 DU -107.465 197.957 DUDX -767956 -390051 2.51062e+06 PRESSURE: 451 2985.59 132.625 -104.488 132.625 2777.39 313.237 -104.488 313.237 3242.17 GPRESSURE: 451 3018.62 98.8074 -83.0146 131.31 2931.13 333.231 -120.935 369.756 3400.97 ENERGY: 451 2720.1948 5358.7524 6478.0449 32.1498 -91229.2777 6587.9888 0.0000 0.0000 0.0000 -70052.1470 0.0000 -70052.1470 -70052.1470 0.0000 3001.7157 3116.9044 389376.0663 3001.7157 3116.9044 LINE MINIMIZER BRACKET: DX 7.6058e-05 0.000288073 DU -21.5865 219.544 DUDX -390051 -166203 2.51062e+06 PRESSURE: 452 2983.66 124.027 -100.27 124.027 2788.81 313.026 -100.27 313.026 3239.59 GPRESSURE: 452 3015.24 84.1437 -81.8092 120.581 2961.77 341.881 -117.898 375.985 3397.78 ENERGY: 452 2722.3512 5356.7363 6477.6490 32.1738 -91237.7794 6593.4385 0.0000 0.0000 0.0000 -70055.4306 0.0000 -70055.4306 -70055.4306 0.0000 3004.0206 3124.9304 389376.0663 3004.0206 3124.9304 LINE MINIMIZER BRACKET: DX 2.88073e-05 0.000259266 DU -3.28365 222.827 DUDX -166203 -60756 2.51062e+06 PRESSURE: 453 2982.56 115.019 -96.6471 115.019 2802.73 313.623 -96.6471 313.623 3237.56 GPRESSURE: 453 3012.97 68.5177 -81.5688 109.71 2997.06 352.322 -115.387 383.465 3395.7 ENERGY: 453 2724.6764 5355.0614 6477.2956 32.1972 -91245.5597 6600.6903 0.0000 0.0000 0.0000 -70055.6389 0.0000 -70055.6389 -70055.6389 0.0000 3007.6176 3135.2430 389376.0663 3007.6176 3135.2430 LINE MINIMIZER BRACKET: DX 2.59266e-05 0.000233339 DU -0.208267 223.036 DUDX -60756 47842.9 2.51062e+06 PRESSURE: 454 2982.96 119.036 -98.1884 119.036 2796.33 313.255 -98.1884 313.255 3238.42 GPRESSURE: 454 3013.85 75.5209 -81.5752 114.522 2980.98 347.497 -116.447 380.009 3396.51 ENERGY: 454 2723.6363 5355.7622 6477.4465 32.1869 -91242.1954 6597.2894 0.0000 0.0000 0.0000 -70055.8739 0.0000 -70055.8739 -70055.8739 0.0000 3005.9021 3130.4494 389376.0663 3005.9021 3130.4494 LINE MINIMIZER BRACKET: DX 1.4827e-05 1.10996e-05 DU -0.443304 0.235037 DUDX -60756 -439.486 47842.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.11347e+06 TO 2113.47 PRESSURE: 455 2920.76 120.668 -121.93 120.668 2839.8 336.027 -121.93 336.027 3183.71 GPRESSURE: 455 2934.32 48.0275 -129.917 120.42 3113.47 423.061 -142.599 422.649 3330.71 ENERGY: 455 2719.3371 5341.6819 6474.7036 32.3517 -91301.6114 6566.0461 0.0000 0.0000 0.0000 -70167.4911 0.0000 -70167.4911 -70167.4911 0.0000 2981.4202 3126.1661 389376.0663 2981.4202 3126.1661 PRESSURE: 456 2878.36 95.6615 -143.388 95.6615 2950.39 364.345 -143.388 364.345 3139.59 GPRESSURE: 456 2885.82 -28.5614 -178.084 92.1 3392.85 528.325 -164.694 478.499 3287.74 ENERGY: 456 2724.9692 5334.6096 6472.0860 32.6132 -91363.1401 6587.7455 0.0000 0.0000 0.0000 -70211.1166 0.0000 -70211.1166 -70211.1166 0.0000 2989.4445 3188.8041 389376.0663 2989.4445 3188.8041 PRESSURE: 457 2884.49 -95.6818 -162.734 -95.6818 3577.72 419.03 -162.734 419.03 3077.71 GPRESSURE: 457 2912.12 -497.818 -319.36 -128.286 4900.56 962.162 -182.939 584.976 3244.25 ENERGY: 457 2765.3599 5341.9151 6467.2273 33.5041 -91489.4563 6897.0860 0.0000 0.0000 0.0000 -69984.3639 0.0000 -69984.3639 -69984.3639 0.0000 3179.9739 3685.6449 389376.0663 3179.9739 3685.6449 LINE MINIMIZER BRACKET: DX 0.00013333 0.000266659 DU -43.6255 226.753 DUDX -599487 -27422.7 2.00033e+06 PRESSURE: 458 2872.61 86.6174 -147.24 86.6174 2983.79 370.586 -147.24 370.586 3131.93 GPRESSURE: 458 2879.98 -52.4449 -188.86 81.6514 3474.63 555.7 -168.616 490.977 3281.39 ENERGY: 458 2727.2706 5334.0470 6471.5775 32.6786 -91375.6011 6600.0273 0.0000 0.0000 0.0000 -70210.0001 0.0000 -70210.0001 -70210.0001 0.0000 2996.1086 3212.0008 389376.0663 2996.1086 3212.0008 LINE MINIMIZER BRACKET: DX 0.00013333 2.66659e-05 DU -43.6255 1.11644 DUDX -599487 -27422.7 110911 PRESSURE: 459 2877.14 93.9866 -144.161 93.9866 2956.64 365.578 -144.161 365.578 3138.05 GPRESSURE: 459 2884.56 -33.0246 -180.169 90.1682 3408.2 533.547 -165.481 480.953 3286.44 ENERGY: 459 2725.3937 5334.4757 6471.9850 32.6258 -91365.6017 6589.9359 0.0000 0.0000 0.0000 -70211.1857 0.0000 -70211.1857 -70211.1857 0.0000 2990.6091 3193.0652 389376.0663 2990.6091 3193.0652 LINE MINIMIZER BRACKET: DX 5.2767e-06 2.13892e-05 DU -0.0691528 1.1856 DUDX -27422.7 -832.921 110911 LINE MINIMIZER REDUCING GRADIENT FROM 9.50418e+06 TO 9504.18 PRESSURE: 460 2864.37 285.389 -141.156 285.389 2622.85 303.483 -141.156 303.483 3096.01 GPRESSURE: 460 2925.52 261.153 -124.887 336.409 2736.61 331.875 -162.761 329.236 3208.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 2737.4606 5334.3295 6467.4236 33.0390 -91470.6557 6452.9666 0.0000 0.0000 0.0000 -70445.4364 0.0000 -70445.4364 -70445.4364 0.0000 2861.0785 2956.8725 389376.0663 2861.0785 2956.8725 PRESSURE: 461 3103.39 386.394 -99.9651 386.394 2579.57 296.238 -99.9651 296.238 3215.07 GPRESSURE: 461 3361.61 351.677 -46.2129 507.034 2662.46 314.956 -159.095 254.763 3351.12 ENERGY: 461 2771.5373 5353.0074 6463.2821 33.6991 -91581.3185 6663.1070 0.0000 0.0000 0.0000 -70296.6857 0.0000 -70296.6857 -70296.6857 0.0000 2966.0097 3125.0613 389376.0663 2966.0097 3125.0613 LINE MINIMIZER BRACKET: DX 0.000148056 0.000148056 DU -234.251 148.751 DUDX -9.50418e+06 -105016 2.3342e+06 PRESSURE: 462 2874.82 298.68 -140.606 298.68 2614.08 302.766 -140.606 302.766 3099.41 GPRESSURE: 462 2947.7 275.657 -121.996 355.917 2720.29 328.849 -163.932 323.994 3212.33 ENERGY: 462 2739.8724 5335.3619 6466.9889 33.0931 -91481.5873 6460.8301 0.0000 0.0000 0.0000 -70445.4410 0.0000 -70445.4410 -70445.4410 0.0000 2862.7702 2960.1076 389376.0663 2862.7702 2960.1076 LINE MINIMIZER BRACKET: DX 1.48056e-05 0.000133251 DU -0.0046579 148.755 DUDX -105016 105382 2.3342e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.42482e+06 TO 1424.82 PRESSURE: 463 2820.2 245.564 -148.158 245.564 2539.12 301.566 -148.158 301.566 3086.95 GPRESSURE: 463 2863.16 225.093 -132.961 263.168 2655.52 325.772 -175.758 324.881 3200.22 ENERGY: 463 2719.3816 5330.5469 6465.9277 32.5998 -91509.6127 6409.0985 0.0000 0.0000 0.0000 -70552.0583 0.0000 -70552.0583 -70552.0583 0.0000 2815.4220 2906.3005 389376.0663 2815.4220 2906.3005 PRESSURE: 464 2783.54 214.108 -152.24 214.108 2495.71 304.685 -152.24 304.685 3074.31 GPRESSURE: 464 2811.29 194.347 -139.394 211.949 2619.65 328.049 -182.178 329.863 3189.02 ENERGY: 464 2705.9825 5327.8328 6464.9039 32.1521 -91537.4584 6383.0492 0.0000 0.0000 0.0000 -70623.5379 0.0000 -70623.5379 -70623.5379 0.0000 2784.5183 2873.3221 389376.0663 2784.5183 2873.3221 PRESSURE: 465 2749.64 180.855 -151.972 180.855 2453.21 323.205 -151.972 323.205 3051.12 GPRESSURE: 465 2769.09 159.819 -142.184 161.088 2587.74 344.044 -184.293 352.225 3171.78 ENERGY: 465 2701.0717 5328.3750 6462.9615 31.3913 -91592.3736 6378.9300 0.0000 0.0000 0.0000 -70689.6440 0.0000 -70689.6440 -70689.6440 0.0000 2751.3227 2842.8705 389376.0663 2751.3227 2842.8705 PRESSURE: 466 2891.92 125.987 -109.494 125.987 2544.94 450.933 -109.494 450.933 3047.78 GPRESSURE: 466 2937.65 101.84 -103.774 83.2175 2704.68 452.225 -148.136 492.516 3188.77 ENERGY: 466 2783.9376 5351.3434 6459.4753 30.3709 -91700.2310 6603.8807 0.0000 0.0000 0.0000 -70471.2232 0.0000 -70471.2232 -70471.2232 0.0000 2828.2135 2943.6993 389376.0663 2828.2135 2943.6993 LINE MINIMIZER BRACKET: DX 0.00028668 0.00057336 DU -66.1061 218.421 DUDX -400017 -65572.3 1.01451e+06 PRESSURE: 467 2748.77 176.39 -150.582 176.39 2449.69 329.326 -150.582 329.326 3047.35 GPRESSURE: 467 2768.7 155.004 -141.219 154.393 2586.03 349.262 -183.29 359.256 3169.66 ENERGY: 467 2703.6877 5329.3960 6462.5894 31.2601 -91603.2476 6384.8910 0.0000 0.0000 0.0000 -70691.4234 0.0000 -70691.4234 -70691.4234 0.0000 2748.6031 2841.4631 389376.0663 2748.6031 2841.4631 LINE MINIMIZER BRACKET: DX 5.7336e-05 0.000516024 DU -1.77938 220.2 DUDX -65572.3 3720.47 1.01451e+06 PRESSURE: 468 2748.77 176.81 -150.75 176.81 2449.99 328.673 -150.75 328.673 3047.72 GPRESSURE: 468 2768.63 155.459 -141.346 155.027 2586.14 348.707 -183.418 358.508 3169.86 ENERGY: 468 2703.3710 5329.2806 6462.6263 31.2729 -91602.1476 6384.1854 0.0000 0.0000 0.0000 -70691.4113 0.0000 -70691.4113 -70691.4113 0.0000 2748.8248 2841.5431 389376.0663 2748.8248 2841.5431 LINE MINIMIZER BRACKET: DX 5.7336e-06 0.000516024 DU -0.0121679 220.2 DUDX -3370.1 3720.47 1.01451e+06 PRESSURE: 469 2748.76 176.524 -150.635 176.524 2449.78 329.121 -150.635 329.121 3047.45 GPRESSURE: 469 2768.67 155.149 -141.259 154.594 2586.06 349.089 -183.33 359.021 3169.71 ENERGY: 469 2703.5855 5329.3589 6462.6011 31.2642 -91602.9050 6384.6636 0.0000 0.0000 0.0000 -70691.4315 0.0000 -70691.4315 -70691.4315 0.0000 2748.6646 2841.4794 389376.0663 2748.6646 2841.4794 LINE MINIMIZER BRACKET: DX 3.9081e-06 1.82551e-06 DU -0.0202767 0.00810879 DUDX -3370.1 1458.98 3720.47 PRESSURE: 470 2748.77 176.554 -150.648 176.554 2449.81 329.073 -150.648 329.073 3047.48 GPRESSURE: 470 2768.67 155.182 -141.269 154.641 2586.07 349.049 -183.34 358.966 3169.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 2703.5617 5329.3503 6462.6039 31.2652 -91602.8190 6384.6106 0.0000 0.0000 0.0000 -70691.4273 0.0000 -70691.4273 -70691.4273 0.0000 2748.6847 2841.4888 389376.0663 2748.6847 2841.4888 LINE MINIMIZER BRACKET: DX 4.28879e-07 1.82551e-06 DU -0.00420167 0.00810879 DUDX 927.083 1458.98 3720.47 PRESSURE: 471 2748.76 176.524 -150.635 176.524 2449.78 329.121 -150.635 329.121 3047.45 GPRESSURE: 471 2768.67 155.149 -141.259 154.594 2586.06 349.089 -183.33 359.021 3169.71 ENERGY: 471 2703.5855 5329.3589 6462.6011 31.2642 -91602.9050 6384.6636 0.0000 0.0000 0.0000 -70691.4315 0.0000 -70691.4315 -70691.4315 0.0000 2748.6646 2841.4794 389376.0663 2748.6646 2841.4794 LINE MINIMIZER REDUCING GRADIENT FROM 1.15055e+06 TO 1150.55 PRESSURE: 472 2670.15 158.986 -137.017 158.986 2406.72 336.401 -137.017 336.401 2978.26 GPRESSURE: 472 2687.32 135.058 -130.216 133.654 2544 354.601 -167.917 373.673 3107.5 ENERGY: 472 2705.8065 5321.3299 6460.8566 30.6520 -91646.6531 6335.1115 0.0000 0.0000 0.0000 -70792.8966 0.0000 -70792.8966 -70792.8966 0.0000 2685.0432 2779.6061 389376.0663 2685.0432 2779.6061 PRESSURE: 473 2605.3 144.5 -132.576 144.5 2359.47 344.7 -132.576 344.7 2918.69 GPRESSURE: 473 2624.37 119.423 -128.119 115.132 2497.7 360.097 -165.227 388.057 3059.22 ENERGY: 473 2717.6509 5316.8232 6459.1974 30.2815 -91689.7425 6299.9620 0.0000 0.0000 0.0000 -70865.8276 0.0000 -70865.8276 -70865.8276 0.0000 2627.8224 2727.0963 389376.0663 2627.8224 2727.0963 PRESSURE: 474 2500.32 118.819 -139.667 118.819 2254.59 359.479 -139.667 359.479 2815.87 GPRESSURE: 474 2534.87 90.7803 -140.765 81.3006 2403.66 369.391 -183.999 413.529 2991.1 ENERGY: 474 2771.3937 5318.1886 6456.1523 30.2459 -91774.2251 6259.9945 0.0000 0.0000 0.0000 -70938.2501 0.0000 -70938.2501 -70938.2501 0.0000 2523.5910 2643.2120 389376.0663 2523.5910 2643.2120 PRESSURE: 475 2331.53 84.4316 -174.668 84.4316 2014.69 368.464 -174.668 368.464 2640.1 GPRESSURE: 475 2434.72 41.2955 -191.548 37.054 2241.07 375.403 -256.922 435.925 2921.28 ENERGY: 475 3007.5743 5361.1023 6451.2424 32.9646 -91943.3705 6265.9697 0.0000 0.0000 0.0000 -70824.5172 0.0000 -70824.5172 -70824.5172 0.0000 2328.7736 2532.3545 389376.0663 2328.7736 2532.3545 LINE MINIMIZER BRACKET: DX 0.000419537 0.000839075 DU -72.4226 113.733 DUDX -285475 -64722 337269 PRESSURE: 476 2471.18 111.19 -144.568 111.19 2217.89 362.811 -144.568 362.811 2785.43 GPRESSURE: 476 2513.66 81.4766 -147.839 71.3866 2374.36 371.47 -194.406 419.855 2974.92 ENERGY: 476 2797.6458 5321.5403 6455.2505 30.4326 -91801.2839 6253.9636 0.0000 0.0000 0.0000 -70942.4511 0.0000 -70942.4511 -70942.4511 0.0000 2491.4998 2620.9820 389376.0663 2491.4998 2620.9820 LINE MINIMIZER BRACKET: DX 0.000135585 0.00070349 DU -4.20094 117.934 DUDX -64722 1585.38 337269 PRESSURE: 477 2474.02 111.944 -144.037 111.944 2221.61 362.523 -144.037 362.523 2788.43 GPRESSURE: 477 2515.65 82.4142 -147.082 72.3553 2377.25 371.293 -193.297 419.28 2976.44 ENERGY: 477 2794.8204 5321.1419 6455.3388 30.4096 -91798.5804 6254.4339 0.0000 0.0000 0.0000 -70942.4357 0.0000 -70942.4357 -70942.4357 0.0000 2494.6866 2623.1122 389376.0663 2494.6866 2623.1122 LINE MINIMIZER BRACKET: DX 1.35585e-05 0.00070349 DU -0.0153452 117.934 DUDX -4961.98 1585.38 337269 LINE MINIMIZER REDUCING GRADIENT FROM 1.51692e+06 TO 1516.92 PRESSURE: 478 2347.93 144.151 -135.397 144.151 2078.34 317.104 -135.397 317.104 2693.95 GPRESSURE: 478 2392.84 110.904 -140.531 114.479 2235.82 331.23 -189.36 374.646 2896.01 ENERGY: 478 2772.1995 5303.5378 6450.9414 30.3541 -91885.2318 6141.3377 0.0000 0.0000 0.0000 -71186.8612 0.0000 -71186.8612 -71186.8612 0.0000 2373.4078 2508.2242 389376.0663 2373.4078 2508.2242 PRESSURE: 479 2260.15 162.896 -107.134 162.896 1973.77 283.205 -107.134 283.205 2627.04 GPRESSURE: 479 2320.62 125.78 -112.444 138.541 2144.9 300.394 -161.66 340.7 2849.63 ENERGY: 479 2766.4064 5296.0714 6446.6331 30.3087 -91975.8806 6095.0838 0.0000 0.0000 0.0000 -71341.3771 0.0000 -71341.3771 -71341.3771 0.0000 2286.9860 2438.3840 389376.0663 2286.9860 2438.3840 PRESSURE: 480 2312.92 131.108 174.718 131.108 2184.59 -206.959 174.718 -206.959 3241.13 GPRESSURE: 480 2390.52 83.06 171.911 -11.4581 2362.89 -395.969 184.749 -102.634 3676.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 2805.3405 5310.0353 6438.3096 30.1998 -92165.1465 6701.7192 0.0000 0.0000 0.0000 -70879.5422 0.0000 -70879.5422 -70879.5422 0.0000 2579.5451 2809.8469 389376.0663 2579.5451 2809.8469 LINE MINIMIZER BRACKET: DX 0.000290773 0.000581545 DU -154.516 461.835 DUDX -688718 -355619 3.95205e+06 PRESSURE: 481 2242.59 166.346 -92.3011 166.346 1948.62 269.352 -92.3011 269.352 2619.4 GPRESSURE: 481 2309.86 128.339 -96.868 142.012 2126.17 286.545 -145.996 327.159 2851.03 ENERGY: 481 2767.9961 5295.7602 6445.3194 30.2943 -92004.6529 6098.2070 0.0000 0.0000 0.0000 -71367.0759 0.0000 -71367.0759 -71367.0759 0.0000 2270.2014 2429.0207 389376.0663 2270.2014 2429.0207 LINE MINIMIZER BRACKET: DX 8.99346e-05 0.000491611 DU -25.6987 487.534 DUDX -355619 -208987 3.95205e+06 PRESSURE: 482 2235.26 167.683 -82.3079 167.683 1937.06 259.511 -82.3079 259.511 2620.64 GPRESSURE: 482 2306.49 129.271 -86.2435 142.85 2118.43 276.098 -135.307 317.733 2858.22 ENERGY: 482 2769.5421 5295.9813 6444.6051 30.2861 -92020.4669 6105.1418 0.0000 0.0000 0.0000 -71374.9104 0.0000 -71374.9104 -71374.9104 0.0000 2264.3224 2427.7142 389376.0663 2264.3224 2427.7142 LINE MINIMIZER BRACKET: DX 4.91611e-05 0.000442449 DU -7.83453 495.368 DUDX -208987 -108053 3.95205e+06 PRESSURE: 483 2230.22 168.466 -71.8252 168.466 1928.45 248.531 -71.8252 248.531 2626.18 GPRESSURE: 483 2305.09 129.729 -75.0374 142.751 2113.34 263.93 -123.996 307.356 2869.94 ENERGY: 483 2771.3441 5296.4145 6443.9647 30.2786 -92034.8062 6115.4479 0.0000 0.0000 0.0000 -71377.3564 0.0000 -71377.3564 -71377.3564 0.0000 2261.6169 2429.4589 389376.0663 2261.6169 2429.4589 LINE MINIMIZER BRACKET: DX 4.42449e-05 0.000398205 DU -2.44603 497.814 DUDX -108053 1174.93 3.95205e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.2159e+06 TO 1215.9 PRESSURE: 484 2187.5 154.535 -30.3113 154.535 1920.87 155.558 -30.3113 155.558 2688.99 GPRESSURE: 484 2255.61 109.517 -29.5853 119.62 2095.06 158.543 -65.6959 213.144 2926.08 ENERGY: 484 2737.9230 5277.0261 6439.4828 29.7797 -92112.8713 6132.2355 0.0000 0.0000 0.0000 -71496.4242 0.0000 -71496.4242 -71496.4242 0.0000 2265.7849 2425.5803 389376.0663 2265.7849 2425.5803 PRESSURE: 485 2169.77 101.558 44.0067 101.558 2038.58 -49.3117 44.0067 -49.3117 2898.41 GPRESSURE: 485 2234.75 48.2922 46.8201 36.1248 2202.77 -101.092 27.0699 14.5794 3158.92 ENERGY: 485 2740.3113 5268.8278 6435.2119 29.3481 -92191.8423 6306.8398 0.0000 0.0000 0.0000 -71411.3034 0.0000 -71411.3034 -71411.3034 0.0000 2368.9211 2532.1464 389376.0663 2368.9211 2532.1464 LINE MINIMIZER BRACKET: DX 0.000278656 0.000278656 DU -119.068 85.1207 DUDX -1.2159e+06 -139481 872042 PRESSURE: 486 2182.01 149.761 -21.8319 149.761 1927.61 133.586 -21.8319 133.586 2709.09 GPRESSURE: 486 2249.62 103.548 -20.6484 112.176 2100.46 131.986 -54.6219 191.468 2947.59 ENERGY: 486 2735.9402 5275.0043 6438.7992 29.7072 -92125.2103 6145.7071 0.0000 0.0000 0.0000 -71500.0524 0.0000 -71500.0524 -71500.0524 0.0000 2272.9033 2432.5560 389376.0663 2272.9033 2432.5560 LINE MINIMIZER BRACKET: DX 4.3676e-05 0.00023498 DU -3.6282 88.7489 DUDX -139481 -24491.2 872042 PRESSURE: 487 2179.36 146.772 -16.9364 146.772 1932.55 120.547 -16.9364 120.547 2721.51 GPRESSURE: 487 2246.73 99.8951 -15.524 107.524 2104.7 116.024 -48.3048 178.672 2961.08 ENERGY: 487 2735.2367 5274.0301 6438.4336 29.6688 -92131.8464 6154.6395 0.0000 0.0000 0.0000 -71499.8376 0.0000 -71499.8376 -71499.8376 0.0000 2277.8074 2437.5025 389376.0663 2277.8074 2437.5025 LINE MINIMIZER BRACKET: DX 4.3676e-05 2.3498e-05 DU -3.6282 0.214736 DUDX -139481 -24491.2 42558.6 PRESSURE: 488 2181.01 148.697 -20.0847 148.697 1929.32 128.947 -20.0847 128.947 2713.47 GPRESSURE: 488 2248.52 102.246 -18.8173 110.525 2101.92 126.324 -52.3589 186.911 2952.34 ENERGY: 488 2735.6546 5274.6404 6438.6659 29.6932 -92127.6227 6148.8159 0.0000 0.0000 0.0000 -71500.1528 0.0000 -71500.1528 -71500.1528 0.0000 2274.5993 2434.2581 389376.0663 2274.5993 2434.2581 LINE MINIMIZER BRACKET: DX 8.55634e-06 1.49417e-05 DU -0.100441 0.315177 DUDX -24491.2 -528.07 42558.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.97796e+06 TO 1977.96 PRESSURE: 489 2141.31 135.132 -26.5776 135.132 1896.46 140.344 -26.5776 140.344 2639.6 GPRESSURE: 489 2212.88 88.108 -24.9526 102.673 2068.74 151.075 -58.5951 190.407 2849.37 ENERGY: 489 2737.0619 5265.2305 6435.9795 29.3695 -92174.2337 6077.9976 0.0000 0.0000 0.0000 -71628.5945 0.0000 -71628.5945 -71628.5945 0.0000 2225.7900 2376.9976 389376.0663 2225.7900 2376.9976 PRESSURE: 490 2114.18 113.694 -34.3293 113.694 1891.07 138.962 -34.3293 138.962 2590.09 GPRESSURE: 490 2191.5 67.8435 -32.2774 82.9522 2065.61 155.016 -67.046 182.666 2781.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 2755.5077 5263.0799 6433.3815 29.1066 -92221.8471 6045.7294 0.0000 0.0000 0.0000 -71695.0420 0.0000 -71695.0420 -71695.0420 0.0000 2198.4443 2346.1625 389376.0663 2198.4443 2346.1625 PRESSURE: 491 2148.12 -14.6401 -65.4276 -14.6401 2056.33 96.9162 -65.4276 96.9162 2586.8 GPRESSURE: 491 2259.29 -49.5947 -63.3713 -79.1513 2233.68 117.385 -122.594 126.526 2773.07 ENERGY: 491 2841.9063 5280.8086 6428.4858 28.7659 -92320.0686 6173.0412 0.0000 0.0000 0.0000 -71567.0608 0.0000 -71567.0608 -71567.0608 0.0000 2263.7518 2422.0115 389376.0663 2263.7518 2422.0115 LINE MINIMIZER BRACKET: DX 9.94801e-05 0.00019896 DU -66.4475 127.981 DUDX -989488 -328173 2.02932e+06 PRESSURE: 492 2109.16 102.9 -37.4027 102.9 1898.04 135.401 -37.4027 135.401 2579.1 GPRESSURE: 492 2188.98 57.9622 -35.0637 71.5905 2073.84 151.976 -70.9925 177.166 2766.21 ENERGY: 492 2765.5287 5263.9918 6432.5248 29.0316 -92238.0856 6045.2968 0.0000 0.0000 0.0000 -71701.7120 0.0000 -71701.7120 -71701.7120 0.0000 2195.4328 2343.0089 389376.0663 2195.4328 2343.0089 LINE MINIMIZER BRACKET: DX 3.3607e-05 0.000165353 DU -6.66996 134.651 DUDX -328173 -68767.5 2.02932e+06 PRESSURE: 493 2107.62 96.6334 -39.0121 96.6334 1903.54 133.006 -39.0121 133.006 2574.84 GPRESSURE: 493 2188.86 52.2422 -36.5035 64.7243 2079.99 149.683 -73.2333 173.827 2760.28 ENERGY: 493 2771.1529 5264.7457 6432.1074 28.9974 -92246.1747 6047.4374 0.0000 0.0000 0.0000 -71701.7340 0.0000 -71701.7340 -71701.7340 0.0000 2195.3369 2343.0440 389376.0663 2195.3369 2343.0440 LINE MINIMIZER BRACKET: DX 1.65353e-05 0.000148818 DU -0.0220224 134.673 DUDX -68767.5 69973.4 2.02932e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.18579e+06 TO 1185.79 PRESSURE: 494 2097.33 85.9761 -61.8479 85.9761 1875.49 157.978 -61.8479 157.978 2529.87 GPRESSURE: 494 2176.27 49.1701 -62.5143 45.4582 2046.11 183.31 -99.1378 195.49 2699.63 ENERGY: 494 2781.6051 5263.2244 6429.9104 28.8327 -92282.8554 6006.9847 0.0000 0.0000 0.0000 -71772.2981 0.0000 -71772.2981 -71772.2981 0.0000 2167.5634 2307.3376 389376.0663 2167.5634 2307.3376 PRESSURE: 495 2099.6 65.1437 -90.2596 65.1437 1862.41 187.254 -90.2596 187.254 2500.82 GPRESSURE: 495 2186 38.5204 -96.9548 3.75294 2025.76 224.599 -138.597 219.904 2661.6 ENERGY: 495 2796.9976 5266.0617 6427.8097 28.7365 -92319.8905 5991.0626 0.0000 0.0000 0.0000 -71809.2225 0.0000 -71809.2225 -71809.2225 0.0000 2154.2759 2291.1197 389376.0663 2154.2759 2291.1197 PRESSURE: 496 2216.16 -81.9392 -222.265 -81.9392 1954.46 321.776 -222.265 321.776 2526.63 GPRESSURE: 496 2445.73 -61.4311 -289.678 -327.5 2075.43 440.334 -393.203 321.548 2720.02 ENERGY: 496 2841.2595 5285.8083 6423.9583 28.7501 -92395.0732 6117.9784 0.0000 0.0000 0.0000 -71697.3186 0.0000 -71697.3186 -71697.3186 0.0000 2232.4167 2413.7263 389376.0663 2232.4167 2413.7263 LINE MINIMIZER BRACKET: DX 0.000112061 0.000224122 DU -36.9244 111.904 DUDX -491315 -147543 1.52892e+06 PRESSURE: 497 2102.96 57.8766 -98.3942 57.8766 1862.57 195.617 -98.3942 195.617 2496.8 GPRESSURE: 497 2193.83 34.1472 -107.4 -11.547 2023.7 236.93 -151.437 226.642 2656.86 ENERGY: 497 2801.1700 5267.3384 6427.3453 28.7242 -92328.4228 5992.0701 0.0000 0.0000 0.0000 -71811.7748 0.0000 -71811.7748 -71811.7748 0.0000 2154.1078 2291.4659 389376.0663 2154.1078 2291.4659 LINE MINIMIZER BRACKET: DX 2.55609e-05 0.000198561 DU -2.55225 114.456 DUDX -147543 -47130.6 1.52892e+06 PRESSURE: 498 2106.62 51.201 -105.358 51.201 1863.88 202.811 -105.358 202.811 2494.51 GPRESSURE: 498 2202.06 29.9391 -116.552 -25.7293 2023.06 247.711 -162.92 232.37 2654.48 ENERGY: 498 2804.5750 5268.4960 6426.9886 28.7171 -92335.0332 5994.3908 0.0000 0.0000 0.0000 -71811.8657 0.0000 -71811.8657 -71811.8657 0.0000 2155.0016 2293.1991 389376.0663 2155.0016 2293.1991 LINE MINIMIZER BRACKET: DX 1.98561e-05 0.000178705 DU -0.0909012 114.547 DUDX -47130.6 39609.8 1.52892e+06 PRESSURE: 499 2104.86 54.3178 -102.168 54.3178 1863.17 199.512 -102.168 199.512 2495.42 GPRESSURE: 499 2198.12 31.9245 -112.333 -19.0971 2023.26 242.743 -157.599 229.753 2655.37 ENERGY: 499 2803.0313 5267.9592 6427.1480 28.7200 -92332.0728 5993.1725 0.0000 0.0000 0.0000 -71812.0418 0.0000 -71812.0418 -71812.0418 0.0000 2154.4818 2292.2500 389376.0663 2154.4818 2292.2500 LINE MINIMIZER BRACKET: DX 1.09566e-05 8.89948e-06 DU -0.267048 0.176146 DUDX -47130.6 -323.602 39609.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.60598e+06 TO 1605.98 PRESSURE: 500 2082.37 52.7836 -114.927 52.7836 1811.43 215.591 -114.927 215.591 2454.18 GPRESSURE: 500 2178.68 41.6866 -129.641 -26.6857 1964.68 267.227 -175.482 245.247 2602.58 TIMING: 500 CPU: 87.2384, 0.165845/step Wall: 87.2384, 0.165845/step, 0.161239 hours remaining, 2580.531250 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: 500 2805.6842 5270.2896 6424.9289 28.7182 -92371.1206 5941.1735 0.0000 0.0000 0.0000 -71900.3261 0.0000 -71900.3261 -71900.3261 0.0000 2115.9925 2248.6443 389376.0663 2115.9925 2248.6443 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 The last position output (seq=500) takes 0.039 seconds, 2582.504 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.005 seconds, 2582.867 MB of memory in use PRESSURE: 501 2063.47 47.5854 -124.907 47.5854 1765.7 224.319 -124.907 224.319 2418.41 GPRESSURE: 501 2168.25 45.2403 -143.482 -35.587 1915.82 281.978 -189.404 254.761 2558.35 ENERGY: 501 2814.7094 5277.5538 6422.8875 28.8101 -92410.3862 5901.8493 0.0000 0.0000 0.0000 -71964.5761 0.0000 -71964.5761 -71964.5761 0.0000 2082.5261 2214.1389 389376.0663 2082.5261 2214.1389 PRESSURE: 502 2040.65 29.2993 -140.644 29.2993 1688.59 221.535 -140.644 221.535 2370.86 GPRESSURE: 502 2178.63 27.1467 -163.442 -57.2672 1845.51 283.798 -202.869 268.126 2500.12 ENERGY: 502 2851.5818 5306.8363 6419.3984 29.2756 -92488.9889 5864.1582 0.0000 0.0000 0.0000 -72017.7385 0.0000 -72017.7385 -72017.7385 0.0000 2033.3682 2174.7527 389376.0663 2033.3682 2174.7527 PRESSURE: 503 2419.04 -65.431 -576.485 -65.431 1778.56 -61.5659 -576.485 -61.5659 3401.73 GPRESSURE: 503 2721.57 -410.924 -518.412 -451.151 1865.04 -8.89915 -90.3092 883.068 3584.73 ENERGY: 503 2998.1143 5422.4315 6415.0796 31.3387 -92647.3812 6688.9407 0.0000 0.0000 0.0000 -71091.4765 0.0000 -71091.4765 -71091.4765 0.0000 2533.1112 2723.7798 389376.0663 2533.1112 2723.7798 LINE MINIMIZER BRACKET: DX 0.00017023 0.000340461 DU -53.1624 926.262 DUDX -615696 43134.7 1.02087e+07 PRESSURE: 504 2041.64 31.6479 -138.909 31.6479 1695.08 223.002 -138.909 223.002 2373.16 GPRESSURE: 504 2175.19 31.0942 -161.69 -54.3824 1850.63 285.255 -202.387 266.245 2503.23 ENERGY: 504 2846.7793 5303.0271 6419.7094 29.2121 -92481.1118 5864.6342 0.0000 0.0000 0.0000 -72017.7497 0.0000 -72017.7497 -72017.7497 0.0000 2036.6244 2176.3477 389376.0663 2036.6244 2176.3477 LINE MINIMIZER BRACKET: DX 0.000153207 1.7023e-05 DU -53.1735 0.0111158 DUDX -615696 -41359.8 43134.7 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.65922e+06 TO 1659.22 PRESSURE: 505 1960.71 -44.2627 26.5358 -44.2627 2042.16 -119.621 26.5358 -119.621 2575.37 GPRESSURE: 505 1933.66 -45.1146 31.2004 -31.3532 2085.02 -73.2714 -11.7921 -56.1688 2659.23 ENERGY: 505 2741.0679 5222.5082 6420.0191 28.7452 -92524.4558 6012.7877 0.0000 0.0000 0.0000 -72099.3278 0.0000 -72099.3278 -72099.3278 0.0000 2192.7456 2225.9706 389376.0663 2192.7456 2225.9706 PRESSURE: 506 4706.79 -6479.5 4656.95 -6479.5 20247.4 -13418.6 4656.95 -13418.6 12564.2 GPRESSURE: 506 4025.48 -6317.8 4053.62 -6227.72 19982.1 -11663.9 4432.81 -12939 10960.3 ENERGY: 506 3165.4380 5357.5944 6422.1001 28.4087 -92551.7288 20514.5329 0.0000 0.0000 0.0000 -57063.6547 0.0000 -57063.6547 -57063.6547 0.0000 12506.1114 11655.9439 389376.0663 12506.1114 11655.9439 LINE MINIMIZER BRACKET: DX 0.001024 0.001024 DU -81.5781 15035.7 DUDX -1.65922e+06 1.24417e+06 6.25618e+07 PRESSURE: 507 1935.59 65.6697 -65.1846 65.6697 1749.64 131.807 -65.1846 131.807 2356.96 GPRESSURE: 507 1946.14 60.5372 -56.4171 59.2235 1843.35 169.125 -90.3255 183.22 2456.55 ENERGY: 507 2721.1028 5232.9154 6419.3262 28.9502 -92504.1431 5776.7804 0.0000 0.0000 0.0000 -72325.0681 0.0000 -72325.0681 -72325.0681 0.0000 2014.0628 2082.0133 389376.0663 2014.0628 2082.0133 LINE MINIMIZER BRACKET: DX 0.000542811 0.000481189 DU -307.318 225.74 DUDX -1.65922e+06 -68557.3 1.24417e+06 PRESSURE: 508 1934.78 61.0689 -61.3182 61.0689 1763.98 120.788 -61.3182 120.788 2365.43 GPRESSURE: 508 1941.3 56.4698 -52.6575 56.3989 1852.08 158.351 -87.1676 172.814 2464.33 ENERGY: 508 2717.7510 5229.7054 6419.3579 28.9286 -92506.2421 5784.0966 0.0000 0.0000 0.0000 -72326.4027 0.0000 -72326.4027 -72326.4027 0.0000 2021.3978 2085.9037 389376.0663 2021.3978 2085.9037 LINE MINIMIZER BRACKET: DX 4.81189e-05 0.00043307 DU -1.33468 227.075 DUDX -68557.3 13110.1 1.24417e+06 PRESSURE: 509 1934.87 61.8633 -61.9858 61.8633 1761.54 122.669 -61.9858 122.669 2363.94 GPRESSURE: 509 1942.02 57.1796 -53.3024 56.9117 1850.54 160.186 -87.7146 174.59 2462.95 ENERGY: 509 2718.2065 5230.1881 6419.3522 28.9320 -92505.9162 5782.7720 0.0000 0.0000 0.0000 -72326.4655 0.0000 -72326.4655 -72326.4655 0.0000 2020.1186 2085.1703 389376.0663 2020.1186 2085.1703 LINE MINIMIZER BRACKET: DX 4.03969e-05 7.72196e-06 DU -1.39745 0.0627654 DUDX -68557.3 -336.687 13110.1 LINE MINIMIZER REDUCING GRADIENT FROM 748892 TO 748.892 PRESSURE: 510 1898.59 74.1951 -79.0599 74.1951 1722 140.064 -79.0599 140.064 2304.08 GPRESSURE: 510 1901.51 65.6192 -72.4976 70.7109 1807.34 181.257 -107.979 193.516 2412.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 2677.6456 5208.2466 6418.8691 28.7850 -92531.1010 5732.7729 0.0000 0.0000 0.0000 -72464.7818 0.0000 -72464.7818 -72464.7818 0.0000 1974.8870 2040.3447 389376.0663 1974.8870 2040.3447 PRESSURE: 511 1856.51 89.2193 -89.1818 89.2193 1679.14 149.97 -89.1818 149.97 2246.4 GPRESSURE: 511 1864.17 70.6521 -87.8941 81.4422 1769.65 195.863 -124.072 208.264 2370.12 ENERGY: 511 2679.0018 5197.5670 6418.4861 28.6541 -92557.1417 5692.1573 0.0000 0.0000 0.0000 -72541.2753 0.0000 -72541.2753 -72541.2753 0.0000 1927.3491 2001.3160 389376.0663 1927.3491 2001.3160 PRESSURE: 512 1754.88 125.584 -92.7493 125.584 1578.82 152.867 -92.7493 152.867 2129.14 GPRESSURE: 512 1797.12 70.5501 -110.527 93.1264 1705.11 212.668 -146.716 229.897 2302.45 ENERGY: 512 2808.9147 5208.8012 6417.9095 28.4419 -92611.5142 5632.5665 0.0000 0.0000 0.0000 -72514.8804 0.0000 -72514.8804 -72514.8804 0.0000 1820.9479 1934.8939 389376.0663 1820.9479 1934.8939 LINE MINIMIZER BRACKET: DX 0.000320259 0.000640518 DU -76.4936 26.395 DUDX -334114 -144221 225025 PRESSURE: 513 1819.7 102.442 -92.8708 102.442 1642.9 153.491 -92.8708 153.491 2201.57 GPRESSURE: 513 1836.91 72.1358 -97.7069 87.5412 1743.28 204.023 -134.058 217.783 2341.67 ENERGY: 513 2709.2710 5196.8168 6418.2393 28.5636 -92577.8876 5665.8926 0.0000 0.0000 0.0000 -72559.1043 0.0000 -72559.1043 -72559.1043 0.0000 1888.0545 1973.9525 389376.0663 1888.0545 1973.9525 LINE MINIMIZER BRACKET: DX 0.000249087 0.000391432 DU -17.829 44.2239 DUDX -144221 330.285 225025 LINE MINIMIZER REDUCING GRADIENT FROM 672908 TO 672.908 PRESSURE: 514 1779.33 105.38 -92.8514 105.38 1632.06 155.066 -92.8514 155.066 2175.87 GPRESSURE: 514 1800.45 70.8272 -95.9289 90.1294 1737.37 201.644 -130.985 216.048 2314.25 ENERGY: 514 2692.7076 5182.6101 6417.2900 28.3920 -92605.4143 5644.4594 0.0000 0.0000 0.0000 -72639.9551 0.0000 -72639.9551 -72639.9551 0.0000 1862.4199 1950.6924 389376.0663 1862.4199 1950.6924 PRESSURE: 515 1739.99 107.353 -93.9765 107.353 1617.99 158.154 -93.9765 158.154 2149.11 GPRESSURE: 515 1767.52 68.3063 -95.2002 90.9038 1729.88 201.092 -128.914 215.974 2287.93 ENERGY: 515 2682.0948 5171.3455 6416.3703 28.2561 -92634.0208 5625.3693 0.0000 0.0000 0.0000 -72710.5848 0.0000 -72710.5848 -72710.5848 0.0000 1835.6986 1928.4415 389376.0663 1835.6986 1928.4415 PRESSURE: 516 1664.45 109.798 -101.082 109.798 1575.75 170.575 -101.082 170.575 2093.08 GPRESSURE: 516 1713.32 62.1157 -98.2059 89.9493 1708.07 206.368 -130.243 220.703 2239.54 ENERGY: 516 2679.3116 5157.4312 6414.6092 28.0941 -92693.8249 5591.9480 0.0000 0.0000 0.0000 -72822.4307 0.0000 -72822.4307 -72822.4307 0.0000 1777.7564 1886.9761 389376.0663 1777.7564 1886.9761 PRESSURE: 517 1527.28 100.15 -131.265 100.15 1433.2 229.852 -131.265 229.852 1950.27 GPRESSURE: 517 1661.5 32.4844 -117.661 63.3162 1642.87 250.693 -146.842 262.559 2138 ENERGY: 517 2751.4466 5162.8707 6411.3649 28.2289 -92820.8003 5534.8258 0.0000 0.0000 0.0000 -72932.0632 0.0000 -72932.0632 -72932.0632 0.0000 1636.9165 1814.1236 389376.0663 1636.9165 1814.1236 PRESSURE: 518 3289.19 216.282 -226.524 216.282 1063.8 329.56 -226.524 329.56 1836.46 GPRESSURE: 518 4971.32 -619.72 -426.914 192.296 1507.58 285.104 -175.706 324.078 2198.31 ENERGY: 518 3236.7862 5299.6325 6405.9775 30.4735 -93078.2788 6582.2681 0.0000 0.0000 0.0000 -71523.1410 0.0000 -71523.1410 -71523.1410 0.0000 2063.1478 2892.4035 389376.0663 2063.1478 2892.4035 LINE MINIMIZER BRACKET: DX 0.000934313 0.00186863 DU -109.633 1408.92 DUDX -199852 -15288.8 1.6243e+06 PRESSURE: 519 1510.35 91.5517 -140.168 91.5517 1400.18 245.232 -140.168 245.232 1915.83 GPRESSURE: 519 1674.11 16.303 -125.006 46.5291 1632.5 263.211 -153.051 275.225 2116.03 ENERGY: 519 2778.8986 5169.1258 6410.7588 28.3323 -92846.8924 5530.5987 0.0000 0.0000 0.0000 -72929.1782 0.0000 -72929.1782 -72929.1782 0.0000 1608.7880 1807.5429 389376.0663 1608.7880 1807.5429 LINE MINIMIZER BRACKET: DX 0.000934313 0.000186863 DU -109.633 2.88498 DUDX -199852 -15288.8 49763.7 PRESSURE: 520 1522.26 98.37 -133.323 98.37 1424.98 233.643 -133.323 233.643 1941.78 GPRESSURE: 520 1663.17 29.0867 -119.259 59.7514 1640.02 253.755 -148.188 265.623 2132.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 2757.8591 5164.2686 6411.2128 28.2522 -92827.2953 5533.2372 0.0000 0.0000 0.0000 -72932.4654 0.0000 -72932.4654 -72932.4654 0.0000 1629.6761 1811.8875 389376.0663 1629.6761 1811.8875 LINE MINIMIZER BRACKET: DX 4.64872e-05 0.000140375 DU -0.40214 3.28712 DUDX -15288.8 -796.675 49763.7 PRESSURE: 521 1520.82 97.8043 -133.972 97.8043 1422.52 234.803 -133.972 234.803 1939.21 GPRESSURE: 521 1663.83 28.0016 -119.778 58.6163 1639.21 254.697 -148.626 266.569 2130.82 ENERGY: 521 2759.8496 5164.7113 6411.1670 28.2596 -92829.2511 5532.8186 0.0000 0.0000 0.0000 -72932.4451 0.0000 -72932.4451 -72932.4451 0.0000 1627.5202 1811.2864 389376.0663 1627.5202 1811.2864 LINE MINIMIZER BRACKET: DX 4.64872e-05 1.40375e-05 DU -0.40214 0.0202868 DUDX -15288.8 -796.675 3779.19 PRESSURE: 522 1522.01 98.2681 -133.436 98.2681 1424.55 233.847 -133.436 233.847 1941.33 GPRESSURE: 522 1663.29 28.8939 -119.349 59.5495 1639.87 253.92 -148.264 265.789 2132.18 ENERGY: 522 2758.2110 5164.3465 6411.2046 28.2535 -92827.6403 5533.1607 0.0000 0.0000 0.0000 -72932.4640 0.0000 -72932.4640 -72932.4640 0.0000 1629.2946 1811.7809 389376.0663 1629.2946 1811.7809 LINE MINIMIZER BRACKET: DX 4.64872e-05 2.49421e-06 DU -0.40214 0.00139336 DUDX -15288.8 -796.675 9.41535 LINE MINIMIZER REDUCING GRADIENT FROM 1.13775e+06 TO 1137.75 PRESSURE: 523 1718.84 28.8955 -179.912 28.8955 1315 294.323 -179.912 294.323 1840.66 GPRESSURE: 523 1990.05 -108.301 -196.205 -28.6446 1515.87 308.269 -199.385 326.34 2029.11 ENERGY: 523 2735.6864 5108.9117 6403.7422 28.3290 -92986.9482 5597.5499 0.0000 0.0000 0.0000 -73112.7289 0.0000 -73112.7289 -73112.7289 0.0000 1624.8347 1845.0065 389376.0663 1624.8347 1845.0065 PRESSURE: 524 1859.76 146.989 -401.25 146.989 1229.08 428.344 -401.25 428.344 4787.07 GPRESSURE: 524 2142.03 -13.6076 -365.573 132.702 1380.72 453.214 -387.85 287.825 4975.53 ENERGY: 524 2770.6581 5102.9393 6396.5873 28.5704 -93135.5579 7118.0419 0.0000 0.0000 0.0000 -71718.7608 0.0000 -71718.7608 -71718.7608 0.0000 2625.3019 2832.7567 389376.0663 2625.3019 2832.7567 LINE MINIMIZER BRACKET: DX 0.000650748 0.000650748 DU -180.265 1393.97 DUDX -1.13775e+06 220914 7.58537e+06 PRESSURE: 525 1620.86 40.6887 -172.653 40.6887 1343.04 281.306 -172.653 281.306 1832.46 GPRESSURE: 525 1835.46 -65.8067 -178.177 -15.9979 1544.6 298.06 -194.975 316.038 2019.87 ENERGY: 525 2735.6963 5117.0070 6405.3756 28.2994 -92952.5500 5540.7306 0.0000 0.0000 0.0000 -73125.4411 0.0000 -73125.4411 -73125.4411 0.0000 1598.7873 1799.9762 389376.0663 1598.7873 1799.9762 LINE MINIMIZER BRACKET: DX 0.00050639 0.000144358 DU -192.977 12.7122 DUDX -1.13775e+06 -38083.1 220914 PRESSURE: 526 1633.92 38.2065 -174.063 38.2065 1338.93 283.019 -174.063 283.019 1831.46 GPRESSURE: 526 1856.24 -72.4684 -181.103 -19.0775 1540.51 299.465 -196.308 317.573 2019.04 ENERGY: 526 2735.5141 5115.6295 6405.1282 28.3033 -92957.7716 5547.3317 0.0000 0.0000 0.0000 -73125.8647 0.0000 -73125.8647 -73125.8647 0.0000 1601.4353 1805.2657 389376.0663 1601.4353 1805.2657 LINE MINIMIZER BRACKET: DX 2.17911e-05 0.000122567 DU -0.423566 13.1358 DUDX -38083.1 -1362.31 220914 PRESSURE: 527 1641.57 36.8779 -174.824 36.8779 1336.59 284.015 -174.824 284.015 1831.15 GPRESSURE: 527 1868.4 -76.2352 -182.738 -20.6846 1538.17 300.272 -196.979 318.439 2018.83 ENERGY: 527 2735.4399 5114.8790 6404.9891 28.3057 -92960.7153 5551.3402 0.0000 0.0000 0.0000 -73125.7614 0.0000 -73125.7614 -73125.7614 0.0000 1603.1040 1808.4679 389376.0663 1603.1040 1808.4679 LINE MINIMIZER BRACKET: DX 2.17911e-05 1.22567e-05 DU -0.423566 0.10326 DUDX -38083.1 -1362.31 19622.7 PRESSURE: 528 1634.67 38.0675 -174.137 38.0675 1338.69 283.117 -174.137 283.117 1831.41 GPRESSURE: 528 1857.45 -72.8482 -181.263 -19.246 1540.27 299.545 -196.374 317.659 2019.01 ENERGY: 528 2735.5058 5115.5537 6405.1142 28.3036 -92958.0683 5547.7229 0.0000 0.0000 0.0000 -73125.8681 0.0000 -73125.8681 -73125.8681 0.0000 1601.5936 1805.5757 389376.0663 1601.5936 1805.5757 LINE MINIMIZER BRACKET: DX 1.22567e-06 1.1031e-05 DU -0.00343136 0.106692 DUDX -1362.31 725.233 19622.7 LINE MINIMIZER REDUCING GRADIENT FROM 2.2654e+06 TO 2265.4 PRESSURE: 529 1395.63 56.419 -196.28 56.419 1266.16 304.08 -196.28 304.08 1905.73 GPRESSURE: 529 1485.78 32.9827 -180.309 43.5302 1430.15 309.426 -204.488 325.861 2084.81 ENERGY: 529 2752.1371 5073.1819 6399.2761 28.1154 -93057.2864 5478.1011 0.0000 0.0000 0.0000 -73326.4748 0.0000 -73326.4748 -73326.4748 0.0000 1522.5087 1666.9126 389376.0663 1522.5087 1666.9126 PRESSURE: 530 1455.91 -2.83718 -386.991 -2.83718 1227.32 314.611 -386.991 314.611 2463.56 GPRESSURE: 530 1545.9 1.19387 -370.358 -46.4552 1373.9 354.793 -471.93 264.687 2729.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 2817.9327 5061.5840 6393.8915 27.9989 -93155.7169 5818.7172 0.0000 0.0000 0.0000 -73035.5925 0.0000 -73035.5925 -73035.5925 0.0000 1715.5983 1883.1245 389376.0663 1715.5983 1883.1245 LINE MINIMIZER BRACKET: DX 0.000262159 0.000262159 DU -200.607 290.882 DUDX -2.2654e+06 64406.2 2.68806e+06 PRESSURE: 531 1403.29 60.9739 -188.028 60.9739 1271.81 301.244 -188.028 301.244 1885.16 GPRESSURE: 531 1497.14 33.8863 -172.845 47.0114 1436.96 306.96 -196.363 324.264 2064.36 ENERGY: 531 2748.1058 5076.1050 6399.8472 28.1310 -93047.5433 5469.2751 0.0000 0.0000 0.0000 -73326.0791 0.0000 -73326.0791 -73326.0791 0.0000 1520.0847 1666.1521 389376.0663 1520.0847 1666.1521 LINE MINIMIZER BRACKET: DX 2.62159e-05 0.000262159 DU -0.395687 290.882 DUDX -95611.1 64406.2 2.68806e+06 PRESSURE: 532 1398.44 58.3235 -192.764 58.3235 1268.44 302.946 -192.764 302.946 1896.91 GPRESSURE: 532 1489.97 33.4685 -177.098 45.0421 1432.87 308.423 -201.004 325.256 2076.01 ENERGY: 532 2750.4437 5074.3295 6399.5069 28.1217 -93053.3387 5474.1194 0.0000 0.0000 0.0000 -73326.8174 0.0000 -73326.8174 -73326.8174 0.0000 1521.2657 1666.2852 389376.0663 1521.2657 1666.2852 LINE MINIMIZER BRACKET: DX 1.55966e-05 1.06194e-05 DU -0.738301 0.342614 DUDX -95611.1 -836.249 64406.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.51117e+06 TO 1511.17 PRESSURE: 533 1382.97 54.3215 -171.991 54.3215 1242.55 265.523 -171.991 265.523 1798.41 GPRESSURE: 533 1458.37 35.9725 -158.668 40.5867 1396.72 273.883 -184.468 291.931 1974.33 ENERGY: 533 2755.0545 5054.3875 6396.6694 27.9951 -93090.0691 5410.6710 0.0000 0.0000 0.0000 -73445.2915 0.0000 -73445.2915 -73445.2915 0.0000 1474.6464 1609.8077 389376.0663 1474.6464 1609.8077 PRESSURE: 534 1383.79 44.7148 -142.953 44.7148 1221.78 238.928 -142.953 238.928 1721.18 GPRESSURE: 534 1451.21 29.5777 -133.322 29.9121 1369.26 249.328 -158.775 269.051 1895.42 ENERGY: 534 2767.4059 5042.8256 6394.0069 27.9471 -93126.2776 5374.2977 0.0000 0.0000 0.0000 -73519.7943 0.0000 -73519.7943 -73519.7943 0.0000 1442.2512 1571.9630 389376.0663 1442.2512 1571.9630 PRESSURE: 535 1413.82 24.1916 -62.2715 24.1916 1179.57 199.966 -62.2715 199.966 1628.71 GPRESSURE: 535 1478.87 13.6916 -61.7154 5.95783 1324.35 213.315 -83.6594 234.952 1805.34 ENERGY: 535 2808.5289 5047.1701 6389.3937 28.0722 -93196.3255 5364.1410 0.0000 0.0000 0.0000 -73559.0197 0.0000 -73559.0197 -73559.0197 0.0000 1407.3669 1536.1865 389376.0663 1407.3669 1536.1865 PRESSURE: 536 1403.97 123.681 84.103 123.681 1247.46 99.4393 84.103 99.4393 1662.03 GPRESSURE: 536 1504.43 120.469 66.0709 90.7008 1424.07 103.316 51.7536 116.855 1886.92 ENERGY: 536 2915.0388 5176.8537 6383.4608 29.1658 -93328.1003 5561.2042 0.0000 0.0000 0.0000 -73262.3770 0.0000 -73262.3770 -73262.3770 0.0000 1437.8209 1605.1418 389376.0663 1437.8209 1605.1418 LINE MINIMIZER BRACKET: DX 0.000291417 0.000582834 DU -39.2254 296.643 DUDX -374391 82443.8 1.3697e+06 PRESSURE: 537 1406.26 26.8669 -79.8945 26.8669 1188.32 206.684 -79.8945 206.684 1640.48 GPRESSURE: 537 1470.6 15.4646 -77.4879 9.43878 1332.48 219.553 -100.226 241.064 1815.92 ENERGY: 537 2799.4876 5043.3720 6390.1904 28.0264 -93183.2682 5360.7245 0.0000 0.0000 0.0000 -73561.4674 0.0000 -73561.4674 -73561.4674 0.0000 1411.6864 1539.6689 389376.0663 1411.6864 1539.6689 LINE MINIMIZER BRACKET: DX 0.00023607 5.53467e-05 DU -41.6731 2.4477 DUDX -374391 6192.6 82443.8 PRESSURE: 538 1403.2 28.313 -87.089 28.313 1191.91 209.61 -87.089 209.61 1646.28 GPRESSURE: 538 1467.4 16.5353 -83.9094 11.2053 1335.97 222.261 -106.977 243.68 1821.33 ENERGY: 538 2795.7718 5042.1877 6390.5418 28.0100 -93177.6649 5359.9447 0.0000 0.0000 0.0000 -73561.2090 0.0000 -73561.2090 -73561.2090 0.0000 1413.7968 1541.5669 389376.0663 1413.7968 1541.5669 LINE MINIMIZER BRACKET: DX 2.3607e-05 5.53467e-05 DU -0.258376 2.4477 DUDX -27845.7 6192.6 82443.8 PRESSURE: 539 1405.7 27.1249 -81.2105 27.1249 1188.98 207.216 -81.2105 207.216 1641.5 GPRESSURE: 539 1470.01 15.6545 -78.6634 9.75503 1333.11 220.046 -101.461 241.542 1816.86 ENERGY: 539 2798.8096 5043.1389 6390.2534 28.0233 -93182.2571 5360.5525 0.0000 0.0000 0.0000 -73561.4795 0.0000 -73561.4795 -73561.4795 0.0000 1412.0561 1539.9940 389376.0663 1412.0561 1539.9940 LINE MINIMIZER BRACKET: DX 1.93419e-05 4.26519e-06 DU -0.270484 0.012108 DUDX -27845.7 112.814 6192.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.61258e+06 TO 1612.58 PRESSURE: 540 1250.64 100.578 -105.787 100.578 1113.42 226.424 -105.787 226.424 1549.27 GPRESSURE: 540 1316.34 88.2467 -110.123 82.8529 1264.63 243.054 -134.062 259.352 1725.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 2771.5105 5051.1109 6386.4112 28.5606 -93255.4647 5273.3930 0.0000 0.0000 0.0000 -73744.4785 0.0000 -73744.4785 -73744.4785 0.0000 1304.4431 1435.4662 389376.0663 1304.4431 1435.4662 PRESSURE: 541 1140.43 156.704 -137.236 156.704 1177.52 179.317 -137.236 179.317 1511.98 GPRESSURE: 541 1220.89 147.842 -146.812 136.105 1338.85 195.166 -170.974 204.382 1707.54 ENERGY: 541 2762.5353 5083.5282 6383.3675 29.5206 -93328.8060 5318.2941 0.0000 0.0000 0.0000 -73751.5603 0.0000 -73751.5603 -73751.5603 0.0000 1276.6416 1422.4294 389376.0663 1276.6416 1422.4294 PRESSURE: 542 12736.4 -5020.23 5815.91 -5020.23 66304.6 -14334.6 5815.91 -14334.6 9928.08 GPRESSURE: 542 23840.2 -3359.28 21744.1 -7267.03 83794.8 -56018.7 11389.5 -15313.7 22603.1 ENERGY: 542 2822.1133 5216.9291 6379.4842 32.9426 -93572.1311 45217.2441 0.0000 0.0000 0.0000 -33903.4177 0.0000 -33903.4177 -33903.4177 0.0000 29656.3379 43412.6821 389376.0663 29656.3379 43412.6821 LINE MINIMIZER BRACKET: DX 0.000238612 0.000477223 DU -7.08184 39848.1 DUDX -489570 697229 4.13095e+08 PRESSURE: 543 1187.72 128.181 -121.902 128.181 1113.25 218.149 -121.902 218.149 1513.55 GPRESSURE: 543 1258.82 117.253 -129.736 109.412 1270.06 236.752 -154.536 247.638 1695.77 ENERGY: 543 2764.1864 5065.0028 6384.7306 29.0058 -93292.8494 5268.5598 0.0000 0.0000 0.0000 -73781.3641 0.0000 -73781.3641 -73781.3641 0.0000 1271.5080 1408.2149 389376.0663 1271.5080 1408.2149 LINE MINIMIZER BRACKET: DX 0.000124177 0.000114435 DU -36.8856 29.8038 DUDX -489570 -70059.7 697229 PRESSURE: 544 1182.16 130.888 -123.542 130.888 1116.01 215.963 -123.542 215.963 1511.36 GPRESSURE: 544 1253.99 120.152 -131.686 111.974 1273.35 234.645 -156.532 244.999 1694.49 ENERGY: 544 2763.7679 5066.7086 6384.5778 29.0555 -93296.5502 5270.5553 0.0000 0.0000 0.0000 -73781.8852 0.0000 -73781.8852 -73781.8852 0.0000 1269.8444 1407.2747 389376.0663 1269.8444 1407.2747 LINE MINIMIZER BRACKET: DX 1.21289e-05 0.000102306 DU -0.521085 30.3249 DUDX -70059.7 -14539.5 697229 PRESSURE: 545 1177.57 133.236 -124.949 133.236 1118.92 213.848 -124.949 213.848 1509.8 GPRESSURE: 545 1250.06 122.668 -133.342 114.192 1276.69 232.561 -158.215 242.49 1693.76 ENERGY: 545 2763.4582 5068.1952 6384.4505 29.0983 -93299.6649 5272.7000 0.0000 0.0000 0.0000 -73781.7626 0.0000 -73781.7626 -73781.7626 0.0000 1268.7649 1406.8361 389376.0663 1268.7649 1406.8361 LINE MINIMIZER BRACKET: DX 1.21289e-05 1.02306e-05 DU -0.521085 0.122503 DUDX -70059.7 -14539.5 35525.8 PRESSURE: 546 1180.9 131.533 -123.938 131.533 1116.75 215.413 -123.938 215.413 1510.91 GPRESSURE: 546 1252.91 120.842 -132.151 112.584 1274.21 234.108 -157.007 244.342 1694.26 ENERGY: 546 2763.6790 5067.1118 6384.5427 29.0672 -93297.3989 5271.0998 0.0000 0.0000 0.0000 -73781.8984 0.0000 -73781.8984 -73781.8984 0.0000 1269.5230 1407.1261 389376.0663 1269.5230 1407.1261 LINE MINIMIZER BRACKET: DX 2.80511e-06 7.42547e-06 DU -0.0132455 0.135749 DUDX -14539.5 -1130.38 35525.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.08345e+06 TO 1083.45 PRESSURE: 547 1108.47 153.477 -126.292 153.477 1155.83 176.074 -126.292 176.074 1553.49 GPRESSURE: 547 1206.42 144.826 -113.457 134.002 1303.71 187.681 -138.68 205.471 1772.63 ENERGY: 547 2756.0484 5063.0812 6381.8776 29.8756 -93374.4136 5336.3665 0.0000 0.0000 0.0000 -73807.1644 0.0000 -73807.1644 -73807.1644 0.0000 1272.5962 1427.5872 389376.0663 1272.5962 1427.5872 PRESSURE: 548 2081.3 34.2458 745.78 34.2458 1360.85 -58.0082 745.78 -58.0082 2522.17 GPRESSURE: 548 3105.43 198.062 1990.93 -115.191 1502.91 -290.52 1555.92 124.601 3899.9 ENERGY: 548 2771.8424 5070.0380 6379.5504 30.9188 -93468.9299 6406.9055 0.0000 0.0000 0.0000 -72809.6748 0.0000 -72809.6748 -72809.6748 0.0000 1988.1067 2836.0818 389376.0663 1988.1067 2836.0818 LINE MINIMIZER BRACKET: DX 0.000249924 0.000249924 DU -25.266 997.49 DUDX -1.08345e+06 454519 1.31968e+07 PRESSURE: 549 1126.82 146.292 -136.874 146.292 1130.02 198.7 -136.874 198.7 1511.72 GPRESSURE: 549 1206.11 135.675 -141.454 127.774 1281.08 216.15 -167.407 225.532 1702.03 ENERGY: 549 2756.3626 5063.3972 6382.9290 29.5176 -93341.0785 5286.9900 0.0000 0.0000 0.0000 -73821.8821 0.0000 -73821.8821 -73821.8821 0.0000 1256.1900 1396.4057 389376.0663 1256.1900 1396.4057 LINE MINIMIZER BRACKET: DX 0.000147699 0.000102225 DU -39.9837 14.7177 DUDX -1.08345e+06 -85388.6 454519 PRESSURE: 550 1121.39 147.832 -137.009 147.832 1133.57 195.333 -137.009 195.333 1515.59 GPRESSURE: 550 1202.65 137.329 -140.117 129.283 1283.92 212.208 -165.996 222.231 1708.64 TIMING: 550 CPU: 95.384, 0.162913/step Wall: 95.384, 0.162913/step, 0.156125 hours remaining, 2581.488281 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: 550 2756.0087 5063.1988 6382.7292 29.5813 -93347.0640 5292.6803 0.0000 0.0000 0.0000 -73822.8658 0.0000 -73822.8658 -73822.8658 0.0000 1256.8482 1398.4045 389376.0663 1256.8482 1398.4045 LINE MINIMIZER BRACKET: DX 1.90286e-05 8.31966e-05 DU -0.98368 15.7014 DUDX -85388.6 -17299 454519 PRESSURE: 551 1119.21 148.484 -136.856 148.484 1135.29 193.769 -136.856 193.769 1517.72 GPRESSURE: 551 1201.49 138.053 -139.164 129.909 1285.34 210.34 -164.99 220.739 1712.23 ENERGY: 551 2755.8963 5063.1321 6382.6424 29.6096 -93349.7052 5295.5602 0.0000 0.0000 0.0000 -73822.8646 0.0000 -73822.8646 -73822.8646 0.0000 1257.4060 1399.6858 389376.0663 1257.4060 1399.6858 LINE MINIMIZER BRACKET: DX 1.90286e-05 8.31966e-06 DU -0.98368 0.00111482 DUDX -85388.6 -17299 15774.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.28507e+06 TO 1285.07 PRESSURE: 552 1121.45 139.777 -101.194 139.777 1097.44 200.289 -101.194 200.289 1588.36 GPRESSURE: 552 1236.66 133.113 -57.8854 119.655 1236.56 212.463 -87.383 233.375 1829.97 ENERGY: 552 2748.2122 5053.4347 6381.2010 29.8941 -93392.9083 5332.0166 0.0000 0.0000 0.0000 -73848.1497 0.0000 -73848.1497 -73848.1497 0.0000 1269.0816 1434.3964 389376.0663 1269.0816 1434.3964 PRESSURE: 553 1355.23 107.042 137.264 107.042 1059.56 194.785 137.264 194.785 1870.86 GPRESSURE: 553 1689.84 139.605 476.798 67.0423 1186.28 179.48 371.582 267.589 2406.96 ENERGY: 553 2748.3463 5046.7049 6379.8350 30.2067 -93438.7468 5577.8753 0.0000 0.0000 0.0000 -73655.7785 0.0000 -73655.7785 -73655.7785 0.0000 1428.5520 1761.0288 389376.0663 1428.5520 1761.0288 LINE MINIMIZER BRACKET: DX 9.4489e-05 9.4489e-05 DU -25.285 192.371 DUDX -1.28507e+06 367025 4.75529e+06 PRESSURE: 554 1111.67 143.417 -120.524 143.417 1108.63 198.6 -120.524 198.6 1556.42 GPRESSURE: 554 1210.48 134.353 -99.2836 124.399 1250.82 212.794 -126.536 228.459 1773.64 ENERGY: 554 2749.6303 5055.9321 6381.6102 29.8090 -93380.1266 5311.6253 0.0000 0.0000 0.0000 -73851.5196 0.0000 -73851.5196 -73851.5196 0.0000 1258.9089 1411.6475 389376.0663 1258.9089 1411.6475 LINE MINIMIZER BRACKET: DX 6.71658e-05 2.73232e-05 DU -28.655 3.36998 DUDX -1.28507e+06 -87653.2 367025 PRESSURE: 555 1112.83 142.761 -117.383 142.761 1106.32 198.983 -117.383 198.983 1562.03 GPRESSURE: 555 1214.35 134.063 -92.4765 123.581 1247.87 212.836 -120.03 229.371 1783.27 ENERGY: 555 2749.2819 5055.3929 6381.5247 29.8265 -93382.7437 5314.9384 0.0000 0.0000 0.0000 -73851.7793 0.0000 -73851.7793 -73851.7793 0.0000 1260.3951 1415.1647 389376.0663 1260.3951 1415.1647 LINE MINIMIZER BRACKET: DX 5.67551e-06 2.16477e-05 DU -0.259634 3.62961 DUDX -87653.2 -7779.18 367025 PRESSURE: 556 1113.38 142.494 -116.069 142.494 1105.43 199.128 -116.069 199.128 1564.3 GPRESSURE: 556 1216.02 133.952 -89.6524 123.244 1246.74 212.842 -117.34 229.735 1787.2 ENERGY: 556 2749.1565 5055.1900 6381.4921 29.8332 -93383.7495 5316.3167 0.0000 0.0000 0.0000 -73851.7610 0.0000 -73851.7610 -73851.7610 0.0000 1261.0377 1416.6529 389376.0663 1261.0377 1416.6529 LINE MINIMIZER BRACKET: DX 5.67551e-06 2.16477e-06 DU -0.259634 0.0182657 DUDX -87653.2 -7779.18 24501.6 PRESSURE: 557 1112.96 142.697 -117.075 142.697 1106.11 199.019 -117.075 199.019 1562.57 GPRESSURE: 557 1214.74 134.035 -91.8119 123.5 1247.6 212.839 -119.397 229.459 1784.2 ENERGY: 557 2749.2515 5055.3441 6381.5169 29.8281 -93382.9849 5315.2630 0.0000 0.0000 0.0000 -73851.7813 0.0000 -73851.7813 -73851.7813 0.0000 1260.5450 1415.5138 389376.0663 1260.5450 1415.5138 LINE MINIMIZER BRACKET: DX 5.19214e-07 1.64555e-06 DU -0.00204922 0.0203149 DUDX -7779.18 -133.874 24501.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.57606e+06 TO 1576.06 PRESSURE: 558 1135.98 131.541 -78.904 131.541 1064.15 211.842 -78.904 211.842 1611.25 GPRESSURE: 558 1270.12 126.807 -11.7381 110.83 1201.69 224.266 -46.5897 250.154 1876.26 ENERGY: 558 2747.4251 5047.9937 6380.7511 29.9025 -93408.1962 5340.5443 0.0000 0.0000 0.0000 -73861.5795 0.0000 -73861.5795 -73861.5795 0.0000 1270.4607 1449.3536 389376.0663 1270.4607 1449.3536 PRESSURE: 559 1210.71 116.925 -3.1209 116.925 1027.52 222.161 -3.1209 222.161 1697.81 GPRESSURE: 559 1414.66 123.689 156.059 91.6041 1161.1 229.453 96.5081 274.159 2051.44 ENERGY: 559 2747.0471 5041.4729 6380.0039 29.9823 -93433.2103 5410.6470 0.0000 0.0000 0.0000 -73824.0570 0.0000 -73824.0570 -73824.0570 0.0000 1312.0152 1542.4001 389376.0663 1312.0152 1542.4001 LINE MINIMIZER BRACKET: DX 3.81e-05 3.81e-05 DU -9.79818 37.5225 DUDX -1.57606e+06 263006 1.84042e+06 PRESSURE: 560 1126.62 134.567 -91.2278 134.567 1074.24 208.793 -91.2278 208.793 1595.92 GPRESSURE: 560 1250.07 128.313 -37.9627 114.451 1212.76 221.821 -70.0323 244.702 1846.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 2747.7506 5049.7733 6380.9429 29.8832 -93401.8528 5330.8112 0.0000 0.0000 0.0000 -73862.6916 0.0000 -73862.6916 -73862.6916 0.0000 1265.5927 1436.5051 389376.0663 1265.5927 1436.5051 LINE MINIMIZER BRACKET: DX 2.84681e-05 9.63185e-06 DU -10.9103 1.11214 DUDX -1.57606e+06 -25299.4 263006 PRESSURE: 561 1127.43 134.28 -90.0875 134.28 1073.21 209.11 -90.0875 209.11 1597.37 GPRESSURE: 561 1251.86 128.16 -35.5536 114.113 1211.63 222.087 -67.8635 245.244 1849.44 ENERGY: 561 2747.7139 5049.5930 6380.9237 29.8851 -93402.4809 5331.6687 0.0000 0.0000 0.0000 -73862.6965 0.0000 -73862.6965 -73862.6965 0.0000 1266.0046 1437.6463 389376.0663 1266.0046 1437.6463 LINE MINIMIZER BRACKET: DX 9.63185e-07 8.66867e-06 DU -0.00485998 1.117 DUDX -25299.4 1935.19 263006 PRESSURE: 562 1127.32 134.32 -90.2464 134.32 1073.35 209.067 -90.2464 209.067 1597.16 GPRESSURE: 562 1251.61 128.182 -35.8898 114.16 1211.78 222.05 -68.166 245.17 1849.05 ENERGY: 562 2747.7189 5049.6179 6380.9264 29.8848 -93402.3959 5331.5484 0.0000 0.0000 0.0000 -73862.6995 0.0000 -73862.6995 -73862.6995 0.0000 1265.9444 1437.4840 389376.0663 1265.9444 1437.4840 LINE MINIMIZER BRACKET: DX 8.29683e-07 1.33503e-07 DU -0.00780961 0.00294963 DUDX -25299.4 -1860.15 1935.19 PRESSURE: 563 1127.33 134.316 -90.2305 134.316 1073.34 209.071 -90.2305 209.071 1597.18 GPRESSURE: 563 1251.64 128.179 -35.8562 114.156 1211.77 222.054 -68.1358 245.177 1849.09 ENERGY: 563 2747.7184 5049.6154 6380.9261 29.8849 -93402.4048 5331.5604 0.0000 0.0000 0.0000 -73862.6996 0.0000 -73862.6996 -73862.6996 0.0000 1265.9501 1437.4999 389376.0663 1265.9501 1437.4999 LINE MINIMIZER BRACKET: DX 1.33503e-08 1.20152e-07 DU -0.000139879 0.00308951 DUDX -1860.15 -1480.92 1935.19 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.21364e+06 TO 2213.64 PRESSURE: 564 1089.3 129.966 -143.53 129.966 1033.72 230.381 -143.53 230.381 1527.13 GPRESSURE: 564 1162.95 112.305 -151.603 111.801 1167.25 252.064 -181.819 261.646 1675.14 ENERGY: 564 2716.6014 5031.8862 6380.5082 29.6418 -93404.3303 5240.4525 0.0000 0.0000 0.0000 -74005.2401 0.0000 -74005.2401 -74005.2401 0.0000 1216.7169 1335.1128 389376.0663 1216.7169 1335.1128 PRESSURE: 565 1090.98 125.971 -147.989 125.971 1010.56 242.015 -147.989 242.015 1527.23 GPRESSURE: 565 1152.56 103.529 -165.043 106.607 1138.87 266.534 -196.266 275.968 1643.38 ENERGY: 565 2702.6482 5014.9172 6380.1063 29.4238 -93409.1445 5210.5906 0.0000 0.0000 0.0000 -74071.4584 0.0000 -74071.4584 -74071.4584 0.0000 1209.5915 1311.6031 389376.0663 1209.5915 1311.6031 PRESSURE: 566 1105.36 123.02 -149.946 123.02 992.238 255.223 -149.946 255.223 1549.46 GPRESSURE: 566 1154.43 92.4017 -169.886 99.5058 1109.99 281.526 -203.248 293.718 1628.17 ENERGY: 566 2723.9427 4983.0726 6379.3517 29.0516 -93422.8594 5188.1052 0.0000 0.0000 0.0000 -74119.3355 0.0000 -74119.3355 -74119.3355 0.0000 1215.6831 1297.5306 389376.0663 1215.6831 1297.5306 PRESSURE: 567 1131.09 120.612 -192.588 120.612 1025.97 265.817 -192.588 265.817 1606.04 GPRESSURE: 567 1178.43 78.5248 -194.159 90.5706 1117.98 297.225 -233.914 311.446 1665.77 ENERGY: 567 2905.6105 4932.8669 6378.0469 28.5043 -93454.8838 5212.3255 0.0000 0.0000 0.0000 -73997.5297 0.0000 -73997.5297 -73997.5297 0.0000 1254.3683 1320.7274 389376.0663 1254.3683 1320.7274 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -47.8771 121.806 DUDX -380506 -13947.1 381196 PRESSURE: 568 1108.29 122.97 -151.376 122.97 991.635 257.081 -151.376 257.081 1554.36 GPRESSURE: 568 1155.7 90.6962 -170.872 98.4519 1107.21 283.459 -204.702 296.141 1627.98 ENERGY: 568 2735.5561 4977.0193 6379.2088 28.9861 -93425.9419 5186.7089 0.0000 0.0000 0.0000 -74118.4626 0.0000 -74118.4626 -74118.4626 0.0000 1218.0935 1296.9601 389376.0663 1218.0935 1296.9601 LINE MINIMIZER BRACKET: DX 0.000256 5.12e-05 DU -47.8771 0.872958 DUDX -380506 -13947.1 48053.4 PRESSURE: 569 1106.03 122.994 -150.223 122.994 992.025 255.654 -150.223 255.654 1550.56 GPRESSURE: 569 1154.7 92.0039 -170.091 99.2575 1109.29 281.977 -203.556 294.284 1628.07 ENERGY: 569 2726.3552 4981.7017 6379.3193 29.0367 -93423.5435 5187.7169 0.0000 0.0000 0.0000 -74119.4138 0.0000 -74119.4138 -74119.4138 0.0000 1216.2045 1297.3527 389376.0663 1216.2045 1297.3527 LINE MINIMIZER BRACKET: DX 1.15187e-05 3.96813e-05 DU -0.0783054 0.951263 DUDX -13947.1 248.151 48053.4 LINE MINIMIZER REDUCING GRADIENT FROM 756917 TO 756.917 PRESSURE: 570 1094.14 122.168 -148.402 122.168 989.278 254.696 -148.402 254.696 1547.63 GPRESSURE: 570 1140.7 90.4967 -168.068 98.6389 1102.59 282.827 -201.673 295.256 1622.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 2719.8317 4967.1966 6378.6454 28.9395 -93437.2003 5180.0256 0.0000 0.0000 0.0000 -74162.5615 0.0000 -74162.5615 -74162.5615 0.0000 1210.3508 1288.4388 389376.0663 1210.3508 1288.4388 PRESSURE: 571 1082.96 121.921 -146.733 121.921 987.145 253.029 -146.733 253.029 1546.31 GPRESSURE: 571 1127.97 89.5371 -166.339 98.5023 1097.03 282.914 -200.224 295.365 1618.15 ENERGY: 571 2714.7970 4953.8320 6377.9846 28.8465 -93450.8784 5174.5599 0.0000 0.0000 0.0000 -74200.8585 0.0000 -74200.8585 -74200.8585 0.0000 1205.4738 1281.0520 389376.0663 1205.4738 1281.0520 PRESSURE: 572 1062.26 123.682 -144.447 123.682 985.662 246.694 -144.447 246.694 1548.29 GPRESSURE: 572 1105.94 89.8882 -164.445 100.477 1090.47 279.691 -199.447 291.984 1616.99 ENERGY: 572 2709.5327 4930.4481 6376.7041 28.6726 -93478.1835 5170.3513 0.0000 0.0000 0.0000 -74262.4746 0.0000 -74262.4746 -74262.4746 0.0000 1198.7375 1271.1351 389376.0663 1198.7375 1271.1351 PRESSURE: 573 1025.75 139.191 -144.936 139.191 1005.01 218.089 -144.936 218.089 1566.26 GPRESSURE: 573 1074.57 103.157 -168.356 118.76 1109.34 253.576 -208.246 266.651 1637.7 ENERGY: 573 2720.4825 4896.5978 6374.3184 28.3721 -93532.8115 5191.6257 0.0000 0.0000 0.0000 -74321.4150 0.0000 -74321.4150 -74321.4150 0.0000 1199.0077 1273.8711 389376.0663 1199.0077 1273.8711 PRESSURE: 574 963.502 51.8091 -153.889 51.8091 4972.89 656.665 -153.889 656.665 1627.07 GPRESSURE: 574 1115.89 -81.3741 -252.435 -3123.97 8712.91 3676.3 -596.228 1148.05 2056.21 ENERGY: 574 2844.3127 4877.9661 6370.2921 27.9548 -93653.2847 7118.8807 0.0000 0.0000 0.0000 -72413.8783 0.0000 -72413.8783 -72413.8783 0.0000 2521.1525 3961.6699 389376.0663 2521.1525 3961.6699 LINE MINIMIZER BRACKET: DX 0.000677133 0.00135427 DU -58.9404 1907.54 DUDX -151778 -19642.5 1.30518e+07 PRESSURE: 575 1018.84 144.339 -145.45 144.339 1015.66 210.267 -145.45 210.267 1570.49 GPRESSURE: 575 1069.87 107.869 -169.917 124.665 1122.22 245.86 -211.103 259.459 1643.73 ENERGY: 575 2726.4397 4891.8337 6373.8705 28.3194 -93543.8136 5201.2215 0.0000 0.0000 0.0000 -74322.1288 0.0000 -74322.1288 -74322.1288 0.0000 1201.6615 1278.6051 389376.0663 1201.6615 1278.6051 LINE MINIMIZER BRACKET: DX 0.000135427 0.00121884 DU -0.713782 1908.25 DUDX -19642.5 9414.58 1.30518e+07 PRESSURE: 576 1021.05 142.645 -145.299 142.645 1011.86 212.787 -145.299 212.787 1569.15 GPRESSURE: 576 1071.33 106.322 -169.423 122.764 1117.59 248.317 -210.186 261.752 1641.78 ENERGY: 576 2724.3858 4893.2893 6374.0130 28.3360 -93540.2933 5197.9270 0.0000 0.0000 0.0000 -74322.3422 0.0000 -74322.3422 -74322.3422 0.0000 1200.6868 1276.8991 389376.0663 1200.6868 1276.8991 LINE MINIMIZER BRACKET: DX 9.2016e-05 4.34105e-05 DU -0.927211 0.213429 DUDX -19642.5 -110.218 9414.58 LINE MINIMIZER REDUCING GRADIENT FROM 1.20062e+06 TO 1200.62 PRESSURE: 577 1030.87 71.9688 -107.916 71.9688 1190.56 304.779 -107.916 304.779 1493.5 GPRESSURE: 577 1079.83 25.7686 -133.612 -87.1966 1432.99 477.4 -191.696 397.954 1585.66 ENERGY: 577 2716.9044 4862.7588 6371.2801 27.6532 -93602.2923 5242.6384 0.0000 0.0000 0.0000 -74381.0574 0.0000 -74381.0574 -74381.0574 0.0000 1238.3132 1366.1569 389376.0663 1238.3132 1366.1569 PRESSURE: 578 1145.26 628.483 -182.781 628.483 76432.6 1395.78 -182.781 1395.78 1559.19 GPRESSURE: 578 837.589 1007.65 135.15 -31155.4 112906 31353.7 -616.41 1881.2 1982.58 ENERGY: 578 2748.3688 4845.6476 6369.1900 28.1210 -93696.9089 40415.3178 0.0000 0.0000 0.0000 -39290.2637 0.0000 -39290.2637 -39290.2637 0.0000 26379.0021 38575.4531 389376.0663 26379.0021 38575.4531 LINE MINIMIZER BRACKET: DX 0.000371636 0.000371636 DU -58.7152 35090.8 DUDX -1.20062e+06 1.08672e+06 2.66499e+08 PRESSURE: 579 1023.12 106.614 -114.409 106.614 1012 252.886 -114.409 252.886 1506.76 GPRESSURE: 579 1067.87 66.2293 -135.611 65.7212 1123.31 311.798 -174.778 316.074 1575.32 ENERGY: 579 2714.7549 4874.3541 6372.4086 27.8190 -93572.7595 5163.8578 0.0000 0.0000 0.0000 -74419.5651 0.0000 -74419.5651 -74419.5651 0.0000 1180.6224 1255.5006 389376.0663 1180.6224 1255.5006 LINE MINIMIZER BRACKET: DX 0.000209404 0.000162232 DU -97.2228 38.5076 DUDX -1.20062e+06 -220097 1.08672e+06 PRESSURE: 580 1024.55 99.8111 -111.647 99.8111 1026.69 260.555 -111.647 260.555 1501.17 GPRESSURE: 580 1069.39 58.7324 -133.179 48.8409 1148.11 329.529 -174.044 327.231 1571.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 2714.5418 4871.3240 6372.1272 27.7598 -93579.4464 5168.1406 0.0000 0.0000 0.0000 -74425.5530 0.0000 -74425.5530 -74425.5530 0.0000 1184.1352 1263.1463 389376.0663 1184.1352 1263.1463 LINE MINIMIZER BRACKET: DX 3.90274e-05 0.000123205 DU -5.98793 44.4956 DUDX -220097 -78957.7 1.08672e+06 PRESSURE: 581 1025.05 97.5424 -110.929 97.5424 1033.42 263.299 -110.929 263.299 1499.7 GPRESSURE: 581 1070.01 56.1994 -132.63 42.1802 1159.48 336.588 -174.251 331.333 1571.45 ENERGY: 581 2714.5729 4870.3994 6372.0396 27.7436 -93581.6127 5170.6636 0.0000 0.0000 0.0000 -74426.1935 0.0000 -74426.1935 -74426.1935 0.0000 1186.0568 1266.9795 389376.0663 1186.0568 1266.9795 LINE MINIMIZER BRACKET: DX 1.23205e-05 0.000110884 DU -0.640504 45.1361 DUDX -78957.7 -22885.5 1.08672e+06 PRESSURE: 582 1025.54 95.4365 -110.341 95.4365 1040.57 265.964 -110.341 265.964 1498.51 GPRESSURE: 582 1070.64 53.8292 -132.228 35.4493 1171.6 343.769 -174.64 335.366 1571.27 ENERGY: 582 2714.6407 4869.5803 6371.9613 27.7301 -93583.5821 5173.5273 0.0000 0.0000 0.0000 -74426.1424 0.0000 -74426.1424 -74426.1424 0.0000 1188.2050 1271.1727 389376.0663 1188.2050 1271.1727 LINE MINIMIZER BRACKET: DX 1.23205e-05 1.10884e-05 DU -0.640504 0.0511339 DUDX -78957.7 -22885.5 33977.2 PRESSURE: 583 1025.25 96.6791 -110.68 96.6791 1036.25 264.387 -110.68 264.387 1499.19 GPRESSURE: 583 1070.27 55.2293 -132.454 39.4759 1164.28 339.476 -174.391 332.973 1571.34 ENERGY: 583 2714.5965 4870.0571 6372.0070 27.7379 -93582.4333 5171.7828 0.0000 0.0000 0.0000 -74426.2521 0.0000 -74426.2521 -74426.2521 0.0000 1186.8964 1268.6298 389376.0663 1186.8964 1268.6298 LINE MINIMIZER BRACKET: DX 4.6144e-06 6.47402e-06 DU -0.0585478 0.109682 DUDX -22885.5 -19.849 33977.2 LINE MINIMIZER REDUCING GRADIENT FROM 912725 TO 912.725 PRESSURE: 584 1034.96 54.3998 -105.692 54.3998 1324.87 323.952 -105.692 323.952 1486.05 GPRESSURE: 584 1082.91 6.91827 -134.409 -199.862 1674.53 586.953 -203.481 433.542 1590.85 ENERGY: 584 2711.2331 4855.6574 6370.5346 27.6498 -93617.2204 5302.6026 0.0000 0.0000 0.0000 -74349.5428 0.0000 -74349.5428 -74349.5428 0.0000 1281.9620 1449.4277 389376.0663 1281.9620 1449.4277 LINE MINIMIZER BRACKET: DX 0 0.000178365 DU 0 76.7092 DUDX -912725 -912725 1.51278e+06 PRESSURE: 585 1027.82 84.8057 -107.342 84.8057 1079.5 276.817 -107.342 276.817 1491.69 GPRESSURE: 585 1072.18 42.7285 -130.105 -0.751187 1238.15 379.406 -176.596 352.832 1569.12 ENERGY: 585 2712.3761 4864.8368 6371.4927 27.6900 -93593.7471 5188.7049 0.0000 0.0000 0.0000 -74428.6466 0.0000 -74428.6466 -74428.6466 0.0000 1199.6713 1293.1515 389376.0663 1199.6713 1293.1515 LINE MINIMIZER BRACKET: DX 6.06193e-05 0.000117746 DU -2.39451 79.1037 DUDX -912725 116739 1.51278e+06 PRESSURE: 586 1026.77 89.4093 -108.391 89.4093 1059.68 271.656 -108.391 271.656 1494.13 GPRESSURE: 586 1071.23 47.655 -130.679 16.7922 1204.12 361.764 -175.128 344.452 1569.16 ENERGY: 586 2713.0732 4866.7478 6371.6832 27.7058 -93589.4644 5180.4320 0.0000 0.0000 0.0000 -74429.8224 0.0000 -74429.8224 -74429.8224 0.0000 1193.5256 1281.5042 389376.0663 1193.5256 1281.5042 LINE MINIMIZER BRACKET: DX 3.79726e-05 2.26467e-05 DU -3.57033 1.17582 DUDX -912725 -7936.42 116739 PRESSURE: 587 1026.86 88.957 -108.272 88.957 1061.44 272.137 -108.272 272.137 1493.88 GPRESSURE: 587 1071.31 47.176 -130.602 15.1931 1207.13 363.355 -175.234 345.228 1569.12 ENERGY: 587 2712.9964 4866.5546 6371.6641 27.7041 -93589.8882 5181.1418 0.0000 0.0000 0.0000 -74429.8273 0.0000 -74429.8273 -74429.8273 0.0000 1194.0584 1282.5183 389376.0663 1194.0584 1282.5183 LINE MINIMIZER BRACKET: DX 2.26467e-06 2.0382e-05 DU -0.00493602 1.18075 DUDX -7936.42 3436.77 116739 PRESSURE: 588 1026.83 89.0949 -108.307 89.0949 1060.89 271.988 -108.307 271.988 1493.95 GPRESSURE: 588 1071.28 47.3222 -130.624 15.6848 1206.2 362.864 -175.2 344.988 1569.13 ENERGY: 588 2713.0197 4866.6136 6371.6699 27.7046 -93589.7593 5180.9220 0.0000 0.0000 0.0000 -74429.8294 0.0000 -74429.8294 -74429.8294 0.0000 1193.8927 1282.2039 389376.0663 1193.8927 1282.2039 LINE MINIMIZER BRACKET: DX 1.57177e-06 6.92901e-07 DU -0.00697677 0.00204075 DUDX -7936.42 -65.7473 3436.77 LINE MINIMIZER REDUCING GRADIENT FROM 1.11225e+06 TO 1112.25 PRESSURE: 589 1028.42 81.6751 -105.403 81.6751 1092.28 279.15 -105.403 279.15 1488.4 GPRESSURE: 589 1071.87 38.9771 -128.954 -14.2595 1262.14 391.314 -176.86 357.869 1567.4 ENERGY: 589 2711.2539 4863.1482 6371.2418 27.6808 -93598.3554 5193.8780 0.0000 0.0000 0.0000 -74431.1527 0.0000 -74431.1527 -74431.1527 0.0000 1203.0328 1300.4708 389376.0663 1203.0328 1300.4708 PRESSURE: 590 1030.38 73.6689 -103.239 73.6689 1139.8 288.175 -103.239 288.175 1484.1 GPRESSURE: 590 1073.39 29.6413 -128.484 -55.6384 1346.93 431.818 -180.904 374.28 1568.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 2710.0630 4859.8564 6370.8206 27.6636 -93607.1509 5215.2604 0.0000 0.0000 0.0000 -74423.4869 0.0000 -74423.4869 -74423.4869 0.0000 1218.0935 1329.6321 389376.0663 1218.0935 1329.6321 LINE MINIMIZER BRACKET: DX 3.10035e-05 3.10035e-05 DU -1.32338 7.6658 DUDX -1.11225e+06 87683.4 422858 PRESSURE: 591 1027.86 84.2236 -106.291 84.2236 1080.22 276.575 -106.291 276.575 1490.12 GPRESSURE: 591 1071.59 41.8743 -129.381 -3.14794 1240.65 380.652 -176.049 353.213 1567.67 ENERGY: 591 2711.7831 4864.2943 6371.3850 27.6881 -93595.4359 5188.7089 0.0000 0.0000 0.0000 -74431.5765 0.0000 -74431.5765 -74431.5765 0.0000 1199.3969 1293.3024 389376.0663 1199.3969 1293.3024 LINE MINIMIZER BRACKET: DX 2.05773e-05 1.04262e-05 DU -1.74718 0.423798 DUDX -1.11225e+06 -3804.24 87683.4 PRESSURE: 592 1027.91 83.9699 -106.2 83.9699 1081.35 276.822 -106.2 276.822 1489.94 GPRESSURE: 592 1071.61 41.5877 -129.334 -4.20856 1242.66 381.661 -176.12 353.66 1567.63 ENERGY: 592 2711.7273 4864.1788 6371.3706 27.6873 -93595.7276 5189.1862 0.0000 0.0000 0.0000 -74431.5774 0.0000 -74431.5774 -74431.5774 0.0000 1199.7320 1293.9678 389376.0663 1199.7320 1293.9678 LINE MINIMIZER BRACKET: DX 1.04262e-06 9.38356e-06 DU -0.000878852 0.424677 DUDX -3804.24 4951.7 87683.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.34203e+06 TO 1342.03 PRESSURE: 593 1028.41 80.7081 -104.588 80.7081 1094.51 279.179 -104.588 279.179 1486.82 GPRESSURE: 593 1071.44 37.9524 -128.33 -17.4679 1266.68 393.38 -176.446 358.423 1566 ENERGY: 593 2710.6693 4862.3371 6371.1369 27.6781 -93600.1851 5194.4622 0.0000 0.0000 0.0000 -74433.9014 0.0000 -74433.9014 -74433.9014 0.0000 1203.2459 1301.3707 389376.0663 1203.2459 1301.3707 PRESSURE: 594 1029.01 77.4171 -103.145 77.4171 1110.03 281.693 -103.145 281.693 1483.94 GPRESSURE: 594 1071.46 34.237 -127.573 -32.3083 1294.91 406.71 -177.146 363.526 1564.84 ENERGY: 594 2709.7642 4860.5453 6370.9052 27.6701 -93604.6935 5201.0613 0.0000 0.0000 0.0000 -74434.7475 0.0000 -74434.7475 -74434.7475 0.0000 1207.6587 1310.4034 389376.0663 1207.6587 1310.4034 PRESSURE: 595 1030.38 70.6042 -100.638 70.6042 1149.7 287.257 -100.638 287.257 1478.92 GPRESSURE: 595 1072.02 26.37 -126.691 -67.9994 1366.83 439.323 -179.587 374.894 1563.98 ENERGY: 595 2708.4088 4857.1120 6370.4474 27.6580 -93613.8101 5218.8360 0.0000 0.0000 0.0000 -74431.3481 0.0000 -74431.3481 -74431.3481 0.0000 1219.6669 1334.2770 389376.0663 1219.6669 1334.2770 LINE MINIMIZER BRACKET: DX 1.17445e-05 2.3489e-05 DU -0.846036 3.39939 DUDX -136359 -4477.38 302047 PRESSURE: 596 1029.12 76.7493 -102.859 76.7493 1113.46 282.216 -102.859 282.216 1483.4 GPRESSURE: 596 1071.47 33.4768 -127.434 -35.4958 1301.12 409.593 -177.315 364.591 1564.68 ENERGY: 596 2709.6014 4860.1930 6370.8590 27.6686 -93605.5970 5202.5522 0.0000 0.0000 0.0000 -74434.7228 0.0000 -74434.7228 -74434.7228 0.0000 1208.6622 1312.4274 389376.0663 1208.6622 1312.4274 LINE MINIMIZER BRACKET: DX 1.17445e-05 2.3489e-06 DU -0.846036 0.0246993 DUDX -136359 -4477.38 23442.5 PRESSURE: 597 1029.02 77.3175 -103.102 77.3175 1110.54 281.771 -103.102 281.771 1483.85 GPRESSURE: 597 1071.46 34.1238 -127.552 -32.7795 1295.82 407.136 -177.171 363.685 1564.82 ENERGY: 597 2709.7395 4860.4926 6370.8983 27.6699 -93604.8296 5201.2801 0.0000 0.0000 0.0000 -74434.7493 0.0000 -74434.7493 -74434.7493 0.0000 1207.8046 1310.6994 389376.0663 1207.8046 1310.6994 LINE MINIMIZER BRACKET: DX 3.50737e-07 1.99817e-06 DU -0.00179847 0.0264978 DUDX -4477.38 -345.094 23442.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.79205e+06 TO 1792.05 PRESSURE: 598 1029.31 74.4735 -101.391 74.4735 1122.21 282.767 -101.391 282.767 1480.51 GPRESSURE: 598 1070.98 30.901 -126.505 -44.9331 1317.85 416.796 -177.045 366.509 1562.56 ENERGY: 598 2708.7665 4858.6774 6370.6461 27.6634 -93609.6527 5206.0237 0.0000 0.0000 0.0000 -74437.8756 0.0000 -74437.8756 -74437.8756 0.0000 1210.6791 1317.1313 389376.0663 1210.6791 1317.1313 PRESSURE: 599 1029.65 71.6757 -99.8243 71.6757 1135.37 283.692 -99.8243 283.692 1477.37 GPRESSURE: 599 1070.64 27.6986 -125.658 -57.9894 1342.53 427.272 -177.129 369.292 1560.6 ENERGY: 599 2707.9613 4856.9146 6370.3961 27.6580 -93614.5320 5211.6672 0.0000 0.0000 0.0000 -74439.9347 0.0000 -74439.9347 -74439.9347 0.0000 1214.1281 1324.5897 389376.0663 1214.1281 1324.5897 PRESSURE: 600 1030.54 66.1343 -97.0284 66.1343 1166.63 285.383 -97.0284 285.383 1471.6 GPRESSURE: 600 1070.42 21.2523 -124.475 -87.3142 1400.83 451.111 -177.778 374.757 1557.46 TIMING: 600 CPU: 103.66, 0.165521/step Wall: 103.66, 0.165521/step, 0.156325 hours remaining, 2581.316406 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: 600 2706.8511 4853.5470 6369.9024 27.6507 -93624.4155 5225.8498 0.0000 0.0000 0.0000 -74440.6146 0.0000 -74440.6146 -74440.6146 0.0000 1222.9245 1342.9035 389376.0663 1222.9245 1342.9035 PRESSURE: 601 1033.1 55.0848 -92.6359 55.0848 1253.39 287.762 -92.6359 287.762 1461.76 GPRESSURE: 601 1071.86 7.89539 -124.067 -162.535 1561.54 513.303 -180.446 384.508 1553.53 ENERGY: 601 2706.6126 4847.4509 6368.9398 27.6505 -93644.6129 5267.5722 0.0000 0.0000 0.0000 -74426.3868 0.0000 -74426.3868 -74426.3868 0.0000 1249.4178 1395.6437 389376.0663 1249.4178 1395.6437 LINE MINIMIZER BRACKET: DX 1.76139e-05 3.52279e-05 DU -0.679849 14.2277 DUDX -171442 97856 734116 PRESSURE: 602 1030.18 68.1213 -97.9723 68.1213 1154.62 284.807 -97.9723 284.807 1473.6 GPRESSURE: 602 1070.42 23.5808 -124.814 -76.2583 1378.46 442.088 -177.468 372.823 1558.48 ENERGY: 602 2707.1727 4854.7302 6370.0784 27.6528 -93620.8533 5220.3012 0.0000 0.0000 0.0000 -74440.9179 0.0000 -74440.9179 -74440.9179 0.0000 1219.4645 1335.7869 389376.0663 1219.4645 1335.7869 LINE MINIMIZER BRACKET: DX 1.12981e-05 6.31583e-06 DU -0.983146 0.303297 DUDX -171442 -1816.32 97856 PRESSURE: 603 1030.21 67.9199 -97.877 67.9199 1155.77 284.87 -97.877 284.87 1473.39 GPRESSURE: 603 1070.41 23.3461 -124.778 -77.3384 1380.61 442.97 -177.497 373.022 1558.37 ENERGY: 603 2707.1367 4854.6107 6370.0608 27.6526 -93621.2136 5220.8322 0.0000 0.0000 0.0000 -74440.9207 0.0000 -74440.9207 -74440.9207 0.0000 1219.7898 1336.4653 389376.0663 1219.7898 1336.4653 LINE MINIMIZER BRACKET: DX 6.31583e-07 5.68424e-06 DU -0.00287834 0.306176 DUDX -1816.32 7988.12 97856 PRESSURE: 604 1030.19 67.984 -97.9061 67.984 1155.4 284.851 -97.9061 284.851 1473.46 GPRESSURE: 604 1070.41 23.4209 -124.788 -76.9938 1379.92 442.689 -177.486 372.959 1558.41 ENERGY: 604 2707.1481 4854.6487 6370.0664 27.6527 -93621.1015 5220.6626 0.0000 0.0000 0.0000 -74440.9232 0.0000 -74440.9232 -74440.9232 0.0000 1219.6832 1336.2460 389376.0663 1219.6832 1336.2460 LINE MINIMIZER BRACKET: DX 4.30508e-07 2.01075e-07 DU -0.005293 0.00241466 DUDX -1816.32 4862.54 7988.12 PRESSURE: 605 1030.19 68.0033 -97.9155 68.0033 1155.29 284.845 -97.9155 284.845 1473.48 GPRESSURE: 605 1070.41 23.4433 -124.791 -76.8897 1379.72 442.604 -177.484 372.94 1558.42 ENERGY: 605 2707.1515 4854.6602 6370.0681 27.6527 -93621.0670 5220.6112 0.0000 0.0000 0.0000 -74440.9232 0.0000 -74440.9232 -74440.9232 0.0000 1219.6515 1336.1801 389376.0663 1219.6515 1336.1801 LINE MINIMIZER BRACKET: DX 3.69503e-07 6.10048e-08 DU -0.00537009 7.709e-05 DUDX -1816.32 3915.09 4862.54 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.72168e+06 TO 2721.68 PRESSURE: 606 1035.27 73.0003 -102.61 73.0003 1004.07 262.014 -102.61 262.014 1466.54 GPRESSURE: 606 1058.97 45.0048 -114.407 47.1667 1077.64 301.906 -152.973 314.185 1526.49 ENERGY: 606 2644.3208 4848.8272 6369.6934 27.6513 -93615.3688 5133.4938 0.0000 0.0000 0.0000 -74591.3824 0.0000 -74591.3824 -74591.3824 0.0000 1168.6236 1221.0356 389376.0663 1168.6236 1221.0356 PRESSURE: 607 1042.72 72.9477 -109.178 72.9477 1002.77 264.12 -109.178 264.12 1464.23 GPRESSURE: 607 1055.37 53.8019 -110.448 59.4389 1055.07 289.305 -148.492 305.467 1518.26 ENERGY: 607 2608.3748 4844.3158 6369.3254 27.6527 -93614.3553 5123.6936 0.0000 0.0000 0.0000 -74640.9931 0.0000 -74640.9931 -74640.9931 0.0000 1169.9054 1209.5645 389376.0663 1169.9054 1209.5645 PRESSURE: 608 1063.97 83.4002 -121.351 83.4002 1010.92 265.468 -121.351 265.468 1459.15 GPRESSURE: 608 1059.26 72.7696 -103.647 77.3544 1050.5 282.26 -141.495 299.683 1509.34 ENERGY: 608 2600.7052 4844.0326 6368.6091 27.6656 -93618.1774 5125.8246 0.0000 0.0000 0.0000 -74651.3402 0.0000 -74651.3402 -74651.3402 0.0000 1178.0107 1206.3658 389376.0663 1178.0107 1206.3658 PRESSURE: 609 1144 159.068 -106.78 159.068 1055.31 273.644 -106.78 273.644 1463.06 GPRESSURE: 609 1143.77 148.707 -69.7464 165.366 1100.19 306.809 -86.9714 340.242 1538.21 ENERGY: 609 2642.1613 4892.1717 6367.2512 27.7431 -93629.8712 5207.0987 0.0000 0.0000 0.0000 -74493.4451 0.0000 -74493.4451 -74493.4451 0.0000 1220.7905 1260.7212 389376.0663 1220.7905 1260.7212 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -10.3471 157.895 DUDX -248443 145450 219560 PRESSURE: 610 1054.54 76.9048 -117.07 76.9048 1008.55 266.005 -117.07 266.005 1461.35 GPRESSURE: 610 1055.77 64.4342 -106.431 69.2905 1050.31 284.108 -144.457 300.983 1511.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 2595.5138 4842.0981 6368.8863 27.6588 -93616.1726 5122.8790 0.0000 0.0000 0.0000 -74659.1366 0.0000 -74659.1366 -74659.1366 0.0000 1174.8148 1206.0217 389376.0663 1174.8148 1206.0217 LINE MINIMIZER BRACKET: DX 0.000155835 0.000100165 DU -18.1435 7.79639 DUDX -248443 6796.81 145450 PRESSURE: 611 1053.21 76.2005 -116.335 76.2005 1008.08 265.96 -116.335 265.96 1461.67 GPRESSURE: 611 1055.47 63.2653 -106.844 68.1915 1050.46 284.484 -144.882 301.289 1512.5 ENERGY: 611 2595.5134 4842.0820 6368.9298 27.6580 -93615.9080 5122.6587 0.0000 0.0000 0.0000 -74659.0662 0.0000 -74659.0662 -74659.0662 0.0000 1174.3193 1206.1425 389376.0663 1174.3193 1206.1425 LINE MINIMIZER BRACKET: DX 1.55835e-05 0.000100165 DU -0.0703604 7.79639 DUDX -16513 6796.81 145450 PRESSURE: 612 1054.13 76.6871 -116.85 76.6871 1008.42 265.996 -116.85 265.996 1461.45 GPRESSURE: 612 1055.67 64.0818 -106.554 68.9587 1050.35 284.219 -144.585 301.073 1512.14 ENERGY: 612 2595.4876 4842.0864 6368.8994 27.6585 -93616.0910 5122.8062 0.0000 0.0000 0.0000 -74659.1530 0.0000 -74659.1530 -74659.1530 0.0000 1174.6668 1206.0538 389376.0663 1174.6668 1206.0538 LINE MINIMIZER BRACKET: DX 1.09018e-05 4.68171e-06 DU -0.086736 0.0163757 DUDX -16513 -158.008 6796.81 LINE MINIMIZER REDUCING GRADIENT FROM 277340 TO 277.34 PRESSURE: 613 1052.73 77.5976 -118.31 77.5976 998.757 260.216 -118.31 260.216 1451.11 GPRESSURE: 613 1052.5 64.1669 -105.989 68.7217 1039.79 279.407 -144.01 296.837 1504.36 ENERGY: 613 2589.6446 4835.8634 6368.2889 27.6638 -93626.2094 5115.8897 0.0000 0.0000 0.0000 -74688.8590 0.0000 -74688.8590 -74688.8590 0.0000 1167.5319 1198.8864 389376.0663 1167.5319 1198.8864 PRESSURE: 614 1050.02 78.1493 -119.863 78.1493 989.085 254.6 -119.863 254.6 1440.86 GPRESSURE: 614 1049.19 64.1715 -105.557 68.3668 1029.64 274.864 -143.588 292.874 1497.04 ENERGY: 614 2586.8751 4830.0801 6367.6875 27.6735 -93636.3524 5109.3791 0.0000 0.0000 0.0000 -74714.6571 0.0000 -74714.6571 -74714.6571 0.0000 1159.9872 1191.9576 389376.0663 1159.9872 1191.9576 PRESSURE: 615 1040.83 78.0981 -123.201 78.0981 969.503 244.095 -123.201 244.095 1420.6 GPRESSURE: 615 1042.33 63.8564 -104.962 67.2712 1010.28 266.89 -143.149 286.046 1483.55 ENERGY: 615 2590.6494 4819.7750 6366.5113 27.7052 -93656.5068 5097.3410 0.0000 0.0000 0.0000 -74754.5248 0.0000 -74754.5248 -74754.5248 0.0000 1143.6438 1178.7227 389376.0663 1143.6438 1178.7227 PRESSURE: 616 1008.19 71.8403 -130.684 71.8403 929.009 227.177 -130.684 227.177 1378.81 GPRESSURE: 616 1028.61 60.1603 -104.091 62.1945 975.212 256.387 -143.932 278.682 1457.66 ENERGY: 616 2635.3729 4804.1211 6364.2603 27.8105 -93696.0921 5076.3967 0.0000 0.0000 0.0000 -74788.1306 0.0000 -74788.1306 -74788.1306 0.0000 1105.3338 1153.8243 389376.0663 1105.3338 1153.8243 PRESSURE: 617 920.588 12.4609 -166.919 12.4609 858.867 221.452 -166.919 221.452 1296.15 GPRESSURE: 617 1046.04 7.79172 -109.865 10.9947 948.217 255.899 -179.312 309.821 1406.25 ENERGY: 617 2864.3024 4795.6184 6360.1271 28.1381 -93772.8224 5072.1725 0.0000 0.0000 0.0000 -74652.4638 0.0000 -74652.4638 -74652.4638 0.0000 1025.2028 1133.5017 389376.0663 1025.2028 1133.5017 LINE MINIMIZER BRACKET: DX 0.000871874 0.00174375 DU -33.6058 135.667 DUDX -73674.3 -3178.11 177166 PRESSURE: 618 999.757 69.3465 -132.439 69.3465 920.817 224.66 -132.439 224.66 1370.07 GPRESSURE: 618 1026.31 58.5797 -103.981 60.4404 969.025 255.235 -144.555 278.568 1452.29 ENERGY: 618 2650.1547 4801.8112 6363.8256 27.8373 -93703.8578 5072.8146 0.0000 0.0000 0.0000 -74787.4145 0.0000 -74787.4145 -74787.4145 0.0000 1096.8807 1149.2107 389376.0663 1096.8807 1149.2107 LINE MINIMIZER BRACKET: DX 0.000871874 0.000174375 DU -33.6058 0.716152 DUDX -73674.3 -3178.11 11280.3 PRESSURE: 619 1006.41 71.3314 -131.058 71.3314 927.225 226.597 -131.058 226.597 1376.93 GPRESSURE: 619 1028.1 59.8416 -104.066 61.835 973.835 256.107 -144.052 278.61 1456.51 ENERGY: 619 2638.4344 4803.5929 6364.1651 27.8162 -93697.7777 5075.5920 0.0000 0.0000 0.0000 -74788.1771 0.0000 -74788.1771 -74788.1771 0.0000 1103.5203 1152.8141 389376.0663 1103.5203 1152.8141 LINE MINIMIZER BRACKET: DX 3.80354e-05 0.000136339 DU -0.0464834 0.762636 DUDX -3178.11 -46.772 11280.3 LINE MINIMIZER REDUCING GRADIENT FROM 427594 TO 427.594 PRESSURE: 620 968.118 64.8949 -117.803 64.8949 893.28 240.433 -117.803 240.433 1357.03 GPRESSURE: 620 996.161 48.3588 -94.4283 53.0579 954.146 262.849 -141.296 294.17 1422.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 2612.3692 4788.4333 6361.7383 27.9417 -93740.5479 5058.6552 0.0000 0.0000 0.0000 -74891.4102 0.0000 -74891.4102 -74891.4102 0.0000 1072.8107 1124.4037 389376.0663 1072.8107 1124.4037 PRESSURE: 621 954.708 33.519 -123.845 33.519 878.714 270.042 -123.845 270.042 1346.31 GPRESSURE: 621 1009.98 -1.15222 -90.9638 8.4997 969.331 273.266 -168.506 334.348 1394.65 ENERGY: 621 2603.9123 4779.6710 6359.3667 28.1757 -93783.3194 5074.6963 0.0000 0.0000 0.0000 -74937.4973 0.0000 -74937.4973 -74937.4973 0.0000 1059.9089 1124.6562 389376.0663 1059.9089 1124.6562 PRESSURE: 622 1829.63 -508.654 -591.779 -508.654 1073.57 551.667 -591.779 551.667 1558.59 GPRESSURE: 622 2459.41 -989.261 -83.9362 -821.981 1462.85 284.401 -938.356 860.954 1348.22 ENERGY: 622 2643.1028 4780.6768 6354.7983 29.1263 -93872.3799 5763.8440 0.0000 0.0000 0.0000 -74300.8316 0.0000 -74300.8316 -74300.8316 0.0000 1487.2600 1756.8247 389376.0663 1487.2600 1756.8247 LINE MINIMIZER BRACKET: DX 0.00040567 0.00081134 DU -46.0871 636.666 DUDX -200085 1872.59 2.39694e+06 PRESSURE: 623 953.217 39.0018 -121.349 39.0018 878.503 265.685 -121.349 265.685 1346.22 GPRESSURE: 623 1003.95 7.35895 -90.8533 16.4517 964.931 271.944 -162.847 328.091 1397.04 ENERGY: 623 2603.9440 4780.2624 6359.6014 28.1465 -93778.9980 5070.0861 0.0000 0.0000 0.0000 -74936.9577 0.0000 -74936.9577 -74936.9577 0.0000 1059.3119 1121.9737 389376.0663 1059.3119 1121.9737 LINE MINIMIZER BRACKET: DX 4.0567e-05 0.00081134 DU -0.539633 636.666 DUDX -27707.1 1872.59 2.39694e+06 PRESSURE: 624 954.514 34.1071 -123.566 34.1071 878.67 269.584 -123.566 269.584 1346.27 GPRESSURE: 624 1009.31 -0.242629 -90.9461 9.35262 968.851 273.128 -167.894 333.687 1394.88 ENERGY: 624 2603.9072 4779.7274 6359.3902 28.1727 -93782.8890 5074.1912 0.0000 0.0000 0.0000 -74937.5003 0.0000 -74937.5003 -74937.5003 0.0000 1059.8180 1124.3460 389376.0663 1059.8180 1124.3460 LINE MINIMIZER BRACKET: DX 3.65103e-05 4.0567e-06 DU -0.542594 0.00296149 DUDX -27707.1 -1226.81 1872.59 PRESSURE: 625 954.573 33.9232 -123.655 33.9232 878.682 269.728 -123.655 269.728 1346.28 GPRESSURE: 625 1009.52 -0.526711 -90.9543 9.08623 968.999 273.172 -168.088 333.894 1394.81 ENERGY: 625 2603.9086 4779.7096 6359.3828 28.1737 -93783.0249 5074.3484 0.0000 0.0000 0.0000 -74937.5017 0.0000 -74937.5017 -74937.5017 0.0000 1059.8448 1124.4412 389376.0663 1059.8448 1124.4412 LINE MINIMIZER BRACKET: DX 1.27165e-06 2.78506e-06 DU -0.00143223 0.00439372 DUDX -1226.81 -258.614 1872.59 LINE MINIMIZER REDUCING GRADIENT FROM 375240 TO 375.24 PRESSURE: 626 939.668 31.6216 -102.592 31.6216 828.222 265.323 -102.592 265.323 1317.21 GPRESSURE: 626 983.979 13.6769 -79.3695 20.4408 916.865 270.409 -146.089 316.495 1357.34 ENERGY: 626 2595.0984 4769.4004 6356.7110 28.0164 -93834.3561 5044.7665 0.0000 0.0000 0.0000 -75040.3633 0.0000 -75040.3633 -75040.3633 0.0000 1028.3676 1086.0607 389376.0663 1028.3676 1086.0607 PRESSURE: 627 916.496 35.2437 -73.6511 35.2437 774.014 259.905 -73.6511 259.905 1288.08 GPRESSURE: 627 965.24 32.0808 -62.1254 36.6923 868.166 269.408 -113.654 304.543 1328.7 ENERGY: 627 2616.3334 4766.2893 6354.0985 27.8673 -93886.0595 5021.5121 0.0000 0.0000 0.0000 -75099.9590 0.0000 -75099.9590 -75099.9590 0.0000 992.8635 1054.0355 389376.0663 992.8635 1054.0355 PRESSURE: 628 894.686 36.1407 27.1522 36.1407 670.186 239.917 27.1522 239.917 1274.33 GPRESSURE: 628 1020.85 84.3634 22.4921 47.8756 789.518 257.246 23.4419 305.059 1339.69 ENERGY: 628 2746.0322 4782.3832 6349.0540 27.5945 -93991.1834 5044.4249 0.0000 0.0000 0.0000 -75041.6946 0.0000 -75041.6946 -75041.6946 0.0000 946.4005 1050.0196 389376.0663 946.4005 1050.0196 LINE MINIMIZER BRACKET: DX 0.000380131 0.000760263 DU -59.5957 58.2644 DUDX -216191 -92652.5 282381 PRESSURE: 629 902.999 37.8335 -53.4273 37.8335 744.217 256.918 -53.4273 256.918 1275.77 GPRESSURE: 629 962.136 44.5292 -48.0451 44.834 844.419 269.046 -88.9534 301.494 1319.9 ENERGY: 629 2640.4785 4767.6934 6352.6941 27.7891 -93914.5712 5015.0136 0.0000 0.0000 0.0000 -75110.9024 0.0000 -75110.9024 -75110.9024 0.0000 974.3300 1042.1508 389376.0663 974.3300 1042.1508 LINE MINIMIZER BRACKET: DX 0.000208046 0.000552216 DU -10.9434 69.2078 DUDX -92652.5 -10854.5 282381 PRESSURE: 630 899.784 38.394 -47.3537 38.394 736.383 256.023 -47.3537 256.023 1273.29 GPRESSURE: 630 962.85 48.0683 -43.4566 46.6357 838.467 268.812 -81.202 301.152 1318.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 2648.3513 4768.4418 6352.3243 27.7688 -93922.1729 5014.4507 0.0000 0.0000 0.0000 -75110.8359 0.0000 -75110.8359 -75110.8359 0.0000 969.8180 1040.0109 389376.0663 969.8180 1040.0109 LINE MINIMIZER BRACKET: DX 0.000208046 5.52216e-05 DU -10.9434 0.0664889 DUDX -92652.5 -10854.5 13063.9 PRESSURE: 631 901.535 38.0872 -50.7268 38.0872 740.698 256.529 -50.7268 256.529 1274.59 GPRESSURE: 631 962.375 46.1012 -46.0217 45.6599 841.735 268.957 -85.5279 301.321 1319.28 ENERGY: 631 2643.9464 4768.0106 6352.5275 27.7800 -93917.9862 5014.6904 0.0000 0.0000 0.0000 -75111.0312 0.0000 -75111.0312 -75111.0312 0.0000 972.2758 1041.1316 389376.0663 972.2758 1041.1316 LINE MINIMIZER BRACKET: DX 2.48539e-05 3.03677e-05 DU -0.128816 0.195305 DUDX -10854.5 -215.129 13063.9 LINE MINIMIZER REDUCING GRADIENT FROM 414055 TO 414.055 PRESSURE: 632 889.819 57.4206 -22.0225 57.4206 710.203 243.313 -22.0225 243.313 1252.4 GPRESSURE: 632 951.425 69.5467 -19.8572 58.5363 798.066 265.752 -41.0011 295.463 1303.86 ENERGY: 632 2627.8130 4763.7693 6349.7401 27.5363 -93977.2101 5006.4230 0.0000 0.0000 0.0000 -75201.9284 0.0000 -75201.9284 -75201.9284 0.0000 950.8067 1017.7850 389376.0663 950.8067 1017.7850 PRESSURE: 633 900.166 75.708 6.66821 75.708 687.868 228.905 6.66821 228.905 1236.13 GPRESSURE: 633 969.896 90.0393 5.15531 67.7908 766.205 259.081 1.91979 286.883 1301.54 ENERGY: 633 2619.1978 4763.0951 6347.0522 27.3228 -94037.2171 5024.1316 0.0000 0.0000 0.0000 -75256.4177 0.0000 -75256.4177 -75256.4177 0.0000 941.3874 1012.5464 389376.0663 941.3874 1012.5464 PRESSURE: 634 1180.49 152.564 36.467 152.564 687.481 187.81 36.467 187.81 1288.03 GPRESSURE: 634 1271.16 149.025 -1.25308 140.123 764.124 238.598 50.9078 223.382 1441.29 ENERGY: 634 2629.1546 4770.9138 6341.9632 26.9859 -94158.2447 5266.8146 0.0000 0.0000 0.0000 -75122.4125 0.0000 -75122.4125 -75122.4125 0.0000 1052.0011 1158.8580 389376.0663 1052.0011 1158.8580 LINE MINIMIZER BRACKET: DX 0.000318613 0.000637226 DU -54.4893 134.005 DUDX -235493 -95410.8 710786 PRESSURE: 635 912.646 82.793 14.822 82.793 683.24 224.072 14.822 224.072 1233.07 GPRESSURE: 635 985.549 96.6458 11.3938 72.1907 759.413 256.536 13.6556 282.39 1305.01 ENERGY: 635 2618.2290 4763.5515 6346.2334 27.2623 -94056.0774 5037.8552 0.0000 0.0000 0.0000 -75262.9462 0.0000 -75262.9462 -75262.9462 0.0000 942.9843 1016.6565 389376.0663 942.9843 1016.6565 LINE MINIMIZER BRACKET: DX 9.94392e-05 0.000537786 DU -6.52849 140.534 DUDX -95410.8 -33293.5 710786 PRESSURE: 636 922.265 87.1734 18.9792 87.1734 681.296 221.411 18.9792 221.411 1232.15 GPRESSURE: 636 996.917 100.438 14.2324 75.2704 756.518 255.148 19.5474 279.459 1308.24 ENERGY: 636 2618.0697 4763.9229 6345.7944 27.2308 -94066.2833 5047.5628 0.0000 0.0000 0.0000 -75263.7027 0.0000 -75263.7027 -75263.7027 0.0000 945.2366 1020.5587 389376.0663 945.2366 1020.5587 LINE MINIMIZER BRACKET: DX 5.37786e-05 0.000484008 DU -0.756516 141.29 DUDX -33293.5 6151.07 710786 PRESSURE: 637 920.632 86.482 18.3599 86.482 681.557 221.825 18.3599 221.825 1232.24 GPRESSURE: 637 995.018 99.8515 13.8296 74.7683 756.913 255.366 18.6734 279.937 1307.67 ENERGY: 637 2618.0771 4763.8609 6345.8610 27.2356 -94064.7414 5045.9696 0.0000 0.0000 0.0000 -75263.7373 0.0000 -75263.7373 -75263.7373 0.0000 944.8107 1019.8670 389376.0663 944.8107 1019.8670 LINE MINIMIZER BRACKET: DX 4.5598e-05 8.18061e-06 DU -0.791177 0.0346607 DUDX -33293.5 -155.697 6151.07 LINE MINIMIZER REDUCING GRADIENT FROM 800510 TO 800.51 PRESSURE: 638 876.415 115.374 -33.6853 115.374 645.79 230.133 -33.6853 230.133 1152.49 GPRESSURE: 638 927.154 104.293 -55.8497 110.527 722.334 271.721 -57.7186 258.544 1256.94 ENERGY: 638 2613.1620 4761.1971 6342.1782 27.0214 -94144.1233 5018.6408 0.0000 0.0000 0.0000 -75381.9238 0.0000 -75381.9238 -75381.9238 0.0000 891.5662 968.8082 389376.0663 891.5662 968.8082 PRESSURE: 639 867.443 142.454 -86.2159 142.454 611.761 234.575 -86.2159 234.575 1146.44 GPRESSURE: 639 924.308 133.54 -142.134 145.483 689.494 288.7 -105.581 243.093 1330.3 ENERGY: 639 2630.8935 4764.5518 6338.6854 26.8630 -94223.4595 5061.4220 0.0000 0.0000 0.0000 -75401.0438 0.0000 -75401.0438 -75401.0438 0.0000 875.2162 981.3670 389376.0663 875.2162 981.3670 PRESSURE: 640 1019.6 136.92 -405.701 136.92 490.775 366.032 -405.701 366.032 1788.39 GPRESSURE: 640 1113.08 192.655 -791.715 204.543 565.301 539.066 -228.677 180.58 2757.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 2738.4929 4788.5205 6332.2269 26.7354 -94385.1190 5563.5392 0.0000 0.0000 0.0000 -74935.6040 0.0000 -74935.6040 -74935.6040 0.0000 1099.5891 1478.7176 389376.0663 1099.5891 1478.7176 LINE MINIMIZER BRACKET: DX 0.00026302 0.000526039 DU -19.12 465.44 DUDX -259938 136781 2.08093e+06 PRESSURE: 641 866.346 133.228 -65.4607 133.228 623.076 232.181 -65.4607 232.181 1138.9 GPRESSURE: 641 919.473 121.816 -107.045 132.874 700.38 281.11 -88.9255 248.39 1288.76 ENERGY: 641 2622.5298 4762.8143 6339.8056 26.9082 -94197.4679 5039.0998 0.0000 0.0000 0.0000 -75406.3101 0.0000 -75406.3101 -75406.3101 0.0000 876.1082 969.5370 389376.0663 876.1082 969.5370 LINE MINIMIZER BRACKET: DX 0.000177148 8.5872e-05 DU -24.3863 5.26632 DUDX -259938 -8394.72 136781 PRESSURE: 642 866.249 134.147 -67.3329 134.147 621.969 232.352 -67.3329 232.352 1139.18 GPRESSURE: 642 919.689 122.914 -110.168 134.082 699.316 281.737 -90.5134 247.883 1292 ENERGY: 642 2623.2525 4762.9603 6339.6927 26.9034 -94200.0562 5040.9227 0.0000 0.0000 0.0000 -75406.3245 0.0000 -75406.3245 -75406.3245 0.0000 875.7991 970.3365 389376.0663 875.7991 970.3365 LINE MINIMIZER BRACKET: DX 8.5872e-06 7.72848e-05 DU -0.0143491 5.28067 DUDX -8394.72 5192.68 136781 PRESSURE: 643 866.273 133.802 -66.6196 133.802 622.389 232.287 -66.6196 232.287 1139.06 GPRESSURE: 643 919.593 122.5 -108.977 133.627 699.72 281.498 -89.9112 248.077 1290.75 ENERGY: 643 2622.9762 4762.9043 6339.7354 26.9052 -94199.0796 5040.2231 0.0000 0.0000 0.0000 -75406.3353 0.0000 -75406.3353 -75406.3353 0.0000 875.9082 970.0223 389376.0663 875.9082 970.0223 LINE MINIMIZER BRACKET: DX 5.33889e-06 3.24831e-06 DU -0.0251407 0.0107916 DUDX -8394.72 32.3095 5192.68 LINE MINIMIZER REDUCING GRADIENT FROM 911171 TO 911.171 PRESSURE: 644 738.731 107.977 -35.7892 107.977 540.289 263.324 -35.7892 263.324 1059.55 GPRESSURE: 644 811.483 98.6017 -72.8142 115.536 618.705 312.693 -53.258 276.574 1205.37 ENERGY: 644 2644.8176 4760.4497 6335.4939 26.7153 -94288.5649 4966.2184 0.0000 0.0000 0.0000 -75554.8701 0.0000 -75554.8701 -75554.8701 0.0000 779.5234 878.5196 389376.0663 779.5234 878.5196 PRESSURE: 645 645.028 104.681 39.089 104.681 462.072 303.725 39.089 303.725 1026.66 GPRESSURE: 645 770.042 94.0116 7.34461 129.094 549.929 353.833 58.7997 299.887 1192.97 ENERGY: 645 2689.3863 4765.2620 6331.4291 26.5778 -94381.8138 4953.3627 0.0000 0.0000 0.0000 -75615.7959 0.0000 -75615.7959 -75615.7959 0.0000 711.2539 837.6475 389376.0663 711.2539 837.6475 PRESSURE: 646 517.93 60.4651 143.289 60.4651 283.189 303.005 143.289 303.005 869.734 GPRESSURE: 646 820.911 58.0211 137.099 62.9925 442.488 319.872 192.767 254.662 1118.02 ENERGY: 646 2846.5156 4796.8617 6323.8999 26.5053 -94575.6684 4968.9027 0.0000 0.0000 0.0000 -75612.9833 0.0000 -75612.9833 -75612.9833 0.0000 556.9510 793.8051 389376.0663 556.9510 793.8051 LINE MINIMIZER BRACKET: DX 0.000239628 0.000479256 DU -60.9258 2.81263 DUDX -433607 -89697.9 68390.6 PRESSURE: 647 578.486 105.022 125.567 105.022 378.831 321.537 125.567 321.537 1007.37 GPRESSURE: 647 784.001 85.9874 107.113 135.562 491.988 362.886 195.246 290.331 1216.04 ENERGY: 647 2751.9001 4776.4109 6327.7888 26.5062 -94471.9099 4972.0162 0.0000 0.0000 0.0000 -75617.2877 0.0000 -75617.2877 -75617.2877 0.0000 654.8973 830.6760 389376.0663 654.8973 830.6760 LINE MINIMIZER BRACKET: DX 0.000224913 0.000254344 DU -1.49184 4.30448 DUDX -89697.9 27826.7 68390.6 PRESSURE: 648 603.917 107.394 92.5477 107.394 413.848 319.313 92.5477 319.313 1020.49 GPRESSURE: 648 774.569 91.935 67.8155 138.67 514.284 366.053 144.386 299.199 1210.71 ENERGY: 648 2724.2564 4771.1320 6329.2371 26.5278 -94435.2284 4964.5112 0.0000 0.0000 0.0000 -75619.5639 0.0000 -75619.5639 -75619.5639 0.0000 679.4184 833.1878 389376.0663 679.4184 833.1878 LINE MINIMIZER BRACKET: DX 0.000134102 9.081e-05 DU -3.76804 2.2762 DUDX -89697.9 15862.6 27826.7 PRESSURE: 649 610.938 107.215 82.916 107.215 422.945 317.459 82.916 317.459 1022.15 GPRESSURE: 649 772.671 92.7749 56.6623 137.823 520.583 365.182 129.046 300.433 1207.61 ENERGY: 649 2717.4397 4769.9036 6329.6280 26.5352 -94425.5005 4962.1974 0.0000 0.0000 0.0000 -75619.7966 0.0000 -75619.7966 -75619.7966 0.0000 685.3460 833.6214 389376.0663 685.3460 833.6214 LINE MINIMIZER BRACKET: DX 0.000109908 2.41944e-05 DU -4.00072 0.232683 DUDX -89697.9 4516.06 15862.6 PRESSURE: 650 614.177 107.034 78.4911 107.034 427.003 316.427 78.4911 316.427 1022.73 GPRESSURE: 650 771.94 93.0451 51.5792 137.236 523.449 364.537 121.965 300.797 1206.07 TIMING: 650 CPU: 111.75, 0.161794/step Wall: 111.75, 0.161794/step, 0.150559 hours remaining, 2581.144531 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: 650 2714.4194 4769.3703 6329.8062 26.5389 -94421.1087 4961.1523 0.0000 0.0000 0.0000 -75619.8218 0.0000 -75619.8218 -75619.8218 0.0000 687.9696 833.8183 389376.0663 687.9696 833.8183 LINE MINIMIZER BRACKET: DX 9.89172e-05 1.09908e-05 DU -4.02587 0.025143 DUDX -89697.9 -1821.17 4516.06 PRESSURE: 651 613.449 107.088 79.4745 107.088 426.106 316.653 79.4745 316.653 1022.6 GPRESSURE: 651 772.085 92.9992 52.7067 137.385 522.811 364.681 123.54 300.715 1206.4 ENERGY: 651 2715.0846 4769.4871 6329.7667 26.5381 -94422.0873 4961.3829 0.0000 0.0000 0.0000 -75619.8280 0.0000 -75619.8280 -75619.8280 0.0000 687.3847 833.7669 389376.0663 687.3847 833.7669 LINE MINIMIZER BRACKET: DX 2.43576e-06 8.55504e-06 DU -0.0061975 0.0313405 DUDX -1821.17 -350.771 4516.06 LINE MINIMIZER REDUCING GRADIENT FROM 1.09124e+06 TO 1091.24 PRESSURE: 652 551.678 81.6715 61.7006 81.6715 357.254 290.669 61.7006 290.669 847.564 GPRESSURE: 652 704.203 83.1089 22.6071 90.8321 481.711 317.97 39.6192 298.704 991.255 ENERGY: 652 2720.7910 4772.6761 6325.2859 26.3575 -94523.4432 4875.1350 0.0000 0.0000 0.0000 -75803.1977 0.0000 -75803.1977 -75803.1977 0.0000 585.4988 725.7229 389376.0663 585.4988 725.7229 PRESSURE: 653 510.132 53.8679 7.24246 53.8679 291.869 298.248 7.24246 298.248 723.271 GPRESSURE: 653 694.217 84.4261 -27.2541 54.6921 440.433 317.005 -61.5282 298.76 874.461 ENERGY: 653 2739.2651 4782.8216 6320.9946 26.1771 -94625.9840 4845.7592 0.0000 0.0000 0.0000 -75910.9664 0.0000 -75910.9664 -75910.9664 0.0000 508.4240 669.7033 389376.0663 508.4240 669.7033 PRESSURE: 654 2173.53 -129.744 -741.319 -129.744 147.962 298.927 -741.319 298.927 837.992 GPRESSURE: 654 5571.11 2383.86 -1718.12 -597.965 44.6417 513.607 -1829.15 -524.145 1312.87 ENERGY: 654 2812.1954 4823.4506 6312.9676 25.8294 -94830.7952 5827.1478 0.0000 0.0000 0.0000 -75029.2045 0.0000 -75029.2045 -75029.2045 0.0000 1053.1623 2309.5415 389376.0663 1053.1623 2309.5415 LINE MINIMIZER BRACKET: DX 0.000204162 0.000408325 DU -107.769 881.762 DUDX -737168 -279320 1.29457e+07 PRESSURE: 655 513.915 46.5011 -10.1812 46.5011 276.067 300.302 -10.1812 300.302 706.005 GPRESSURE: 655 714.477 89.1231 -41.7825 44.4596 429.373 318.23 -89.7954 293.721 861.841 ENERGY: 655 2744.4357 4785.6773 6320.1591 26.1412 -94646.5766 4850.4267 0.0000 0.0000 0.0000 -75919.7366 0.0000 -75919.7366 -75919.7366 0.0000 498.6626 668.5635 389376.0663 498.6626 668.5635 LINE MINIMIZER BRACKET: DX 4.08325e-05 0.000367492 DU -8.77026 890.532 DUDX -279320 -146357 1.29457e+07 PRESSURE: 656 523.321 39.6515 -29.0125 39.6515 260.882 301.887 -29.0125 301.887 693.224 GPRESSURE: 656 743.605 96.7935 -57.6653 34.421 418.459 319.404 -120.044 286.642 853.611 ENERGY: 656 2749.5007 4788.4811 6319.4136 26.1089 -94665.1149 4858.9980 0.0000 0.0000 0.0000 -75922.6127 0.0000 -75922.6127 -75922.6127 0.0000 492.4756 671.8916 389376.0663 492.4756 671.8916 LINE MINIMIZER BRACKET: DX 3.67492e-05 0.000330743 DU -2.87607 893.408 DUDX -146357 -5758.03 1.29457e+07 PRESSURE: 657 537.697 33.567 -49.0442 33.567 246.645 303.047 -49.0442 303.047 684.279 GPRESSURE: 657 780.974 107.861 -75.0034 24.748 407.96 320.636 -152.28 277.727 848.967 ENERGY: 657 2754.3899 4791.1928 6318.7478 26.0800 -94681.7804 4870.9616 0.0000 0.0000 0.0000 -75920.4084 0.0000 -75920.4084 -75920.4084 0.0000 489.5403 679.3002 389376.0663 489.5403 679.3002 LINE MINIMIZER BRACKET: DX 3.67492e-05 3.30743e-05 DU -2.87607 2.20435 DUDX -146357 -5758.03 143095 PRESSURE: 658 524.493 39.038 -30.8757 39.038 259.494 302.01 -30.8757 302.01 692.227 GPRESSURE: 658 746.827 97.6982 -59.2545 33.4837 417.453 319.511 -123.036 285.862 853.035 ENERGY: 658 2749.9756 4788.7442 6319.3468 26.1060 -94666.7721 4860.0005 0.0000 0.0000 0.0000 -75922.5991 0.0000 -75922.5991 -75922.5991 0.0000 492.0711 672.4383 389376.0663 492.0711 672.4383 LINE MINIMIZER BRACKET: DX 3.67492e-05 3.30743e-06 DU -2.87607 0.0135756 DUDX -146357 -5758.03 8069.35 PRESSURE: 659 523.669 39.4701 -29.5593 39.4701 260.479 301.926 -29.5593 301.926 692.938 GPRESSURE: 659 744.547 97.0516 -58.1325 34.146 418.168 319.437 -120.918 286.419 853.447 ENERGY: 659 2749.6390 4788.5577 6319.3941 26.1080 -94665.5916 4859.2864 0.0000 0.0000 0.0000 -75922.6064 0.0000 -75922.6064 -75922.6064 0.0000 492.3620 672.0540 389376.0663 492.3620 672.0540 LINE MINIMIZER BRACKET: DX 3.67492e-05 9.6548e-07 DU -2.87607 0.00632705 DUDX -146357 -5758.03 -1742.91 PRESSURE: 660 523.321 39.6515 -29.0125 39.6515 260.882 301.887 -29.0125 301.887 693.224 GPRESSURE: 660 743.605 96.7935 -57.6653 34.421 418.459 319.404 -120.044 286.642 853.611 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 2749.5007 4788.4811 6319.4136 26.1089 -94665.1149 4858.9980 0.0000 0.0000 0.0000 -75922.6127 0.0000 -75922.6127 -75922.6127 0.0000 492.4756 671.8916 389376.0663 492.4756 671.8916 LINE MINIMIZER REDUCING GRADIENT FROM 1.29532e+06 TO 1295.32 PRESSURE: 661 428.275 38.8063 -45.4272 38.8063 168.729 271.02 -45.4272 271.02 611.961 GPRESSURE: 661 645.376 90.1361 -71.369 33.3938 359.168 294.467 -136.754 252.456 788.416 ENERGY: 661 2729.4651 4790.0576 6314.6321 25.9014 -94770.6993 4792.6234 0.0000 0.0000 0.0000 -76118.0198 0.0000 -76118.0198 -76118.0198 0.0000 402.9881 597.6532 389376.0663 402.9881 597.6532 PRESSURE: 662 300.014 36.769 -28.7747 36.769 72.2147 258.732 -28.7747 258.732 522.041 GPRESSURE: 662 508.811 51.0676 -53.3993 34.7264 315.419 279.529 -100.243 253.596 729.28 ENERGY: 662 2730.8495 4798.9892 6310.0484 25.6979 -94878.3241 4732.9417 0.0000 0.0000 0.0000 -76279.7974 0.0000 -76279.7974 -76279.7974 0.0000 298.0898 517.8367 389376.0663 298.0898 517.8367 PRESSURE: 663 88.8625 1.69427 -46.6842 1.69427 -159.276 279.973 -46.6842 279.973 356.845 GPRESSURE: 663 368.431 -47.3028 -63.7714 -28.0627 220.324 299.335 -96.7582 301.326 679.744 ENERGY: 663 2798.6371 4836.7734 6301.3872 25.3726 -95100.2013 4707.5369 0.0000 0.0000 0.0000 -76430.4941 0.0000 -76430.4941 -76430.4941 0.0000 95.4771 422.8327 389376.0663 95.4771 422.8327 PRESSURE: 664 58.124 -246.036 -678.974 -246.036 -683.636 595.732 -678.974 595.732 574.222 GPRESSURE: 664 1217.45 -528.319 -968.792 -557.933 305.497 763.569 -1159.04 859.189 1686.96 ENERGY: 664 3224.8573 4974.7227 6285.9947 25.5588 -95558.7550 5402.3138 0.0000 0.0000 0.0000 -75645.3077 0.0000 -75645.3077 -75645.3077 0.0000 -17.0965 1069.9698 389376.0663 -17.0965 1069.9698 LINE MINIMIZER BRACKET: DX 0.000359239 0.000718479 DU -150.697 785.186 DUDX -777261 -61893.7 2.7749e+06 PRESSURE: 665 53.8281 -5.84784 -62.9524 -5.84784 -210.47 289.919 -62.9524 289.919 331.622 GPRESSURE: 665 365.264 -64.0225 -80.8563 -44.4615 207.305 311.123 -116.371 317.132 689.923 ENERGY: 665 2823.0018 4847.1626 6299.7292 25.3310 -95145.3036 4720.5170 0.0000 0.0000 0.0000 -76429.5620 0.0000 -76429.5620 -76429.5620 0.0000 58.3267 420.8306 389376.0663 58.3267 420.8306 LINE MINIMIZER BRACKET: DX 0.000359239 7.18479e-05 DU -150.697 0.932121 DUDX -777261 -61893.7 90083.6 PRESSURE: 666 74.2138 -1.27276 -52.8562 -1.27276 -180.322 283.77 -52.8562 283.77 345.868 GPRESSURE: 666 366.306 -53.9773 -70.1315 -34.4568 214.561 303.737 -103.907 307.367 682.779 ENERGY: 666 2808.2562 4840.9629 6300.6989 25.3542 -95118.8512 4712.1215 0.0000 0.0000 0.0000 -76431.4575 0.0000 -76431.4575 -76431.4575 0.0000 79.9198 421.2152 389376.0663 79.9198 421.2152 LINE MINIMIZER BRACKET: DX 2.96988e-05 4.21491e-05 DU -0.963416 1.89554 DUDX -61893.7 -648.471 90083.6 LINE MINIMIZER REDUCING GRADIENT FROM 940158 TO 940.158 PRESSURE: 667 -19.9886 22.1946 -30.7558 22.1946 -282.072 257.283 -30.7558 257.283 255.549 GPRESSURE: 667 267.416 -16.5152 -44.9713 -15.9385 85.8726 281.987 -71.1194 266.382 572.719 ENERGY: 667 2774.2331 4829.8252 6293.3693 25.1794 -95268.8704 4656.1091 0.0000 0.0000 0.0000 -76690.1544 0.0000 -76690.1544 -76690.1544 0.0000 -15.5036 308.6691 389376.0663 -15.5036 308.6691 PRESSURE: 668 -140.363 56.5796 -3.66281 56.5796 -441.225 220.321 -3.66281 220.321 128.774 GPRESSURE: 668 190.31 23.3806 -19.2581 17.6031 -42.6137 247.659 -27.9961 222.371 471.744 ENERGY: 668 2815.5701 4841.9992 6286.5406 25.0026 -95421.4087 4628.5500 0.0000 0.0000 0.0000 -76823.7462 0.0000 -76823.7462 -76823.7462 0.0000 -150.9379 206.4801 389376.0663 -150.9379 206.4801 PRESSURE: 669 -489.235 135.677 112.089 135.677 -860.823 140.053 112.089 140.053 -173.766 GPRESSURE: 669 81.5505 109.579 73.5547 75.1141 -198.284 158.06 115.012 142.167 375.56 ENERGY: 669 3143.0659 4936.3775 6274.2146 24.6920 -95735.1573 4708.3791 0.0000 0.0000 0.0000 -76648.4282 0.0000 -76648.4282 -76648.4282 0.0000 -507.9414 86.2757 389376.0663 -507.9414 86.2757 LINE MINIMIZER BRACKET: DX 0.000403531 0.000807062 DU -133.592 175.318 DUDX -486223 -170572 681620 PRESSURE: 670 -205.194 73.8392 13.0967 73.8392 -526.219 203.246 13.0967 203.246 64.161 GPRESSURE: 670 159.724 42.2019 -4.7457 33.9482 -94.6826 231.056 -3.92177 204.013 434.127 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 2858.7357 4854.7166 6283.6843 24.9257 -95489.3339 4626.6728 0.0000 0.0000 0.0000 -76840.5988 0.0000 -76840.5988 -76840.5988 0.0000 -222.4175 166.3895 389376.0663 -222.4175 166.3895 LINE MINIMIZER BRACKET: DX 0.00017749 0.000629572 DU -16.8527 192.171 DUDX -170572 -17511.2 681620 PRESSURE: 671 -229.898 80.205 19.9867 80.205 -558.163 197.197 19.9867 197.197 40.3242 GPRESSURE: 671 149.536 49.0931 1.02285 39.7085 -111.904 225.021 5.43871 197.738 422.286 ENERGY: 671 2877.8348 4860.3101 6282.6917 24.8989 -95513.5781 4627.9302 0.0000 0.0000 0.0000 -76839.9124 0.0000 -76839.9124 -76839.9124 0.0000 -249.2454 153.3059 389376.0663 -249.2454 153.3059 LINE MINIMIZER BRACKET: DX 0.00017749 6.29572e-05 DU -16.8527 0.686465 DUDX -170572 -17511.2 39920.7 PRESSURE: 672 -212.738 75.7909 15.1432 75.7909 -535.98 201.386 15.1432 201.386 56.8735 GPRESSURE: 672 156.516 44.3162 -3.02579 35.7303 -100.082 229.211 -1.10185 202.071 430.4 ENERGY: 672 2864.4071 4856.3796 6283.3773 24.9174 -95496.8015 4626.9432 0.0000 0.0000 0.0000 -76840.7769 0.0000 -76840.7769 -76840.7769 0.0000 -230.6146 162.2781 389376.0663 -230.6146 162.2781 LINE MINIMIZER BRACKET: DX 1.93993e-05 4.35579e-05 DU -0.178061 0.864526 DUDX -17511.2 -12.4266 39920.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.02294e+06 TO 1022.94 PRESSURE: 673 -219.186 57.4287 55.2915 57.4287 -509.348 161.78 55.2915 161.78 16.3798 GPRESSURE: 673 87.449 34.3702 31.2943 20.1797 -135.578 190.783 31.8826 180.308 328.609 ENERGY: 673 2801.7055 4845.1262 6276.8048 24.7513 -95623.1891 4599.3542 0.0000 0.0000 0.0000 -77075.4470 0.0000 -77075.4470 -77075.4470 0.0000 -237.3850 93.4933 389376.0663 -237.3850 93.4933 PRESSURE: 674 -265.335 22.3455 102.733 22.3455 -506.933 130.278 102.733 130.278 -29.1517 GPRESSURE: 674 28.7916 8.79831 68.8389 -20.1249 -114.896 150.835 65.5081 161.682 271.526 ENERGY: 674 2823.3119 4849.6275 6270.6143 24.6677 -95753.7764 4623.7158 0.0000 0.0000 0.0000 -77161.8393 0.0000 -77161.8393 -77161.8393 0.0000 -267.1400 61.8074 389376.0663 -267.1400 61.8074 PRESSURE: 675 -369.769 -238.132 337.443 -238.132 -363.29 -122.142 337.443 -122.142 139.199 GPRESSURE: 675 65.768 -347.659 314.79 -345.652 429.98 -199.669 244.571 -248.157 597.853 ENERGY: 675 3112.4886 4908.7078 6259.3627 24.6609 -96027.0068 5096.5400 0.0000 0.0000 0.0000 -76625.2468 0.0000 -76625.2468 -76625.2468 0.0000 -197.9530 364.5338 389376.0663 -197.9530 364.5338 LINE MINIMIZER BRACKET: DX 0.000356612 0.000713225 DU -86.3922 536.592 DUDX -455349 -21034.1 2.4906e+06 PRESSURE: 676 -279.087 12.439 113.6 12.439 -506.72 123.344 113.6 123.344 -38.2465 GPRESSURE: 676 18.8085 0.474848 77.7111 -32.8329 -100.017 140.189 72.9746 156.553 265.874 ENERGY: 676 2837.6565 4852.4380 6269.4207 24.6584 -95780.3021 4636.2264 0.0000 0.0000 0.0000 -77159.9021 0.0000 -77159.9021 -77159.9021 0.0000 -274.6844 61.5553 389376.0663 -274.6844 61.5553 LINE MINIMIZER BRACKET: DX 0.000356612 7.13225e-05 DU -86.3922 1.9371 DUDX -455349 -21034.1 73313 PRESSURE: 677 -268.193 20.2781 105.065 20.2781 -506.928 128.817 105.065 128.817 -31.1438 GPRESSURE: 677 26.5714 7.09877 70.7291 -22.739 -112.03 148.634 67.1142 160.643 270.121 ENERGY: 677 2826.1595 4850.1856 6270.3525 24.6654 -95759.5437 4626.1990 0.0000 0.0000 0.0000 -77161.9816 0.0000 -77161.9816 -77161.9816 0.0000 -268.7548 61.5543 389376.0663 -268.7548 61.5543 LINE MINIMIZER BRACKET: DX 1.55643e-05 5.57582e-05 DU -0.142346 2.07945 DUDX -21034.1 -762.343 73313 LINE MINIMIZER REDUCING GRADIENT FROM 966108 TO 966.108 PRESSURE: 678 -277.61 -13.1788 94.7731 -13.1788 -502.419 113.526 94.7731 113.526 -94.438 GPRESSURE: 678 -56.7312 -18.621 58.1739 -28.407 -199.349 140.253 47.7517 141.765 155.345 ENERGY: 678 2826.2297 4834.6815 6264.1574 24.6900 -95874.3759 4549.1108 0.0000 0.0000 0.0000 -77375.5065 0.0000 -77375.5065 -77375.5065 0.0000 -291.4890 -33.5782 389376.0663 -291.4890 -33.5782 PRESSURE: 679 -241.76 -103.979 173.602 -103.979 -458.765 14.213 173.602 14.213 24.6446 GPRESSURE: 679 -54.1389 -153.574 145.774 -89.299 -149.138 34.2153 105.228 -72.2971 291.188 ENERGY: 679 2885.4984 4839.6694 6258.4280 24.8315 -95991.8441 4665.2233 0.0000 0.0000 0.0000 -77318.1935 0.0000 -77318.1935 -77318.1935 0.0000 -225.2936 29.3039 389376.0663 -225.2936 29.3039 LINE MINIMIZER BRACKET: DX 0.000344851 0.000344851 DU -213.525 57.3129 DUDX -966108 -389925 1.03678e+06 PRESSURE: 680 -280.04 -32.8275 101.695 -32.8275 -497.041 95.9483 101.695 95.9483 -103.243 GPRESSURE: 680 -74.6828 -40.8867 65.6028 -38.1408 -203.376 122.305 50.3006 111.894 141.289 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 2840.5100 4834.0555 6262.0929 24.7251 -95915.2358 4547.0855 0.0000 0.0000 0.0000 -77406.7669 0.0000 -77406.7669 -77406.7669 0.0000 -293.4414 -45.5900 389376.0663 -293.4414 -45.5900 LINE MINIMIZER BRACKET: DX 0.000120896 0.000223955 DU -31.2604 88.5733 DUDX -389925 -100827 1.03678e+06 PRESSURE: 681 -279.528 -37.7408 104.714 -37.7408 -495.123 90.6779 104.714 90.6779 -101.519 GPRESSURE: 681 -76.572 -47.4021 68.9518 -41.1011 -201.376 116.667 52.2606 102.102 143.101 ENERGY: 681 2843.9929 4834.2222 6261.7111 24.7333 -95922.9636 4550.0934 0.0000 0.0000 0.0000 -77408.2107 0.0000 -77408.2107 -77408.2107 0.0000 -292.0565 -44.9490 389376.0663 -292.0565 -44.9490 LINE MINIMIZER BRACKET: DX 2.2748e-05 0.000201207 DU -1.44384 90.0172 DUDX -100827 -24863.8 1.03678e+06 PRESSURE: 682 -278.654 -42.4801 108.047 -42.4801 -493.171 85.3304 108.047 85.3304 -98.5203 GPRESSURE: 682 -77.7023 -53.9752 72.6674 -44.0828 -198.847 110.909 54.5581 91.8805 146.524 ENERGY: 682 2847.2811 4834.4453 6261.3751 24.7411 -95929.8022 4553.9900 0.0000 0.0000 0.0000 -77407.9697 0.0000 -77407.9697 -77407.9697 0.0000 -290.1149 -43.3416 389376.0663 -290.1149 -43.3416 LINE MINIMIZER BRACKET: DX 2.2748e-05 2.01207e-05 DU -1.44384 0.241014 DUDX -100827 -24863.8 49467.8 PRESSURE: 683 -279.246 -39.2847 105.768 -39.2847 -494.469 88.954 105.768 88.954 -100.657 GPRESSURE: 683 -76.9797 -49.5186 70.1253 -42.0559 -200.58 114.814 52.9757 98.8318 144.067 ENERGY: 683 2845.0807 4834.2896 6261.5975 24.7359 -95925.2463 4551.2710 0.0000 0.0000 0.0000 -77408.2716 0.0000 -77408.2716 -77408.2716 0.0000 -291.4576 -44.4975 389376.0663 -291.4576 -44.4975 LINE MINIMIZER BRACKET: DX 6.78944e-06 1.33312e-05 DU -0.0608686 0.301883 DUDX -24863.8 -549.353 49467.8 LINE MINIMIZER REDUCING GRADIENT FROM 784579 TO 784.579 PRESSURE: 684 -251.69 -57.3436 120.686 -57.3436 -445.815 57.1143 120.686 57.1143 -50.446 GPRESSURE: 684 -84.3945 -79.5752 92.0818 -54.1839 -191.147 84.5054 70.3619 42.5486 176.617 ENERGY: 684 2805.1509 4822.1208 6258.7513 24.8741 -95978.1612 4575.0179 0.0000 0.0000 0.0000 -77492.2462 0.0000 -77492.2462 -77492.2462 0.0000 -249.3169 -32.9748 389376.0663 -249.3169 -32.9748 PRESSURE: 685 -180.079 -107.168 127.848 -107.168 -349.008 28.3864 127.848 28.3864 12.7967 GPRESSURE: 685 -38.567 -133.84 103.885 -99.6162 -140.899 58.4956 81.3683 11.1429 226.588 ENERGY: 685 2780.8030 4817.7691 6256.0360 25.1133 -96031.3371 4661.3267 0.0000 0.0000 0.0000 -77490.2889 0.0000 -77490.2889 -77490.2889 0.0000 -172.0971 15.7073 389376.0663 -172.0971 15.7073 LINE MINIMIZER BRACKET: DX 0.000178153 0.000178153 DU -83.9747 1.95736 DUDX -784579 -290610 479823 PRESSURE: 686 -227.743 -72.5583 126.426 -72.5583 -412.943 44.2052 126.426 44.2052 -20.6749 GPRESSURE: 686 -74.0315 -98.3438 100.43 -67.2482 -180.081 73.0956 77.4816 23.5108 199.817 ENERGY: 686 2791.4994 4819.0388 6257.4262 24.9742 -96003.7717 4603.3857 0.0000 0.0000 0.0000 -77507.4475 0.0000 -77507.4475 -77507.4475 0.0000 -220.4536 -18.0986 389376.0663 -220.4536 -18.0986 LINE MINIMIZER BRACKET: DX 8.58318e-05 9.23217e-05 DU -15.2012 17.1586 DUDX -290610 -41774.9 479823 PRESSURE: 687 -224.304 -74.8467 126.804 -74.8467 -408.339 42.8269 126.804 42.8269 -17.4439 GPRESSURE: 687 -71.9195 -100.849 101.043 -69.3257 -177.936 71.8836 78.0531 21.9836 202.369 ENERGY: 687 2790.2446 4818.8161 6257.2855 24.9866 -96006.5271 4607.5268 0.0000 0.0000 0.0000 -77507.6675 0.0000 -77507.6675 -77507.6675 0.0000 -216.6957 -15.8289 389376.0663 -216.6957 -15.8289 LINE MINIMIZER BRACKET: DX 9.23217e-06 8.30896e-05 DU -0.220019 17.3786 DUDX -41774.9 -5713.07 479823 PRESSURE: 688 -221.052 -77.0839 127.097 -77.0839 -403.939 41.5749 127.097 41.5749 -14.5362 GPRESSURE: 688 -69.8398 -103.253 101.537 -71.3705 -175.763 70.778 78.5274 20.6937 204.667 ENERGY: 688 2789.1506 4818.6338 6257.1592 24.9980 -96009.0224 4611.4954 0.0000 0.0000 0.0000 -77507.5855 0.0000 -77507.5855 -77507.5855 0.0000 -213.1760 -13.6453 389376.0663 -213.1760 -13.6453 LINE MINIMIZER BRACKET: DX 9.23217e-06 8.30896e-06 DU -0.220019 0.0820003 DUDX -41774.9 -5713.07 29018.3 PRESSURE: 689 -223.721 -75.2531 126.866 -75.2531 -407.566 42.6008 126.866 42.6008 -16.9137 GPRESSURE: 689 -71.5526 -101.287 101.142 -69.6969 -177.57 71.6848 78.147 21.7436 202.787 ENERGY: 689 2790.0415 4818.7814 6257.2624 24.9886 -96006.9894 4608.2366 0.0000 0.0000 0.0000 -77507.6789 0.0000 -77507.6789 -77507.6789 0.0000 -216.0666 -15.4451 389376.0663 -216.0666 -15.4451 LINE MINIMIZER BRACKET: DX 1.52322e-06 6.78573e-06 DU -0.0114452 0.0934455 DUDX -5713.07 486.899 29018.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.14257e+06 TO 1142.57 PRESSURE: 690 -185.641 -100.686 111.601 -100.686 -352.397 46.2175 111.601 46.2175 -35.0874 GPRESSURE: 690 -48.114 -115.826 85.4936 -94.842 -156.275 75.3655 68.5843 51.5618 166.099 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 2775.2362 4816.4735 6255.5560 25.1848 -96038.9283 4625.2646 0.0000 0.0000 0.0000 -77541.2132 0.0000 -77541.2132 -77541.2132 0.0000 -191.0419 -12.7636 389376.0663 -191.0419 -12.7636 PRESSURE: 691 -98.2099 -171.3 106.062 -171.3 -241.022 30.9137 106.062 30.9137 -39.6509 GPRESSURE: 691 26.2152 -179.315 83.2134 -163.179 -69.8654 55.691 68.1791 51.9785 148.25 ENERGY: 691 2766.3249 4817.6962 6253.9114 25.4582 -96071.1310 4702.8361 0.0000 0.0000 0.0000 -77504.9042 0.0000 -77504.9042 -77504.9042 0.0000 -126.2942 34.8667 389376.0663 -126.2942 34.8667 LINE MINIMIZER BRACKET: DX 6.95119e-05 6.95119e-05 DU -33.5343 36.3091 DUDX -1.14257e+06 -76339.1 1.26058e+06 PRESSURE: 692 -179.744 -105.164 110.532 -105.164 -344.472 45.6841 110.532 45.6841 -36.28 GPRESSURE: 692 -43.572 -119.481 84.5463 -99.2028 -151.122 74.6183 68.0696 53.1002 163.337 ENERGY: 692 2774.0807 4816.4362 6255.3887 25.2084 -96042.1328 4629.6267 0.0000 0.0000 0.0000 -77541.3921 0.0000 -77541.3921 -77541.3921 0.0000 -186.8319 -10.4523 389376.0663 -186.8319 -10.4523 LINE MINIMIZER BRACKET: DX 6.95119e-06 6.25607e-05 DU -0.178902 36.488 DUDX -76339.1 23657.9 1.26058e+06 PRESSURE: 693 -181.207 -104.051 110.776 -104.051 -346.425 45.8269 110.776 45.8269 -36.0284 GPRESSURE: 693 -44.7125 -118.561 84.7571 -98.1192 -152.42 74.8163 68.1809 52.7574 163.96 ENERGY: 693 2774.3521 4816.4419 6255.4287 25.2026 -96041.3760 4628.5270 0.0000 0.0000 0.0000 -77541.4236 0.0000 -77541.4236 -77541.4236 0.0000 -187.8871 -11.0575 389376.0663 -187.8871 -11.0575 LINE MINIMIZER BRACKET: DX 5.28653e-06 1.66465e-06 DU -0.210402 0.0315008 DUDX -76339.1 -813.701 23657.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.12632e+06 TO 1126.32 PRESSURE: 694 -162.285 -118.399 104.621 -118.399 -319.16 47.5775 104.621 47.5775 -55.8889 GPRESSURE: 694 -33.5988 -126.507 79.405 -112.444 -140.456 75.751 65.6515 66.597 133.376 ENERGY: 694 2766.9224 4815.3132 6254.5385 25.3673 -96058.2795 4629.6597 0.0000 0.0000 0.0000 -77566.4783 0.0000 -77566.4783 -77566.4783 0.0000 -179.1114 -13.5594 389376.0663 -179.1114 -13.5594 PRESSURE: 695 -137.134 -138.298 104.168 -138.298 -286.132 43.5468 104.168 43.5468 -68.2718 GPRESSURE: 695 -15.8055 -141.747 80.6748 -131.942 -120.601 70.3219 68.2231 69.3927 112.15 ENERGY: 695 2761.1600 4815.2946 6253.6676 25.5729 -96075.2038 4641.1908 0.0000 0.0000 0.0000 -77578.3179 0.0000 -77578.3179 -77578.3179 0.0000 -163.8458 -8.0855 389376.0663 -163.8458 -8.0855 PRESSURE: 696 -65.5908 -193.842 120.998 -193.842 -206.778 16.3972 120.998 16.3972 -75.0347 GPRESSURE: 696 42.8364 -190.186 103.022 -185.789 -64.4737 39.3294 90.0665 48.1497 92.1574 ENERGY: 696 2754.6112 4818.6049 6251.9833 26.1160 -96109.3155 4693.0508 0.0000 0.0000 0.0000 -77564.9494 0.0000 -77564.9494 -77564.9494 0.0000 -115.8011 23.5067 389376.0663 -115.8011 23.5067 LINE MINIMIZER BRACKET: DX 3.40568e-05 6.81136e-05 DU -11.8396 13.3685 DUDX -536929 -163092 546981 PRESSURE: 697 -123.497 -149.147 105.777 -149.147 -269.487 39.7398 105.777 39.7398 -71.8867 GPRESSURE: 697 -5.32817 -150.801 83.3181 -142.504 -109.506 65.744 71.0643 67.5856 105.043 ENERGY: 697 2759.0931 4815.6535 6253.2787 25.6803 -96082.9262 4649.6568 0.0000 0.0000 0.0000 -77579.5639 0.0000 -77579.5639 -77579.5639 0.0000 -154.9570 -3.2637 389376.0663 -154.9570 -3.2637 LINE MINIMIZER BRACKET: DX 1.54564e-05 5.26573e-05 DU -1.24597 14.6145 DUDX -163092 1982.42 546981 PRESSURE: 698 -124.938 -148.018 105.571 -148.018 -271.191 40.181 105.571 40.181 -71.5642 GPRESSURE: 698 -6.45863 -149.846 83.0024 -141.407 -110.663 66.2652 70.7379 67.8499 105.701 ENERGY: 698 2759.2844 4815.6073 6253.3174 25.6692 -96082.1513 4648.7212 0.0000 0.0000 0.0000 -77579.5519 0.0000 -77579.5519 -77579.5519 0.0000 -155.8977 -3.8067 389376.0663 -155.8977 -3.8067 LINE MINIMIZER BRACKET: DX 1.54564e-06 5.26573e-05 DU -0.011984 14.6145 DUDX -14432.8 1982.42 546981 PRESSURE: 699 -123.644 -149.029 105.754 -149.029 -269.659 39.7845 105.754 39.7845 -71.8515 GPRESSURE: 699 -5.44362 -150.701 83.2834 -142.39 -109.622 65.7966 71.0289 67.6127 105.112 ENERGY: 699 2759.1124 4815.6487 6253.2826 25.6792 -96082.8453 4649.5606 0.0000 0.0000 0.0000 -77579.5618 0.0000 -77579.5618 -77579.5618 0.0000 -155.0514 -3.3178 389376.0663 -155.0514 -3.3178 LINE MINIMIZER BRACKET: DX 1.57363e-07 5.26573e-05 DU -0.0020523 14.6145 DUDX 311.746 1982.42 546981 PRESSURE: 700 -123.497 -149.147 105.777 -149.147 -269.487 39.7398 105.777 39.7398 -71.8867 GPRESSURE: 700 -5.32818 -150.801 83.3181 -142.504 -109.506 65.744 71.0643 67.5856 105.043 TIMING: 700 CPU: 119.95, 0.163995/step Wall: 119.95, 0.163995/step, 0.150329 hours remaining, 2581.484375 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: 700 2759.0931 4815.6535 6253.2787 25.6803 -96082.9262 4649.6568 0.0000 0.0000 0.0000 -77579.5639 0.0000 -77579.5639 -77579.5639 0.0000 -154.9570 -3.2637 389376.0663 -154.9570 -3.2637 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.51218e+06 TO 1512.18 PRESSURE: 701 -241.676 -47.6407 99.4095 -47.6407 -407.179 70.4294 99.4095 70.4294 -110.852 GPRESSURE: 701 -132.167 -45.5558 82.9002 -50.386 -254.597 106.078 76.5094 110.33 47.2994 ENERGY: 701 2725.8300 4800.0842 6252.5927 27.1690 -96096.8608 4494.3783 0.0000 0.0000 0.0000 -77796.8066 0.0000 -77796.8066 -77796.8066 0.0000 -253.2357 -113.1550 389376.0663 -253.2357 -113.1550 PRESSURE: 702 -246.06 -30.1127 111.964 -30.1127 -427.923 76.2541 111.964 76.2541 -95.5564 GPRESSURE: 702 -141.894 -15.6572 106.817 -37.4391 -279.946 117.965 104.185 136.272 48.661 ENERGY: 702 2716.8472 4791.3261 6252.0684 30.0605 -96110.2115 4476.6263 0.0000 0.0000 0.0000 -77843.2830 0.0000 -77843.2830 -77843.2830 0.0000 -256.5129 -124.3928 389376.0663 -256.5129 -124.3928 PRESSURE: 703 -53.6695 40.068 319.271 40.068 -406.71 145.921 319.271 145.921 138.509 GPRESSURE: 703 93.8772 238.327 372.648 48.4852 -189.094 212.909 394.362 413.826 295.905 ENERGY: 703 2773.1918 4794.0980 6251.2907 39.5989 -96136.5417 4677.9788 0.0000 0.0000 0.0000 -77600.3836 0.0000 -77600.3836 -77600.3836 0.0000 -107.2900 66.8960 389376.0663 -107.2900 66.8960 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -46.4764 242.899 DUDX -403341 6463.99 1.18324e+06 PRESSURE: 704 -248.086 -30.9616 109.372 -30.9616 -427.247 75.9079 109.372 75.9079 -98.8287 GPRESSURE: 704 -143.741 -18.6634 102.825 -37.9867 -279.168 117.004 99.7826 133.031 46.4837 ENERGY: 704 2716.6424 4791.9005 6252.1147 29.7108 -96108.8851 4475.5180 0.0000 0.0000 0.0000 -77842.9987 0.0000 -77842.9987 -77842.9987 0.0000 -258.0541 -125.4751 389376.0663 -258.0541 -125.4751 LINE MINIMIZER BRACKET: DX 2.56e-05 0.000512 DU -0.284232 242.899 DUDX -28426.1 6463.99 1.18324e+06 PRESSURE: 705 -246.469 -30.2639 111.46 -30.2639 -427.811 76.1902 111.46 76.1902 -96.1874 GPRESSURE: 705 -142.279 -16.2269 106.05 -37.538 -279.824 117.787 103.341 135.654 48.2254 ENERGY: 705 2716.7911 4791.4268 6252.0769 29.9951 -96109.9667 4476.3801 0.0000 0.0000 0.0000 -77843.2968 0.0000 -77843.2968 -77843.2968 0.0000 -256.8227 -124.6257 389376.0663 -256.8227 -124.6257 LINE MINIMIZER BRACKET: DX 2.089e-05 4.70997e-06 DU -0.298066 0.013834 DUDX -28426.1 42.4042 6463.99 LINE MINIMIZER REDUCING GRADIENT FROM 383601 TO 383.601 PRESSURE: 706 -243.335 -21.8715 106.128 -21.8715 -399.408 82.8675 106.128 82.8675 -86.9397 GPRESSURE: 706 -150.361 -9.47294 100.803 -27.2784 -279.777 118.57 97.5937 133.63 42.6746 ENERGY: 706 2690.2403 4777.5663 6251.3966 29.5054 -96119.6052 4464.0785 0.0000 0.0000 0.0000 -77906.8182 0.0000 -77906.8182 -77906.8182 0.0000 -243.2275 -129.1542 389376.0663 -243.2275 -129.1542 PRESSURE: 707 -240.428 -13.0645 101.445 -13.0645 -373.637 88.7496 101.445 88.7496 -78.0056 GPRESSURE: 707 -157.743 -2.76441 95.9746 -17.4004 -279.791 118.972 92.3372 131.717 37.7228 ENERGY: 707 2672.7780 4765.5498 6250.7475 29.0420 -96129.2003 4452.7749 0.0000 0.0000 0.0000 -77958.3080 0.0000 -77958.3080 -77958.3080 0.0000 -230.6902 -133.2704 389376.0663 -230.6902 -133.2704 PRESSURE: 708 -235.251 5.60113 93.8603 5.60113 -330.599 98.0111 93.8603 98.0111 -61.7105 GPRESSURE: 708 -170.774 10.3237 87.2811 1.13875 -280.561 118.571 82.9468 127.919 28.8527 ENERGY: 708 2664.3822 4747.1474 6249.5435 28.1942 -96148.4474 4432.7924 0.0000 0.0000 0.0000 -78026.3877 0.0000 -78026.3877 -78026.3877 0.0000 -209.1871 -140.8276 389376.0663 -209.1871 -140.8276 PRESSURE: 709 -225.534 46.5701 85.1789 46.5701 -281.41 105.553 85.1789 105.553 -36.5747 GPRESSURE: 709 -191.606 35.1137 72.2481 34.0885 -287.199 112.924 66.896 119.055 13.7222 ENERGY: 709 2745.5251 4733.1936 6247.5125 26.8153 -96186.9905 4401.3658 0.0000 0.0000 0.0000 -78032.5782 0.0000 -78032.5782 -78032.5782 0.0000 -181.1730 -155.0276 389376.0663 -181.1730 -155.0276 PRESSURE: 710 -184.365 103.28 66.4913 103.28 -319.077 74.1048 66.4913 74.1048 -34.3242 GPRESSURE: 710 -218.979 76.3545 43.3917 85.2644 -331.704 84.2091 36.3448 91.0025 -12.5506 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 3093.7532 4800.5967 6245.0132 25.3758 -96264.3487 4363.6396 0.0000 0.0000 0.0000 -77735.9701 0.0000 -77735.9701 -77735.9701 0.0000 -179.2554 -187.7444 389376.0663 -179.2554 -187.7444 LINE MINIMIZER BRACKET: DX 0.000725538 0.00145108 DU -6.19049 296.608 DUDX -124948 99302.3 238222 PRESSURE: 711 -230.222 27.2771 88.151 27.2771 -297.698 104.026 88.151 104.026 -46.7685 GPRESSURE: 711 -182.772 23.984 78.9066 19.5864 -283.132 116.317 73.9806 123.451 20.3811 ENERGY: 711 2693.0527 4735.8314 6248.3853 27.3974 -96169.2558 4414.5805 0.0000 0.0000 0.0000 -78050.0085 0.0000 -78050.0085 -78050.0085 0.0000 -191.5629 -148.5076 389376.0663 -191.5629 -148.5076 LINE MINIMIZER BRACKET: DX 0.000391473 0.000334066 DU -23.6208 17.4303 DUDX -124948 2559.02 99302.3 PRESSURE: 712 -230.714 25.0441 88.6227 25.0441 -300.318 103.609 88.6227 103.609 -48.1182 GPRESSURE: 712 -181.645 22.638 79.722 17.8062 -282.766 116.616 74.8503 123.914 21.1994 ENERGY: 712 2688.5170 4736.5621 6248.4946 27.4715 -96167.1647 4416.2622 0.0000 0.0000 0.0000 -78049.8572 0.0000 -78049.8572 -78049.8572 0.0000 -193.0502 -147.7371 389376.0663 -193.0502 -147.7371 LINE MINIMIZER BRACKET: DX 3.91473e-05 0.000334066 DU -0.151285 17.4303 DUDX -9634.69 2559.02 99302.3 PRESSURE: 713 -230.328 26.8281 88.2344 26.8281 -298.222 103.945 88.2344 103.945 -47.0465 GPRESSURE: 713 -182.556 23.7132 79.0599 19.23 -283.071 116.377 74.1445 123.542 20.5318 ENERGY: 713 2692.1209 4735.9699 6248.4070 27.4121 -96168.8501 4414.9132 0.0000 0.0000 0.0000 -78050.0271 0.0000 -78050.0271 -78050.0271 0.0000 -191.8652 -148.3650 389376.0663 -191.8652 -148.3650 LINE MINIMIZER BRACKET: DX 3.13495e-05 7.79778e-06 DU -0.169977 0.0186919 DUDX -9634.69 141.64 2559.02 LINE MINIMIZER REDUCING GRADIENT FROM 419953 TO 419.953 PRESSURE: 714 -229.707 14.1541 73.7123 14.1541 -316.741 119.353 73.7123 119.353 -45.1175 GPRESSURE: 714 -220.389 0.0415204 59.1175 3.68769 -332.975 127.681 51.9435 130.02 -6.53016 ENERGY: 714 2648.4607 4711.0074 6246.1379 27.5285 -96209.2959 4374.1001 0.0000 0.0000 0.0000 -78202.0613 0.0000 -78202.0613 -78202.0613 0.0000 -197.1886 -186.6312 389376.0663 -197.1886 -186.6312 PRESSURE: 715 -235.751 -10.7426 66.4394 -10.7426 -353.003 136.249 66.4394 136.249 -44.1081 GPRESSURE: 715 -255.933 -29.327 48.2028 -22.0546 -389.504 140.44 39.0421 142.139 -24.7386 ENERGY: 715 2659.6718 4703.9753 6244.3465 27.7659 -96249.8486 4345.3216 0.0000 0.0000 0.0000 -78268.7674 0.0000 -78268.7674 -78268.7674 0.0000 -210.9541 -223.3919 389376.0663 -210.9541 -223.3919 PRESSURE: 716 -289.282 -97.5464 53.3916 -97.5464 -479.285 175.895 53.3916 175.895 -56.4266 GPRESSURE: 716 -334.133 -114.025 36.8049 -104.362 -527.772 169.463 23.2676 174.478 -48.896 ENERGY: 716 2863.8912 4752.5560 6242.2396 28.4266 -96330.9009 4309.7253 0.0000 0.0000 0.0000 -78134.0621 0.0000 -78134.0621 -78134.0621 0.0000 -274.9981 -303.6004 389376.0663 -274.9981 -303.6004 LINE MINIMIZER BRACKET: DX 0.000466649 0.000933298 DU -66.7061 134.705 DUDX -234032 -50949.5 349640 PRESSURE: 717 -239.177 -19.3177 64.9707 -19.3177 -365.435 140.961 64.9707 140.961 -44.585 GPRESSURE: 717 -265.423 -38.3033 46.2154 -30.4538 -405.562 143.993 36.5377 145.875 -28.7158 ENERGY: 717 2672.0869 4705.3589 6243.9554 27.8427 -96260.4385 4339.1929 0.0000 0.0000 0.0000 -78272.0016 0.0000 -78272.0016 -78272.0016 0.0000 -216.3992 -233.2336 389376.0663 -216.3992 -233.2336 LINE MINIMIZER BRACKET: DX 0.00012175 0.000811548 DU -3.23426 137.94 DUDX -50949.5 -1864.51 349640 PRESSURE: 718 -242.031 -25.5084 64.0002 -25.5084 -374.372 144.136 64.0002 144.136 -45.092 GPRESSURE: 718 -271.897 -44.6159 45.0153 -36.4407 -416.553 146.367 34.9883 148.428 -31.2194 ENERGY: 718 2682.6291 4707.0630 6243.7126 27.8966 -96267.5027 4335.3774 0.0000 0.0000 0.0000 -78270.8241 0.0000 -78270.8241 -78270.8241 0.0000 -220.4983 -239.8899 389376.0663 -220.4983 -239.8899 LINE MINIMIZER BRACKET: DX 0.00012175 8.11548e-05 DU -3.23426 1.17759 DUDX -50949.5 -1864.51 31302.9 PRESSURE: 719 -239.44 -19.9176 64.8745 -19.9176 -366.311 141.278 64.8745 141.278 -44.621 GPRESSURE: 719 -266.063 -38.9199 46.0919 -31.0357 -406.657 144.231 36.3797 146.129 -28.9636 ENERGY: 719 2673.0589 4705.5009 6243.9305 27.8480 -96261.1432 4338.8018 0.0000 0.0000 0.0000 -78272.0031 0.0000 -78272.0031 -78272.0031 0.0000 -216.7905 -233.8943 389376.0663 -216.7905 -233.8943 LINE MINIMIZER BRACKET: DX 8.11548e-06 7.30393e-05 DU -0.00140967 1.179 DUDX -1864.51 1435.31 31302.9 LINE MINIMIZER REDUCING GRADIENT FROM 464839 TO 464.839 PRESSURE: 720 -232.171 5.45924 47.5015 5.45924 -345.086 132.345 47.5015 132.345 -50.1054 GPRESSURE: 720 -280.13 -8.14558 35.9908 2.00068 -392.547 140.227 24.1697 143.035 -52.8243 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 2627.8356 4677.2638 6241.6750 25.3041 -96305.0989 4314.3308 0.0000 0.0000 0.0000 -78418.6896 0.0000 -78418.6896 -78418.6896 0.0000 -209.1210 -241.8338 389376.0663 -209.1210 -241.8338 PRESSURE: 721 -241.184 21.8789 29.921 21.8789 -347.546 127.089 29.921 127.089 -61.6679 GPRESSURE: 721 -290.789 20.7653 29.4028 32.2236 -390.449 138.751 15.3538 143.488 -72.7611 ENERGY: 721 2647.0127 4669.3511 6239.9284 24.5837 -96349.2694 4296.1095 0.0000 0.0000 0.0000 -78472.2841 0.0000 -78472.2841 -78472.2841 0.0000 -216.7993 -251.3333 389376.0663 -216.7993 -251.3333 PRESSURE: 722 -315.447 27.8691 -10.3127 27.8691 -423.373 126.846 -10.3127 126.846 -104.156 GPRESSURE: 722 -303.76 67.8345 22.8096 79.9642 -423.64 142.279 3.0077 152.962 -101.004 ENERGY: 722 2887.2113 4715.7089 6238.6791 26.4161 -96438.5756 4276.1084 0.0000 0.0000 0.0000 -78294.4517 0.0000 -78294.4517 -78294.4517 0.0000 -280.9920 -276.1344 389376.0663 -280.9920 -276.1344 LINE MINIMIZER BRACKET: DX 0.000413676 0.000827351 DU -53.5945 177.832 DUDX -242950 -15779.7 446084 PRESSURE: 723 -245.122 24.0959 26.3058 24.0959 -350.901 126.496 26.3058 126.496 -64.7674 GPRESSURE: 723 -292.563 26.2074 28.4401 37.8392 -391.529 138.754 13.9053 143.975 -76.3284 ENERGY: 723 2658.8178 4670.2609 6239.6574 24.6016 -96358.1313 4293.1269 0.0000 0.0000 0.0000 -78471.6668 0.0000 -78471.6668 -78471.6668 0.0000 -220.2634 -253.4735 389376.0663 -220.2634 -253.4735 LINE MINIMIZER BRACKET: DX 0.000413676 8.27351e-05 DU -53.5945 0.617293 DUDX -242950 -15779.7 30125.1 PRESSURE: 724 -242.419 22.6794 28.7067 22.6794 -348.575 126.86 28.7067 126.86 -62.6623 GPRESSURE: 724 -291.385 22.6366 29.0715 34.1563 -390.755 138.729 14.858 143.627 -73.9597 ENERGY: 724 2650.7191 4669.5664 6239.8331 24.5845 -96352.2597 4295.0729 0.0000 0.0000 0.0000 -78472.4835 0.0000 -78472.4835 -78472.4835 0.0000 -217.8853 -252.0334 389376.0663 -217.8853 -252.0334 LINE MINIMIZER BRACKET: DX 2.80871e-05 5.4648e-05 DU -0.199341 0.816634 DUDX -15779.7 -210.535 30125.1 LINE MINIMIZER REDUCING GRADIENT FROM 269681 TO 269.681 PRESSURE: 725 -267.346 24.3973 31.1706 24.3973 -365.731 135.739 31.1706 135.739 -55.2683 GPRESSURE: 725 -328.533 14.205 28.3105 27.0774 -421.882 147.881 11.8105 154.764 -94.2083 ENERGY: 725 2619.9507 4635.1864 6237.4872 24.5556 -96381.6463 4280.6345 0.0000 0.0000 0.0000 -78583.8318 0.0000 -78583.8318 -78583.8318 0.0000 -229.4486 -281.5411 389376.0663 -229.4486 -281.5411 PRESSURE: 726 -299.494 22.51 31.2354 22.51 -391.773 140.613 31.2354 140.613 -56.9061 GPRESSURE: 726 -367.153 4.33151 26.8972 18.3905 -452.677 154.373 7.6686 163.722 -114.181 ENERGY: 726 2613.0638 4613.5558 6235.3419 24.7656 -96411.2091 4269.2956 0.0000 0.0000 0.0000 -78655.1863 0.0000 -78655.1863 -78655.1863 0.0000 -249.3909 -311.3371 389376.0663 -249.3909 -311.3371 PRESSURE: 727 -385.626 8.16264 20.4631 8.16264 -470.734 141.375 20.4631 141.375 -86.6796 GPRESSURE: 727 -448.689 -19.5286 19.494 -3.19769 -513.128 161.071 -6.25075 176.599 -153.995 ENERGY: 727 2668.7701 4610.0747 6231.8355 25.8840 -96470.6808 4255.7160 0.0000 0.0000 0.0000 -78678.4005 0.0000 -78678.4005 -78678.4005 0.0000 -314.3465 -371.9373 389376.0663 -314.3465 -371.9373 PRESSURE: 728 -650.768 -61.2308 -63.7952 -61.2308 -731.764 133.165 -63.7952 133.165 -206.905 GPRESSURE: 728 -619.484 -94.107 -32.6629 -64.2413 -625.09 157.051 -82.9291 197.348 -203.989 ENERGY: 728 3042.8512 4750.6914 6227.7036 30.9511 -96591.3753 4285.2264 0.0000 0.0000 0.0000 -78253.9517 0.0000 -78253.9517 -78253.9517 0.0000 -529.8124 -482.8545 389376.0663 -529.8124 -482.8545 LINE MINIMIZER BRACKET: DX 0.000974723 0.00194945 DU -23.2142 424.449 DUDX -105490 57260.7 385393 PRESSURE: 729 -351.802 14.8194 26.239 14.8194 -438.726 142.298 26.239 142.298 -72.4061 GPRESSURE: 729 -419.25 -10.4659 23.0305 5.01825 -491.938 159.64 -0.272766 172.792 -140.081 ENERGY: 729 2638.7248 4605.1789 6232.9500 25.3835 -96449.6284 4259.0607 0.0000 0.0000 0.0000 -78688.3306 0.0000 -78688.3306 -78688.3306 0.0000 -287.6446 -350.4231 389376.0663 -287.6446 -350.4231 LINE MINIMIZER BRACKET: DX 0.000630523 0.0003442 DU -33.1443 9.93007 DUDX -105490 41.9704 57260.7 LINE MINIMIZER REDUCING GRADIENT FROM 243675 TO 243.675 PRESSURE: 730 -411.811 26.4101 13.8543 26.4101 -490.012 156.203 13.8543 156.203 -145.307 GPRESSURE: 730 -434.366 0.20128 9.93403 13.4135 -504.858 156.069 -22.1789 172.045 -169.595 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 2628.5899 4561.0579 6228.3867 24.9747 -96509.6539 4245.2156 0.0000 0.0000 0.0000 -78821.4292 0.0000 -78821.4292 -78821.4292 0.0000 -349.0437 -369.6063 389376.0663 -349.0437 -369.6063 PRESSURE: 731 -498.235 24.1369 -6.38556 24.1369 -585.545 166.478 -6.38556 166.478 -234.839 GPRESSURE: 731 -449.022 -1.5587 -11.8604 9.93438 -532.962 146.184 -52.0011 165.635 -200.833 ENERGY: 731 2727.7294 4552.0235 6224.8911 24.8995 -96570.4714 4241.2347 0.0000 0.0000 0.0000 -78799.6932 0.0000 -78799.6932 -78799.6932 0.0000 -439.5395 -394.2720 389376.0663 -439.5395 -394.2720 LINE MINIMIZER BRACKET: DX 0.000853729 0.000853729 DU -133.099 21.736 DUDX -243675 -67062.9 120007 PRESSURE: 732 -440.258 27.2303 7.54585 27.2303 -519.608 160.262 7.54585 160.262 -176.079 GPRESSURE: 732 -440.013 1.16749 3.20893 13.608 -513.387 153.148 -31.8624 170.244 -180.962 ENERGY: 732 2651.6743 4553.6847 6227.0043 24.9152 -96531.6182 4242.4021 0.0000 0.0000 0.0000 -78831.9377 0.0000 -78831.9377 -78831.9377 0.0000 -378.6482 -378.1208 389376.0663 -378.6482 -378.1208 LINE MINIMIZER BRACKET: DX 0.000309402 0.000544327 DU -10.5085 32.2445 DUDX -67062.9 -712.501 120007 PRESSURE: 733 -445.631 27.2038 6.31946 27.2038 -525.43 160.919 6.31946 160.919 -181.677 GPRESSURE: 733 -441.004 1.17884 1.8943 13.497 -515.108 152.54 -33.6873 169.845 -182.945 ENERGY: 733 2657.2351 4552.8674 6226.7751 24.9088 -96535.4951 4242.0529 0.0000 0.0000 0.0000 -78831.6558 0.0000 -78831.6558 -78831.6558 0.0000 -384.2461 -379.6857 389376.0663 -384.2461 -379.6857 LINE MINIMIZER BRACKET: DX 0.000309402 5.44327e-05 DU -10.5085 0.281909 DUDX -67062.9 -712.501 11114.7 PRESSURE: 734 -440.803 27.2343 7.4294 27.2343 -520.18 160.33 7.4294 160.33 -176.643 GPRESSURE: 734 -440.125 1.17494 3.08396 13.6033 -513.555 153.091 -32.039 170.207 -181.167 ENERGY: 734 2652.2101 4553.5965 6226.9812 24.9145 -96532.0116 4242.3651 0.0000 0.0000 0.0000 -78831.9442 0.0000 -78831.9442 -78831.9442 0.0000 -379.2086 -378.2822 389376.0663 -379.2086 -378.2822 LINE MINIMIZER BRACKET: DX 5.44327e-06 4.89894e-05 DU -0.00652362 0.288433 DUDX -712.501 468.055 11114.7 PRESSURE: 735 -440.728 27.2336 7.44652 27.2336 -520.105 160.319 7.44652 160.319 -176.564 GPRESSURE: 735 -440.111 1.17371 3.10228 13.604 -513.537 153.097 -32.0135 170.21 -181.138 ENERGY: 735 2652.1346 4553.6088 6226.9844 24.9146 -96531.9589 4242.3703 0.0000 0.0000 0.0000 -78831.9463 0.0000 -78831.9463 -78831.9463 0.0000 -379.1323 -378.2620 389376.0663 -379.1323 -378.2620 LINE MINIMIZER BRACKET: DX 4.67888e-06 7.64388e-07 DU -0.00861611 0.00209249 DUDX -712.501 302.249 468.055 PRESSURE: 736 -440.68 27.2344 7.45763 27.2344 -520.056 160.313 7.45763 160.313 -176.515 GPRESSURE: 736 -440.1 1.17444 3.11421 13.6055 -513.522 153.101 -31.997 170.213 -181.12 ENERGY: 736 2652.0884 4553.6163 6226.9864 24.9147 -96531.9245 4242.3735 0.0000 0.0000 0.0000 -78831.9452 0.0000 -78831.9452 -78831.9452 0.0000 -379.0835 -378.2474 389376.0663 -379.0835 -378.2474 LINE MINIMIZER BRACKET: DX 4.67888e-07 7.64388e-07 DU -0.00106238 0.00209249 DUDX 200.789 302.249 468.055 PRESSURE: 737 -440.728 27.2336 7.44652 27.2336 -520.105 160.319 7.44652 160.319 -176.564 GPRESSURE: 737 -440.111 1.17371 3.10227 13.604 -513.537 153.097 -32.0135 170.21 -181.138 ENERGY: 737 2652.1346 4553.6088 6226.9844 24.9146 -96531.9589 4242.3703 0.0000 0.0000 0.0000 -78831.9463 0.0000 -78831.9463 -78831.9463 0.0000 -379.1323 -378.2620 389376.0663 -379.1323 -378.2620 LINE MINIMIZER REDUCING GRADIENT FROM 307667 TO 307.667 PRESSURE: 738 -525.563 10.833 2.61516 10.833 -586.321 166.753 2.61516 166.753 -223.385 GPRESSURE: 738 -490.451 -9.99524 0.354162 0.308724 -549.209 152.093 -37.6084 171.494 -205.927 ENERGY: 738 2636.4805 4530.2879 6224.5155 24.7727 -96567.4169 4232.9262 0.0000 0.0000 0.0000 -78918.4340 0.0000 -78918.4340 -78918.4340 0.0000 -445.0892 -415.1956 389376.0663 -445.0892 -415.1956 PRESSURE: 739 -623.397 -8.98792 -1.65398 -8.98792 -663.348 175.164 -1.65398 175.164 -274.301 GPRESSURE: 739 -544.352 -24.9658 -2.38495 -16.75 -588.606 152.08 -43.1658 173.989 -230.304 ENERGY: 739 2653.7517 4516.1394 6222.2522 24.6773 -96603.1846 4225.6561 0.0000 0.0000 0.0000 -78960.7079 0.0000 -78960.7079 -78960.7079 0.0000 -520.3490 -454.4207 389376.0663 -520.3490 -454.4207 PRESSURE: 740 -858.1 -58.0759 -8.77 -58.0759 -849.378 198.989 -8.77 198.989 -387.507 GPRESSURE: 740 -662.693 -66.2756 -7.94381 -62.3866 -677.891 155.8 -55.7157 184.303 -276.632 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 2793.3483 4515.5206 6218.2166 24.8681 -96675.6464 4218.7575 0.0000 0.0000 0.0000 -78904.9353 0.0000 -78904.9353 -78904.9353 0.0000 -698.3281 -539.0722 389376.0663 -698.3281 -539.0722 LINE MINIMIZER BRACKET: DX 0.000350961 0.000701921 DU -42.2739 55.7727 DUDX -184332 -55717.3 218636 PRESSURE: 741 -667.508 -18.0898 -3.28018 -18.0898 -698.287 179.303 -3.28018 179.303 -296.475 GPRESSURE: 741 -567.603 -32.2269 -3.53437 -24.866 -605.962 152.45 -45.5307 175.494 -240.203 ENERGY: 741 2670.8290 4512.9934 6221.3702 24.6622 -96618.0394 4223.3358 0.0000 0.0000 0.0000 -78964.8488 0.0000 -78964.8488 -78964.8488 0.0000 -554.0897 -471.2559 389376.0663 -554.0897 -471.2559 LINE MINIMIZER BRACKET: DX 0.000144662 0.000557259 DU -4.14088 59.9135 DUDX -55717.3 -1136.05 218636 PRESSURE: 742 -685.099 -21.7517 -3.87349 -21.7517 -712.192 180.982 -3.87349 180.982 -305.17 GPRESSURE: 742 -576.725 -35.2105 -3.96785 -28.1779 -612.768 152.626 -46.4482 176.133 -243.964 ENERGY: 742 2678.9951 4512.2004 6221.0377 24.6617 -96623.7586 4222.5547 0.0000 0.0000 0.0000 -78964.3090 0.0000 -78964.3090 -78964.3090 0.0000 -567.4869 -477.8190 389376.0663 -567.4869 -477.8190 LINE MINIMIZER BRACKET: DX 0.000144662 5.57259e-05 DU -4.14088 0.539843 DUDX -55717.3 -1136.05 20142.7 PRESSURE: 743 -669.246 -18.4564 -3.33976 -18.4564 -699.652 179.462 -3.33976 179.462 -297.346 GPRESSURE: 743 -568.505 -32.5244 -3.57763 -25.196 -606.625 152.461 -45.622 175.549 -240.586 ENERGY: 743 2671.6056 4512.9036 6221.3367 24.6620 -96618.6065 4223.2548 0.0000 0.0000 0.0000 -78964.8437 0.0000 -78964.8437 -78964.8437 0.0000 -555.4146 -471.9054 389376.0663 -555.4146 -471.9054 LINE MINIMIZER BRACKET: DX 0.000144662 5.57259e-06 DU -4.14088 0.00514386 DUDX -55717.3 -1136.05 985.481 PRESSURE: 744 -667.984 -18.193 -3.29343 -18.193 -698.665 179.349 -3.29343 179.349 -296.711 GPRESSURE: 744 -567.849 -32.3112 -3.54337 -24.9592 -606.147 152.455 -45.5528 175.511 -240.306 ENERGY: 744 2671.0424 4512.9684 6221.3609 24.6622 -96618.1945 4223.3134 0.0000 0.0000 0.0000 -78964.8473 0.0000 -78964.8473 -78964.8473 0.0000 -554.4536 -471.4337 389376.0663 -554.4536 -471.4337 LINE MINIMIZER BRACKET: DX 0.000144662 1.53725e-06 DU -4.14088 0.0015672 DUDX -55717.3 -1136.05 -550.985 PRESSURE: 745 -667.508 -18.0898 -3.28018 -18.0898 -698.287 179.303 -3.28018 179.303 -296.475 GPRESSURE: 745 -567.603 -32.2269 -3.53437 -24.866 -605.962 152.45 -45.5307 175.494 -240.203 ENERGY: 745 2670.8290 4512.9934 6221.3702 24.6622 -96618.0395 4223.3358 0.0000 0.0000 0.0000 -78964.8488 0.0000 -78964.8488 -78964.8488 0.0000 -554.0897 -471.2559 389376.0663 -554.0897 -471.2559 LINE MINIMIZER REDUCING GRADIENT FROM 266520 TO 266.52 PRESSURE: 746 -687.474 -17.4433 -10.4628 -17.4433 -716.501 172.807 -10.4628 172.807 -327.709 GPRESSURE: 746 -581.38 -25.9966 -5.63946 -18.7212 -614.775 151.757 -47.9738 177.549 -268.108 ENERGY: 746 2661.3051 4485.8888 6218.9310 24.3199 -96652.8919 4210.6325 0.0000 0.0000 0.0000 -79051.8146 0.0000 -79051.8146 -79051.8146 0.0000 -577.2280 -488.0876 389376.0663 -577.2280 -488.0876 PRESSURE: 747 -712.768 -17.967 -17.6413 -17.967 -741.257 167.896 -17.6413 167.896 -364.097 GPRESSURE: 747 -593.409 -20.9391 -8.79975 -14.0348 -624.033 152.014 -51.3592 180.449 -294.537 ENERGY: 747 2662.3627 4465.1394 6216.7023 24.3709 -96688.4491 4200.8397 0.0000 0.0000 0.0000 -79119.0340 0.0000 -79119.0340 -79119.0340 0.0000 -606.0406 -503.9928 389376.0663 -606.0406 -503.9928 PRESSURE: 748 -779.887 -21.8085 -31.7153 -21.8085 -808.836 163.283 -31.7153 163.283 -452.951 GPRESSURE: 748 -613.259 -13.6279 -17.1622 -8.66487 -642.641 155.128 -60.619 189.005 -343.812 ENERGY: 748 2695.5491 4443.4188 6212.8265 25.6188 -96761.1267 4189.3973 0.0000 0.0000 0.0000 -79194.3161 0.0000 -79194.3161 -79194.3161 0.0000 -680.5578 -533.2372 389376.0663 -680.5578 -533.2372 PRESSURE: 749 -985.802 -39.8697 -62.6961 -39.8697 -1002.86 188.071 -62.6961 188.071 -684.883 GPRESSURE: 749 -641.935 -9.609 -42.4453 -24.9116 -668.476 181.893 -103.791 231.408 -416.607 ENERGY: 749 2886.1275 4482.7321 6207.0908 31.7458 -96913.0128 4208.0323 0.0000 0.0000 0.0000 -79097.2844 0.0000 -79097.2844 -79097.2844 0.0000 -891.1814 -575.6728 389376.0663 -891.1814 -575.6728 LINE MINIMIZER BRACKET: DX 0.000729103 0.00145821 DU -75.2821 97.0318 DUDX -157231 -48890 191308 PRESSURE: 750 -815.314 -24.4208 -37.7186 -24.4208 -844.274 163.965 -37.7186 163.965 -496.789 GPRESSURE: 750 -620.423 -11.5309 -21.4407 -8.20683 -650.232 157.82 -65.9803 194.285 -362.969 TIMING: 750 CPU: 128.03, 0.161609/step Wall: 128.03, 0.161609/step, 0.145897 hours remaining, 2581.902344 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: 750 2721.9962 4442.4102 6211.4014 26.5694 -96792.5317 4187.9858 0.0000 0.0000 0.0000 -79202.1687 0.0000 -79202.1687 -79202.1687 0.0000 -718.7924 -544.5410 389376.0663 -718.7924 -544.5410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750 LINE MINIMIZER BRACKET: DX 0.000308805 0.0011494 DU -7.85255 104.884 DUDX -48890 -1875.51 191308 WRITING COORDINATES TO DCD FILE AT STEP 750 WRITING COORDINATES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART COORDINATES The last position output (seq=750) takes 0.006 seconds, 2582.266 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=750) takes 0.004 seconds, 2582.266 MB of memory in use PRESSURE: 751 -829.62 -25.5566 -39.9757 -25.5566 -858.465 164.684 -39.9757 164.684 -513.983 GPRESSURE: 751 -622.953 -10.9184 -23.1355 -8.40155 -652.99 159.077 -68.2838 196.569 -369.759 ENERGY: 751 2733.7272 4443.3036 6210.9018 26.9800 -96804.3470 4188.0493 0.0000 0.0000 0.0000 -79201.3851 0.0000 -79201.3851 -79201.3851 0.0000 -734.0226 -548.5672 389376.0663 -734.0226 -548.5672 LINE MINIMIZER BRACKET: DX 0.000308805 0.00011494 DU -7.85255 0.783536 DUDX -48890 -1875.51 15949.7 PRESSURE: 752 -816.825 -24.5455 -37.9618 -24.5455 -845.772 164.031 -37.9618 164.031 -498.61 GPRESSURE: 752 -620.697 -11.4678 -21.6205 -8.22397 -650.524 157.95 -66.2197 194.524 -363.699 ENERGY: 752 2723.2124 4442.4733 6211.3468 26.6122 -96793.7953 4187.9766 0.0000 0.0000 0.0000 -79202.1741 0.0000 -79202.1741 -79202.1741 0.0000 -720.4023 -544.9734 389376.0663 -720.4023 -544.9734 LINE MINIMIZER BRACKET: DX 1.24e-05 0.00010254 DU -0.00541615 0.788952 DUDX -1875.51 37.483 15949.7 LINE MINIMIZER REDUCING GRADIENT FROM 340286 TO 340.286 PRESSURE: 753 -848.988 -17.3188 -46.9456 -17.3188 -856.784 161.711 -46.9456 161.711 -578.623 GPRESSURE: 753 -666.602 -3.90502 -20.4591 3.67073 -659.318 155.675 -57.0646 191.528 -420.726 ENERGY: 753 2693.1100 4422.6783 6206.8682 27.2861 -96884.7610 4169.5601 0.0000 0.0000 0.0000 -79365.2584 0.0000 -79365.2584 -79365.2584 0.0000 -761.4651 -582.2153 389376.0663 -761.4651 -582.2153 PRESSURE: 754 -914.007 -14.744 -59.7228 -14.744 -898.629 163.446 -59.7228 163.446 -678.577 GPRESSURE: 754 -710.699 5.16819 -21.0582 15.9149 -666.136 157.39 -48.1377 193.922 -470.863 ENERGY: 754 2718.2145 4424.0294 6202.7699 27.9156 -96978.2799 4162.5292 0.0000 0.0000 0.0000 -79442.8213 0.0000 -79442.8213 -79442.8213 0.0000 -830.4042 -615.8994 389376.0663 -830.4042 -615.8994 PRESSURE: 755 -1129.32 -2.9165 -88.221 -2.9165 -1051.8 193.772 -88.221 193.772 -919.137 GPRESSURE: 755 -779.142 59.3312 -26.7562 64.521 -641.185 194.65 -19.0247 238.536 -511.765 ENERGY: 755 2922.1770 4486.4955 6195.8575 28.8666 -97172.7771 4206.9712 0.0000 0.0000 0.0000 -79332.4094 0.0000 -79332.4094 -79332.4094 0.0000 -1033.4194 -644.0306 389376.0663 -1033.4194 -644.0306 LINE MINIMIZER BRACKET: DX 0.000604787 0.00120957 DU -77.5629 110.412 DUDX -198649 -57111.7 251910 PRESSURE: 756 -947.543 -14.181 -65.333 -14.181 -922.111 165.732 -65.333 165.732 -721.741 GPRESSURE: 756 -726.828 10.274 -21.6811 21.5779 -667.246 159.739 -44.3837 197.063 -487.118 ENERGY: 756 2742.1531 4430.0219 6201.3007 28.1330 -97014.9369 4163.5833 0.0000 0.0000 0.0000 -79449.7449 0.0000 -79449.7449 -79449.7449 0.0000 -863.7983 -627.0640 389376.0663 -863.7983 -627.0640 LINE MINIMIZER BRACKET: DX 0.000232763 0.000976812 DU -6.92356 117.335 DUDX -57111.7 -1942.33 251910 PRESSURE: 757 -962.956 -13.9347 -67.7217 -13.9347 -933.068 167.054 -67.7217 167.054 -740.522 GPRESSURE: 757 -733.378 12.828 -21.9765 24.2057 -667.285 161.138 -42.6629 198.895 -493.209 ENERGY: 757 2754.4880 4433.4154 6200.7031 28.2193 -97030.4443 4164.7995 0.0000 0.0000 0.0000 -79448.8190 0.0000 -79448.8190 -79448.8190 0.0000 -878.8486 -631.2905 389376.0663 -878.8486 -631.2905 LINE MINIMIZER BRACKET: DX 0.000232763 9.76812e-05 DU -6.92356 0.925871 DUDX -57111.7 -1942.33 21464 PRESSURE: 758 -949.054 -14.1627 -65.581 -14.1627 -923.189 165.852 -65.581 165.852 -723.592 GPRESSURE: 758 -727.493 10.5115 -21.7195 21.8285 -667.274 159.865 -44.225 197.229 -487.737 ENERGY: 758 2743.3263 4430.3381 6201.2404 28.1417 -97016.4862 4163.6830 0.0000 0.0000 0.0000 -79449.7567 0.0000 -79449.7567 -79449.7567 0.0000 -865.2785 -627.5014 389376.0663 -865.2785 -627.5014 LINE MINIMIZER BRACKET: DX 9.76812e-06 8.79131e-05 DU -0.0117957 0.937667 DUDX -1942.33 390.311 21464 PRESSURE: 759 -948.874 -14.1614 -65.5523 -14.1614 -923.056 165.84 -65.5523 165.84 -723.364 GPRESSURE: 759 -727.417 10.4859 -21.7163 21.8016 -667.269 159.852 -44.2461 197.211 -487.66 ENERGY: 759 2743.1823 4430.2992 6201.2478 28.1407 -97016.2976 4163.6705 0.0000 0.0000 0.0000 -79449.7571 0.0000 -79449.7571 -79449.7571 0.0000 -865.0981 -627.4488 389376.0663 -865.0981 -627.4488 LINE MINIMIZER BRACKET: DX 8.5751e-06 1.19302e-06 DU -0.0122731 0.00047745 DUDX -1942.33 105.411 390.311 LINE MINIMIZER REDUCING GRADIENT FROM 381757 TO 381.757 PRESSURE: 760 -959.176 -44.2196 -90.7127 -44.2196 -942.221 154.343 -90.7127 154.343 -760.247 GPRESSURE: 760 -755.637 -24.5416 -47.9077 -7.17445 -725.798 152.381 -61.2829 184.984 -527.418 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 2723.2613 4419.7074 6196.0632 28.3378 -97125.6957 4153.5572 0.0000 0.0000 0.0000 -79604.7688 0.0000 -79604.7688 -79604.7688 0.0000 -887.2148 -669.6174 389376.0663 -887.2148 -669.6174 PRESSURE: 761 -1016.46 -83.0494 -123.514 -83.0494 -998.843 142.057 -123.514 142.057 -824.18 GPRESSURE: 761 -798.974 -68.835 -84.3139 -44.5397 -788.07 148.191 -84.0008 173.783 -555.927 ENERGY: 761 2788.5997 4436.9640 6191.6308 29.2380 -97238.2812 4155.2669 0.0000 0.0000 0.0000 -79636.5818 0.0000 -79636.5818 -79636.5818 0.0000 -946.4946 -714.3237 389376.0663 -946.4946 -714.3237 PRESSURE: 762 -1257.39 -186.232 -225.824 -186.232 -1209.79 122.035 -225.824 122.035 -1009.02 GPRESSURE: 762 -924.706 -181.157 -214.529 -127.339 -898.659 186.788 -134.052 175.112 -501.825 ENERGY: 762 3189.7752 4555.9193 6184.6821 33.9365 -97472.4025 4219.7207 0.0000 0.0000 0.0000 -79288.3687 0.0000 -79288.3687 -79288.3687 0.0000 -1158.7356 -775.0632 389376.0663 -1158.7356 -775.0632 LINE MINIMIZER BRACKET: DX 0.000562967 0.00112593 DU -31.813 348.213 DUDX -167782 57470.9 587044 PRESSURE: 763 -997.693 -72.4443 -114.425 -72.4443 -981.129 145.241 -114.425 145.241 -805.649 GPRESSURE: 763 -786.631 -56.8414 -73.9794 -34.5084 -772.158 148.702 -77.9074 176.405 -550.395 ENERGY: 763 2763.9127 4429.9521 6192.6804 28.9371 -97209.6031 4153.5549 0.0000 0.0000 0.0000 -79640.5658 0.0000 -79640.5658 -79640.5658 0.0000 -928.1568 -703.0613 389376.0663 -928.1568 -703.0613 LINE MINIMIZER BRACKET: DX 0.000421038 0.000141929 DU -35.7971 3.98406 DUDX -167782 -794.293 57470.9 PRESSURE: 764 -999.43 -73.4764 -115.318 -73.4764 -982.771 144.921 -115.318 144.921 -807.443 GPRESSURE: 764 -787.812 -58.0132 -74.984 -35.4924 -773.719 148.627 -78.5174 176.132 -551.021 ENERGY: 764 2766.1295 4430.5723 6192.5735 28.9648 -97212.4530 4153.6836 0.0000 0.0000 0.0000 -79640.5292 0.0000 -79640.5292 -79640.5292 0.0000 -929.8811 -704.1841 389376.0663 -929.8811 -704.1841 LINE MINIMIZER BRACKET: DX 0.000421038 1.41929e-05 DU -35.7971 0.0366193 DUDX -167782 -794.293 4980.22 PRESSURE: 765 -997.896 -72.5635 -114.524 -72.5635 -981.321 145.203 -114.524 145.203 -805.854 GPRESSURE: 765 -786.769 -56.9771 -74.0906 -34.6225 -772.342 148.693 -77.9728 176.372 -550.465 ENERGY: 765 2764.1707 4430.0242 6192.6678 28.9404 -97209.9370 4153.5696 0.0000 0.0000 0.0000 -79640.5644 0.0000 -79640.5644 -79640.5644 0.0000 -928.3571 -703.1921 389376.0663 -928.3571 -703.1921 LINE MINIMIZER BRACKET: DX 0.000421038 1.67041e-06 DU -35.7971 0.00141491 DUDX -167782 -794.293 -115.346 PRESSURE: 766 -997.693 -72.4443 -114.425 -72.4443 -981.129 145.241 -114.425 145.241 -805.649 GPRESSURE: 766 -786.631 -56.8414 -73.9794 -34.5084 -772.158 148.702 -77.9074 176.405 -550.395 ENERGY: 766 2763.9127 4429.9521 6192.6804 28.9371 -97209.6031 4153.5549 0.0000 0.0000 0.0000 -79640.5658 0.0000 -79640.5658 -79640.5658 0.0000 -928.1568 -703.0613 389376.0663 -928.1568 -703.0613 LINE MINIMIZER REDUCING GRADIENT FROM 484906 TO 484.906 PRESSURE: 767 -997.366 -41.335 -104.078 -41.335 -936.482 141.684 -104.078 141.684 -832.783 GPRESSURE: 767 -826.245 -40.6277 -76.453 -11.2505 -787.271 157.096 -74.6228 175.486 -601.372 ENERGY: 767 2737.3469 4433.3768 6186.4694 25.0994 -97346.8941 4142.1332 0.0000 0.0000 0.0000 -79822.4685 0.0000 -79822.4685 -79822.4685 0.0000 -922.2102 -738.2958 389376.0663 -922.2102 -738.2958 PRESSURE: 768 -1037.31 -12.9707 -91.3296 -12.9707 -945.831 135.186 -91.3296 135.186 -903.831 GPRESSURE: 768 -863.336 -23.9078 -78.2865 11.9617 -813.146 165.624 -69.7056 174.561 -652.302 ENERGY: 768 2782.6728 4464.2399 6180.8274 23.4989 -97488.2213 4140.7742 0.0000 0.0000 0.0000 -79896.2082 0.0000 -79896.2082 -79896.2082 0.0000 -962.3238 -776.2617 389376.0663 -962.3238 -776.2617 PRESSURE: 769 -1238.03 33.2066 -65.6153 33.2066 -1111.97 108.211 -65.6153 108.211 -1181.2 GPRESSURE: 769 -933.371 5.06642 -88.6524 57.924 -882.592 184.53 -56.8594 171.05 -749.632 ENERGY: 769 3075.6662 4602.0059 6172.3480 24.9681 -97782.0391 4171.5348 0.0000 0.0000 0.0000 -79735.5161 0.0000 -79735.5161 -79735.5161 0.0000 -1177.0670 -855.1983 389376.0663 -1177.0670 -855.1983 LINE MINIMIZER BRACKET: DX 0.000490044 0.000980089 DU -73.7397 160.692 DUDX -258967 -42959.8 366820 PRESSURE: 770 -1050.67 -7.55802 -88.5488 -7.55802 -954.277 133.341 -88.5488 133.341 -924.15 GPRESSURE: 770 -870.828 -20.5647 -78.7588 16.6959 -819.626 167.419 -68.5324 174.306 -662.762 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 2800.7562 4474.0073 6179.7376 23.3927 -97518.0416 4141.7823 0.0000 0.0000 0.0000 -79898.3654 0.0000 -79898.3654 -79898.3654 0.0000 -976.3673 -784.4055 389376.0663 -976.3673 -784.4055 LINE MINIMIZER BRACKET: DX 0.000101743 0.000878346 DU -2.15724 162.849 DUDX -42959.8 812.187 366820 PRESSURE: 771 -1049.24 -8.08209 -88.8288 -8.08209 -953.325 133.512 -88.8288 133.512 -922.064 GPRESSURE: 771 -870.066 -20.8873 -78.7089 16.2339 -818.954 167.216 -68.653 174.31 -661.752 ENERGY: 771 2798.8162 4472.9799 6179.8451 23.4002 -97515.0547 4141.6609 0.0000 0.0000 0.0000 -79898.3525 0.0000 -79898.3525 -79898.3525 0.0000 -974.8777 -783.5906 389376.0663 -974.8777 -783.5906 LINE MINIMIZER BRACKET: DX 1.01743e-05 0.000878346 DU -0.0129119 162.849 DUDX -3550.01 812.187 366820 PRESSURE: 772 -1050.39 -7.66056 -88.5989 -7.66056 -954.079 133.376 -88.5989 133.376 -923.732 GPRESSURE: 772 -870.681 -20.6279 -78.7446 16.6054 -819.484 167.381 -68.5511 174.308 -662.555 ENERGY: 772 2800.3754 4473.8060 6179.7586 23.3941 -97517.4520 4141.7583 0.0000 0.0000 0.0000 -79898.3597 0.0000 -79898.3597 -79898.3597 0.0000 -976.0685 -784.2402 389376.0663 -976.0685 -784.2402 LINE MINIMIZER BRACKET: DX 1.9852e-06 0.000878346 DU -0.00569254 162.849 DUDX -38.7839 812.187 366820 LINE MINIMIZER REDUCING GRADIENT FROM 528970 TO 528.97 PRESSURE: 773 -1030.48 -15.8224 -80.6727 -15.8224 -967.781 126.156 -80.6727 126.156 -949.363 GPRESSURE: 773 -903.302 -28.3773 -69.0232 10.2995 -857.331 165.019 -66.561 169.577 -739.195 ENERGY: 773 2753.6113 4476.6787 6173.1857 23.9578 -97665.5079 4129.4381 0.0000 0.0000 0.0000 -80108.6363 0.0000 -80108.6363 -80108.6363 0.0000 -982.5416 -833.2759 389376.0663 -982.5416 -833.2759 PRESSURE: 774 -1060.05 -23.1823 -78.0605 -23.1823 -1023.15 120.763 -78.0605 120.763 -1016.49 GPRESSURE: 774 -939.405 -34.7735 -67.6301 6.21536 -891.429 165.564 -68.2294 166.261 -809.128 ENERGY: 774 2745.8259 4498.9949 6167.7675 26.3055 -97818.2128 4129.4727 0.0000 0.0000 0.0000 -80249.8463 0.0000 -80249.8463 -80249.8463 0.0000 -1033.2305 -879.9876 389376.0663 -1033.2305 -879.9876 PRESSURE: 775 -1271.59 -31.1656 -88.8578 -31.1656 -1248.86 116.966 -88.8578 116.966 -1286.15 GPRESSURE: 775 -1023.83 -41.5171 -86.0593 7.70876 -939.182 179.566 -85.407 167.886 -944.863 ENERGY: 775 2855.9813 4606.4747 6160.0157 37.2077 -98135.8910 4163.4865 0.0000 0.0000 0.0000 -80312.7251 0.0000 -80312.7251 -80312.7251 0.0000 -1268.8666 -969.2928 389376.0663 -1268.8666 -969.2928 PRESSURE: 776 -2301.26 -26.584 -192.845 -26.584 -2069.5 143.968 -192.845 143.968 -2381.4 GPRESSURE: 776 -1236.48 -43.8127 -230.701 52.7108 -842.915 326.118 -203.429 228.32 -1201.61 ENERGY: 776 3713.3289 5097.8941 6153.0060 88.1800 -98818.5563 4417.8980 0.0000 0.0000 0.0000 -79348.2494 0.0000 -79348.2494 -79348.2494 0.0000 -2250.7193 -1093.6655 389376.0663 -2250.7193 -1093.6655 LINE MINIMIZER BRACKET: DX 0.00092742 0.00185484 DU -62.8789 964.476 DUDX -228524 101494 1.0192e+06 PRESSURE: 777 -1186.57 -29.8275 -83.3374 -29.8275 -1165.8 117.046 -83.3374 117.046 -1185.88 GPRESSURE: 777 -996.624 -40.3551 -77.6349 5.80474 -928.458 173.124 -78.1593 165.98 -904.171 ENERGY: 777 2804.1848 4565.0639 6161.9533 33.0033 -98038.9753 4148.4545 0.0000 0.0000 0.0000 -80326.3155 0.0000 -80326.3155 -80326.3155 0.0000 -1179.4197 -943.0845 389376.0663 -1179.4197 -943.0845 LINE MINIMIZER BRACKET: DX 0.000649419 0.000278001 DU -76.4693 13.5904 DUDX -228524 -3178.7 101494 PRESSURE: 778 -1194.21 -30.0154 -83.7986 -30.0154 -1173.51 117.006 -83.7986 117.006 -1195.14 GPRESSURE: 778 -999.246 -40.5134 -78.3625 5.92689 -929.662 173.679 -78.7984 166.119 -908.22 ENERGY: 778 2808.6070 4568.8420 6161.7458 33.3862 -98048.5810 4149.7644 0.0000 0.0000 0.0000 -80326.2358 0.0000 -80326.2358 -80326.2358 0.0000 -1187.6209 -945.7095 389376.0663 -1187.6209 -945.7095 LINE MINIMIZER BRACKET: DX 0.000649419 2.78001e-05 DU -76.4693 0.079738 DUDX -228524 -3178.7 7033.24 PRESSURE: 779 -1188.55 -29.8776 -83.4557 -29.8776 -1167.82 117.035 -83.4557 117.035 -1188.32 GPRESSURE: 779 -997.304 -40.3968 -77.8242 5.83514 -928.778 173.27 -78.3246 166.016 -905.251 ENERGY: 779 2805.3311 4566.0492 6161.8984 33.1031 -98041.5010 4148.7947 0.0000 0.0000 0.0000 -80326.3244 0.0000 -80326.3244 -80326.3244 0.0000 -1181.5620 -943.7776 389376.0663 -1181.5620 -943.7776 LINE MINIMIZER BRACKET: DX 7.30681e-06 2.04933e-05 DU -0.00890342 0.0886415 DUDX -3178.7 -500.038 7033.24 LINE MINIMIZER REDUCING GRADIENT FROM 444890 TO 444.89 PRESSURE: 780 -1012.03 -30.1177 -48.2958 -30.1177 -1060.89 112.34 -48.2958 112.34 -1083.56 GPRESSURE: 780 -939.833 -53.4619 -64.1505 -14.067 -974.995 159.787 -68.6476 147.53 -971.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 2750.5877 4565.9645 6152.1728 32.4891 -98225.4011 4166.0407 0.0000 0.0000 0.0000 -80558.1463 0.0000 -80558.1463 -80558.1463 0.0000 -1052.1577 -962.1262 389376.0663 -1052.1577 -962.1262 PRESSURE: 781 -1013.11 -24.9454 -14.7539 -24.9454 -1130.32 105.796 -14.7539 105.796 -1122.34 GPRESSURE: 781 -897.574 -59.9985 -57.6474 -24.5879 -1036.19 151.792 -64.4703 134.402 -1029.38 ENERGY: 781 2971.8281 4664.6046 6144.8638 32.9231 -98422.3285 4223.4958 0.0000 0.0000 0.0000 -80384.6132 0.0000 -80384.6132 -80384.6132 0.0000 -1088.5916 -987.7151 389376.0663 -1088.5916 -987.7151 LINE MINIMIZER BRACKET: DX 0.000986587 0.000986587 DU -231.822 173.533 DUDX -444890 -28766.4 384047 PRESSURE: 782 -1004.16 -29.8797 -44.7234 -29.8797 -1060.17 111.781 -44.7234 111.781 -1081.29 GPRESSURE: 782 -935.094 -54.4334 -62.9073 -15.5442 -980.691 158.808 -67.6566 146.014 -978.136 ENERGY: 782 2760.4546 4571.4821 6151.3285 32.4848 -98244.5740 4169.7856 0.0000 0.0000 0.0000 -80559.0383 0.0000 -80559.0383 -80559.0383 0.0000 -1048.5390 -964.6402 389376.0663 -1048.5390 -964.6402 LINE MINIMIZER BRACKET: DX 9.86587e-05 0.000887928 DU -0.891985 174.425 DUDX -28766.4 12061.4 384047 PRESSURE: 783 -1006.24 -29.944 -45.7382 -29.944 -1060.19 111.956 -45.7382 111.956 -1081.75 GPRESSURE: 783 -936.447 -54.1546 -63.2513 -15.1214 -979.047 159.097 -67.9316 146.454 -976.223 ENERGY: 783 2757.3546 4569.8045 6151.5673 32.4850 -98239.0746 4168.6759 0.0000 0.0000 0.0000 -80559.1873 0.0000 -80559.1873 -80559.1873 0.0000 -1049.3960 -963.9056 389376.0663 -1049.3960 -963.9056 LINE MINIMIZER BRACKET: DX 7.04639e-05 2.81948e-05 DU -1.04092 0.148934 DUDX -28766.4 397.345 12061.4 LINE MINIMIZER REDUCING GRADIENT FROM 451847 TO 451.847 PRESSURE: 784 -1030.03 -17.6405 -40.0394 -17.6405 -985.161 119.922 -40.0394 119.922 -1024.72 GPRESSURE: 784 -1017.2 -44.8073 -57.7106 -10.2921 -993.172 156.666 -66.9235 145.111 -1012.85 ENERGY: 784 2709.5399 4545.1072 6146.3635 31.5495 -98324.1122 4177.0170 0.0000 0.0000 0.0000 -80714.5351 0.0000 -80714.5351 -80714.5351 0.0000 -1013.3036 -1007.7382 389376.0663 -1013.3036 -1007.7382 PRESSURE: 785 -1102.23 -5.19144 -36.8929 -5.19144 -947.516 128.175 -36.8929 128.175 -1006.6 GPRESSURE: 785 -1106.98 -34.4014 -55.3314 -3.96258 -1005.65 156.357 -68.4118 145.611 -1050.47 ENERGY: 785 2743.1995 4545.4306 6141.8030 30.8357 -98412.3161 4196.4384 0.0000 0.0000 0.0000 -80754.6089 0.0000 -80754.6089 -80754.6089 0.0000 -1018.7796 -1054.3665 389376.0663 -1018.7796 -1054.3665 PRESSURE: 786 -1379.53 20.8317 -53.8959 20.8317 -984.294 142.822 -53.8959 142.822 -1068.33 GPRESSURE: 786 -1286.21 -8.7627 -98.4985 13.6613 -1026.59 155.422 -112.487 145.381 -1085.48 ENERGY: 786 3062.3485 4622.7578 6135.0374 30.8584 -98597.9652 4283.6768 0.0000 0.0000 0.0000 -80463.2863 0.0000 -80463.2863 -80463.2863 0.0000 -1144.0494 -1132.7597 389376.0663 -1144.0494 -1132.7597 LINE MINIMIZER BRACKET: DX 0.000471101 0.000942201 DU -40.0738 291.323 DUDX -208431 40135 599747 PRESSURE: 787 -1087.51 -7.18724 -37.1652 -7.18724 -951.219 126.874 -37.1652 126.874 -1007.03 GPRESSURE: 787 -1092.17 -36.1312 -55.3289 -5.05925 -1003.93 156.334 -67.8481 145.475 -1044.62 ENERGY: 787 2732.2609 4543.6760 6142.4849 30.9299 -98398.0714 4192.5108 0.0000 0.0000 0.0000 -80756.2090 0.0000 -80756.2090 -80756.2090 0.0000 -1015.2526 -1046.9057 389376.0663 -1015.2526 -1046.9057 LINE MINIMIZER BRACKET: DX 0.00039559 7.55101e-05 DU -41.6739 1.60011 DUDX -208431 -452.105 40135 PRESSURE: 788 -1088.91 -6.98048 -37.1403 -6.98048 -950.791 127.008 -37.1403 127.008 -1006.95 GPRESSURE: 788 -1093.63 -35.9508 -55.3275 -4.94393 -1004.09 156.339 -67.9043 145.492 -1045.22 ENERGY: 788 2733.2589 4543.8220 6142.4158 30.9201 -98399.4844 4192.8886 0.0000 0.0000 0.0000 -80756.1790 0.0000 -80756.1790 -80756.1790 0.0000 -1015.5509 -1047.6434 389376.0663 -1015.5509 -1047.6434 LINE MINIMIZER BRACKET: DX 0.00039559 7.55101e-06 DU -41.6739 0.0300327 DUDX -208431 -452.105 3590.91 PRESSURE: 789 -1087.65 -7.16782 -37.1652 -7.16782 -951.178 126.889 -37.1652 126.889 -1007.02 GPRESSURE: 789 -1092.32 -36.1142 -55.3313 -5.04868 -1003.95 156.336 -67.8561 145.478 -1044.68 ENERGY: 789 2732.3597 4543.6903 6142.4779 30.9289 -98398.2127 4192.5485 0.0000 0.0000 0.0000 -80756.2074 0.0000 -80756.2074 -80756.2074 0.0000 -1015.2820 -1046.9794 389376.0663 -1015.2820 -1046.9794 LINE MINIMIZER BRACKET: DX 0.00039559 7.55101e-07 DU -41.6739 0.00157406 DUDX -208431 -452.105 -48.0455 PRESSURE: 790 -1087.51 -7.18724 -37.1652 -7.18724 -951.219 126.874 -37.1652 126.874 -1007.03 GPRESSURE: 790 -1092.17 -36.1312 -55.3289 -5.05925 -1003.93 156.334 -67.8481 145.475 -1044.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 2732.2609 4543.6760 6142.4849 30.9299 -98398.0714 4192.5108 0.0000 0.0000 0.0000 -80756.2090 0.0000 -80756.2090 -80756.2090 0.0000 -1015.2526 -1046.9057 389376.0663 -1015.2526 -1046.9057 LINE MINIMIZER REDUCING GRADIENT FROM 429168 TO 429.168 PRESSURE: 791 -1110.19 -32.3156 -42.6399 -32.3156 -977.718 123.918 -42.6399 123.918 -1035.85 GPRESSURE: 791 -1092.22 -63.3459 -49.7892 -35.5208 -1022.3 147.348 -66.0792 140.149 -1060.81 ENERGY: 791 2711.1173 4512.1427 6137.2109 27.7070 -98511.7599 4203.6541 0.0000 0.0000 0.0000 -80919.9279 0.0000 -80919.9279 -80919.9279 0.0000 -1041.2535 -1058.4429 389376.0663 -1041.2535 -1058.4429 PRESSURE: 792 -1170.91 -54.9128 -48.4339 -54.9128 -1044.06 119.613 -48.4339 119.613 -1101.52 GPRESSURE: 792 -1094.24 -88.7891 -44.971 -64.6713 -1041.17 140.888 -64.1812 136.223 -1079.21 ENERGY: 792 2735.9771 4501.4758 6132.9772 26.5253 -98628.8405 4222.2568 0.0000 0.0000 0.0000 -81009.6282 0.0000 -81009.6282 -81009.6282 0.0000 -1105.4958 -1071.5398 389376.0663 -1105.4958 -1071.5398 PRESSURE: 793 -1406.35 -93.9371 -60.3466 -93.9371 -1298.72 107.053 -60.3466 107.053 -1341.02 GPRESSURE: 793 -1102.44 -136.486 -37.4766 -119.827 -1080.96 133.329 -59.1156 131.259 -1122.57 ENERGY: 793 2926.3447 4545.3654 6127.8363 30.0815 -98872.6338 4281.5991 0.0000 0.0000 0.0000 -80961.4069 0.0000 -80961.4069 -80961.4069 0.0000 -1348.6953 -1101.9916 389376.0663 -1348.6953 -1101.9916 LINE MINIMIZER BRACKET: DX 0.000470317 0.000940634 DU -89.7003 48.2214 DUDX -269940 -111392 217087 PRESSURE: 794 -1234.45 -69.2048 -52.4289 -69.2048 -1112.6 115.769 -52.4289 115.769 -1167.38 GPRESSURE: 794 -1096.58 -105.588 -42.004 -84.0734 -1054.25 137.534 -62.5885 134.043 -1093.08 ENERGY: 794 2779.6914 4506.5935 6130.7247 26.8939 -98710.8130 4239.2278 0.0000 0.0000 0.0000 -81027.6815 0.0000 -81027.6815 -81027.6815 0.0000 -1171.4758 -1081.3042 389376.0663 -1171.4758 -1081.3042 LINE MINIMIZER BRACKET: DX 0.000322086 0.000618548 DU -18.0533 66.2746 DUDX -111392 -1017.85 217087 PRESSURE: 795 -1248.67 -71.8578 -53.217 -71.8578 -1128.01 114.962 -53.217 114.962 -1182.01 GPRESSURE: 795 -1097.09 -108.777 -41.4886 -87.7592 -1056.85 136.984 -62.2748 133.677 -1095.91 ENERGY: 795 2790.6051 4508.7514 6130.3524 27.0706 -98726.7585 4242.8820 0.0000 0.0000 0.0000 -81027.0971 0.0000 -81027.0971 -81027.0971 0.0000 -1186.2315 -1083.2830 389376.0663 -1186.2315 -1083.2830 LINE MINIMIZER BRACKET: DX 0.000322086 6.18548e-05 DU -18.0533 0.584429 DUDX -111392 -1017.85 20398.5 PRESSURE: 796 -1235.83 -69.4684 -52.4942 -69.4684 -1114.11 115.687 -52.4942 115.687 -1168.82 GPRESSURE: 796 -1096.62 -105.905 -41.9388 -84.4389 -1054.52 137.476 -62.5444 134.003 -1093.36 ENERGY: 796 2780.7460 4506.7922 6130.6866 26.9101 -98712.4037 4239.5875 0.0000 0.0000 0.0000 -81027.6813 0.0000 -81027.6813 -81027.6813 0.0000 -1172.9203 -1081.5001 389376.0663 -1172.9203 -1081.5001 LINE MINIMIZER BRACKET: DX 0.000322086 6.18548e-06 DU -18.0533 0.000204107 DUDX -111392 -1017.85 1119.82 LINE MINIMIZER REDUCING GRADIENT FROM 381901 TO 381.901 PRESSURE: 797 -1272.8 -38.2932 -40.1662 -38.2932 -1173.87 119.413 -40.1662 119.413 -1254.65 GPRESSURE: 797 -1103.29 -81.3113 -25.7594 -60.3558 -1066.5 134.393 -43.6826 130.431 -1133.51 ENERGY: 797 2777.8479 4475.9262 6127.2061 26.4281 -98823.4843 4246.5328 0.0000 0.0000 0.0000 -81169.5433 0.0000 -81169.5433 -81169.5433 0.0000 -1233.7725 -1101.0966 389376.0663 -1233.7725 -1101.0966 PRESSURE: 798 -1347.31 -8.92861 -32.7926 -8.92861 -1268.16 124.642 -32.7926 124.642 -1371.44 GPRESSURE: 798 -1113.56 -58.2326 -17.5591 -37.5729 -1077.94 130.748 -31.5722 125.912 -1172.86 ENERGY: 798 2825.3002 4469.2481 6124.7015 26.2213 -98937.5707 4261.4019 0.0000 0.0000 0.0000 -81230.6977 0.0000 -81230.6977 -81230.6977 0.0000 -1328.9693 -1121.4550 389376.0663 -1328.9693 -1121.4550 PRESSURE: 799 -1613.81 42.325 -28.8894 42.325 -1560.64 141.567 -28.8894 141.567 -1699.15 GPRESSURE: 799 -1151.95 -18.2193 -16.6489 3.10227 -1098.21 120.874 -20.2163 114.014 -1254.92 ENERGY: 799 3076.7413 4524.2624 6122.6972 26.4890 -99173.8669 4311.5318 0.0000 0.0000 0.0000 -81112.1452 0.0000 -81112.1452 -81112.1452 0.0000 -1624.5345 -1168.3581 389376.0663 -1624.5345 -1168.3581 LINE MINIMIZER BRACKET: DX 0.000481368 0.000962737 DU -61.1544 118.553 DUDX -210357 -43264.8 290276 PRESSURE: 800 -1372.93 -1.65961 -31.532 -1.65961 -1298.28 126.31 -31.532 126.31 -1406.85 GPRESSURE: 800 -1117.01 -52.5438 -16.4026 -31.8933 -1080.72 129.676 -29.2394 124.591 -1183.13 TIMING: 800 CPU: 136.247, 0.164344/step Wall: 136.247, 0.164344/step, 0.146084 hours remaining, 2581.277344 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: 800 2846.0384 4471.3602 6124.2139 26.2045 -98967.6102 4266.4258 0.0000 0.0000 0.0000 -81233.3675 0.0000 -81233.3675 -81233.3675 0.0000 -1359.3498 -1126.9531 389376.0663 -1359.3498 -1126.9531 LINE MINIMIZER BRACKET: DX 0.000125154 0.000837583 DU -2.66977 121.222 DUDX -43264.8 60.4732 290276 LINE MINIMIZER REDUCING GRADIENT FROM 369500 TO 369.5 PRESSURE: 801 -1353.83 -29.1533 -19.8573 -29.1533 -1282.5 135.307 -19.8573 135.307 -1389.16 GPRESSURE: 801 -1141.41 -77.3994 -9.76357 -57.1411 -1100.23 127.488 -16.4171 123.677 -1204.14 ENERGY: 801 2808.8756 4441.0372 6120.9016 26.8324 -99037.8351 4275.4318 0.0000 0.0000 0.0000 -81364.7565 0.0000 -81364.7565 -81364.7565 0.0000 -1341.8301 -1148.5957 389376.0663 -1341.8301 -1148.5957 PRESSURE: 802 -1373.99 -62.7189 -11.1189 -62.7189 -1301.88 142.908 -11.1189 142.908 -1398.42 GPRESSURE: 802 -1174.78 -107.685 -5.45169 -87.9004 -1122.28 124.08 -6.12719 121.893 -1224.08 ENERGY: 802 2831.2504 4430.3685 6118.2134 28.8011 -99110.2251 4290.5731 0.0000 0.0000 0.0000 -81411.0186 0.0000 -81411.0186 -81411.0186 0.0000 -1358.0963 -1173.7133 389376.0663 -1358.0963 -1173.7133 PRESSURE: 803 -1532.86 -149.911 -1.18059 -149.911 -1446.26 156.042 -1.18059 156.042 -1500 GPRESSURE: 803 -1268.66 -185.413 -1.56768 -166.623 -1174.37 114.524 9.29991 116.716 -1263.21 ENERGY: 803 3057.2245 4468.5496 6114.8749 38.9100 -99261.4100 4338.3609 0.0000 0.0000 0.0000 -81243.4902 0.0000 -81243.4902 -81243.4902 0.0000 -1493.0394 -1235.4153 389376.0663 -1493.0394 -1235.4153 LINE MINIMIZER BRACKET: DX 0.000472725 0.00094545 DU -46.2621 167.528 DUDX -187836 -7236.65 365334 PRESSURE: 804 -1382.7 -70.2135 -9.65159 -70.2135 -1309.96 144.306 -9.65159 144.306 -1403.58 GPRESSURE: 804 -1182.5 -114.425 -4.76563 -94.7355 -1126.98 123.27 -4.26819 121.454 -1228.02 ENERGY: 804 2842.8975 4430.6156 6117.7548 29.3941 -99124.9406 4294.3073 0.0000 0.0000 0.0000 -81409.9713 0.0000 -81409.9713 -81409.9713 0.0000 -1365.4125 -1179.1664 389376.0663 -1365.4125 -1179.1664 LINE MINIMIZER BRACKET: DX 0.000472725 9.4545e-05 DU -46.2621 1.04729 DUDX -187836 -7236.65 29196.2 PRESSURE: 805 -1375.58 -64.2005 -10.8292 -64.2005 -1303.42 143.21 -10.8292 143.21 -1399.36 GPRESSURE: 805 -1176.27 -109.021 -5.32024 -89.254 -1123.25 123.947 -5.76522 121.831 -1224.86 ENERGY: 805 2833.3613 4430.3543 6118.1207 28.9124 -99113.1432 4291.2924 0.0000 0.0000 0.0000 -81411.1021 0.0000 -81411.1021 -81411.1021 0.0000 -1359.4510 -1174.7955 389376.0663 -1359.4510 -1174.7955 LINE MINIMIZER BRACKET: DX 1.86796e-05 7.58654e-05 DU -0.0835519 1.13084 DUDX -7236.65 -49.4371 29196.2 LINE MINIMIZER REDUCING GRADIENT FROM 410039 TO 410.039 PRESSURE: 806 -1271.14 -74.1247 -5.51453 -74.1247 -1235 140.277 -5.51453 140.277 -1339.25 GPRESSURE: 806 -1140.59 -108.261 -1.62404 -88.5681 -1112.97 125.919 2.19893 126.575 -1233.68 ENERGY: 806 2786.3603 4395.7633 6113.9630 25.2544 -99175.6313 4301.2628 0.0000 0.0000 0.0000 -81553.0276 0.0000 -81553.0276 -81553.0276 0.0000 -1281.7951 -1162.4156 389376.0663 -1281.7951 -1162.4156 PRESSURE: 807 -1202.74 -88.5218 -0.274134 -88.5218 -1207.15 136.576 -0.274134 136.576 -1309.25 GPRESSURE: 807 -1109.62 -110.316 2.8602 -90.6151 -1106.41 128.273 10.6782 132.092 -1242.89 ENERGY: 807 2785.2051 4381.6948 6110.7201 22.8314 -99240.1312 4317.1561 0.0000 0.0000 0.0000 -81622.5236 0.0000 -81622.5236 -81622.5236 0.0000 -1239.7127 -1152.9701 389376.0663 -1239.7127 -1152.9701 PRESSURE: 808 -1176.58 -131.511 10.5803 -131.511 -1270.12 128.452 10.5803 128.452 -1340.74 GPRESSURE: 808 -1062.17 -123.014 14.4272 -102.972 -1102.14 134.029 30.3649 145.296 -1263.26 ENERGY: 808 2923.1301 4412.7560 6107.4394 21.2557 -99374.9670 4366.8302 0.0000 0.0000 0.0000 -81543.5556 0.0000 -81543.5556 -81543.5556 0.0000 -1262.4790 -1142.5222 389376.0663 -1262.4790 -1142.5222 LINE MINIMIZER BRACKET: DX 0.000436459 0.000872917 DU -69.496 78.9681 DUDX -242009 -76132.3 258244 PRESSURE: 809 -1183.58 -96.7096 2.16129 -96.7096 -1207.76 134.799 2.16129 134.799 -1305.57 GPRESSURE: 809 -1096.99 -112.275 5.21294 -92.524 -1104.52 129.519 14.8478 134.922 -1247.21 ENERGY: 809 2800.0925 4381.9485 6109.5834 22.1065 -99270.2159 4326.3763 0.0000 0.0000 0.0000 -81630.1088 0.0000 -81630.1088 -81630.1088 0.0000 -1232.3060 -1149.5727 389376.0663 -1232.3060 -1149.5727 LINE MINIMIZER BRACKET: DX 0.000199455 0.000673462 DU -7.58514 86.5532 DUDX -76132.3 -147.17 258244 LINE MINIMIZER REDUCING GRADIENT FROM 319060 TO 319.06 PRESSURE: 810 -1216.76 -90.8454 4.57174 -90.8454 -1231.48 133.505 4.57174 133.505 -1326.26 GPRESSURE: 810 -1125.14 -100.762 6.72464 -82.1723 -1113.3 132.641 18.519 136.384 -1255.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 2781.1933 4363.9784 6106.2096 21.3484 -99360.8094 4336.5353 0.0000 0.0000 0.0000 -81751.5443 0.0000 -81751.5443 -81751.5443 0.0000 -1258.1636 -1164.7964 389376.0663 -1258.1636 -1164.7964 PRESSURE: 811 -1282.96 -83.4015 6.73735 -83.4015 -1281.38 131.527 6.73735 131.527 -1373.55 GPRESSURE: 811 -1160.3 -88.6879 7.26483 -71.1673 -1121.06 135.642 21.3181 137.546 -1267.71 ENERGY: 811 2804.9989 4362.0749 6103.6917 22.2022 -99452.9147 4351.2443 0.0000 0.0000 0.0000 -81808.7027 0.0000 -81808.7027 -81808.7027 0.0000 -1312.6283 -1183.0237 389376.0663 -1312.6283 -1183.0237 PRESSURE: 812 -1515.14 -63.5036 10.9211 -63.5036 -1460.4 127.211 10.9211 127.211 -1547.78 GPRESSURE: 812 -1251.44 -62.1761 5.80925 -46.2992 -1134.6 141.976 24.5987 139.831 -1299.78 ENERGY: 812 2987.2093 4406.9558 6101.0508 29.4564 -99641.7939 4394.7356 0.0000 0.0000 0.0000 -81722.3861 0.0000 -81722.3861 -81722.3861 0.0000 -1507.7711 -1228.6044 389376.0663 -1507.7711 -1228.6044 LINE MINIMIZER BRACKET: DX 0.000482073 0.000964146 DU -57.1584 86.3166 DUDX -185753 -50601.5 233004 PRESSURE: 813 -1315.09 -80.2844 7.51288 -80.2844 -1305.95 130.729 7.51288 130.729 -1397.23 GPRESSURE: 813 -1174.78 -84.1247 7.26839 -66.9568 -1123.74 136.728 22.1629 137.938 -1272.76 ENERGY: 813 2824.3857 4365.3621 6102.9910 22.9435 -99486.6288 4357.6867 0.0000 0.0000 0.0000 -81813.2597 0.0000 -81813.2597 -81813.2597 0.0000 -1339.4246 -1190.4264 389376.0663 -1339.4246 -1190.4264 LINE MINIMIZER BRACKET: DX 0.000174081 0.000790065 DU -4.55701 90.8736 DUDX -50601.5 -749.452 233004 PRESSURE: 814 -1331.02 -78.8143 7.8462 -78.8143 -1318.28 130.343 7.8462 130.343 -1409.11 GPRESSURE: 814 -1181.57 -82.0394 7.21659 -65.0168 -1124.97 137.21 22.4982 138.092 -1275.15 ENERGY: 814 2835.1100 4367.5525 6102.7080 23.3595 -99501.9778 4360.8113 0.0000 0.0000 0.0000 -81812.4363 0.0000 -81812.4363 -81812.4363 0.0000 -1352.8041 -1193.8991 389376.0663 -1352.8041 -1193.8991 LINE MINIMIZER BRACKET: DX 0.000174081 7.90065e-05 DU -4.55701 0.823372 DUDX -50601.5 -749.452 22065.9 PRESSURE: 815 -1316.65 -80.1211 7.5394 -80.1211 -1307.16 130.685 7.5394 130.685 -1398.38 GPRESSURE: 815 -1175.46 -83.8994 7.25682 -66.7467 -1123.87 136.771 22.1915 137.949 -1272.98 ENERGY: 815 2825.4038 4365.5615 6102.9617 22.9828 -99488.1656 4357.9935 0.0000 0.0000 0.0000 -81813.2622 0.0000 -81813.2622 -81813.2622 0.0000 -1340.7316 -1190.7741 389376.0663 -1340.7316 -1190.7741 LINE MINIMIZER BRACKET: DX 7.90065e-06 7.11058e-05 DU -0.00254605 0.825918 DUDX -749.452 1526.79 22065.9 PRESSURE: 816 -1316.01 -80.1918 7.52929 -80.1918 -1306.66 130.701 7.52929 130.701 -1397.9 GPRESSURE: 816 -1175.19 -83.9961 7.26251 -66.8367 -1123.82 136.751 22.1803 137.94 -1272.89 ENERGY: 816 2824.9820 4365.4787 6102.9738 22.9665 -99487.5332 4357.8667 0.0000 0.0000 0.0000 -81813.2655 0.0000 -81813.2655 -81813.2655 0.0000 -1340.1931 -1190.6326 389376.0663 -1340.1931 -1190.6326 LINE MINIMIZER BRACKET: DX 4.6388e-06 3.26185e-06 DU -0.00575141 0.00320536 DUDX -749.452 586.976 1526.79 PRESSURE: 817 -1315.86 -80.2061 7.5325 -80.2061 -1306.55 130.704 7.5325 130.704 -1397.79 GPRESSURE: 817 -1175.12 -84.0165 7.26969 -66.8554 -1123.81 136.746 22.1834 137.939 -1272.87 ENERGY: 817 2824.8859 4365.4598 6102.9765 22.9628 -99487.3883 4357.8378 0.0000 0.0000 0.0000 -81813.2654 0.0000 -81813.2654 -81813.2654 0.0000 -1340.0701 -1190.6000 389376.0663 -1340.0701 -1190.6000 LINE MINIMIZER BRACKET: DX 7.45245e-07 3.26185e-06 DU -1.11376e-05 0.00320536 DUDX 372.119 586.976 1526.79 PRESSURE: 818 -1316.01 -80.1918 7.52929 -80.1918 -1306.66 130.701 7.52929 130.701 -1397.9 GPRESSURE: 818 -1175.19 -83.9961 7.26251 -66.8367 -1123.82 136.751 22.1803 137.94 -1272.89 ENERGY: 818 2824.9820 4365.4787 6102.9738 22.9665 -99487.5331 4357.8667 0.0000 0.0000 0.0000 -81813.2654 0.0000 -81813.2654 -81813.2654 0.0000 -1340.1931 -1190.6326 389376.0663 -1340.1931 -1190.6326 LINE MINIMIZER REDUCING GRADIENT FROM 343851 TO 343.851 PRESSURE: 819 -1294.74 -96.8847 13.0137 -96.8847 -1339.5 138.818 13.0137 138.818 -1421.1 GPRESSURE: 819 -1140.76 -105.189 9.71637 -86.853 -1156.74 135.68 27.8097 133.473 -1274.82 ENERGY: 819 2813.0524 4346.9585 6099.6667 24.9852 -99584.8908 4368.5060 0.0000 0.0000 0.0000 -81931.7221 0.0000 -81931.7221 -81931.7221 0.0000 -1351.7806 -1190.7734 389376.0663 -1351.7806 -1190.7734 PRESSURE: 820 -1304.45 -111.317 17.9833 -111.317 -1404.86 146.514 17.9833 146.514 -1471.82 GPRESSURE: 820 -1110.34 -124.704 12.5993 -104.773 -1193.56 134.971 34.2261 129.855 -1279.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 2844.8531 4348.2954 6097.0243 27.8123 -99683.8549 4383.5432 0.0000 0.0000 0.0000 -81982.3266 0.0000 -81982.3266 -81982.3266 0.0000 -1393.7115 -1194.5556 389376.0663 -1393.7115 -1194.5556 PRESSURE: 821 -1417.94 -135.693 24.9823 -135.693 -1630.95 161.662 24.9823 161.662 -1656.28 GPRESSURE: 821 -1061.82 -158.464 18.9512 -134.64 -1277.21 135.294 48.0985 125.751 -1298.64 ENERGY: 821 3039.0163 4412.6156 6093.5442 34.7706 -99886.6822 4427.3300 0.0000 0.0000 0.0000 -81879.4054 0.0000 -81879.4054 -81879.4054 0.0000 -1568.3903 -1212.5568 389376.0663 -1568.3903 -1212.5568 LINE MINIMIZER BRACKET: DX 0.000445849 0.000891698 DU -50.6046 102.921 DUDX -189569 -37427.2 269493 PRESSURE: 822 -1311.61 -114.622 19.0258 -114.622 -1425.83 148.467 19.0258 148.467 -1488.47 GPRESSURE: 822 -1103.54 -129.273 13.2941 -108.897 -1203.2 134.977 35.828 129.22 -1281.45 ENERGY: 822 2859.2589 4351.7260 6096.4735 28.5942 -99708.3743 4387.9060 0.0000 0.0000 0.0000 -81984.4157 0.0000 -81984.4157 -81984.4157 0.0000 -1408.6385 -1196.0657 389376.0663 -1408.6385 -1196.0657 LINE MINIMIZER BRACKET: DX 0.000109172 0.000782526 DU -2.08909 105.01 DUDX -37427.2 -102.874 269493 LINE MINIMIZER REDUCING GRADIENT FROM 327124 TO 327.124 PRESSURE: 823 -1282 -114.881 27.3535 -114.881 -1361.35 159.662 27.3535 159.662 -1450.25 GPRESSURE: 823 -1127.5 -127.547 19.0836 -104.517 -1200.2 140.929 43.7533 133.914 -1295.63 ENERGY: 823 2821.2815 4338.6665 6093.0623 29.3463 -99773.8400 4395.3975 0.0000 0.0000 0.0000 -82096.0859 0.0000 -82096.0859 -82096.0859 0.0000 -1364.5336 -1207.7788 389376.0663 -1364.5336 -1207.7788 PRESSURE: 824 -1283.23 -117.002 34.6799 -117.002 -1325.65 170.553 34.6799 170.553 -1438.81 GPRESSURE: 824 -1155.03 -127.438 25.5693 -101.73 -1197.32 146.103 52.3939 138.027 -1313.77 ENERGY: 824 2827.7262 4344.5570 6090.1727 30.9471 -99840.7592 4407.2787 0.0000 0.0000 0.0000 -82140.0776 0.0000 -82140.0776 -82140.0776 0.0000 -1349.2313 -1222.0394 389376.0663 -1349.2313 -1222.0394 PRESSURE: 825 -1378.53 -127.757 46.1132 -127.757 -1339.68 191.081 46.1132 191.081 -1495.05 GPRESSURE: 825 -1220.56 -132.294 40.5075 -101.728 -1190.88 153.939 71.7386 144.393 -1360.08 ENERGY: 825 2979.2195 4410.7639 6085.8384 36.8192 -99978.5115 4445.0201 0.0000 0.0000 0.0000 -82020.8503 0.0000 -82020.8503 -82020.8503 0.0000 -1404.4204 -1257.1720 389376.0663 -1404.4204 -1257.1720 LINE MINIMIZER BRACKET: DX 0.000446878 0.000893756 DU -43.9917 119.227 DUDX -174209 -21976.5 291031 PRESSURE: 826 -1287.23 -117.684 36.0802 -117.684 -1321.89 172.604 36.0802 172.604 -1439.63 GPRESSURE: 826 -1161 -127.634 27.0082 -101.388 -1196.68 146.953 54.2706 138.698 -1317.75 ENERGY: 826 2834.4451 4347.9612 6089.6549 31.3722 -99854.2727 4410.1926 0.0000 0.0000 0.0000 -82140.6467 0.0000 -82140.6467 -82140.6467 0.0000 -1349.5827 -1225.1439 389376.0663 -1349.5827 -1225.1439 LINE MINIMIZER BRACKET: DX 8.93756e-05 0.000804381 DU -0.569081 119.796 DUDX -21976.5 8729.52 291031 PRESSURE: 827 -1285.97 -117.49 35.6765 -117.49 -1322.87 172.014 35.6765 172.014 -1439.34 GPRESSURE: 827 -1159.29 -127.583 26.5853 -101.492 -1196.87 146.712 53.722 138.508 -1316.64 ENERGY: 827 2832.3144 4346.9017 6089.8026 31.2456 -99850.3909 4409.3314 0.0000 0.0000 0.0000 -82140.7952 0.0000 -82140.7952 -82140.7952 0.0000 -1349.3937 -1224.2668 389376.0663 -1349.3937 -1224.2668 LINE MINIMIZER BRACKET: DX 6.35355e-05 2.58401e-05 DU -0.717582 0.148501 DUDX -21976.5 -159.177 8729.52 LINE MINIMIZER REDUCING GRADIENT FROM 298332 TO 298.332 PRESSURE: 828 -1225.4 -133.189 35.8612 -133.189 -1270.25 166.866 35.8612 166.866 -1376.01 GPRESSURE: 828 -1176.08 -127.699 21.8037 -103.447 -1209.18 151.239 48.0603 144.581 -1333.68 ENERGY: 828 2788.7332 4333.4970 6086.2684 27.7409 -99901.2955 4416.3670 0.0000 0.0000 0.0000 -82248.6889 0.0000 -82248.6889 -82248.6889 0.0000 -1290.5541 -1239.6454 389376.0663 -1290.5541 -1239.6454 PRESSURE: 829 -1192.54 -151.548 34.8862 -151.548 -1241.94 160.348 34.8862 160.348 -1333.66 GPRESSURE: 829 -1195.47 -129.896 15.2442 -107.653 -1221.83 154.173 40.7384 149.128 -1351.81 ENERGY: 829 2778.4137 4335.0661 6083.5421 25.1559 -99953.3120 4427.7285 0.0000 0.0000 0.0000 -82303.4056 0.0000 -82303.4056 -82303.4056 0.0000 -1256.0481 -1256.3708 389376.0663 -1256.0481 -1256.3708 PRESSURE: 830 -1210.25 -197.294 30.7165 -197.294 -1252.9 142.865 30.7165 142.865 -1311.86 GPRESSURE: 830 -1241.77 -142.219 -1.87005 -125.964 -1242.51 154.412 22.318 153.169 -1390.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 2857.1829 4383.5823 6080.3221 22.9344 -100060.8718 4466.0884 0.0000 0.0000 0.0000 -82250.7617 0.0000 -82250.7617 -82250.7617 0.0000 -1258.3362 -1291.7124 389376.0663 -1258.3362 -1291.7124 LINE MINIMIZER BRACKET: DX 0.000453748 0.000907496 DU -54.7167 52.644 DUDX -179369 -61959 181312 PRESSURE: 831 -1186.49 -162.188 34.0952 -162.188 -1236.68 156.502 34.0952 156.502 -1319.94 GPRESSURE: 831 -1206.52 -132.016 11.3314 -110.941 -1228.38 155.091 36.4663 150.922 -1361.51 ENERGY: 831 2786.0721 4341.7832 6082.4360 24.1847 -99980.6502 4435.4208 0.0000 0.0000 0.0000 -82310.7534 0.0000 -82310.7534 -82310.7534 0.0000 -1247.7026 -1265.4687 389376.0663 -1247.7026 -1265.4687 LINE MINIMIZER BRACKET: DX 0.000234342 0.000673154 DU -7.3478 59.9918 DUDX -61959 -740.494 181312 PRESSURE: 832 -1186.1 -165.378 33.828 -165.378 -1236.26 155.327 33.828 155.327 -1317.04 GPRESSURE: 832 -1209.8 -132.74 10.1411 -112.028 -1230.17 155.27 35.1716 151.36 -1364.34 ENERGY: 832 2789.9054 4344.4593 6082.1549 23.9534 -99988.5424 4437.8806 0.0000 0.0000 0.0000 -82310.1888 0.0000 -82310.1888 -82310.1888 0.0000 -1246.4638 -1268.1030 389376.0663 -1246.4638 -1268.1030 LINE MINIMIZER BRACKET: DX 0.000234342 6.73154e-05 DU -7.3478 0.564674 DUDX -61959 -740.494 16968 PRESSURE: 833 -1186.42 -162.508 34.0718 -162.508 -1236.59 156.384 34.0718 156.384 -1319.61 GPRESSURE: 833 -1206.84 -132.091 11.2159 -111.05 -1228.53 155.109 36.3414 150.965 -1361.77 ENERGY: 833 2786.4227 4342.0358 6082.4072 24.1605 -99981.4218 4435.6615 0.0000 0.0000 0.0000 -82310.7341 0.0000 -82310.7341 -82310.7341 0.0000 -1247.5389 -1265.7159 389376.0663 -1247.5389 -1265.7159 LINE MINIMIZER BRACKET: DX 0.000234342 6.73154e-06 DU -7.3478 0.019359 DUDX -61959 -740.494 1027.69 PRESSURE: 834 -1186.47 -162.226 34.0968 -162.226 -1236.66 156.49 34.0968 156.49 -1319.91 GPRESSURE: 834 -1206.55 -132.03 11.3236 -110.957 -1228.39 155.093 36.4569 150.926 -1361.53 ENERGY: 834 2786.1077 4341.8089 6082.4331 24.1822 -99980.7235 4435.4454 0.0000 0.0000 0.0000 -82310.7464 0.0000 -82310.7464 -82310.7464 0.0000 -1247.6800 -1265.4886 389376.0663 -1247.6800 -1265.4886 LINE MINIMIZER BRACKET: DX 0.000234342 6.89184e-07 DU -7.3478 0.00708184 DUDX -61959 -740.494 -559.39 PRESSURE: 835 -1186.49 -162.188 34.0952 -162.188 -1236.68 156.502 34.0952 156.502 -1319.94 GPRESSURE: 835 -1206.52 -132.016 11.3314 -110.941 -1228.38 155.091 36.4663 150.922 -1361.51 ENERGY: 835 2786.0721 4341.7832 6082.4360 24.1847 -99980.6502 4435.4208 0.0000 0.0000 0.0000 -82310.7534 0.0000 -82310.7534 -82310.7534 0.0000 -1247.7026 -1265.4687 389376.0663 -1247.7026 -1265.4687 LINE MINIMIZER REDUCING GRADIENT FROM 288044 TO 288.044 PRESSURE: 836 -1169.02 -159.516 44.8177 -159.516 -1264.41 145.519 44.8177 145.519 -1348.06 GPRESSURE: 836 -1185.37 -129.862 19.4381 -109.541 -1249.52 154.609 43.824 150.035 -1380.45 ENERGY: 836 2767.2917 4337.0832 6080.0179 22.3145 -100060.9581 4446.4107 0.0000 0.0000 0.0000 -82407.8400 0.0000 -82407.8400 -82407.8400 0.0000 -1260.4963 -1271.7790 389376.0663 -1260.4963 -1271.7790 PRESSURE: 837 -1179.72 -157.39 52.2754 -157.39 -1307.22 134.208 52.2754 134.208 -1398.38 GPRESSURE: 837 -1170.8 -128.591 24.6736 -111.274 -1261.35 152.164 48.3867 148.166 -1401.61 ENERGY: 837 2790.0135 4345.7967 6078.3442 21.6469 -100142.4008 4464.4519 0.0000 0.0000 0.0000 -82442.1476 0.0000 -82442.1476 -82442.1476 0.0000 -1295.1063 -1277.9185 389376.0663 -1295.1063 -1277.9185 PRESSURE: 838 -1285.93 -156.482 59.6441 -156.482 -1368.56 106.952 59.6441 106.952 -1562.09 GPRESSURE: 838 -1162.09 -129.164 27.9717 -157.158 -1152.5 116.44 50.586 140.234 -1448.08 ENERGY: 838 2957.2561 4403.0092 6077.1941 22.8997 -100308.8389 4555.1934 0.0000 0.0000 0.0000 -82293.2863 0.0000 -82293.2863 -82293.2863 0.0000 -1405.5252 -1254.2244 389376.0663 -1405.5252 -1254.2244 LINE MINIMIZER BRACKET: DX 0.000447445 0.000894889 DU -34.3076 148.861 DUDX -147563 -4555.54 380751 PRESSURE: 839 -1185.4 -157.058 53.4343 -157.058 -1316.9 131.898 53.4343 131.898 -1411.04 GPRESSURE: 839 -1168.82 -128.471 25.4306 -112.332 -1261.61 151.254 49.0257 147.67 -1406.04 ENERGY: 839 2799.4813 4349.1419 6078.0986 21.6336 -100158.8920 4469.2672 0.0000 0.0000 0.0000 -82441.2692 0.0000 -82441.2692 -82441.2692 0.0000 -1304.4474 -1278.8250 389376.0663 -1304.4474 -1278.8250 LINE MINIMIZER BRACKET: DX 0.000447445 8.94889e-05 DU -34.3076 0.878445 DUDX -147563 -4555.54 25461.5 PRESSURE: 840 -1180.51 -157.343 52.4603 -157.343 -1308.75 133.835 52.4603 133.835 -1400.34 GPRESSURE: 840 -1170.42 -128.577 24.7924 -111.427 -1261.47 152.024 48.4878 148.081 -1402.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 2791.4052 4346.2914 6078.3033 21.6423 -100145.0046 4465.1821 0.0000 0.0000 0.0000 -82442.1803 0.0000 -82442.1803 -82442.1803 0.0000 -1296.5322 -1278.0710 389376.0663 -1296.5322 -1278.0710 LINE MINIMIZER BRACKET: DX 1.4183e-05 7.53059e-05 DU -0.0326288 0.911074 DUDX -4555.54 153.917 25461.5 LINE MINIMIZER REDUCING GRADIENT FROM 250985 TO 250.985 PRESSURE: 841 -1264.26 -148.821 46.9865 -148.821 -1323.72 131.265 46.9865 131.265 -1466.92 GPRESSURE: 841 -1223.26 -137.913 22.6954 -125.365 -1251.17 144.019 46.0662 141.147 -1420.79 ENERGY: 841 2784.7637 4338.8110 6076.1246 21.7769 -100229.8873 4479.1726 0.0000 0.0000 0.0000 -82529.2385 0.0000 -82529.2385 -82529.2385 0.0000 -1351.6339 -1298.4065 389376.0663 -1351.6339 -1298.4065 PRESSURE: 842 -1372.66 -141.802 42.3649 -141.802 -1342.84 128.67 42.3649 128.67 -1550.85 GPRESSURE: 842 -1281.32 -147.376 21.3177 -148.294 -1217.21 129.67 44.681 134.513 -1439.54 ENERGY: 842 2815.8346 4344.2077 6074.4632 22.5112 -100315.8332 4505.0916 0.0000 0.0000 0.0000 -82553.7249 0.0000 -82553.7249 -82553.7249 0.0000 -1422.1173 -1312.6891 389376.0663 -1422.1173 -1312.6891 PRESSURE: 843 -1660.4 -119.666 37.6673 -119.666 -1300.73 124.595 37.6673 124.595 -1765.31 GPRESSURE: 843 -1419.92 -141.933 13.6798 -261.97 -929.728 37.2972 40.7634 135.311 -1480.28 ENERGY: 843 2993.4947 4393.5854 6072.5580 26.1524 -100490.7646 4639.4222 0.0000 0.0000 0.0000 -82365.5520 0.0000 -82365.5520 -82365.5520 0.0000 -1575.4779 -1276.6446 389376.0663 -1575.4779 -1276.6446 LINE MINIMIZER BRACKET: DX 0.000463895 0.000927789 DU -24.4864 188.173 DUDX -122522 20486.8 424681 PRESSURE: 844 -1356.06 -142.799 42.9564 -142.799 -1340.46 129.031 42.9564 129.031 -1538.14 GPRESSURE: 844 -1272.89 -146.195 21.4941 -144.359 -1224.23 132.292 44.8351 135.37 -1436.94 ENERGY: 844 2809.2011 4342.6799 6074.6654 22.3692 -100303.7806 4500.4847 0.0000 0.0000 0.0000 -82554.3803 0.0000 -82554.3803 -82554.3803 0.0000 -1411.5566 -1311.3532 389376.0663 -1411.5566 -1311.3532 LINE MINIMIZER BRACKET: DX 0.000399042 6.4853e-05 DU -25.1418 0.655395 DUDX -122522 -817.712 20486.8 PRESSURE: 845 -1357.7 -142.694 42.9046 -142.694 -1340.7 129 42.9046 129 -1539.42 GPRESSURE: 845 -1273.73 -146.31 21.4862 -144.733 -1223.56 132.046 44.8274 135.288 -1437.22 ENERGY: 845 2809.8308 4342.8213 6074.6447 22.3828 -100304.9874 4500.9285 0.0000 0.0000 0.0000 -82554.3792 0.0000 -82554.3792 -82554.3792 0.0000 -1412.6063 -1311.5008 389376.0663 -1412.6063 -1311.5008 LINE MINIMIZER BRACKET: DX 0.000399042 6.4853e-06 DU -25.1418 0.00111991 DUDX -122522 -817.712 1289.02 LINE MINIMIZER REDUCING GRADIENT FROM 248933 TO 248.933 PRESSURE: 846 -1364.06 -141.221 35.9211 -141.221 -1353.31 136.868 35.9211 136.868 -1550.54 GPRESSURE: 846 -1290.55 -155.68 15.3801 -144.706 -1263.21 134.884 37.9482 133.142 -1444.74 ENERGY: 846 2808.6562 4324.6345 6071.4734 22.3387 -100367.5154 4497.5072 0.0000 0.0000 0.0000 -82642.9055 0.0000 -82642.9055 -82642.9055 0.0000 -1422.6374 -1332.8332 389376.0663 -1422.6374 -1332.8332 PRESSURE: 847 -1392.6 -141.81 29.7854 -141.81 -1382.19 143.974 29.7854 143.974 -1579.48 GPRESSURE: 847 -1308.27 -167.435 9.80596 -148.809 -1293.96 136.104 31.8186 129.768 -1452.31 ENERGY: 847 2835.1127 4319.8308 6068.7015 22.4583 -100430.9977 4500.1676 0.0000 0.0000 0.0000 -82684.7268 0.0000 -82684.7268 -82684.7268 0.0000 -1451.4200 -1351.5116 389376.0663 -1451.4200 -1351.5116 PRESSURE: 848 -1516.37 -147.036 19.8741 -147.036 -1492.43 157.129 19.8741 157.129 -1690.75 GPRESSURE: 848 -1347.54 -195.161 0.318805 -164.699 -1334.91 134.438 21.384 121.722 -1467.69 ENERGY: 848 2970.3657 4350.8454 6064.4575 23.2316 -100561.0867 4522.3300 0.0000 0.0000 0.0000 -82629.8566 0.0000 -82629.8566 -82629.8566 0.0000 -1566.5167 -1383.3780 389376.0663 -1566.5167 -1383.3780 LINE MINIMIZER BRACKET: DX 0.00045056 0.000901119 DU -41.8213 54.8702 DUDX -144613 -41618.2 163890 PRESSURE: 849 -1410.42 -142.447 27.4949 -142.447 -1398.82 146.71 27.4949 146.71 -1596.27 GPRESSURE: 849 -1315.7 -172.635 7.6615 -151.3 -1304.35 136.19 29.475 128.194 -1455.37 ENERGY: 849 2853.6967 4321.7308 6067.6961 22.5560 -100457.0116 4502.8748 0.0000 0.0000 0.0000 -82688.4572 0.0000 -82688.4572 -82688.4572 0.0000 -1468.5043 -1358.4744 389376.0663 -1468.5043 -1358.4744 LINE MINIMIZER BRACKET: DX 0.000182924 0.000718195 DU -3.73036 58.6006 DUDX -41618.2 -0.031352 163890 LINE MINIMIZER REDUCING GRADIENT FROM 290312 TO 290.312 PRESSURE: 850 -1360.13 -134.017 33.6246 -134.017 -1373.01 149.558 33.6246 149.558 -1565.19 GPRESSURE: 850 -1300.64 -162.306 11.6499 -138.381 -1310.31 140.447 32.5937 129.111 -1460.49 TIMING: 850 CPU: 144.354, 0.162129/step Wall: 144.354, 0.162129/step, 0.141863 hours remaining, 2581.699219 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: 850 2830.6827 4305.1291 6063.5530 21.6689 -100503.0376 4508.4404 0.0000 0.0000 0.0000 -82773.5635 0.0000 -82773.5635 -82773.5635 0.0000 -1432.7780 -1357.1482 389376.0663 -1432.7780 -1357.1482 PRESSURE: 851 -1337.33 -128.135 39.5842 -128.135 -1366.95 151.23 39.5842 151.23 -1554.6 GPRESSURE: 851 -1289.32 -154.289 15.7157 -128.624 -1310.81 142.835 35.4263 129.368 -1465.39 ENERGY: 851 2839.1283 4304.5884 6059.8781 21.1086 -100549.7783 4519.9644 0.0000 0.0000 0.0000 -82805.1106 0.0000 -82805.1106 -82805.1106 0.0000 -1419.6272 -1355.1732 389376.0663 -1419.6272 -1355.1732 PRESSURE: 852 -1375.08 -122.647 49.6589 -122.647 -1414.13 149.026 49.6589 149.026 -1594.74 GPRESSURE: 852 -1278.92 -143.648 23.2349 -116.261 -1297.06 140.686 39.9197 125.833 -1473.74 ENERGY: 852 2951.5061 4349.6546 6054.0478 20.8110 -100646.1414 4561.6897 0.0000 0.0000 0.0000 -82708.4322 0.0000 -82708.4322 -82708.4322 0.0000 -1461.3155 -1349.9064 389376.0663 -1461.3155 -1349.9064 LINE MINIMIZER BRACKET: DX 0.000409763 0.000819525 DU -31.5471 96.6784 DUDX -142130 -12376.5 249092 PRESSURE: 853 -1336.19 -127.23 40.7384 -127.23 -1368.2 151.368 40.7384 151.368 -1555 GPRESSURE: 853 -1287.64 -152.923 16.5252 -126.99 -1310.39 143.059 35.9637 129.279 -1466.39 ENERGY: 853 2844.5990 4306.3669 6059.2023 21.0318 -100559.3099 4522.9950 0.0000 0.0000 0.0000 -82805.1148 0.0000 -82805.1148 -82805.1148 0.0000 -1419.7971 -1354.8062 389376.0663 -1419.7971 -1354.8062 LINE MINIMIZER BRACKET: DX 8.19525e-05 0.000737573 DU -0.00418903 96.6825 DUDX -12376.5 13566.9 249092 LINE MINIMIZER REDUCING GRADIENT FROM 291258 TO 291.258 PRESSURE: 854 -1354.14 -134.252 39.8109 -134.252 -1355.84 137.926 39.8109 137.926 -1536.32 GPRESSURE: 854 -1315.39 -152.614 17.4619 -129.239 -1291.58 132.911 34.744 120.342 -1468.19 ENERGY: 854 2822.0845 4300.3000 6055.0227 20.7144 -100607.0741 4538.2145 0.0000 0.0000 0.0000 -82870.7380 0.0000 -82870.7380 -82870.7380 0.0000 -1415.4301 -1358.3859 389376.0663 -1415.4301 -1358.3859 PRESSURE: 855 -1400.27 -142.37 37.0469 -142.37 -1357.73 120.7 37.0469 120.7 -1539.68 GPRESSURE: 855 -1345.36 -153.43 17.3572 -131.661 -1256.85 116.908 31.588 107.071 -1470.06 ENERGY: 855 2835.3800 4309.1560 6051.4392 20.5392 -100656.0570 4563.7788 0.0000 0.0000 0.0000 -82875.7637 0.0000 -82875.7637 -82875.7637 0.0000 -1432.5596 -1357.4257 389376.0663 -1432.5596 -1357.4257 PRESSURE: 856 -1574.46 -153.18 27.1178 -153.18 -1378.48 68.2363 27.1178 68.2363 -1603.68 GPRESSURE: 856 -1411.93 -149.443 12.002 -127.618 -1096.03 51.9197 17.5565 51.0797 -1464.51 ENERGY: 856 2975.5999 4370.6182 6046.0000 20.6516 -100757.3671 4663.1035 0.0000 0.0000 0.0000 -82681.3939 0.0000 -82681.3939 -82681.3939 0.0000 -1518.8745 -1324.1553 389376.0663 -1518.8745 -1324.1553 LINE MINIMIZER BRACKET: DX 0.000392766 0.000785533 DU -5.02571 194.37 DUDX -91953.2 68640.3 437765 PRESSURE: 857 -1377.34 -138.888 38.43 -138.888 -1355.6 128.458 38.43 128.458 -1535.68 GPRESSURE: 857 -1332.38 -153.012 17.5347 -130.691 -1274.06 124.516 33.1685 113.306 -1469.37 ENERGY: 857 2825.3159 4303.6259 6052.8775 20.5953 -100635.2614 4551.5198 0.0000 0.0000 0.0000 -82881.3269 0.0000 -82881.3269 -82881.3269 0.0000 -1422.8720 -1358.6039 389376.0663 -1422.8720 -1358.6039 LINE MINIMIZER BRACKET: DX 0.00022724 0.000165526 DU -10.5888 5.56314 DUDX -91953.2 -670.916 68640.3 PRESSURE: 858 -1379.42 -139.236 38.285 -139.236 -1355.76 127.717 38.285 127.717 -1535.87 GPRESSURE: 858 -1333.67 -153.051 17.5057 -130.797 -1272.54 123.817 33.0068 112.731 -1469.41 ENERGY: 858 2826.0274 4304.0615 6052.7290 20.5885 -100637.3300 4552.6416 0.0000 0.0000 0.0000 -82881.2820 0.0000 -82881.2820 -82881.2820 0.0000 -1423.6828 -1358.5436 389376.0663 -1423.6828 -1358.5436 LINE MINIMIZER BRACKET: DX 0.00022724 1.65526e-05 DU -10.5888 0.044913 DUDX -91953.2 -670.916 6146.37 PRESSURE: 859 -1377.56 -138.921 38.4206 -138.921 -1355.62 128.389 38.4206 128.389 -1535.7 GPRESSURE: 859 -1332.52 -153.014 17.537 -130.701 -1273.91 124.451 33.1576 113.254 -1469.38 ENERGY: 859 2825.3841 4303.6683 6052.8626 20.5946 -100635.4733 4551.6310 0.0000 0.0000 0.0000 -82881.3327 0.0000 -82881.3327 -82881.3327 0.0000 -1422.9566 -1358.6039 389376.0663 -1422.9566 -1358.6039 LDB: ============= START OF LOAD BALANCING ============== 147.174 LDB: ============== END OF LOAD BALANCING =============== 147.174 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 147.175 LINE MINIMIZER BRACKET: DX 1.65526e-06 1.48974e-05 DU -0.0058015 0.0507146 DUDX -670.916 9.5266 6146.37 LINE MINIMIZER REDUCING GRADIENT FROM 221259 TO 221.259 PRESSURE: 860 -1414.47 -145.82 24.8892 -145.82 -1352.29 107.348 24.8892 107.348 -1541.47 GPRESSURE: 860 -1355.7 -160.406 12.4001 -136.509 -1245.47 101.841 24.2671 91.4126 -1471.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 2829.0100 4299.4329 6049.5232 20.2165 -100690.5177 4570.0289 0.0000 0.0000 0.0000 -82922.3062 0.0000 -82922.3062 -82922.3062 0.0000 -1436.0796 -1357.4568 389376.0663 -1436.0796 -1357.4568 PRESSURE: 861 -1469.8 -151.74 12.7108 -151.74 -1356.07 81.2985 12.7108 81.2985 -1558.36 GPRESSURE: 861 -1381.71 -172.893 8.25898 -138.991 -1196.31 72.2115 13.031 55.6547 -1468.97 ENERGY: 861 2864.7664 4307.3995 6046.6816 20.2225 -100746.3143 4601.4388 0.0000 0.0000 0.0000 -82905.8055 0.0000 -82905.8055 -82905.8055 0.0000 -1461.4100 -1348.9966 389376.0663 -1461.4100 -1348.9966 LINE MINIMIZER BRACKET: DX 0.000444945 0.000444945 DU -40.9735 16.5007 DUDX -221259 -29557.3 106459 PRESSURE: 862 -1425.28 -147.25 21.9372 -147.25 -1352.63 102.12 21.9372 102.12 -1544.51 GPRESSURE: 862 -1361.24 -162.525 11.293 -137.458 -1236.66 95.9878 22.0011 85.1863 -1471.3 ENERGY: 862 2834.1621 4300.1440 6048.8498 20.1843 -100702.8495 4575.6792 0.0000 0.0000 0.0000 -82923.8301 0.0000 -82923.8301 -82923.8301 0.0000 -1440.8069 -1356.4025 389376.0663 -1440.8069 -1356.4025 LINE MINIMIZER BRACKET: DX 9.86715e-05 0.000346273 DU -1.52391 18.0246 DUDX -29557.3 -736.918 106459 PRESSURE: 863 -1429.19 -147.757 20.9206 -147.757 -1352.74 100.203 20.9206 100.203 -1545.69 GPRESSURE: 863 -1363.12 -163.352 10.9189 -137.766 -1233.23 93.8289 21.178 82.8039 -1471.27 ENERGY: 863 2836.3450 4300.5359 6048.6193 20.1774 -100707.1222 4577.8218 0.0000 0.0000 0.0000 -82923.6227 0.0000 -82923.6227 -82923.6227 0.0000 -1442.5389 -1355.8765 389376.0663 -1442.5389 -1355.8765 LINE MINIMIZER BRACKET: DX 9.86715e-05 3.46273e-05 DU -1.52391 0.207382 DUDX -29557.3 -736.918 9533.1 PRESSURE: 864 -1425.68 -147.311 21.8322 -147.311 -1352.63 101.935 21.8322 101.935 -1544.65 GPRESSURE: 864 -1361.44 -162.615 11.2516 -137.499 -1236.33 95.7797 21.9172 84.9583 -1471.32 ENERGY: 864 2834.3717 4300.1798 6048.8266 20.1835 -100703.2860 4575.8896 0.0000 0.0000 0.0000 -82923.8348 0.0000 -82923.8348 -82923.8348 0.0000 -1440.9865 -1356.3617 389376.0663 -1440.9865 -1356.3617 LINE MINIMIZER BRACKET: DX 3.46273e-06 3.11646e-05 DU -0.00467015 0.212052 DUDX -736.918 286.336 9533.1 PRESSURE: 865 -1425.64 -147.306 21.8423 -147.306 -1352.63 101.954 21.8423 101.954 -1544.63 GPRESSURE: 865 -1361.42 -162.608 11.2554 -137.497 -1236.36 95.8015 21.9253 84.9821 -1471.32 ENERGY: 865 2834.3506 4300.1762 6048.8289 20.1836 -100703.2418 4575.8685 0.0000 0.0000 0.0000 -82923.8339 0.0000 -82923.8339 -82923.8339 0.0000 -1440.9679 -1356.3653 389376.0663 -1440.9679 -1356.3653 LINE MINIMIZER BRACKET: DX 3.46273e-07 3.11646e-05 DU -0.000811508 0.212052 DUDX 183.986 286.336 9533.1 PRESSURE: 866 -1425.68 -147.311 21.8322 -147.311 -1352.63 101.935 21.8322 101.935 -1544.65 GPRESSURE: 866 -1361.44 -162.615 11.2516 -137.499 -1236.33 95.7797 21.9172 84.9583 -1471.32 ENERGY: 866 2834.3717 4300.1798 6048.8266 20.1835 -100703.2860 4575.8896 0.0000 0.0000 0.0000 -82923.8347 0.0000 -82923.8347 -82923.8347 0.0000 -1440.9865 -1356.3617 389376.0663 -1440.9865 -1356.3617 LINE MINIMIZER REDUCING GRADIENT FROM 282220 TO 282.22 PRESSURE: 867 -1435.04 -139.669 18.126 -139.669 -1360.57 96.6296 18.126 96.6296 -1551.99 GPRESSURE: 867 -1364.17 -158.777 10.021 -131.482 -1236.65 89.6173 18.283 76.0177 -1473.3 ENERGY: 867 2836.0554 4299.8816 6047.1550 20.1364 -100738.9215 4580.8042 0.0000 0.0000 0.0000 -82954.8889 0.0000 -82954.8889 -82954.8889 0.0000 -1449.2002 -1358.0418 389376.0663 -1449.2002 -1358.0418 PRESSURE: 868 -1449.78 -131.986 14.649 -131.986 -1375.48 91.5641 14.649 91.5641 -1563.04 GPRESSURE: 868 -1367.15 -155.776 9.2017 -124.965 -1238.26 84.3178 14.2975 65.9898 -1474.36 ENERGY: 868 2844.5923 4303.6339 6045.6336 20.2852 -100774.7897 4587.1510 0.0000 0.0000 0.0000 -82973.4937 0.0000 -82973.4937 -82973.4937 0.0000 -1462.7652 -1359.9223 389376.0663 -1462.7652 -1359.9223 PRESSURE: 869 -1495.83 -117.022 8.72897 -117.022 -1424.92 81.6734 8.72897 81.6734 -1594.25 GPRESSURE: 869 -1374.28 -153.408 9.58515 -110.41 -1242.73 75.8205 4.57214 39.7817 -1471.52 ENERGY: 869 2881.9859 4323.2226 6043.0596 21.1337 -100847.2940 4605.4307 0.0000 0.0000 0.0000 -82972.4615 0.0000 -82972.4615 -82972.4615 0.0000 -1504.9990 -1362.8423 389376.0663 -1504.9990 -1362.8423 LINE MINIMIZER BRACKET: DX 0.000187295 0.000374589 DU -18.6048 1.0322 DUDX -132676 -65714.4 72528.5 PRESSURE: 870 -1469.08 -124.664 11.7296 -124.664 -1396.02 86.734 11.7296 86.734 -1576.8 GPRESSURE: 870 -1370.35 -153.963 9.11025 -118.2 -1240.4 79.8693 10.1054 54.6096 -1474.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 2859.1725 4311.0314 6044.3194 20.6037 -100809.4701 4594.8658 0.0000 0.0000 0.0000 -82979.4773 0.0000 -82979.4773 -82979.4773 0.0000 -1480.6342 -1361.6332 389376.0663 -1480.6342 -1361.6332 LINE MINIMIZER BRACKET: DX 0.000179757 0.000194832 DU -5.98357 7.01577 DUDX -65714.4 -195.914 72528.5 LINE MINIMIZER REDUCING GRADIENT FROM 352171 TO 352.171 PRESSURE: 871 -1481.85 -111.052 11.2306 -111.052 -1425.22 89.6303 11.2306 89.6303 -1587.64 GPRESSURE: 871 -1373.03 -143.302 10.1763 -105.493 -1266.24 85.9503 7.08579 54.4556 -1476.75 ENERGY: 871 2863.8308 4317.3794 6042.8014 21.0117 -100849.4738 4594.6480 0.0000 0.0000 0.0000 -83009.8025 0.0000 -83009.8025 -83009.8025 0.0000 -1498.2383 -1372.0060 389376.0663 -1498.2383 -1372.0060 PRESSURE: 872 -1501.94 -98.4806 10.4578 -98.4806 -1460.54 93.2817 10.4578 93.2817 -1602.54 GPRESSURE: 872 -1375.86 -132.57 11.528 -94.1562 -1292.32 92.7023 4.28924 56.5019 -1477.62 ENERGY: 872 2875.2239 4328.3594 6041.4244 21.5660 -100889.7461 4596.7005 0.0000 0.0000 0.0000 -83026.4719 0.0000 -83026.4719 -83026.4719 0.0000 -1521.6716 -1381.9349 389376.0663 -1521.6716 -1381.9349 PRESSURE: 873 -1563.66 -74.5267 8.06365 -74.5267 -1547.08 103.152 8.06365 103.152 -1643.33 GPRESSURE: 873 -1381.68 -108.402 14.8533 -75.0358 -1344.59 107.606 1.07382 70.764 -1472.27 ENERGY: 873 2918.1187 4363.7978 6039.0674 23.0679 -100971.6932 4610.0600 0.0000 0.0000 0.0000 -83017.5815 0.0000 -83017.5815 -83017.5815 0.0000 -1584.6892 -1399.5137 389376.0663 -1584.6892 -1399.5137 LINE MINIMIZER BRACKET: DX 0.000163297 0.000326594 DU -16.6694 8.89038 DUDX -144517 -60504.6 116246 PRESSURE: 874 -1519.95 -90.0738 9.70492 -90.0738 -1488.14 96.2856 9.70492 96.2856 -1615.18 GPRESSURE: 874 -1377.78 -124.639 12.5376 -86.9758 -1310.36 97.667 2.66309 59.6948 -1477.14 ENERGY: 874 2886.9893 4338.5904 6040.5562 22.0275 -100917.7725 4599.7301 0.0000 0.0000 0.0000 -83029.8790 0.0000 -83029.8790 -83029.8790 0.0000 -1541.0914 -1388.4284 389376.0663 -1541.0914 -1388.4284 LINE MINIMIZER BRACKET: DX 0.000112626 0.000213968 DU -3.40711 12.2975 DUDX -60504.6 -1024.57 116246 PRESSURE: 875 -1523.78 -88.5193 9.53955 -88.5193 -1493.67 96.9125 9.53955 96.9125 -1617.78 GPRESSURE: 875 -1378.16 -123.104 12.7323 -85.6998 -1313.8 98.6434 2.3942 60.502 -1476.92 ENERGY: 875 2889.5847 4340.7754 6040.3985 22.1222 -100923.1292 4600.4758 0.0000 0.0000 0.0000 -83029.7727 0.0000 -83029.7727 -83029.7727 0.0000 -1545.0736 -1389.6264 389376.0663 -1545.0736 -1389.6264 LINE MINIMIZER BRACKET: DX 0.000112626 2.13968e-05 DU -3.40711 0.106334 DUDX -60504.6 -1024.57 10440.9 PRESSURE: 876 -1520.32 -89.9035 9.68766 -89.9035 -1488.68 96.3473 9.68766 96.3473 -1615.43 GPRESSURE: 876 -1377.81 -124.472 12.5564 -86.833 -1310.7 97.7637 2.63442 59.7721 -1477.11 ENERGY: 876 2887.2437 4338.8054 6040.5403 22.0369 -100918.2966 4599.8021 0.0000 0.0000 0.0000 -83029.8681 0.0000 -83029.8681 -83029.8681 0.0000 -1541.4745 -1388.5372 389376.0663 -1541.4745 -1388.5372 LINE MINIMIZER BRACKET: DX 0.000112626 2.13968e-06 DU -3.40711 0.0108835 DUDX -60504.6 -1024.57 119.369 LINE MINIMIZER REDUCING GRADIENT FROM 362095 TO 362.095 PRESSURE: 877 -1528.74 -78.2926 9.9766 -78.2926 -1508.62 103.749 9.9766 103.749 -1619.05 GPRESSURE: 877 -1385.2 -107.762 11.1345 -78.3096 -1337.3 105.93 2.26475 75.7211 -1479.45 ENERGY: 877 2881.2907 4346.0813 6039.1191 22.2674 -100954.4682 4601.4126 0.0000 0.0000 0.0000 -83064.2970 0.0000 -83064.2970 -83064.2970 0.0000 -1552.1350 -1400.6466 389376.0663 -1552.1350 -1400.6466 PRESSURE: 878 -1542.99 -67.0492 11.5597 -67.0492 -1534.94 110.242 11.5597 110.242 -1625.48 GPRESSURE: 878 -1392.35 -92.8175 11.6156 -71.4056 -1364.46 112.375 4.8629 92.2619 -1477.17 ENERGY: 878 2881.9879 4357.0153 6037.7843 22.5433 -100991.2891 4606.8524 0.0000 0.0000 0.0000 -83085.1060 0.0000 -83085.1060 -83085.1060 0.0000 -1567.8052 -1411.3276 389376.0663 -1567.8052 -1411.3276 PRESSURE: 879 -1588.59 -45.1605 18.9839 -45.1605 -1601.01 112.446 18.9839 112.446 -1633.15 GPRESSURE: 879 -1406.32 -68.8518 18.3882 -64.6328 -1413.78 108.836 24.4144 118.632 -1439.84 ENERGY: 879 2903.8525 4389.1206 6035.3203 23.2307 -101066.3811 4637.6426 0.0000 0.0000 0.0000 -83077.2144 0.0000 -83077.2144 -83077.2144 0.0000 -1607.5844 -1419.9790 389376.0663 -1607.5844 -1419.9790 LDB: ============= START OF LOAD BALANCING ============== 150.309 LDB: Largest compute 8 load 0.094529 is 3.5% of average load 2.713392 LDB: Average compute 0.008302 is 0.3% of average load 2.713392 LDB: TIME 150.313 LOAD: AVG 2.71339 MAX 2.81997 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 None MEM: 2581.78 MB LDB: TIME 150.316 LOAD: AVG 2.71339 MAX 2.81997 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2581.78 MB LDB: TIME 150.32 LOAD: AVG 2.71339 MAX 2.74984 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2581.78 MB LDB: ============== END OF LOAD BALANCING =============== 150.321 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 150.321 LINE MINIMIZER BRACKET: DX 0.000158194 0.000316388 DU -20.8089 7.89156 DUDX -176207 -84188.7 147415 PRESSURE: 880 -1557.79 -58.6522 13.7873 -58.6522 -1558.6 113.48 13.7873 113.48 -1630.38 GPRESSURE: 880 -1397.66 -82.7731 13.3818 -67.4668 -1384.48 114.591 9.53214 103.982 -1469.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 2887.1471 4367.8446 6036.8055 22.7870 -101019.9272 4614.8389 0.0000 0.0000 0.0000 -83090.5040 0.0000 -83090.5040 -83090.5040 0.0000 -1582.2550 -1417.2506 389376.0663 -1582.2550 -1417.2506 LINE MINIMIZER BRACKET: DX 0.000122038 0.00019435 DU -5.39807 13.2896 DUDX -84188.7 -4274.07 147415 PRESSURE: 881 -1560.48 -57.2939 14.2291 -57.2939 -1562.64 113.778 14.2291 113.778 -1631.02 GPRESSURE: 881 -1398.52 -81.2498 13.7807 -66.9416 -1387.59 114.617 10.5562 105.701 -1467.77 ENERGY: 881 2888.3451 4369.7547 6036.6532 22.8283 -101024.5346 4616.4965 0.0000 0.0000 0.0000 -83090.4567 0.0000 -83090.4567 -83090.4567 0.0000 -1584.7157 -1417.9624 389376.0663 -1584.7157 -1417.9624 LINE MINIMIZER BRACKET: DX 0.000122038 1.9435e-05 DU -5.39807 0.0473198 DUDX -84188.7 -4274.07 9355.31 PRESSURE: 882 -1558.62 -58.2299 13.9238 -58.2299 -1559.88 113.593 13.9238 113.593 -1630.58 GPRESSURE: 882 -1397.92 -82.2959 13.5042 -67.3057 -1385.47 114.619 9.8473 104.544 -1469.05 ENERGY: 882 2887.5174 4368.4476 6036.7569 22.8001 -101021.3864 4615.3542 0.0000 0.0000 0.0000 -83090.5102 0.0000 -83090.5102 -83090.5102 0.0000 -1583.0280 -1417.4790 389376.0663 -1583.0280 -1417.4790 LINE MINIMIZER BRACKET: DX 6.19083e-06 1.32442e-05 DU -0.00613426 0.0534541 DUDX -4274.07 37.1274 9355.31 LINE MINIMIZER REDUCING GRADIENT FROM 315939 TO 315.939 PRESSURE: 883 -1549.66 -53.4181 14.3953 -53.4181 -1557.22 112.107 14.3953 112.107 -1614.27 GPRESSURE: 883 -1404.88 -75.9542 11.2395 -64.937 -1397.39 109.755 10.4912 107.614 -1464.99 ENERGY: 883 2875.6587 4368.0325 6035.5638 22.2849 -101048.2209 4620.1536 0.0000 0.0000 0.0000 -83126.5274 0.0000 -83126.5274 -83126.5274 0.0000 -1573.7138 -1422.4183 389376.0663 -1573.7138 -1422.4183 PRESSURE: 884 -1547.06 -49.1386 14.3072 -49.1386 -1562.1 109.46 14.3072 109.46 -1601.32 GPRESSURE: 884 -1412.5 -70.4404 8.2612 -64.1668 -1411.24 103.319 12.7583 110.666 -1457.5 ENERGY: 884 2873.0384 4371.0122 6034.5248 21.8849 -101075.4490 4626.9263 0.0000 0.0000 0.0000 -83148.0624 0.0000 -83148.0624 -83148.0624 0.0000 -1570.1596 -1427.0780 389376.0663 -1570.1596 -1427.0780 PRESSURE: 885 -1561.64 -42.7286 11.1492 -42.7286 -1593.62 99.2815 11.1492 99.2815 -1580.08 GPRESSURE: 885 -1431.09 -62.6432 -1.55513 -67.5876 -1441.9 83.8835 22.8989 114.093 -1424.73 ENERGY: 885 2895.4376 4387.0576 6032.9158 21.4460 -101131.0985 4649.1684 0.0000 0.0000 0.0000 -83145.0731 0.0000 -83145.0731 -83145.0731 0.0000 -1578.4449 -1432.5762 389376.0663 -1578.4449 -1432.5762 LINE MINIMIZER BRACKET: DX 0.000165047 0.000330093 DU -21.5349 2.98922 DUDX -174997 -85338.6 106745 PRESSURE: 886 -1550.32 -45.8941 13.5543 -45.8941 -1572.85 105.738 13.5543 105.738 -1591.47 GPRESSURE: 886 -1420.25 -66.4255 4.67866 -64.9488 -1424.85 95.7209 16.4 112.806 -1446.32 ENERGY: 886 2878.6025 4376.6109 6033.7214 21.6255 -101100.4372 4635.3187 0.0000 0.0000 0.0000 -83154.5583 0.0000 -83154.5583 -83154.5583 0.0000 -1571.5462 -1430.4716 389376.0663 -1571.5462 -1430.4716 LINE MINIMIZER BRACKET: DX 0.000149213 0.00018088 DU -6.49591 9.48513 DUDX -85338.6 -593.38 106745 PRESSURE: 887 -1551.13 -45.5503 13.3901 -45.5503 -1574.57 105.195 13.3901 105.195 -1590.36 GPRESSURE: 887 -1421.29 -66.0083 4.15537 -65.1415 -1426.56 94.6743 16.9362 113.01 -1444.63 ENERGY: 887 2879.7884 4377.4758 6033.6326 21.6008 -101103.5186 4636.5094 0.0000 0.0000 0.0000 -83154.5115 0.0000 -83154.5115 -83154.5115 0.0000 -1572.0211 -1430.8297 389376.0663 -1572.0211 -1430.8297 LINE MINIMIZER BRACKET: DX 0.000149213 1.8088e-05 DU -6.49591 0.0467357 DUDX -85338.6 -593.38 9918.76 PRESSURE: 888 -1550.4 -45.8664 13.5297 -45.8664 -1573.03 105.689 13.5297 105.689 -1591.36 GPRESSURE: 888 -1420.36 -66.3898 4.61784 -64.9746 -1425.03 95.622 16.4442 112.831 -1446.16 ENERGY: 888 2878.7161 4376.6956 6033.7124 21.6229 -101100.7515 4635.4360 0.0000 0.0000 0.0000 -83154.5686 0.0000 -83154.5686 -83154.5686 0.0000 -1571.5975 -1430.5142 389376.0663 -1571.5975 -1430.5142 LINE MINIMIZER BRACKET: DX 1.8088e-06 1.62792e-05 DU -0.0102881 0.0570238 DUDX -593.38 455.604 9918.76 PRESSURE: 889 -1550.4 -45.8689 13.5303 -45.8689 -1573.01 105.694 13.5303 105.694 -1591.37 GPRESSURE: 889 -1420.35 -66.3931 4.62206 -64.9716 -1425.01 95.6314 16.4379 112.828 -1446.17 ENERGY: 889 2878.7047 4376.6871 6033.7133 21.6232 -101100.7203 4635.4242 0.0000 0.0000 0.0000 -83154.5678 0.0000 -83154.5678 -83154.5678 0.0000 -1571.5927 -1430.5102 389376.0663 -1571.5927 -1430.5102 LINE MINIMIZER BRACKET: DX 1.8088e-07 1.62792e-05 DU -0.000721872 0.0570238 DUDX 350.734 455.604 9918.76 PRESSURE: 890 -1550.4 -45.8664 13.5297 -45.8664 -1573.03 105.689 13.5297 105.689 -1591.36 GPRESSURE: 890 -1420.36 -66.3898 4.61783 -64.9746 -1425.03 95.622 16.4442 112.831 -1446.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 2878.7161 4376.6956 6033.7124 21.6229 -101100.7515 4635.4360 0.0000 0.0000 0.0000 -83154.5686 0.0000 -83154.5686 -83154.5686 0.0000 -1571.5975 -1430.5142 389376.0663 -1571.5975 -1430.5142 LINE MINIMIZER REDUCING GRADIENT FROM 386586 TO 386.586 PRESSURE: 891 -1533.65 -45.4601 7.37784 -45.4601 -1572.91 112.817 7.37784 112.817 -1592.83 GPRESSURE: 891 -1424.16 -63.7265 -4.46325 -57.866 -1435.47 105.54 1.04921 115.633 -1476.3 ENERGY: 891 2876.5255 4374.2040 6032.7976 21.0907 -101126.9565 4623.7794 0.0000 0.0000 0.0000 -83198.5592 0.0000 -83198.5592 -83198.5592 0.0000 -1566.4660 -1445.3109 389376.0663 -1566.4660 -1445.3109 PRESSURE: 892 -1523.72 -46.3426 1.68157 -46.3426 -1579.47 120.182 1.68157 120.182 -1600.73 GPRESSURE: 892 -1427.74 -62.0196 -12.4725 -53.0673 -1447.16 115.245 -13.2255 120.562 -1505.33 ENERGY: 892 2882.7773 4375.9997 6032.0378 20.8869 -101153.4411 4614.3603 0.0000 0.0000 0.0000 -83227.3790 0.0000 -83227.3790 -83227.3790 0.0000 -1567.9738 -1460.0749 389376.0663 -1567.9738 -1460.0749 PRESSURE: 893 -1525.65 -51.6302 -8.23564 -51.6302 -1613.55 134.948 -8.23564 134.948 -1632.52 GPRESSURE: 893 -1436.36 -62.2026 -25.8601 -49.6083 -1474.4 133.831 -37.9919 134.819 -1557.32 ENERGY: 893 2920.4930 4392.8886 6030.8619 21.4923 -101207.2198 4602.6737 0.0000 0.0000 0.0000 -83238.8103 0.0000 -83238.8103 -83238.8103 0.0000 -1590.5731 -1489.3570 389376.0663 -1590.5731 -1489.3570 PRESSURE: 894 -1619.38 -70.6246 -24.7468 -70.6246 -1762.06 155.925 -24.7468 155.925 -1750.62 GPRESSURE: 894 -1459.98 -67.2417 -46.4744 -47.1788 -1524.64 163.338 -80.4151 160.87 -1631.8 ENERGY: 894 3097.4513 4482.0196 6029.4011 26.8809 -101318.3882 4613.1976 0.0000 0.0000 0.0000 -83069.4377 0.0000 -83069.4377 -83069.4377 0.0000 -1710.6870 -1538.8091 389376.0663 -1710.6870 -1538.8091 LINE MINIMIZER BRACKET: DX 0.000289916 0.000579832 DU -11.4313 169.373 DUDX -146425 68224.9 520697 PRESSURE: 895 -1521.83 -49.4907 -5.24426 -49.4907 -1599.62 130.375 -5.24426 130.375 -1620.25 GPRESSURE: 895 -1433.33 -61.6576 -21.8964 -49.9988 -1465.32 128.121 -30.5699 129.974 -1541.78 ENERGY: 895 2904.9048 4385.5846 6031.1931 21.1522 -101189.9987 4605.2781 0.0000 0.0000 0.0000 -83241.8859 0.0000 -83241.8859 -83241.8859 0.0000 -1580.5703 -1480.1434 389376.0663 -1580.5703 -1480.1434 LINE MINIMIZER BRACKET: DX 0.000198051 9.18656e-05 DU -14.5068 3.07552 DUDX -146425 -762.495 68224.9 PRESSURE: 896 -1522.07 -49.6773 -5.56129 -49.6773 -1600.87 130.841 -5.56129 130.841 -1621.37 GPRESSURE: 896 -1433.62 -61.684 -22.3135 -49.9273 -1466.2 128.702 -31.34 130.454 -1543.35 ENERGY: 896 2906.3116 4386.2327 6031.1584 21.1800 -101191.6979 4604.9699 0.0000 0.0000 0.0000 -83241.8453 0.0000 -83241.8453 -83241.8453 0.0000 -1581.4381 -1481.0553 389376.0663 -1581.4381 -1481.0553 LINE MINIMIZER BRACKET: DX 0.000198051 9.18656e-06 DU -14.5068 0.0405501 DUDX -146425 -762.495 6092.8 PRESSURE: 897 -1521.86 -49.5091 -5.27635 -49.5091 -1599.75 130.421 -5.27635 130.421 -1620.36 GPRESSURE: 897 -1433.37 -61.6603 -21.9386 -49.9909 -1465.41 128.178 -30.6476 130.021 -1541.93 ENERGY: 897 2905.0439 4385.6486 6031.1896 21.1549 -101190.1706 4605.2468 0.0000 0.0000 0.0000 -83241.8867 0.0000 -83241.8867 -83241.8867 0.0000 -1580.6579 -1480.2370 389376.0663 -1580.6579 -1480.2370 LINE MINIMIZER BRACKET: DX 9.18656e-07 8.2679e-06 DU -0.000810535 0.0413606 DUDX -762.495 -77.0075 6092.8 LINE MINIMIZER REDUCING GRADIENT FROM 385788 TO 385.788 PRESSURE: 898 -1496.98 -52.2641 -7.27737 -52.2641 -1608.75 145.035 -7.27737 145.035 -1646.19 GPRESSURE: 898 -1424.61 -59.8572 -18.4136 -44.3036 -1486.78 146.713 -35.4631 142.226 -1591.03 ENERGY: 898 2898.8059 4391.7251 6029.4809 22.4130 -101246.0153 4592.7221 0.0000 0.0000 0.0000 -83310.8683 0.0000 -83310.8683 -83310.8683 0.0000 -1583.9731 -1500.8050 389376.0663 -1583.9731 -1500.8050 PRESSURE: 899 -1501.12 -55.6203 -9.67832 -55.6203 -1639.37 156.452 -9.67832 156.452 -1684.59 GPRESSURE: 899 -1418.36 -58.5074 -14.81 -37.7474 -1503.58 161.458 -39.3484 153 -1625.59 ENERGY: 899 2919.9694 4414.1986 6027.9897 24.9655 -101302.8628 4593.7468 0.0000 0.0000 0.0000 -83321.9928 0.0000 -83321.9928 -83321.9928 0.0000 -1608.3590 -1515.8440 389376.0663 -1608.3590 -1515.8440 PRESSURE: 900 -1586.92 -52.3905 -16.5344 -52.3905 -1736.94 163.077 -16.5344 163.077 -1807.3 GPRESSURE: 900 -1391.51 -37.7766 -8.40897 38.9351 -1468.76 179.624 -66.0906 151.12 -1666.1 TIMING: 900 CPU: 152.372, 0.160374/step Wall: 152.372, 0.160374/step, 0.1381 hours remaining, 2581.937500 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: 900 3048.8602 4508.9410 6025.7382 33.4173 -101420.3156 4650.8915 0.0000 0.0000 0.0000 -83152.4673 0.0000 -83152.4673 -83152.4673 0.0000 -1710.3877 -1508.7906 389376.0663 -1710.3877 -1508.7906 LINE MINIMIZER BRACKET: DX 0.000283756 0.000567512 DU -11.1246 169.525 DUDX -141999 64881 568151 PRESSURE: 901 -1496.8 -54.7456 -8.89457 -54.7456 -1627.68 153.282 -8.89457 153.282 -1671.06 GPRESSURE: 901 -1420.26 -59.2536 -15.9375 -40.5793 -1499.33 157.21 -37.9828 150.05 -1616.02 ENERGY: 901 2910.3831 4405.4157 6028.4306 24.0383 -101285.0083 4591.9181 0.0000 0.0000 0.0000 -83324.8224 0.0000 -83324.8224 -83324.8224 0.0000 -1598.5129 -1511.8712 389376.0663 -1598.5129 -1511.8712 LINE MINIMIZER BRACKET: DX 0.000195317 8.84385e-05 DU -13.9541 2.82957 DUDX -141999 -760.826 64881 PRESSURE: 902 -1497.09 -54.8428 -8.97371 -54.8428 -1628.74 153.617 -8.97371 153.617 -1672.34 GPRESSURE: 902 -1420.04 -59.1956 -15.8258 -40.3401 -1499.79 157.65 -38.1109 150.367 -1617.02 ENERGY: 902 2911.2188 4406.2213 6028.3855 24.1258 -101286.7705 4592.0373 0.0000 0.0000 0.0000 -83324.7817 0.0000 -83324.7817 -83324.7817 0.0000 -1599.3903 -1512.2839 389376.0663 -1599.3903 -1512.2839 LINE MINIMIZER BRACKET: DX 0.000195317 8.84385e-06 DU -13.9541 0.0406703 DUDX -141999 -760.826 5743.56 PRESSURE: 903 -1496.82 -54.7584 -8.90463 -54.7584 -1627.77 153.314 -8.90463 153.314 -1671.17 GPRESSURE: 903 -1420.23 -59.2505 -15.9286 -40.5581 -1499.37 157.253 -37.9979 150.081 -1616.11 ENERGY: 903 2910.4654 4405.4955 6028.4261 24.0470 -101285.1744 4591.9294 0.0000 0.0000 0.0000 -83324.8109 0.0000 -83324.8109 -83324.8109 0.0000 -1598.5897 -1511.9025 389376.0663 -1598.5897 -1511.9025 LINE MINIMIZER BRACKET: DX 0.000195317 8.84385e-07 DU -13.9541 0.0115131 DUDX -141999 -760.826 -111.174 PRESSURE: 904 -1496.8 -54.7456 -8.89457 -54.7456 -1627.68 153.282 -8.89457 153.282 -1671.06 GPRESSURE: 904 -1420.26 -59.2537 -15.9375 -40.5793 -1499.33 157.21 -37.9828 150.05 -1616.02 ENERGY: 904 2910.3831 4405.4157 6028.4306 24.0383 -101285.0083 4591.9181 0.0000 0.0000 0.0000 -83324.8224 0.0000 -83324.8224 -83324.8224 0.0000 -1598.5129 -1511.8712 389376.0663 -1598.5129 -1511.8712 LINE MINIMIZER REDUCING GRADIENT FROM 349208 TO 349.208 PRESSURE: 905 -1499.99 -56.4576 -10.8374 -56.4576 -1637.57 155.501 -10.8374 155.501 -1700.23 GPRESSURE: 905 -1419.73 -59.0717 -6.4731 -34.4405 -1509.36 161.404 -30.0404 148.343 -1642.16 ENERGY: 905 2897.7311 4411.3243 6026.1821 25.6737 -101343.0676 4595.3153 0.0000 0.0000 0.0000 -83386.8411 0.0000 -83386.8411 -83386.8411 0.0000 -1612.5957 -1523.7502 389376.0663 -1612.5957 -1523.7502 PRESSURE: 906 -1529.79 -55.9827 -13.6383 -55.9827 -1660.48 155.039 -13.6383 155.039 -1745.33 GPRESSURE: 906 -1415.84 -55.5545 2.78749 -14.3033 -1503.04 162.949 -26.4966 141.91 -1663.36 ENERGY: 906 2916.7636 4430.5734 6024.3570 27.7259 -101402.3632 4611.9872 0.0000 0.0000 0.0000 -83390.9562 0.0000 -83390.9562 -83390.9562 0.0000 -1645.1994 -1527.4122 389376.0663 -1645.1994 -1527.4122 PRESSURE: 907 -1600.83 -40.8221 17.0396 -40.8221 -1699.24 137.67 17.0396 137.67 -1860.45 GPRESSURE: 907 -1299.62 -56.2338 67.7821 153.28 -1363.94 148.894 0.425482 81.8491 -1661.01 ENERGY: 907 3053.0565 4507.7643 6022.1044 32.9357 -101524.6389 4747.7333 0.0000 0.0000 0.0000 -83161.0447 0.0000 -83161.0447 -83161.0447 0.0000 -1720.1728 -1441.5218 389376.0663 -1720.1728 -1441.5218 LINE MINIMIZER BRACKET: DX 0.000291223 0.000582447 DU -4.11504 229.911 DUDX -116697 93448.3 853799 PRESSURE: 908 -1513.89 -56.5548 -12.4685 -56.5548 -1649.44 155.673 -12.4685 155.673 -1723.9 GPRESSURE: 908 -1418.44 -57.5505 -1.36825 -25.5347 -1508.59 162.695 -27.4804 145.527 -1654.89 ENERGY: 908 2904.5582 4420.5922 6025.0961 26.7860 -101376.4933 4602.7408 0.0000 0.0000 0.0000 -83396.7200 0.0000 -83396.7200 -83396.7200 0.0000 -1629.0776 -1527.3061 389376.0663 -1629.0776 -1527.3061 LINE MINIMIZER BRACKET: DX 0.000164737 0.000126486 DU -9.87889 5.76385 DUDX -116697 -1450.73 93448.3 PRESSURE: 909 -1515.3 -56.5347 -12.5932 -56.5347 -1650.46 155.643 -12.5932 155.643 -1725.93 GPRESSURE: 909 -1418.27 -57.3908 -0.970987 -24.6174 -1508.24 162.75 -27.3435 145.23 -1655.8 ENERGY: 909 2905.5052 4421.4789 6025.0184 26.8767 -101379.0724 4603.5125 0.0000 0.0000 0.0000 -83396.6807 0.0000 -83396.6807 -83396.6807 0.0000 -1630.5646 -1527.4357 389376.0663 -1630.5646 -1527.4357 LINE MINIMIZER BRACKET: DX 0.000164737 1.26486e-05 DU -9.87889 0.0393885 DUDX -116697 -1450.73 7734.01 PRESSURE: 910 -1514.1 -56.5582 -12.4949 -56.5582 -1649.58 155.671 -12.4949 155.671 -1724.21 GPRESSURE: 910 -1418.4 -57.5318 -1.31205 -25.3982 -1508.52 162.706 -27.4648 145.483 -1655.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 2904.7047 4420.7315 6025.0837 26.8004 -101376.8910 4602.8613 0.0000 0.0000 0.0000 -83396.7095 0.0000 -83396.7095 -83396.7095 0.0000 -1629.2999 -1527.3166 389376.0663 -1629.2999 -1527.3166 LINE MINIMIZER BRACKET: DX 0.000164737 2.00991e-06 DU -9.87889 0.0105297 DUDX -116697 -1450.73 4.96002 LINE MINIMIZER REDUCING GRADIENT FROM 355739 TO 355.739 PRESSURE: 911 -1536.36 -60.2646 -15.209 -60.2646 -1662.23 150.072 -15.209 150.072 -1751.78 GPRESSURE: 911 -1425.84 -66.6335 6.99017 -28.9056 -1519.19 155.557 -15.8461 135.571 -1668.96 ENERGY: 911 2896.9431 4417.4590 6022.5081 27.1756 -101434.4243 4613.7974 0.0000 0.0000 0.0000 -83456.5410 0.0000 -83456.5410 -83456.5410 0.0000 -1650.1255 -1537.9951 389376.0663 -1650.1255 -1537.9951 PRESSURE: 912 -1555.45 -65.3982 2.019 -65.3982 -1696.49 144.637 2.019 144.637 -1787.41 GPRESSURE: 912 -1392.87 -91.7313 40.8469 -33.0902 -1529.27 148.119 22.5727 117.61 -1667.62 ENERGY: 912 2923.5195 4426.9540 6020.4631 27.9302 -101493.3139 4651.0439 0.0000 0.0000 0.0000 -83443.4033 0.0000 -83443.4033 -83443.4033 0.0000 -1679.7809 -1529.9210 389376.0663 -1679.7809 -1529.9210 LINE MINIMIZER BRACKET: DX 0.000279691 0.000279691 DU -59.8315 13.1377 DUDX -355739 -103422 243385 PRESSURE: 913 -1546.36 -62.0174 -13.407 -62.0174 -1671.58 148.075 -13.407 148.075 -1764.24 GPRESSURE: 913 -1423.11 -72.0706 13.3453 -30.4519 -1522.61 152.892 -8.13601 131.135 -1671.67 ENERGY: 913 2902.1593 4419.3056 6021.7480 27.3913 -101454.4990 4621.6822 0.0000 0.0000 0.0000 -83462.2125 0.0000 -83462.2125 -83462.2125 0.0000 -1660.7256 -1539.1309 389376.0663 -1660.7256 -1539.1309 LINE MINIMIZER BRACKET: DX 9.61681e-05 0.000183523 DU -5.67154 18.8092 DUDX -103422 -12172.2 243385 PRESSURE: 914 -1548.12 -62.3472 -12.7568 -62.3472 -1673.67 147.717 -12.7568 147.717 -1766.68 GPRESSURE: 914 -1421.92 -73.3432 14.9544 -30.7341 -1523.27 152.402 -6.24978 130.177 -1671.94 ENERGY: 914 2903.6190 4419.8281 6021.6100 27.4376 -101458.3492 4623.5996 0.0000 0.0000 0.0000 -83462.2549 0.0000 -83462.2549 -83462.2549 0.0000 -1662.8246 -1539.0426 389376.0663 -1662.8246 -1539.0426 LINE MINIMIZER BRACKET: DX 1.83523e-05 0.000165171 DU -0.0423856 18.8516 DUDX -12172.2 7412.98 243385 PRESSURE: 915 -1547.47 -62.2187 -13.0286 -62.2187 -1672.86 147.851 -13.0286 147.851 -1765.74 GPRESSURE: 915 -1422.41 -72.8452 14.312 -30.6246 -1523.02 152.587 -6.99704 130.547 -1671.83 ENERGY: 915 2903.0449 4419.6225 6021.6624 27.4198 -101456.8784 4622.8499 0.0000 0.0000 0.0000 -83462.2789 0.0000 -83462.2789 -83462.2789 0.0000 -1662.0216 -1539.0888 389376.0663 -1662.0216 -1539.0888 LINE MINIMIZER BRACKET: DX 1.13559e-05 6.99639e-06 DU -0.066396 0.0240104 DUDX -12172.2 -158.205 7412.98 LINE MINIMIZER REDUCING GRADIENT FROM 333389 TO 333.389 PRESSURE: 916 -1533.21 -64.8041 -5.91469 -64.8041 -1674.8 142.173 -5.91469 142.173 -1761.44 GPRESSURE: 916 -1402.81 -84.2418 26.4609 -34.5671 -1529.5 147.365 6.48385 119.861 -1665.34 ENERGY: 916 2898.2196 4411.3324 6020.2249 27.0879 -101480.5839 4638.3150 0.0000 0.0000 0.0000 -83485.4042 0.0000 -83485.4042 -83485.4042 0.0000 -1656.4824 -1532.5513 389376.0663 -1656.4824 -1532.5513 PRESSURE: 917 -1501.2 -65.7415 16.2536 -65.7415 -1681.94 137.971 16.2536 137.971 -1752.44 GPRESSURE: 917 -1352.41 -105.97 57.8058 -36.2315 -1537.91 144.081 39.8621 103.252 -1647.13 ENERGY: 917 2901.4503 4406.4554 6018.8651 26.8485 -101504.5825 4670.4285 0.0000 0.0000 0.0000 -83480.5345 0.0000 -83480.5345 -83480.5345 0.0000 -1645.1944 -1512.4824 389376.0663 -1645.1944 -1512.4824 LINE MINIMIZER BRACKET: DX 0.00013978 0.00013978 DU -23.1252 4.86962 DUDX -333389 -80242.5 171724 PRESSURE: 918 -1525.11 -65.4958 -0.586467 -65.4958 -1676.82 140.419 -0.586467 140.419 -1759.27 GPRESSURE: 918 -1390.12 -90.2773 34.334 -35.6624 -1532.21 145.839 14.9459 114.986 -1660.88 ENERGY: 918 2898.4294 4409.2423 6019.7424 26.9939 -101488.9583 4646.9391 0.0000 0.0000 0.0000 -83487.6113 0.0000 -83487.6113 -83487.6113 0.0000 -1653.7311 -1527.7352 389376.0663 -1653.7311 -1527.7352 LINE MINIMIZER BRACKET: DX 4.87325e-05 9.10475e-05 DU -2.20712 7.07674 DUDX -80242.5 -6732.48 171724 PRESSURE: 919 -1523.33 -65.6129 0.646038 -65.6129 -1677.24 140.13 0.646038 140.13 -1758.77 GPRESSURE: 919 -1387.29 -91.5821 36.1068 -35.8433 -1532.72 145.6 16.8395 113.997 -1659.85 ENERGY: 919 2898.5772 4408.8979 6019.6533 26.9776 -101490.5253 4648.8100 0.0000 0.0000 0.0000 -83487.6093 0.0000 -83487.6093 -83487.6093 0.0000 -1653.1125 -1526.6187 389376.0663 -1653.1125 -1526.6187 LINE MINIMIZER BRACKET: DX 4.87325e-05 9.10475e-06 DU -2.20712 0.00200751 DUDX -80242.5 -6732.48 8441.6 LINE MINIMIZER REDUCING GRADIENT FROM 348838 TO 348.838 PRESSURE: 920 -1502.27 -65.2844 9.25634 -65.2844 -1672.66 138.434 9.25634 138.434 -1746.55 GPRESSURE: 920 -1368 -97.7516 45.9436 -36.022 -1536.69 144.495 27.5223 108.543 -1650.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 2893.2717 4401.2169 6018.7731 26.5752 -101500.5658 4660.0188 0.0000 0.0000 0.0000 -83500.7101 0.0000 -83500.7101 -83500.7101 0.0000 -1640.4949 -1518.5123 389376.0663 -1640.4949 -1518.5123 PRESSURE: 921 -1478.66 -64.0093 20.8757 -64.0093 -1669.44 137.576 20.8757 137.576 -1733.7 GPRESSURE: 921 -1343.72 -105.003 59.3434 -34.9883 -1541.39 144.358 41.9906 102.519 -1639.58 ENERGY: 921 2890.2759 4394.7937 6017.9085 26.1962 -101510.7215 4674.5981 0.0000 0.0000 0.0000 -83506.9492 0.0000 -83506.9492 -83506.9492 0.0000 -1627.2658 -1508.2298 389376.0663 -1627.2658 -1508.2298 PRESSURE: 922 -1419.76 -57.0831 55.6064 -57.0831 -1665.65 139.45 55.6064 139.45 -1703.77 GPRESSURE: 922 -1275.89 -122.361 99.5211 -27.0611 -1552.99 148.438 85.1221 88.771 -1607.71 ENERGY: 922 2891.2287 4385.7857 6016.2282 25.5129 -101531.1010 4717.0963 0.0000 0.0000 0.0000 -83495.2491 0.0000 -83495.2491 -83495.2491 0.0000 -1596.3941 -1478.8650 389376.0663 -1596.3941 -1478.8650 LINE MINIMIZER BRACKET: DX 6.55175e-05 0.000131035 DU -6.23914 11.7001 DUDX -149944 -38681.1 225994 PRESSURE: 923 -1470.87 -63.3688 25.0463 -63.3688 -1668.69 137.491 25.0463 137.491 -1729.58 GPRESSURE: 923 -1335.24 -107.386 64.1729 -34.3435 -1542.95 144.536 47.1868 100.56 -1635.61 ENERGY: 923 2889.8254 4393.1023 6017.6503 26.0864 -101513.7936 4679.7812 0.0000 0.0000 0.0000 -83507.3481 0.0000 -83507.3481 -83507.3481 0.0000 -1623.0462 -1504.5993 389376.0663 -1623.0462 -1504.5993 LINE MINIMIZER BRACKET: DX 1.98036e-05 0.000111231 DU -0.398934 12.099 DUDX -38681.1 -2542.03 225994 PRESSURE: 924 -1466.31 -62.9448 27.5825 -62.9448 -1668.27 137.51 27.5825 137.51 -1727.18 GPRESSURE: 924 -1330.18 -108.758 67.1036 -33.8979 -1543.83 144.709 50.3371 99.453 -1633.23 ENERGY: 924 2889.6650 4392.2035 6017.5059 26.0257 -101515.4886 4682.8668 0.0000 0.0000 0.0000 -83507.2217 0.0000 -83507.2217 -83507.2217 0.0000 -1620.5882 -1502.4135 389376.0663 -1620.5882 -1502.4135 LINE MINIMIZER BRACKET: DX 1.98036e-05 1.11231e-05 DU -0.398934 0.126466 DUDX -38681.1 -2542.03 18311.7 PRESSURE: 925 -1470.41 -63.3338 25.296 -63.3338 -1668.65 137.498 25.296 137.498 -1729.33 GPRESSURE: 925 -1334.73 -107.528 64.4613 -34.307 -1543.05 144.558 47.4969 100.457 -1635.37 ENERGY: 925 2889.8063 4393.0107 6017.6358 26.0803 -101513.9602 4680.0840 0.0000 0.0000 0.0000 -83507.3431 0.0000 -83507.3431 -83507.3431 0.0000 -1622.7995 -1504.3819 389376.0663 -1622.7995 -1504.3819 LINE MINIMIZER BRACKET: DX 1.98036e-05 1.11231e-06 DU -0.398934 0.00506435 DUDX -38681.1 -2542.03 -474.878 PRESSURE: 926 -1470.87 -63.3688 25.0463 -63.3688 -1668.69 137.491 25.0463 137.491 -1729.58 GPRESSURE: 926 -1335.24 -107.386 64.1729 -34.3435 -1542.95 144.536 47.1868 100.56 -1635.61 ENERGY: 926 2889.8254 4393.1023 6017.6503 26.0864 -101513.7936 4679.7812 0.0000 0.0000 0.0000 -83507.3481 0.0000 -83507.3481 -83507.3481 0.0000 -1623.0462 -1504.5993 389376.0663 -1623.0462 -1504.5993 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 510894 TO 510.894 PRESSURE: 927 -1457.64 -54.1887 -10.0658 -54.1887 -1615.75 143.561 -10.0658 143.561 -1695.23 GPRESSURE: 927 -1423.24 -66.6852 4.62335 -53.4025 -1549.48 148.147 -7.15848 140.117 -1657.1 ENERGY: 927 2851.7038 4360.7369 6016.3571 24.1884 -101501.5718 4611.8055 0.0000 0.0000 0.0000 -83636.7800 0.0000 -83636.7800 -83636.7800 0.0000 -1589.5390 -1543.2734 389376.0663 -1589.5390 -1543.2734 PRESSURE: 928 -1382.1 -33.7188 -9.7729 -33.7188 -1548.56 145.469 -9.7729 145.469 -1633.87 GPRESSURE: 928 -1409.69 -43.5224 -3.89003 -32.9346 -1528.28 150.759 -21.6105 149.601 -1642.76 ENERGY: 928 2859.6208 4342.1461 6015.3092 22.6053 -101489.5731 4605.3289 0.0000 0.0000 0.0000 -83644.5629 0.0000 -83644.5629 -83644.5629 0.0000 -1521.5111 -1526.9092 389376.0663 -1521.5111 -1526.9092 PRESSURE: 929 -1204.26 45.3969 -19.4355 45.3969 -1377 128.268 -19.4355 128.268 -1474.8 GPRESSURE: 929 -1311.13 45.5187 -18.1399 87.6305 -1421.98 141.77 -77.8947 137.275 -1575.03 ENERGY: 929 3006.0978 4347.1940 6014.0944 20.4530 -101465.9155 4679.8325 0.0000 0.0000 0.0000 -83398.2438 0.0000 -83398.2438 -83398.2438 0.0000 -1352.0204 -1436.0465 389376.0663 -1352.0204 -1436.0465 LINE MINIMIZER BRACKET: DX 0.000512 0.001024 DU -7.78288 246.319 DUDX -105260 67812.3 439856 PRESSURE: 930 -1414.39 -43.0944 -10.4057 -43.0944 -1577.08 145.239 -10.4057 145.239 -1660.03 GPRESSURE: 930 -1418.84 -53.6614 -1.56826 -44.3052 -1539.29 150.028 -15.8181 147.127 -1650.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 2850.9446 4348.0503 6015.7038 23.2142 -101494.4642 4604.6660 0.0000 0.0000 0.0000 -83651.8854 0.0000 -83651.8854 -83651.8854 0.0000 -1550.4995 -1536.0495 389376.0663 -1550.4995 -1536.0495 LINE MINIMIZER BRACKET: DX 0.000302877 0.000209123 DU -15.1054 7.32253 DUDX -105260 1634.83 67812.3 PRESSURE: 931 -1419 -44.3337 -10.4875 -44.3337 -1581.1 145.151 -10.4875 145.151 -1663.72 GPRESSURE: 931 -1419.87 -55.0185 -1.15926 -45.6288 -1540.63 149.892 -15.0232 146.644 -1650.95 ENERGY: 931 2850.3065 4349.0995 6015.7648 23.3067 -101495.1880 4604.9075 0.0000 0.0000 0.0000 -83651.8030 0.0000 -83651.8030 -83651.8030 0.0000 -1554.6047 -1537.1512 389376.0663 -1554.6047 -1537.1512 LINE MINIMIZER BRACKET: DX 3.02877e-05 0.000209123 DU -0.082385 7.32253 DUDX -8210.91 1634.83 67812.3 PRESSURE: 932 -1415.25 -43.3287 -10.4207 -43.3287 -1577.83 145.223 -10.4207 145.223 -1660.72 GPRESSURE: 932 -1419.04 -53.9175 -1.49235 -44.5596 -1539.54 150.002 -15.6675 147.038 -1650.19 ENERGY: 932 2850.8128 4348.2435 6015.7151 23.2314 -101494.5937 4604.7045 0.0000 0.0000 0.0000 -83651.8863 0.0000 -83651.8863 -83651.8863 0.0000 -1551.2661 -1536.2549 389376.0663 -1551.2661 -1536.2549 LINE MINIMIZER BRACKET: DX 2.46027e-05 5.68501e-06 DU -0.0832898 0.000904797 DUDX -8210.91 -205.303 1634.83 LINE MINIMIZER REDUCING GRADIENT FROM 197044 TO 197.044 PRESSURE: 933 -1417.16 -56.9754 -15.2877 -56.9754 -1559.48 138.06 -15.2877 138.06 -1646.51 GPRESSURE: 933 -1429.06 -63.5794 -6.72325 -56.4419 -1541.15 144.435 -19.4531 143.482 -1647.01 ENERGY: 933 2830.3589 4332.5921 6014.6603 22.0651 -101502.9052 4597.3476 0.0000 0.0000 0.0000 -83705.8813 0.0000 -83705.8813 -83705.8813 0.0000 -1541.0511 -1539.0747 389376.0663 -1541.0511 -1539.0747 PRESSURE: 934 -1423.04 -70.1273 -20.9676 -70.1273 -1546.35 131.041 -20.9676 131.041 -1633.4 GPRESSURE: 934 -1441.19 -73.9575 -12.79 -69.0257 -1544.72 138.517 -24.1253 139.486 -1643.95 ENERGY: 934 2828.5127 4321.1881 6013.6051 21.1896 -101511.3018 4590.7345 0.0000 0.0000 0.0000 -83736.0719 0.0000 -83736.0719 -83736.0719 0.0000 -1534.2632 -1543.2857 389376.0663 -1534.2632 -1543.2857 PRESSURE: 935 -1445.92 -95.1518 -34.7017 -95.1518 -1535.13 117.981 -34.7017 117.981 -1610.16 GPRESSURE: 935 -1471.58 -96.8265 -27.4708 -96.2967 -1557.27 126.063 -35.9337 130.726 -1637.69 ENERGY: 935 2876.7467 4312.2594 6011.5194 20.3666 -101527.9255 4579.6434 0.0000 0.0000 0.0000 -83727.3900 0.0000 -83727.3900 -83727.3900 0.0000 -1530.4008 -1555.5123 389376.0663 -1530.4008 -1555.5123 LINE MINIMIZER BRACKET: DX 0.000335971 0.000671941 DU -30.1906 8.68184 DUDX -124980 -54778.5 78967.1 PRESSURE: 936 -1430.55 -80.5006 -26.1612 -80.5006 -1539.42 125.611 -26.1612 125.611 -1623.52 GPRESSURE: 936 -1452.5 -82.9359 -18.3321 -79.7818 -1548.95 133.598 -28.5321 136.075 -1641.45 ENERGY: 936 2840.0017 4315.2593 6012.7540 20.7035 -101518.0638 4585.9066 0.0000 0.0000 0.0000 -83743.4388 0.0000 -83743.4388 -83743.4388 0.0000 -1531.1653 -1547.6325 389376.0663 -1531.1653 -1547.6325 LINE MINIMIZER BRACKET: DX 0.00027185 0.000400091 DU -7.36691 16.0487 DUDX -54778.5 496.671 78967.1 PRESSURE: 937 -1429.7 -79.4827 -25.6203 -79.4827 -1539.96 126.155 -25.6203 126.155 -1624.48 GPRESSURE: 937 -1451.31 -82.0252 -17.7552 -78.693 -1548.47 134.107 -28.0685 136.434 -1641.7 ENERGY: 937 2838.3477 4315.7144 6012.8388 20.7429 -101517.3904 4586.3686 0.0000 0.0000 0.0000 -83743.3780 0.0000 -83743.3780 -83743.3780 0.0000 -1531.3810 -1547.1620 389376.0663 -1531.3810 -1547.1620 LINE MINIMIZER BRACKET: DX 2.7185e-05 0.000400091 DU -0.0607499 16.0487 DUDX -4964.5 496.671 78967.1 PRESSURE: 938 -1430.46 -80.3985 -26.1029 -80.3985 -1539.47 125.666 -26.1029 125.666 -1623.62 GPRESSURE: 938 -1452.37 -82.8443 -18.2702 -79.6724 -1548.9 133.65 -28.4818 136.112 -1641.48 ENERGY: 938 2839.8313 4315.3034 6012.7624 20.7073 -101517.9933 4585.9526 0.0000 0.0000 0.0000 -83743.4362 0.0000 -83743.4362 -83743.4362 0.0000 -1531.1827 -1547.5818 389376.0663 -1531.1827 -1547.5818 LINE MINIMIZER BRACKET: DX 2.7185e-06 0.000400091 DU -0.0026059 16.0487 DUDX -48.742 496.671 78967.1 LINE MINIMIZER REDUCING GRADIENT FROM 210995 TO 210.995 PRESSURE: 939 -1434.74 -75.6372 -20.0901 -75.6372 -1543.96 127.546 -20.0901 127.546 -1625.66 GPRESSURE: 939 -1454.09 -78.3201 -13.0493 -78.0048 -1555.62 133.26 -18.5061 137.213 -1640.31 ENERGY: 939 2830.6689 4305.6837 6011.6865 20.4857 -101531.4876 4575.4989 0.0000 0.0000 0.0000 -83787.4638 0.0000 -83787.4638 -83787.4638 0.0000 -1534.7861 -1550.0054 389376.0663 -1534.7861 -1550.0054 PRESSURE: 940 -1441.18 -70.3729 -14.7713 -70.3729 -1549.3 129.181 -14.7713 129.181 -1628.7 GPRESSURE: 940 -1456.01 -73.382 -8.47246 -75.3668 -1561.59 132.637 -9.48107 137.787 -1638.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 2827.3259 4298.8845 6010.6394 20.4373 -101545.0161 4566.4662 0.0000 0.0000 0.0000 -83821.2628 0.0000 -83821.2628 -83821.2628 0.0000 -1539.7250 -1552.1653 389376.0663 -1539.7250 -1552.1653 PRESSURE: 941 -1460.17 -59.2913 -6.23682 -59.2913 -1563.68 132.209 -6.23682 132.209 -1637.71 GPRESSURE: 941 -1460.96 -63.0737 -1.38904 -68.6034 -1572.44 131.143 6.0046 137.959 -1634.95 ENERGY: 941 2837.8753 4293.6829 6008.6779 20.9133 -101572.0193 4552.1133 0.0000 0.0000 0.0000 -83858.7567 0.0000 -83858.7567 -83858.7567 0.0000 -1553.8522 -1556.1160 389376.0663 -1553.8522 -1556.1160 PRESSURE: 942 -1524.82 -39.5469 3.26831 -39.5469 -1610.1 136.059 3.26831 136.059 -1666.2 GPRESSURE: 942 -1480.46 -43.555 4.99294 -54.507 -1592.61 125.858 29.8865 133.649 -1619.41 ENERGY: 942 2928.1774 4317.2338 6005.8030 24.6550 -101625.6980 4536.5579 0.0000 0.0000 0.0000 -83813.2709 0.0000 -83813.2709 -83813.2709 0.0000 -1600.3734 -1564.1597 389376.0663 -1600.3734 -1564.1597 LINE MINIMIZER BRACKET: DX 0.000467175 0.000934349 DU -37.4939 45.4858 DUDX -122967 -37602.6 137165 PRESSURE: 943 -1471.19 -54.4861 -3.27888 -54.4861 -1571.79 133.306 -3.27888 133.306 -1642.8 GPRESSURE: 943 -1464 -58.5615 0.918768 -65.3662 -1576.99 130.258 11.9195 137.543 -1632.62 ENERGY: 943 2849.6345 4294.9219 6007.9091 21.3857 -101583.8029 4547.2660 0.0000 0.0000 0.0000 -83862.6857 0.0000 -83862.6857 -83862.6857 0.0000 -1561.9271 -1557.8680 389376.0663 -1561.9271 -1557.8680 LINE MINIMIZER BRACKET: DX 0.000203594 0.000730755 DU -3.92901 49.4148 DUDX -37602.6 -416.096 137165 PRESSURE: 944 -1475.51 -52.805 -2.34815 -52.805 -1574.96 133.684 -2.34815 133.684 -1644.77 GPRESSURE: 944 -1465.2 -56.9622 1.61211 -64.2051 -1578.57 129.923 13.918 137.341 -1631.65 ENERGY: 944 2854.9189 4295.8891 6007.6499 21.5982 -101587.9949 4545.7248 0.0000 0.0000 0.0000 -83862.2139 0.0000 -83862.2139 -83862.2139 0.0000 -1565.0779 -1558.4713 389376.0663 -1565.0779 -1558.4713 LINE MINIMIZER BRACKET: DX 0.000203594 7.30755e-05 DU -3.92901 0.471833 DUDX -37602.6 -416.096 12999.1 PRESSURE: 945 -1471.62 -54.3193 -3.18235 -54.3193 -1572.1 133.345 -3.18235 133.345 -1642.99 GPRESSURE: 945 -1464.12 -58.4033 0.991202 -65.2528 -1577.14 130.226 12.1228 137.526 -1632.52 ENERGY: 945 2850.1376 4295.0062 6007.8827 21.4059 -101584.2226 4547.1072 0.0000 0.0000 0.0000 -83862.6830 0.0000 -83862.6830 -83862.6830 0.0000 -1562.2357 -1557.9284 389376.0663 -1562.2357 -1557.9284 LINE MINIMIZER BRACKET: DX 0.000203594 7.30755e-06 DU -3.92901 0.00268731 DUDX -37602.6 -416.096 923.542 PRESSURE: 946 -1471.3 -54.4439 -3.25204 -54.4439 -1571.88 133.316 -3.25204 133.316 -1642.85 GPRESSURE: 946 -1464.03 -58.522 0.939143 -65.3384 -1577.03 130.249 11.9747 137.538 -1632.59 ENERGY: 946 2849.7675 4294.9440 6007.9021 21.3911 -101583.9145 4547.2238 0.0000 0.0000 0.0000 -83862.6861 0.0000 -83862.6861 -83862.6861 0.0000 -1562.0090 -1557.8842 389376.0663 -1562.0090 -1557.8842 LINE MINIMIZER BRACKET: DX 1.93958e-06 5.36797e-06 DU -0.000425673 0.00311298 DUDX -416.096 -60.6199 923.542 LINE MINIMIZER REDUCING GRADIENT FROM 214103 TO 214.103 PRESSURE: 947 -1497.76 -79.5505 2.15425 -79.5505 -1578.41 129.583 2.15425 129.583 -1660.21 GPRESSURE: 947 -1492.45 -78.6753 2.58868 -89.064 -1582.84 122.792 16.887 131.936 -1639.54 ENERGY: 947 2829.4916 4280.2341 6006.0561 21.6253 -101604.0647 4531.7055 0.0000 0.0000 0.0000 -83934.9520 0.0000 -83934.9520 -83934.9520 0.0000 -1578.7942 -1571.6124 389376.0663 -1578.7942 -1571.6124 PRESSURE: 948 -1531.58 -106.327 4.61746 -106.327 -1594.04 123.64 4.61746 123.64 -1683.55 GPRESSURE: 948 -1520.94 -96.9752 2.89592 -110.73 -1589.41 115.172 19.9742 125.564 -1645.08 ENERGY: 948 2837.1738 4275.1265 6004.5064 21.9450 -101624.4330 4519.6689 0.0000 0.0000 0.0000 -83966.0125 0.0000 -83966.0125 -83966.0125 0.0000 -1603.0550 -1585.1416 389376.0663 -1603.0550 -1585.1416 PRESSURE: 949 -1626.77 -167.925 -0.216371 -167.925 -1653.41 106.045 -0.216371 106.045 -1746.03 GPRESSURE: 949 -1580.79 -129.905 -0.102554 -150.558 -1606.12 100.339 22.1162 110.929 -1649.76 ENERGY: 949 2949.4504 4293.7655 6002.1994 22.9018 -101665.8518 4505.1254 0.0000 0.0000 0.0000 -83892.4093 0.0000 -83892.4093 -83892.4093 0.0000 -1675.4006 -1612.2224 389376.0663 -1675.4006 -1612.2224 LINE MINIMIZER BRACKET: DX 0.000427725 0.000855451 DU -31.0605 73.6032 DUDX -122159 -21770.5 197396 PRESSURE: 950 -1539.41 -112.011 4.73205 -112.011 -1598.33 122.21 4.73205 122.21 -1688.94 GPRESSURE: 950 -1526.74 -100.491 2.80352 -114.921 -1590.87 113.653 20.4108 124.216 -1645.98 TIMING: 950 CPU: 160.597, 0.16449/step Wall: 160.597, 0.16449/step, 0.13936 hours remaining, 2581.386719 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: 950 2842.4377 4275.2729 6004.2270 22.0211 -101628.5640 4517.6286 0.0000 0.0000 0.0000 -83966.9768 0.0000 -83966.9768 -83966.9768 0.0000 -1608.8939 -1587.8643 389376.0663 -1608.8939 -1587.8643 LINE MINIMIZER BRACKET: DX 8.63717e-05 0.000769079 DU -0.96436 74.5675 DUDX -21770.5 -655.3 197396 PRESSURE: 951 -1546.68 -117.184 4.72745 -117.184 -1602.45 120.849 4.72745 120.849 -1693.93 GPRESSURE: 951 -1531.92 -103.6 2.68388 -118.634 -1592.19 112.281 20.7583 122.975 -1646.72 ENERGY: 951 2848.2243 4275.7350 6003.9872 22.0924 -101632.2377 4515.9195 0.0000 0.0000 0.0000 -83966.2793 0.0000 -83966.2793 -83966.2793 0.0000 -1614.3535 -1590.2789 389376.0663 -1614.3535 -1590.2789 LINE MINIMIZER BRACKET: DX 8.63717e-05 7.69079e-05 DU -0.96436 0.697545 DUDX -21770.5 -655.3 18359.3 PRESSURE: 952 -1540.11 -112.526 4.73767 -112.526 -1598.72 122.071 4.73767 122.071 -1689.42 GPRESSURE: 952 -1527.25 -100.803 2.79502 -115.295 -1590.99 113.509 20.449 124.087 -1646.05 ENERGY: 952 2842.9694 4275.3051 6004.2026 22.0281 -101628.9194 4517.4531 0.0000 0.0000 0.0000 -83966.9611 0.0000 -83966.9611 -83966.9611 0.0000 -1609.4166 -1588.0942 389376.0663 -1609.4166 -1588.0942 LINE MINIMIZER BRACKET: DX 8.63717e-05 7.69079e-06 DU -0.96436 0.0157145 DUDX -21770.5 -655.3 1237.25 PRESSURE: 953 -1539.5 -112.072 4.73184 -112.072 -1598.38 122.193 4.73184 122.193 -1689 GPRESSURE: 953 -1526.81 -100.527 2.80175 -114.965 -1590.88 113.635 20.4145 124.201 -1645.99 ENERGY: 953 2842.5017 4275.2766 6004.2240 22.0219 -101628.6099 4517.6072 0.0000 0.0000 0.0000 -83966.9784 0.0000 -83966.9784 -83966.9784 0.0000 -1608.9599 -1587.8950 389376.0663 -1608.9599 -1587.8950 LINE MINIMIZER BRACKET: DX 9.33779e-07 6.75701e-06 DU -0.00157809 0.0172926 DUDX -655.3 -425.629 1237.25 PRESSURE: 954 -1539.56 -112.117 4.73156 -112.117 -1598.41 122.182 4.73156 122.182 -1689.05 GPRESSURE: 954 -1526.86 -100.555 2.80018 -114.998 -1590.89 113.623 20.4171 124.19 -1646 ENERGY: 954 2842.5481 4275.2794 6004.2218 22.0226 -101628.6436 4517.5918 0.0000 0.0000 0.0000 -83966.9800 0.0000 -83966.9800 -83966.9800 0.0000 -1609.0082 -1587.9176 389376.0663 -1609.0082 -1587.9176 LINE MINIMIZER BRACKET: DX 6.75701e-07 6.08131e-06 DU -0.00153948 0.0188321 DUDX -425.629 -259.42 1237.25 PRESSURE: 955 -1539.62 -112.158 4.73237 -112.158 -1598.44 122.173 4.73237 122.173 -1689.08 GPRESSURE: 955 -1526.9 -100.579 2.7998 -115.027 -1590.9 113.614 20.4206 124.182 -1646.01 ENERGY: 955 2842.5899 4275.2819 6004.2199 22.0231 -101628.6716 4517.5779 0.0000 0.0000 0.0000 -83966.9789 0.0000 -83966.9789 -83966.9789 0.0000 -1609.0494 -1587.9358 389376.0663 -1609.0494 -1587.9358 LINE MINIMIZER BRACKET: DX 6.75701e-07 6.08131e-07 DU -0.00153948 0.00100912 DUDX -425.629 -259.42 -109.812 PRESSURE: 956 -1539.56 -112.117 4.73156 -112.117 -1598.41 122.182 4.73156 122.182 -1689.05 GPRESSURE: 956 -1526.86 -100.555 2.80017 -114.998 -1590.89 113.623 20.4171 124.19 -1646 ENERGY: 956 2842.5481 4275.2794 6004.2218 22.0226 -101628.6436 4517.5918 0.0000 0.0000 0.0000 -83966.9800 0.0000 -83966.9800 -83966.9800 0.0000 -1609.0082 -1587.9176 389376.0663 -1609.0082 -1587.9176 LINE MINIMIZER REDUCING GRADIENT FROM 133187 TO 133.187 PRESSURE: 957 -1536.27 -100.842 5.09395 -100.842 -1582.07 126.323 5.09395 126.323 -1678.27 GPRESSURE: 957 -1544.45 -89.8038 1.789 -103.03 -1594.81 115.743 13.0754 127.105 -1660.55 ENERGY: 957 2825.9180 4258.2953 6002.9233 21.2028 -101635.6734 4506.2636 0.0000 0.0000 0.0000 -84021.0703 0.0000 -84021.0703 -84021.0703 0.0000 -1598.8721 -1599.9377 389376.0663 -1598.8721 -1599.9377 PRESSURE: 958 -1538.67 -88.8772 4.29007 -88.8772 -1571.33 130.726 4.29007 130.726 -1669.16 GPRESSURE: 958 -1563.8 -78.7078 -0.200589 -90.9243 -1598.58 117.504 5.95113 129.621 -1672.24 ENERGY: 958 2821.7529 4246.2864 6001.7231 20.5366 -101642.8016 4496.8619 0.0000 0.0000 0.0000 -84055.6407 0.0000 -84055.6407 -84055.6407 0.0000 -1593.0515 -1611.5387 389376.0663 -1593.0515 -1611.5387 PRESSURE: 959 -1560.18 -63.1771 -0.0184327 -63.1771 -1566.67 140.726 -0.0184327 140.726 -1658.22 GPRESSURE: 959 -1607 -55.27 -6.34499 -65.8577 -1606.03 120.623 -8.32728 133.928 -1690.21 ENERGY: 959 2850.5872 4237.1966 5999.6308 19.7026 -101657.3755 4482.9278 0.0000 0.0000 0.0000 -84067.3305 0.0000 -84067.3305 -84067.3305 0.0000 -1595.0232 -1634.4133 389376.0663 -1595.0232 -1634.4133 PRESSURE: 960 -1673.47 -8.48186 -16.496 -8.48186 -1621.45 166.01 -16.496 166.01 -1670.74 GPRESSURE: 960 -1711.42 -4.8742 -25.1885 -12.6308 -1620.83 127.352 -39.5179 140.51 -1712.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 3056.2748 4278.0152 5996.7971 20.3901 -101687.6793 4471.8803 0.0000 0.0000 0.0000 -83864.3217 0.0000 -83864.3217 -83864.3217 0.0000 -1655.2207 -1681.5091 389376.0663 -1655.2207 -1681.5091 LINE MINIMIZER BRACKET: DX 0.000960608 0.00192122 DU -11.6899 203.009 DUDX -51835.2 27410.4 184118 PRESSURE: 961 -1550.14 -72.2543 1.80973 -72.2543 -1565.77 137.088 1.80973 137.088 -1660.87 GPRESSURE: 961 -1591.33 -63.5241 -3.95484 -74.6307 -1603.45 119.596 -3.35486 132.553 -1684.71 ENERGY: 961 2835.0102 4238.0964 6000.3074 19.9123 -101652.2947 4487.0719 0.0000 0.0000 0.0000 -84071.8964 0.0000 -84071.8964 -84071.8964 0.0000 -1592.2612 -1626.4998 389376.0663 -1592.2612 -1626.4998 LINE MINIMIZER BRACKET: DX 0.000627979 0.000332629 DU -16.2557 4.56586 DUDX -51835.2 123.231 27410.4 LINE MINIMIZER REDUCING GRADIENT FROM 178885 TO 178.885 PRESSURE: 962 -1605.41 -93.0176 11.4391 -93.0176 -1607.85 134.422 11.4391 134.422 -1699.43 GPRESSURE: 962 -1613.31 -89.1521 6.42925 -99.1872 -1626.25 114.624 5.59277 126.873 -1713.42 ENERGY: 962 2825.3077 4222.6886 5998.3344 19.6786 -101694.7304 4474.0977 0.0000 0.0000 0.0000 -84154.6233 0.0000 -84154.6233 -84154.6233 0.0000 -1637.5666 -1650.9916 389376.0663 -1637.5666 -1650.9916 PRESSURE: 963 -1684.2 -116.288 18.5266 -116.288 -1676 133.036 18.5266 133.036 -1754.17 GPRESSURE: 963 -1640.06 -114.059 13.9505 -122.449 -1651.39 111.406 11.4551 122.568 -1741.32 ENERGY: 963 2874.2943 4230.0579 5996.9280 20.5630 -101737.3014 4467.5353 0.0000 0.0000 0.0000 -84147.9229 0.0000 -84147.9229 -84147.9229 0.0000 -1704.7905 -1677.5926 389376.0663 -1704.7905 -1677.5926 LINE MINIMIZER BRACKET: DX 0.000718014 0.000718014 DU -82.7269 6.7004 DUDX -178885 -52083.7 70251.2 PRESSURE: 964 -1635.97 -102.536 14.7405 -102.536 -1633.8 133.644 14.7405 133.644 -1720.7 GPRESSURE: 964 -1624.18 -99.819 9.98985 -109.274 -1636.77 113.003 8.51708 124.836 -1725.38 ENERGY: 964 2839.0661 4223.0732 5997.6684 19.9364 -101712.8372 4470.5070 0.0000 0.0000 0.0000 -84162.5861 0.0000 -84162.5861 -84162.5861 0.0000 -1663.4907 -1662.1088 389376.0663 -1663.4907 -1662.1088 LINE MINIMIZER BRACKET: DX 0.000304457 0.000413557 DU -7.9628 14.6632 DUDX -52083.7 309.365 70251.2 PRESSURE: 965 -1632.73 -101.574 14.4034 -101.574 -1630.99 133.722 14.4034 133.722 -1718.45 GPRESSURE: 965 -1623.05 -98.7709 9.63221 -108.289 -1635.69 113.162 8.22499 125.039 -1724.19 ENERGY: 965 2837.2215 4222.8512 5997.7304 19.9024 -101711.0234 4470.8137 0.0000 0.0000 0.0000 -84162.5041 0.0000 -84162.5041 -84162.5041 0.0000 -1660.7195 -1660.9777 389376.0663 -1660.7195 -1660.9777 LINE MINIMIZER BRACKET: DX 3.04457e-05 0.000413557 DU -0.0820177 14.6632 DUDX -4893.92 309.365 70251.2 PRESSURE: 966 -1635.64 -102.44 14.705 -102.44 -1633.51 133.653 14.705 133.653 -1720.47 GPRESSURE: 966 -1624.06 -99.7137 9.95228 -109.175 -1636.66 113.021 8.48636 124.858 -1725.26 ENERGY: 966 2838.8770 4223.0492 5997.6746 19.9329 -101712.6528 4470.5372 0.0000 0.0000 0.0000 -84162.5821 0.0000 -84162.5821 -84162.5821 0.0000 -1663.2088 -1661.9925 389376.0663 -1663.2088 -1661.9925 LINE MINIMIZER BRACKET: DX 3.04457e-06 0.000413557 DU -0.00408934 14.6632 DUDX -210.582 309.365 70251.2 PRESSURE: 967 -1635.94 -102.527 14.7362 -102.527 -1633.77 133.644 14.7362 133.644 -1720.68 GPRESSURE: 967 -1624.17 -99.8086 9.98523 -109.264 -1636.76 113.004 8.51341 124.837 -1725.37 ENERGY: 967 2839.0471 4223.0708 5997.6690 19.9360 -101712.8203 4470.5101 0.0000 0.0000 0.0000 -84162.5873 0.0000 -84162.5873 -84162.5873 0.0000 -1663.4641 -1662.0987 389376.0663 -1663.4641 -1662.0987 LINE MINIMIZER BRACKET: DX 2.74012e-06 3.04457e-07 DU -0.00528356 0.00119422 DUDX -210.582 257.386 309.365 PRESSURE: 968 -1635.91 -102.518 14.7334 -102.518 -1633.75 133.645 14.7334 133.645 -1720.66 GPRESSURE: 968 -1624.16 -99.799 9.9823 -109.255 -1636.75 113.006 8.51102 124.84 -1725.36 ENERGY: 968 2839.0301 4223.0686 5997.6696 19.9357 -101712.8048 4470.5128 0.0000 0.0000 0.0000 -84162.5881 0.0000 -84162.5881 -84162.5881 0.0000 -1663.4398 -1662.0894 389376.0663 -1663.4398 -1662.0894 LINE MINIMIZER BRACKET: DX 2.4661e-06 2.74012e-07 DU -0.00606764 0.000784086 DUDX -210.582 210.584 257.386 PRESSURE: 969 -1635.88 -102.51 14.7276 -102.51 -1633.72 133.645 14.7276 133.645 -1720.64 GPRESSURE: 969 -1624.14 -99.7905 9.9763 -109.247 -1636.74 113.006 8.50554 124.84 -1725.35 ENERGY: 969 2839.0147 4223.0666 5997.6701 19.9354 -101712.7862 4470.5152 0.0000 0.0000 0.0000 -84162.5841 0.0000 -84162.5841 -84162.5841 0.0000 -1663.4132 -1662.0763 389376.0663 -1663.4132 -1662.0763 LINE MINIMIZER BRACKET: DX 2.4661e-07 2.74012e-07 DU -0.00401467 0.000784086 DUDX 168.451 210.584 257.386 PRESSURE: 970 -1635.91 -102.518 14.7334 -102.518 -1633.75 133.645 14.7334 133.645 -1720.66 GPRESSURE: 970 -1624.16 -99.799 9.9823 -109.255 -1636.75 113.006 8.51102 124.84 -1725.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 2839.0301 4223.0686 5997.6696 19.9357 -101712.8048 4470.5128 0.0000 0.0000 0.0000 -84162.5881 0.0000 -84162.5881 -84162.5881 0.0000 -1663.4398 -1662.0894 389376.0663 -1663.4398 -1662.0894 LINE MINIMIZER REDUCING GRADIENT FROM 164235 TO 164.235 PRESSURE: 971 -1681.46 -85.9851 16.4675 -85.9851 -1661.24 130.453 16.4675 130.453 -1754.73 GPRESSURE: 971 -1638.72 -83.0705 11.5625 -89.0464 -1644.84 113.29 9.61106 124.058 -1738.74 ENERGY: 971 2830.2424 4216.5730 5996.4761 20.2104 -101738.1304 4464.6310 0.0000 0.0000 0.0000 -84209.9976 0.0000 -84209.9976 -84209.9976 0.0000 -1699.1459 -1674.1012 389376.0663 -1699.1459 -1674.1012 PRESSURE: 972 -1734.33 -68.4358 16.4538 -68.4358 -1694.05 127.423 16.4538 127.423 -1793.16 GPRESSURE: 972 -1654.12 -64.8486 11.7286 -66.5764 -1652.85 113.399 9.13877 122.824 -1752.38 ENERGY: 972 2840.3600 4214.8691 5995.4069 20.6754 -101763.6136 4460.5158 0.0000 0.0000 0.0000 -84231.7863 0.0000 -84231.7863 -84231.7863 0.0000 -1740.5137 -1686.4484 389376.0663 -1740.5137 -1686.4484 PRESSURE: 973 -1862.26 -29.3421 11.0381 -29.3421 -1774.32 121.359 11.0381 121.359 -1882.69 GPRESSURE: 973 -1686.11 -22.8078 7.62018 -11.6576 -1666.16 112.604 2.25484 118.06 -1780.23 ENERGY: 973 2918.1111 4225.9202 5993.6491 22.4201 -101815.2890 4458.6304 0.0000 0.0000 0.0000 -84196.5580 0.0000 -84196.5580 -84196.5580 0.0000 -1839.7559 -1710.8315 389376.0663 -1839.7559 -1710.8315 LINE MINIMIZER BRACKET: DX 0.00036585 0.000731699 DU -21.7887 35.2282 DUDX -94872.8 -24244 122084 PRESSURE: 974 -1753.68 -62.2761 16.0394 -62.2761 -1706.23 126.412 16.0394 126.412 -1806.97 GPRESSURE: 974 -1659.41 -58.359 11.446 -58.4146 -1655.48 113.361 8.56788 122.263 -1756.98 ENERGY: 974 2848.0101 4215.3736 5995.0769 20.8832 -101772.2014 4459.5694 0.0000 0.0000 0.0000 -84233.2882 0.0000 -84233.2882 -84233.2882 0.0000 -1755.6267 -1690.6213 389376.0663 -1755.6267 -1690.6213 LINE MINIMIZER BRACKET: DX 0.000122526 0.000609173 DU -1.50194 36.7302 DUDX -24244 -261.122 122084 PRESSURE: 975 -1763.65 -59.1664 15.7805 -59.1664 -1712.44 125.909 15.7805 125.909 -1814.07 GPRESSURE: 975 -1662.1 -55.0623 11.2664 -54.2317 -1656.7 113.329 8.22656 121.951 -1759.33 ENERGY: 975 2852.6135 4215.8256 5994.9182 20.9975 -101776.4948 4459.1853 0.0000 0.0000 0.0000 -84232.9548 0.0000 -84232.9548 -84232.9548 0.0000 -1763.3854 -1692.7095 389376.0663 -1763.3854 -1692.7095 LINE MINIMIZER BRACKET: DX 0.000122526 6.09173e-05 DU -1.50194 0.333443 DUDX -24244 -261.122 11731.3 PRESSURE: 976 -1754.66 -61.964 16.0238 -61.964 -1706.84 126.366 16.0238 126.366 -1807.69 GPRESSURE: 976 -1659.67 -58.0292 11.4379 -57.9975 -1655.6 113.362 8.5437 122.237 -1757.23 ENERGY: 976 2848.4465 4215.4128 5995.0609 20.8943 -101772.6317 4459.5284 0.0000 0.0000 0.0000 -84233.2890 0.0000 -84233.2890 -84233.2890 0.0000 -1756.3970 -1690.8314 389376.0663 -1756.3970 -1690.8314 LINE MINIMIZER BRACKET: DX 6.09173e-06 5.48255e-05 DU -0.000723807 0.334167 DUDX -261.122 936.046 11731.3 LINE MINIMIZER REDUCING GRADIENT FROM 104473 TO 104.473 PRESSURE: 977 -1738.48 -71.0287 19.3004 -71.0287 -1699.6 121.451 19.3004 121.451 -1806.56 GPRESSURE: 977 -1656.81 -64.8825 14.1544 -63.0518 -1660.21 111.635 8.71227 120.811 -1762.62 ENERGY: 977 2839.6459 4204.2370 5993.4822 20.7727 -101782.8881 4453.6515 0.0000 0.0000 0.0000 -84271.0988 0.0000 -84271.0988 -84271.0988 0.0000 -1748.2144 -1693.2114 389376.0663 -1748.2144 -1693.2114 PRESSURE: 978 -1726.62 -79.5905 22.3909 -79.5905 -1695.14 116.469 22.3909 116.469 -1807.62 GPRESSURE: 978 -1654.59 -71.2264 17.1713 -67.524 -1664.9 109.925 9.38402 119.224 -1767.22 ENERGY: 978 2837.8816 4196.1684 5991.9639 20.6788 -101793.2564 4448.7051 0.0000 0.0000 0.0000 -84297.8585 0.0000 -84297.8585 -84297.8585 0.0000 -1743.1267 -1695.5692 389376.0663 -1743.1267 -1695.5692 PRESSURE: 979 -1715.63 -95.06 28.0837 -95.06 -1694.58 106.277 28.0837 106.277 -1816.15 GPRESSURE: 979 -1651.54 -82.2357 24.2019 -74.5732 -1674.52 106.577 12.2749 115.648 -1774.07 ENERGY: 979 2855.3247 4189.3340 5989.1307 20.5786 -101814.1479 4441.5242 0.0000 0.0000 0.0000 -84318.2558 0.0000 -84318.2558 -84318.2558 0.0000 -1742.1209 -1700.0454 389376.0663 -1742.1209 -1700.0454 PRESSURE: 980 -1744.91 -119.283 36.9901 -119.283 -1728.17 85.1347 36.9901 85.1347 -1858.91 GPRESSURE: 980 -1648.8 -97.094 41.7689 -80.3349 -1695.38 100.422 23.8655 107.259 -1779.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 2972.9912 4212.4024 5984.4469 20.7576 -101857.3077 4438.3390 0.0000 0.0000 0.0000 -84228.3706 0.0000 -84228.3706 -84228.3706 0.0000 -1777.3302 -1707.7884 389376.0663 -1777.3302 -1707.7884 LINE MINIMIZER BRACKET: DX 0.000828998 0.001658 DU -20.3973 89.8852 DUDX -51137.1 1747.86 106766 PRESSURE: 981 -1715.96 -93.6149 27.5424 -93.6149 -1694.1 107.299 27.5424 107.299 -1814.87 GPRESSURE: 981 -1651.77 -81.236 23.4364 -73.9902 -1673.51 106.897 11.8923 116.015 -1773.48 ENERGY: 981 2852.3284 4189.4611 5989.4008 20.5832 -101812.0211 4442.0804 0.0000 0.0000 0.0000 -84318.1673 0.0000 -84318.1673 -84318.1673 0.0000 -1741.6422 -1699.5865 389376.0663 -1741.6422 -1699.5865 LINE MINIMIZER BRACKET: DX 8.28998e-05 0.001658 DU -0.0885036 89.8852 DUDX -3524.11 1747.86 106766 PRESSURE: 982 -1715.72 -94.609 27.909 -94.609 -1694.42 106.588 27.909 106.588 -1815.75 GPRESSURE: 982 -1651.61 -81.9241 23.9556 -74.3898 -1674.21 106.67 12.1472 115.756 -1773.9 ENERGY: 982 2854.3650 4189.3603 5989.2142 20.5799 -101813.4908 4441.6930 0.0000 0.0000 0.0000 -84318.2785 0.0000 -84318.2785 -84318.2785 0.0000 -1741.9624 -1699.9067 389376.0663 -1741.9624 -1699.9067 LINE MINIMIZER BRACKET: DX 5.71673e-05 2.57325e-05 DU -0.111223 0.0227193 DUDX -3524.11 111.83 1747.86 PRESSURE: 983 -1715.75 -94.5134 27.8737 -94.5134 -1694.39 106.66 27.8737 106.66 -1815.67 GPRESSURE: 983 -1651.64 -81.8591 23.9043 -74.3532 -1674.15 106.693 12.1223 115.783 -1773.87 ENERGY: 983 2854.1554 4189.3677 5989.2328 20.5802 -101813.3527 4441.7309 0.0000 0.0000 0.0000 -84318.2857 0.0000 -84318.2857 -84318.2857 0.0000 -1741.9367 -1699.8836 389376.0663 -1741.9367 -1699.8836 LINE MINIMIZER BRACKET: DX 5.14506e-05 5.71673e-06 DU -0.11847 0.00724738 DUDX -3524.11 -251.929 111.83 PRESSURE: 984 -1715.75 -94.5235 27.8772 -94.5235 -1694.39 106.654 27.8772 106.654 -1815.68 GPRESSURE: 984 -1651.63 -81.8661 23.9093 -74.3574 -1674.15 106.693 12.1247 115.782 -1773.87 ENERGY: 984 2854.1763 4189.3670 5989.2309 20.5802 -101813.3662 4441.7271 0.0000 0.0000 0.0000 -84318.2848 0.0000 -84318.2848 -84318.2848 0.0000 -1741.9388 -1699.8854 389376.0663 -1741.9388 -1699.8854 LINE MINIMIZER BRACKET: DX 5.14506e-05 5.71673e-07 DU -0.11847 0.000969748 DUDX -3524.11 -251.929 -215.584 PRESSURE: 985 -1715.75 -94.5134 27.8737 -94.5134 -1694.39 106.66 27.8737 106.66 -1815.67 GPRESSURE: 985 -1651.64 -81.8591 23.9043 -74.3532 -1674.15 106.693 12.1223 115.783 -1773.87 ENERGY: 985 2854.1554 4189.3677 5989.2328 20.5802 -101813.3527 4441.7309 0.0000 0.0000 0.0000 -84318.2857 0.0000 -84318.2857 -84318.2857 0.0000 -1741.9367 -1699.8836 389376.0663 -1741.9367 -1699.8836 LINE MINIMIZER REDUCING GRADIENT FROM 157726 TO 157.726 PRESSURE: 986 -1705.32 -73.5184 16.6947 -73.5184 -1690.8 110.266 16.6947 110.266 -1789.67 GPRESSURE: 986 -1675.87 -64.1843 11.6128 -55.4915 -1686.07 113.55 -2.61076 122.881 -1773.9 ENERGY: 986 2832.2883 4176.1047 5985.6028 19.9235 -101837.0898 4432.8223 0.0000 0.0000 0.0000 -84390.3483 0.0000 -84390.3483 -84390.3483 0.0000 -1728.5983 -1711.9453 389376.0663 -1728.5983 -1711.9453 PRESSURE: 987 -1714.69 -52.2341 0.353655 -52.2341 -1702.28 116.46 0.353655 116.46 -1778 GPRESSURE: 987 -1703.8 -44.1863 -5.34569 -33.8673 -1697.21 123.673 -21.7133 132.598 -1775.88 ENERGY: 987 2841.7412 4176.6502 5982.5954 19.5019 -101861.5453 4427.6633 0.0000 0.0000 0.0000 -84413.3933 0.0000 -84413.3933 -84413.3933 0.0000 -1731.6564 -1725.6309 389376.0663 -1731.6564 -1725.6309 PRESSURE: 988 -1791.18 -10.453 -46.1303 -10.453 -1771.62 136.957 -46.1303 136.957 -1800.63 GPRESSURE: 988 -1770.3 1.73647 -52.9016 15.2033 -1718.37 153.497 -72.1483 160.519 -1788.88 ENERGY: 988 2956.3580 4218.5655 5978.5582 19.2530 -101912.7490 4427.8228 0.0000 0.0000 0.0000 -84312.1916 0.0000 -84312.1916 -84312.1916 0.0000 -1787.8101 -1759.1835 389376.0663 -1787.8101 -1759.1835 LINE MINIMIZER BRACKET: DX 0.00061136 0.00122272 DU -23.045 101.202 DUDX -77742.4 2436.17 163245 PRESSURE: 989 -1712.9 -54.3654 2.20259 -54.3654 -1700.49 115.739 2.20259 115.739 -1778.5 GPRESSURE: 989 -1700.88 -46.2875 -3.44659 -36.1397 -1696.16 122.532 -19.6166 131.52 -1775.57 ENERGY: 989 2839.3775 4175.9738 5982.8668 19.5343 -101859.0907 4428.0173 0.0000 0.0000 0.0000 -84413.3208 0.0000 -84413.3208 -84413.3208 0.0000 -1730.6303 -1724.2018 389376.0663 -1730.6303 -1724.2018 LINE MINIMIZER BRACKET: DX 6.1136e-05 0.00122272 DU -0.072427 101.202 DUDX -5587.59 2436.17 163245 PRESSURE: 990 -1714.06 -52.9586 0.998821 -52.9586 -1701.65 116.225 0.998821 116.225 -1778.15 GPRESSURE: 990 -1702.81 -44.9039 -4.6834 -34.6409 -1696.85 123.296 -20.985 132.244 -1775.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 2840.9107 4176.4073 5982.6860 19.5126 -101860.7164 4427.7785 0.0000 0.0000 0.0000 -84413.4214 0.0000 -84413.4214 -84413.4214 0.0000 -1731.2904 -1725.1451 389376.0663 -1731.2904 -1725.1451 LINE MINIMIZER BRACKET: DX 4.05694e-05 2.05667e-05 DU -0.100545 0.0281183 DUDX -5587.59 -263.179 2436.17 PRESSURE: 991 -1714.11 -52.8787 0.928204 -52.8787 -1701.7 116.247 0.928204 116.247 -1778.13 GPRESSURE: 991 -1702.9 -44.8242 -4.75608 -34.5564 -1696.87 123.333 -21.0637 132.278 -1775.78 ENERGY: 991 2840.9921 4176.4309 5982.6769 19.5115 -101860.7883 4427.7668 0.0000 0.0000 0.0000 -84413.4101 0.0000 -84413.4101 -84413.4101 0.0000 -1731.3154 -1725.1828 389376.0663 -1731.3154 -1725.1828 LINE MINIMIZER BRACKET: DX 4.05694e-05 2.05667e-06 DU -0.100545 0.0112899 DUDX -5587.59 -263.179 6.77952 LINE MINIMIZER REDUCING GRADIENT FROM 165156 TO 165.156 PRESSURE: 992 -1699.41 -68.6131 9.2457 -68.6131 -1722.05 107.602 9.2457 107.602 -1773.25 GPRESSURE: 992 -1682.82 -63.0236 3.8401 -53.4812 -1700.05 114.45 -7.53408 120.902 -1768.46 ENERGY: 992 2834.3427 4169.3653 5979.6019 19.0744 -101900.0243 4420.6873 0.0000 0.0000 0.0000 -84476.9528 0.0000 -84476.9528 -84476.9528 0.0000 -1731.5721 -1717.1083 389376.0663 -1731.5721 -1717.1083 PRESSURE: 993 -1710.66 -79.6561 16.835 -79.6561 -1763.76 100.275 16.835 100.275 -1781.59 GPRESSURE: 993 -1670.74 -75.4884 11.5738 -66.1533 -1707.5 107.7 4.79189 111.415 -1760.01 ENERGY: 993 2877.7026 4177.4356 5977.2292 19.1414 -101939.6283 4417.1523 0.0000 0.0000 0.0000 -84470.9673 0.0000 -84470.9673 -84470.9673 0.0000 -1752.0035 -1712.7502 389376.0663 -1752.0035 -1712.7502 LINE MINIMIZER BRACKET: DX 0.000597918 0.000597918 DU -63.5427 5.98546 DUDX -165156 -47586 66669.7 PRESSURE: 994 -1700.84 -73.6869 12.4594 -73.6869 -1736.71 104.387 12.4594 104.387 -1775.08 GPRESSURE: 994 -1676.77 -68.7962 7.1312 -59.3957 -1702.64 111.381 -2.3013 116.732 -1765.09 ENERGY: 994 2846.2603 4170.9049 5978.5336 19.0447 -101916.3176 4418.8021 0.0000 0.0000 0.0000 -84482.7720 0.0000 -84482.7720 -84482.7720 0.0000 -1737.5459 -1714.8340 389376.0663 -1737.5459 -1714.8340 LINE MINIMIZER BRACKET: DX 0.000246999 0.000350919 DU -5.81926 11.8047 DUDX -47586 61.449 66669.7 LINE MINIMIZER REDUCING GRADIENT FROM 120366 TO 120.366 PRESSURE: 995 -1712.5 -71.288 10.8413 -71.288 -1748.05 105.525 10.8413 105.525 -1782.32 GPRESSURE: 995 -1687.4 -69.2344 6.39116 -58.6771 -1713.37 112.274 0.812057 115.509 -1767.25 ENERGY: 995 2840.5049 4164.6041 5977.2545 19.0746 -101934.4905 4414.7762 0.0000 0.0000 0.0000 -84518.2762 0.0000 -84518.2762 -84518.2762 0.0000 -1747.6242 -1722.6732 389376.0663 -1747.6242 -1722.6732 PRESSURE: 996 -1727.59 -68.4689 8.35801 -68.4689 -1762.58 106.733 8.35801 106.733 -1792.97 GPRESSURE: 996 -1697.79 -69.0404 5.10389 -57.3706 -1724.16 113.468 3.21481 114.549 -1770.04 ENERGY: 996 2840.3112 4160.8869 5976.0813 19.1649 -101952.8583 4411.5828 0.0000 0.0000 0.0000 -84544.8312 0.0000 -84544.8312 -84544.8312 0.0000 -1761.0453 -1730.6655 389376.0663 -1761.0453 -1730.6655 PRESSURE: 997 -1768.43 -62.1403 0.612727 -62.1403 -1800.95 109.151 0.612727 109.151 -1824.1 GPRESSURE: 997 -1718.36 -67.4152 0.719398 -53.7211 -1745.66 116.539 5.79519 113.198 -1777.18 ENERGY: 997 2856.8639 4161.2091 5974.0596 19.5301 -101989.9579 4407.5463 0.0000 0.0000 0.0000 -84570.7488 0.0000 -84570.7488 -84570.7488 0.0000 -1797.8272 -1747.0690 389376.0663 -1797.8272 -1747.0690 PRESSURE: 998 -1892.67 -46.6366 -25.0619 -46.6366 -1916.83 115.05 -25.0619 115.05 -1927.02 GPRESSURE: 998 -1759.19 -59.3496 -14.2092 -42.9763 -1790.05 126.187 3.3414 113.772 -1799.26 ENERGY: 998 2959.9688 4192.5517 5971.3148 21.0311 -102065.9895 4408.2371 0.0000 0.0000 0.0000 -84512.8861 0.0000 -84512.8861 -84512.8861 0.0000 -1912.1701 -1782.8325 389376.0663 -1912.1701 -1782.8325 LINE MINIMIZER BRACKET: DX 0.000665152 0.0013303 DU -25.9175 57.8627 DUDX -66288.8 -11794.1 99181.8 PRESSURE: 999 -1779.06 -60.6404 -1.44645 -60.6404 -1810.87 109.716 -1.44645 109.716 -1832.5 GPRESSURE: 999 -1722.81 -66.8281 -0.449846 -52.7479 -1750.36 117.352 6.04263 113.055 -1779.04 ENERGY: 999 2863.3602 4162.6130 5973.6850 19.6405 -101998.0072 4407.0741 0.0000 0.0000 0.0000 -84571.6344 0.0000 -84571.6344 -84571.6344 0.0000 -1807.4761 -1750.7367 389376.0663 -1807.4761 -1750.7367 LINE MINIMIZER BRACKET: DX 0.000141886 0.00118842 DU -0.885638 58.7483 DUDX -11794.1 -97.8012 99181.8 LINE MINIMIZER REDUCING GRADIENT FROM 130298 TO 130.298 PRESSURE: 1000 -1741.15 -65.33 13.2351 -65.33 -1794.66 107.033 13.2351 107.033 -1816.34 GPRESSURE: 1000 -1715.49 -72.7812 10.682 -59.2914 -1752.67 114.493 18.2907 108.245 -1780.37 TIMING: 1000 CPU: 168.695, 0.161971/step Wall: 168.695, 0.161971/step, 0.134976 hours remaining, 2581.132812 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: 1000 2847.5064 4151.8786 5971.1865 19.2584 -102021.5617 4401.5527 0.0000 0.0000 0.0000 -84630.1791 0.0000 -84630.1791 -84630.1791 0.0000 -1784.0474 -1749.5124 389376.0663 -1784.0474 -1749.5124 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 The last position output (seq=1000) takes 0.005 seconds, 2583.148 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.004 seconds, 2583.512 MB of memory in use PRESSURE: 1001 -1720.52 -68.0825 25.2747 -68.0825 -1791.46 104.501 25.2747 104.501 -1811.26 GPRESSURE: 1001 -1712.29 -76.4519 19.6265 -63.5915 -1754.6 111.805 28.2093 103.556 -1782.45 ENERGY: 1001 2856.7665 4150.7411 5968.9920 19.2058 -102045.5920 4398.6206 0.0000 0.0000 0.0000 -84651.2661 0.0000 -84651.2661 -84651.2661 0.0000 -1774.4127 -1749.7813 389376.0663 -1774.4127 -1749.7813 PRESSURE: 1002 -1731.31 -68.548 41.323 -68.548 -1825.12 99.7782 41.323 99.7782 -1835.08 GPRESSURE: 1002 -1718.94 -77.6337 30.9045 -66.461 -1758.3 107.212 40.9267 94.7815 -1789.64 ENERGY: 1002 2947.4760 4177.0969 5965.5860 19.7934 -102095.6865 4400.2533 0.0000 0.0000 0.0000 -84585.4808 0.0000 -84585.4808 -84585.4808 0.0000 -1797.1707 -1755.6243 389376.0663 -1797.1707 -1755.6243 LINE MINIMIZER BRACKET: DX 0.000595242 0.00119048 DU -21.087 65.7854 DUDX -66747.4 -4814.8 114296 PRESSURE: 1003 -1718.43 -68.4563 27.3449 -68.4563 -1792.37 104.017 27.3449 104.017 -1811.58 GPRESSURE: 1003 -1712.12 -76.9658 21.1353 -64.2485 -1754.93 111.298 29.8912 102.642 -1782.97 ENERGY: 1003 2861.5643 4151.6635 5968.5917 19.2274 -102050.4383 4398.3357 0.0000 0.0000 0.0000 -84651.0558 0.0000 -84651.0558 -84651.0558 0.0000 -1774.1279 -1750.0061 389376.0663 -1774.1279 -1750.0061 LINE MINIMIZER BRACKET: DX 0.000595242 0.000119048 DU -21.087 0.210321 DUDX -66747.4 -4814.8 7385.1 PRESSURE: 1004 -1719.69 -68.2396 26.0709 -68.2396 -1791.74 104.307 26.0709 104.307 -1811.32 GPRESSURE: 1004 -1712.22 -76.6613 20.2161 -63.8524 -1754.73 111.602 28.8613 103.204 -1782.63 ENERGY: 1004 2858.4088 4151.0341 5968.8440 19.2125 -102047.3666 4398.5048 0.0000 0.0000 0.0000 -84651.3623 0.0000 -84651.3623 -84651.3623 0.0000 -1774.2485 -1749.8605 389376.0663 -1774.2485 -1749.8605 LINE MINIMIZER BRACKET: DX 4.3546e-05 7.55025e-05 DU -0.0961599 0.306481 DUDX -4814.8 -345.167 7385.1 PRESSURE: 1005 -1719.54 -68.2612 26.1948 -68.2612 -1791.8 104.284 26.1948 104.284 -1811.34 GPRESSURE: 1005 -1712.2 -76.6917 20.304 -63.8924 -1754.75 111.577 28.9612 103.154 -1782.66 ENERGY: 1005 2858.7068 4151.0901 5968.8185 19.2138 -102047.6717 4398.4861 0.0000 0.0000 0.0000 -84651.3562 0.0000 -84651.3562 -84651.3562 0.0000 -1774.2246 -1749.8718 389376.0663 -1774.2246 -1749.8718 LINE MINIMIZER BRACKET: DX 4.3546e-05 7.55025e-06 DU -0.0961599 0.00608201 DUDX -4814.8 -345.167 429.056 PRESSURE: 1006 -1719.67 -68.2451 26.0883 -68.2451 -1791.75 104.304 26.0883 104.304 -1811.32 GPRESSURE: 1006 -1712.22 -76.6683 20.228 -63.8604 -1754.73 111.599 28.8752 103.197 -1782.64 ENERGY: 1006 2858.4533 4151.0424 5968.8402 19.2127 -102047.4134 4398.5020 0.0000 0.0000 0.0000 -84651.3628 0.0000 -84651.3628 -84651.3628 0.0000 -1774.2457 -1749.8630 389376.0663 -1774.2457 -1749.8630 LINE MINIMIZER BRACKET: DX 1.13239e-06 6.41786e-06 DU -0.000500924 0.00658293 DUDX -345.167 -229.076 429.056 PRESSURE: 1007 -1719.65 -68.2456 26.0996 -68.2456 -1791.75 104.301 26.0996 104.301 -1811.33 GPRESSURE: 1007 -1712.22 -76.6695 20.2363 -63.8627 -1754.73 111.596 28.8844 103.192 -1782.64 ENERGY: 1007 2858.4785 4151.0471 5968.8380 19.2128 -102047.4386 4398.5004 0.0000 0.0000 0.0000 -84651.3617 0.0000 -84651.3617 -84651.3617 0.0000 -1774.2430 -1749.8633 389376.0663 -1774.2430 -1749.8633 LINE MINIMIZER BRACKET: DX 1.13239e-06 6.41786e-07 DU -0.000500924 0.00111248 DUDX -345.167 -229.076 -163.28 PRESSURE: 1008 -1719.67 -68.2451 26.0883 -68.2451 -1791.75 104.304 26.0883 104.304 -1811.32 GPRESSURE: 1008 -1712.22 -76.6683 20.228 -63.8604 -1754.73 111.599 28.8752 103.197 -1782.64 ENERGY: 1008 2858.4533 4151.0424 5968.8402 19.2127 -102047.4134 4398.5020 0.0000 0.0000 0.0000 -84651.3628 0.0000 -84651.3628 -84651.3628 0.0000 -1774.2457 -1749.8630 389376.0663 -1774.2457 -1749.8630 LINE MINIMIZER REDUCING GRADIENT FROM 148339 TO 148.339 PRESSURE: 1009 -1742.95 -61.1162 10.73 -61.1162 -1808.58 116.544 10.73 116.544 -1806.03 GPRESSURE: 1009 -1751.04 -70.1358 0.10378 -57.8677 -1781.78 118.278 7.43287 110.605 -1799.3 ENERGY: 1009 2840.8654 4147.1841 5966.4583 19.4173 -102074.9384 4395.4184 0.0000 0.0000 0.0000 -84705.5948 0.0000 -84705.5948 -84705.5948 0.0000 -1785.8569 -1777.3766 389376.0663 -1785.8569 -1777.3766 PRESSURE: 1010 -1781.9 -52.3924 -6.77353 -52.3924 -1845.79 132.788 -6.77353 132.788 -1817.22 GPRESSURE: 1010 -1790.02 -61.5501 -21.4813 -49.7894 -1815.22 128.992 -15.496 122.207 -1819.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 2862.5278 4154.6340 5964.5019 20.5796 -102103.5753 4394.9220 0.0000 0.0000 0.0000 -84706.4100 0.0000 -84706.4100 -84706.4100 0.0000 -1814.9697 -1808.3240 389376.0663 -1814.9697 -1808.3240 PRESSURE: 1011 -1906.14 -31.2546 -48.2967 -31.2546 -1982.21 176.884 -48.2967 176.884 -1888.46 GPRESSURE: 1011 -1868.21 -38.321 -68.8236 -27.7896 -1901.98 162.646 -65.6971 158.311 -1870.62 ENERGY: 1011 3028.7808 4203.4439 5961.7632 27.9628 -102163.6932 4401.7033 0.0000 0.0000 0.0000 -84540.0392 0.0000 -84540.0392 -84540.0392 0.0000 -1925.6038 -1880.2700 389376.0663 -1925.6038 -1880.2700 LINE MINIMIZER BRACKET: DX 0.000541898 0.0010838 DU -0.815142 166.371 DUDX -51281.5 49065.1 260244 PRESSURE: 1012 -1761.04 -56.7969 1.95557 -56.7969 -1825.12 124.431 1.95557 124.431 -1809.75 GPRESSURE: 1012 -1771.08 -65.9668 -10.8577 -53.9528 -1798.13 123.308 -4.22474 116.066 -1809.37 ENERGY: 1012 2847.0315 4149.6050 5965.3990 19.8691 -102089.5283 4394.8424 0.0000 0.0000 0.0000 -84712.7813 0.0000 -84712.7813 -84712.7813 0.0000 -1798.6364 -1792.8583 389376.0663 -1798.6364 -1792.8583 LINE MINIMIZER BRACKET: DX 0.000279008 0.000262889 DU -7.18644 6.3713 DUDX -51281.5 -30.37 49065.1 LINE MINIMIZER REDUCING GRADIENT FROM 97772 TO 97.772 PRESSURE: 1013 -1770.82 -59.6184 5.42516 -59.6184 -1830.85 123.291 5.42516 123.291 -1814.85 GPRESSURE: 1013 -1767.36 -68.9208 -6.21903 -57.7552 -1804.61 118.35 1.20708 111.77 -1813.81 ENERGY: 1013 2841.6474 4143.7390 5963.3632 19.9327 -102121.4065 4391.3547 0.0000 0.0000 0.0000 -84761.3694 0.0000 -84761.3694 -84761.3694 0.0000 -1805.5080 -1795.2596 389376.0663 -1805.5080 -1795.2596 PRESSURE: 1014 -1792.29 -62.198 7.98868 -62.198 -1846.23 122.338 7.98868 122.338 -1829.98 GPRESSURE: 1014 -1765.36 -71.4542 -1.9032 -61.2039 -1810.77 113.924 6.18642 107.965 -1819.48 ENERGY: 1014 2855.8987 4144.8387 5961.5789 20.0950 -102153.8917 4389.5722 0.0000 0.0000 0.0000 -84781.9081 0.0000 -84781.9081 -84781.9081 0.0000 -1822.8336 -1798.5358 389376.0663 -1822.8336 -1798.5358 PRESSURE: 1015 -1870.25 -67.0003 9.61395 -67.0003 -1906.26 120.566 9.61395 120.566 -1891.15 GPRESSURE: 1015 -1766.32 -75.3145 5.14653 -67.2051 -1822.52 106.409 14.0113 101.611 -1835.28 ENERGY: 1015 2942.7111 4167.7886 5958.7656 20.6993 -102221.2382 4391.3267 0.0000 0.0000 0.0000 -84739.9470 0.0000 -84739.9470 -84739.9470 0.0000 -1889.2200 -1808.0382 389376.0663 -1889.2200 -1808.0382 LINE MINIMIZER BRACKET: DX 0.000639768 0.00127954 DU -20.5387 41.9611 DUDX -54009.2 -10513.2 75968.4 PRESSURE: 1016 -1799.31 -62.7752 8.44163 -62.7752 -1851.53 122.132 8.44163 122.132 -1835.25 GPRESSURE: 1016 -1765.17 -71.9796 -0.932947 -61.9731 -1812.33 112.933 7.2971 107.119 -1821.13 ENERGY: 1016 2862.3013 4146.1538 5961.1839 20.1488 -102161.9517 4389.4006 0.0000 0.0000 0.0000 -84782.7633 0.0000 -84782.7633 -84782.7633 0.0000 -1828.6945 -1799.5410 389376.0663 -1828.6945 -1799.5410 LINE MINIMIZER BRACKET: DX 0.000155309 0.00112423 DU -0.855178 42.8163 DUDX -10513.2 12.9676 75968.4 LINE MINIMIZER REDUCING GRADIENT FROM 117636 TO 117.636 PRESSURE: 1017 -1843.65 -65.1805 -8.97366 -65.1805 -1873.51 120.078 -8.97366 120.078 -1856.51 GPRESSURE: 1017 -1798.67 -69.2538 -12.7188 -62.032 -1826.29 114.667 -2.89751 108.993 -1832.25 ENERGY: 1017 2853.6403 4142.9459 5959.4446 20.6410 -102194.5609 4386.1040 0.0000 0.0000 0.0000 -84831.7851 0.0000 -84831.7851 -84831.7851 0.0000 -1857.8883 -1819.0708 389376.0663 -1857.8883 -1819.0708 PRESSURE: 1018 -1899.85 -67.4079 -27.4062 -67.4079 -1908.6 117.658 -27.4062 117.658 -1888.15 GPRESSURE: 1018 -1833.1 -65.8383 -24.8737 -61.5754 -1841.94 117.093 -13.8213 111.602 -1844.8 ENERGY: 1018 2865.8657 4147.5253 5957.9707 21.3453 -102228.0650 4384.8649 0.0000 0.0000 0.0000 -84850.4931 0.0000 -84850.4931 -84850.4931 0.0000 -1898.8658 -1839.9492 389376.0663 -1898.8658 -1839.9492 PRESSURE: 1019 -2048.11 -70.5749 -67.9487 -70.5749 -2018.13 111.728 -67.9487 111.728 -1981.41 GPRESSURE: 1019 -1904.68 -56.2389 -50.9218 -58.2921 -1877.98 123.739 -38.83 118.652 -1872.85 ENERGY: 1019 2955.1240 4179.9605 5955.7773 23.5473 -102297.6800 4389.0177 0.0000 0.0000 0.0000 -84794.2532 0.0000 -84794.2532 -84794.2532 0.0000 -2015.8860 -1885.1714 389376.0663 -2015.8860 -1885.1714 LINE MINIMIZER BRACKET: DX 0.000544413 0.00108883 DU -18.708 56.2399 DUDX -62453.2 -6181.17 110349 PRESSURE: 1020 -1912.55 -67.7834 -31.2494 -67.7834 -1917.24 117.116 -31.2494 117.116 -1895.72 GPRESSURE: 1020 -1840.13 -65.0246 -27.3861 -61.371 -1845.31 117.638 -16.1325 112.188 -1847.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 2870.8621 4149.3749 5957.7069 21.5147 -102234.9036 4384.8716 0.0000 0.0000 0.0000 -84850.5734 0.0000 -84850.5734 -84850.5734 0.0000 -1908.5027 -1844.3078 389376.0663 -1908.5027 -1844.3078 LINE MINIMIZER BRACKET: DX 0.000108883 0.000979944 DU -0.0803241 56.3203 DUDX -6181.17 5217.75 110349 PRESSURE: 1021 -1906.93 -67.6258 -29.5751 -67.6258 -1913.4 117.346 -29.5751 117.346 -1892.33 GPRESSURE: 1021 -1837.06 -65.3901 -26.2978 -61.4702 -1843.83 117.386 -15.1306 111.92 -1846.28 ENERGY: 1021 2868.5677 4148.5264 5957.8212 21.4392 -102231.9016 4384.8581 0.0000 0.0000 0.0000 -84850.6891 0.0000 -84850.6891 -84850.6891 0.0000 -1904.2215 -1842.3906 389376.0663 -1904.2215 -1842.3906 LINE MINIMIZER BRACKET: DX 6.11851e-05 4.76976e-05 DU -0.195972 0.115648 DUDX -6181.17 218.07 5217.75 PRESSURE: 1022 -1906.21 -67.6001 -29.352 -67.6001 -1912.91 117.37 -29.352 117.37 -1891.9 GPRESSURE: 1022 -1836.66 -65.4306 -26.1494 -61.4775 -1843.64 117.348 -14.994 111.88 -1846.13 ENERGY: 1022 2868.2853 4148.4218 5957.8360 21.4297 -102231.5135 4384.8575 0.0000 0.0000 0.0000 -84850.6832 0.0000 -84850.6832 -84850.6832 0.0000 -1903.6753 -1842.1414 389376.0663 -1903.6753 -1842.1414 LINE MINIMIZER BRACKET: DX 6.11851e-06 4.76976e-05 DU -0.00591968 0.115648 DUDX -422.59 218.07 5217.75 PRESSURE: 1023 -1906.86 -67.6235 -29.552 -67.6235 -1913.35 117.347 -29.552 117.347 -1892.3 GPRESSURE: 1023 -1837.02 -65.3945 -26.2823 -61.4713 -1843.82 117.381 -15.1162 111.915 -1846.27 ENERGY: 1023 2868.5393 4148.5159 5957.8227 21.4383 -102231.8668 4384.8580 0.0000 0.0000 0.0000 -84850.6927 0.0000 -84850.6927 -84850.6927 0.0000 -1904.1707 -1842.3696 389376.0663 -1904.1707 -1842.3696 LINE MINIMIZER BRACKET: DX 5.50666e-06 6.11851e-07 DU -0.0095048 0.00358512 DUDX -422.59 154.007 218.07 PRESSURE: 1024 -1906.8 -67.6204 -29.5331 -67.6204 -1913.31 117.351 -29.5331 117.351 -1892.26 GPRESSURE: 1024 -1836.98 -65.3973 -26.2701 -61.4709 -1843.8 117.379 -15.1051 111.913 -1846.26 ENERGY: 1024 2868.5138 4148.5064 5957.8240 21.4374 -102231.8337 4384.8579 0.0000 0.0000 0.0000 -84850.6941 0.0000 -84850.6941 -84850.6941 0.0000 -1904.1234 -1842.3490 389376.0663 -1904.1234 -1842.3490 LINE MINIMIZER BRACKET: DX 4.95599e-06 5.50666e-07 DU -0.0109489 0.00144412 DUDX -422.59 96.3333 154.007 LINE MINIMIZER REDUCING GRADIENT FROM 128830 TO 128.83 PRESSURE: 1025 -1880.48 -75.1176 -19.0254 -75.1176 -1895.42 112.389 -19.0254 112.389 -1879.15 GPRESSURE: 1025 -1821.35 -69.1336 -13.8587 -67.3506 -1837.97 113.512 -3.63005 109.395 -1843.44 ENERGY: 1025 2855.9765 4141.0399 5956.0301 20.3583 -102256.9112 4382.8793 0.0000 0.0000 0.0000 -84900.6271 0.0000 -84900.6271 -84900.6271 0.0000 -1885.0136 -1834.2533 389376.0663 -1885.0136 -1834.2533 PRESSURE: 1026 -1868.27 -82.683 -8.94955 -82.683 -1892.63 107.788 -8.94955 107.788 -1875.34 GPRESSURE: 1026 -1807.5 -72.6589 -1.90653 -72.9835 -1834.35 109.742 6.88821 106.9 -1839.92 ENERGY: 1026 2865.5259 4141.3341 5954.5292 19.5336 -102282.9511 4383.3877 0.0000 0.0000 0.0000 -84918.6406 0.0000 -84918.6406 -84918.6406 0.0000 -1878.7472 -1827.2558 389376.0663 -1878.7472 -1827.2558 PRESSURE: 1027 -1887.26 -97.232 9.42471 -97.232 -1930.56 99.5695 9.42471 99.5695 -1894.34 GPRESSURE: 1027 -1785.71 -78.4626 19.809 -82.6027 -1831.6 102.392 23.6206 101.44 -1828.89 ENERGY: 1027 2952.3106 4164.6899 5952.3752 18.4914 -102338.0613 4393.1469 0.0000 0.0000 0.0000 -84857.0474 0.0000 -84857.0474 -84857.0474 0.0000 -1904.0516 -1815.3993 389376.0663 -1904.0516 -1815.3993 LINE MINIMIZER BRACKET: DX 0.000511029 0.00102206 DU -18.0135 61.5932 DUDX -66677.4 -3832.35 125677 PRESSURE: 1028 -1867.53 -84.1607 -7.06513 -84.1607 -1893.87 106.921 -7.06513 106.921 -1875.75 GPRESSURE: 1028 -1804.94 -73.3006 0.341686 -74.0368 -1833.87 109.007 8.7849 106.406 -1839.17 ENERGY: 1028 2870.1151 4142.3137 5954.2636 19.3954 -102288.3010 4383.8090 0.0000 0.0000 0.0000 -84918.4042 0.0000 -84918.4042 -84918.4042 0.0000 -1879.0479 -1825.9938 389376.0663 -1879.0479 -1825.9938 LINE MINIMIZER BRACKET: DX 0.000511029 0.000102206 DU -18.0135 0.236408 DUDX -66677.4 -3832.35 8852.22 PRESSURE: 1029 -1867.97 -83.1471 -8.34211 -83.1471 -1892.99 107.512 -8.34211 107.512 -1875.44 GPRESSURE: 1029 -1806.69 -72.8624 -1.18649 -73.3166 -1834.22 109.508 7.50252 106.742 -1839.7 ENERGY: 1029 2866.8605 4141.6068 5954.4452 19.4896 -102284.6260 4383.5071 0.0000 0.0000 0.0000 -84918.7169 0.0000 -84918.7169 -84918.7169 0.0000 -1878.7976 -1826.8701 389376.0663 -1878.7976 -1826.8701 LINE MINIMIZER BRACKET: DX 3.18684e-05 7.03375e-05 DU -0.0762447 0.312653 DUDX -3832.35 117.892 8852.22 LINE MINIMIZER REDUCING GRADIENT FROM 120978 TO 120.978 PRESSURE: 1030 -1869.89 -74.2738 -19.583 -74.2738 -1878.6 115.141 -19.583 115.141 -1847.28 GPRESSURE: 1030 -1826.85 -66.6671 -15.529 -68.5433 -1849.67 112.502 -10.357 112.515 -1833.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 2850.5093 4135.7503 5952.7097 18.6409 -102306.5431 4382.2172 0.0000 0.0000 0.0000 -84966.7157 0.0000 -84966.7157 -84966.7157 0.0000 -1865.2589 -1836.7377 389376.0663 -1865.2589 -1836.7377 PRESSURE: 1031 -1885.08 -65.7732 -31.3159 -65.7732 -1874.98 121.509 -31.3159 121.509 -1830.72 GPRESSURE: 1031 -1848.57 -60.714 -30.6055 -63.9251 -1864.83 114.585 -29.3182 117.471 -1828.44 ENERGY: 1031 2852.8409 4137.9341 5951.2451 18.0170 -102329.5138 4383.3365 0.0000 0.0000 0.0000 -84986.1402 0.0000 -84986.1402 -84986.1402 0.0000 -1863.5945 -1847.2813 389376.0663 -1863.5945 -1847.2813 PRESSURE: 1032 -1956.06 -49.2057 -56.7239 -49.2057 -1898.25 129.566 -56.7239 129.566 -1830.65 GPRESSURE: 1032 -1896.99 -49.1105 -63.8629 -54.5364 -1892.92 115.519 -72.2462 124.538 -1817.33 ENERGY: 1032 2914.2395 4166.3320 5949.0647 17.5594 -102378.7512 4394.3486 0.0000 0.0000 0.0000 -84937.2069 0.0000 -84937.2069 -84937.2069 0.0000 -1894.9850 -1869.0807 389376.0663 -1894.9850 -1869.0807 LINE MINIMIZER BRACKET: DX 0.000513581 0.00102716 DU -19.4244 48.9333 DUDX -65732.5 -9735.31 106488 PRESSURE: 1033 -1889.7 -64.1131 -33.7421 -64.1131 -1875.49 122.623 -33.7421 122.623 -1828.79 GPRESSURE: 1033 -1853.09 -59.5484 -33.7405 -63.0167 -1867.79 114.892 -33.2819 118.362 -1827.44 ENERGY: 1033 2855.5597 4139.3365 5950.9833 17.9217 -102334.2253 4383.8751 0.0000 0.0000 0.0000 -84986.5490 0.0000 -84986.5490 -84986.5490 0.0000 -1864.6608 -1849.4397 389376.0663 -1864.6608 -1849.4397 LINE MINIMIZER BRACKET: DX 0.000102716 0.000924446 DU -0.408841 49.3421 DUDX -9735.31 1591.91 106488 PRESSURE: 1034 -1889.03 -64.3468 -33.3858 -64.3468 -1875.42 122.475 -33.3858 122.475 -1829.04 GPRESSURE: 1034 -1852.46 -59.7113 -33.2823 -63.1431 -1867.39 114.858 -32.7022 118.246 -1827.59 ENERGY: 1034 2855.1252 4139.1165 5951.0201 17.9347 -102333.5670 4383.7914 0.0000 0.0000 0.0000 -84986.5791 0.0000 -84986.5791 -84986.5791 0.0000 -1864.4971 -1849.1481 389376.0663 -1864.4971 -1849.1481 LINE MINIMIZER BRACKET: DX 8.80438e-05 1.46724e-05 DU -0.438985 0.0301441 DUDX -9735.31 -29.4276 1591.91 LINE MINIMIZER REDUCING GRADIENT FROM 97572.8 TO 97.5728 PRESSURE: 1035 -1867.34 -56.6176 -31.0494 -56.6176 -1847.2 118.582 -31.0494 118.582 -1821.64 GPRESSURE: 1035 -1839.14 -56.3196 -29.385 -59.3146 -1850.4 114.734 -30.189 120.468 -1816.43 ENERGY: 1035 2849.6924 4132.4042 5949.4724 17.5956 -102359.3672 4382.0997 0.0000 0.0000 0.0000 -85028.1030 0.0000 -85028.1030 -85028.1030 0.0000 -1845.3943 -1835.3238 389376.0663 -1845.3943 -1835.3238 PRESSURE: 1036 -1855.76 -49.2103 -28.6295 -49.2103 -1830.27 115.551 -28.6295 115.551 -1822.34 GPRESSURE: 1036 -1827.16 -52.7484 -25.5203 -55.4793 -1835.16 115.572 -27.7107 123.927 -1805.64 ENERGY: 1036 2860.1748 4132.1395 5948.1323 17.6141 -102386.1627 4382.0362 0.0000 0.0000 0.0000 -85046.0657 0.0000 -85046.0657 -85046.0657 0.0000 -1836.1207 -1822.6525 389376.0663 -1836.1207 -1822.6525 PRESSURE: 1037 -1862.69 -34.9389 -23.7039 -34.9389 -1828.01 112.175 -23.7039 112.175 -1846.86 GPRESSURE: 1037 -1806.39 -45.1223 -18.2616 -47.853 -1808.79 120.567 -23.2929 134.937 -1783.75 ENERGY: 1037 2926.6072 4151.5837 5946.0857 18.5236 -102442.0846 4387.3828 0.0000 0.0000 0.0000 -85011.9015 0.0000 -85011.9015 -85011.9015 0.0000 -1845.8514 -1799.6444 389376.0663 -1845.8514 -1799.6444 LINE MINIMIZER BRACKET: DX 0.000549144 0.00109829 DU -17.9628 34.1642 DUDX -53970.2 -11155 73382.8 PRESSURE: 1038 -1854.43 -47.2774 -27.94 -47.2774 -1827.66 114.899 -27.94 114.899 -1823.86 GPRESSURE: 1038 -1824.25 -51.7574 -24.4806 -54.4475 -1831.44 115.967 -27.0331 125.054 -1802.83 ENERGY: 1038 2865.5153 4133.1684 5947.8136 17.6720 -102393.4221 4382.3062 0.0000 0.0000 0.0000 -85046.9465 0.0000 -85046.9465 -85046.9465 0.0000 -1835.3172 -1819.5065 389376.0663 -1835.3172 -1819.5065 LINE MINIMIZER BRACKET: DX 0.000144946 0.000953341 DU -0.880787 35.045 DUDX -11155 51.2886 73382.8 LINE MINIMIZER REDUCING GRADIENT FROM 117364 TO 117.364 PRESSURE: 1039 -1874.43 -49.5705 -34.7965 -49.5705 -1847.77 109.144 -34.7965 109.144 -1832.41 GPRESSURE: 1039 -1843.53 -55.0483 -29.0528 -57.716 -1843.07 113.65 -31.7 125.011 -1798.31 ENERGY: 1039 2860.2723 4128.4125 5946.0120 17.9199 -102426.0549 4381.7382 0.0000 0.0000 0.0000 -85091.7001 0.0000 -85091.7001 -85091.7001 0.0000 -1851.5329 -1828.3021 389376.0663 -1851.5329 -1828.3021 PRESSURE: 1040 -1906.95 -52.5388 -42.1546 -52.5388 -1878.57 103.08 -42.1546 103.08 -1849.7 GPRESSURE: 1040 -1865.11 -58.6228 -34.3399 -61.3506 -1855.25 111.202 -37.1055 124.859 -1793.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040 2870.5984 4130.1699 5944.3870 18.3174 -102459.5875 4382.9314 0.0000 0.0000 0.0000 -85113.1834 0.0000 -85113.1834 -85113.1834 0.0000 -1878.4053 -1838.0509 389376.0663 -1878.4053 -1838.0509 PRESSURE: 1041 -2010.05 -60.4274 -58.4713 -60.4274 -1970.78 90.3325 -58.4713 90.3325 -1911.05 GPRESSURE: 1041 -1915.27 -67.075 -47.0791 -70.2885 -1880.29 106.572 -50.1044 124.347 -1785.28 ENERGY: 1041 2938.4625 4152.9751 5941.6696 19.6843 -102529.6006 4391.2100 0.0000 0.0000 0.0000 -85085.5990 0.0000 -85085.5990 -85085.5990 0.0000 -1963.9598 -1860.2816 389376.0663 -1963.9598 -1860.2816 LINE MINIMIZER BRACKET: DX 0.000479932 0.000959864 DU -21.4833 27.5844 DUDX -69139 -20632 78589.4 PRESSURE: 1042 -1924.46 -53.994 -45.4063 -53.994 -1894.5 100.441 -45.4063 100.441 -1859.74 GPRESSURE: 1042 -1875.01 -60.2418 -36.7832 -63.0264 -1860.43 110.145 -39.6051 124.737 -1792.13 ENERGY: 1042 2879.5434 4132.8248 5943.7605 18.5348 -102473.9998 4383.9804 0.0000 0.0000 0.0000 -85115.3560 0.0000 -85115.3560 -85115.3560 0.0000 -1892.9047 -1842.5218 389376.0663 -1892.9047 -1842.5218 LINE MINIMIZER BRACKET: DX 0.000200567 0.000759297 DU -2.17262 29.757 DUDX -20632 -203.996 78589.4 PRESSURE: 1043 -1931.61 -54.5564 -46.6535 -54.5564 -1901 99.4139 -46.6535 99.4139 -1863.94 GPRESSURE: 1043 -1878.8 -60.8609 -37.7309 -63.6695 -1862.4 109.73 -40.5783 124.669 -1791.5 ENERGY: 1043 2883.6456 4134.1235 5943.5315 18.6257 -102479.4740 4384.4660 0.0000 0.0000 0.0000 -85115.0816 0.0000 -85115.0816 -85115.0816 0.0000 -1898.8511 -1844.2317 389376.0663 -1898.8511 -1844.2317 LINE MINIMIZER BRACKET: DX 0.000200567 7.59297e-05 DU -2.17262 0.27434 DUDX -20632 -203.996 7561.92 PRESSURE: 1044 -1925.15 -54.0515 -45.5313 -54.0515 -1895.14 100.34 -45.5313 100.34 -1860.14 GPRESSURE: 1044 -1875.37 -60.3052 -36.8783 -63.0916 -1860.62 110.104 -39.7024 124.732 -1792.06 ENERGY: 1044 2879.9359 4132.9474 5943.7374 18.5437 -102474.5367 4384.0267 0.0000 0.0000 0.0000 -85115.3456 0.0000 -85115.3456 -85115.3456 0.0000 -1893.4781 -1842.6825 389376.0663 -1893.4781 -1842.6825 LINE MINIMIZER BRACKET: DX 0.000200567 7.59297e-06 DU -2.17262 0.0103577 DUDX -20632 -203.996 571.582 PRESSURE: 1045 -1924.53 -53.998 -45.416 -53.998 -1894.57 100.431 -45.416 100.431 -1859.79 GPRESSURE: 1045 -1875.04 -60.2464 -36.79 -63.0313 -1860.45 110.14 -39.612 124.736 -1792.12 ENERGY: 1045 2879.5824 4132.8370 5943.7582 18.5357 -102474.0549 4383.9850 0.0000 0.0000 0.0000 -85115.3566 0.0000 -85115.3566 -85115.3566 0.0000 -1892.9633 -1842.5392 389376.0663 -1892.9633 -1842.5392 LINE MINIMIZER BRACKET: DX 7.59297e-07 6.83367e-06 DU -0.000661676 0.0110194 DUDX -203.996 -126.407 571.582 PRESSURE: 1046 -1924.6 -54.0035 -45.4292 -54.0035 -1894.64 100.421 -45.4292 100.421 -1859.83 GPRESSURE: 1046 -1875.08 -60.2525 -36.8005 -63.0374 -1860.47 110.136 -39.6229 124.735 -1792.12 ENERGY: 1046 2879.6176 4132.8480 5943.7561 18.5365 -102474.1086 4383.9891 0.0000 0.0000 0.0000 -85115.3613 0.0000 -85115.3613 -85115.3613 0.0000 -1893.0202 -1842.5589 389376.0663 -1893.0202 -1842.5589 LINE MINIMIZER BRACKET: DX 6.83367e-07 6.1503e-06 DU -0.0046474 0.0156668 DUDX -126.407 -56.6146 571.582 LINE MINIMIZER REDUCING GRADIENT FROM 129323 TO 129.323 PRESSURE: 1047 -1904.81 -41.7143 -32.6744 -41.7143 -1887.06 93.3722 -32.6744 93.3722 -1849.83 GPRESSURE: 1047 -1860.24 -48.4808 -28.1408 -50.8342 -1856.19 102.506 -30.3235 116.762 -1787.42 ENERGY: 1047 2869.6984 4127.2699 5941.6187 18.2408 -102502.9042 4384.3752 0.0000 0.0000 0.0000 -85161.7014 0.0000 -85161.7014 -85161.7014 0.0000 -1880.5655 -1834.6152 389376.0663 -1880.5655 -1834.6152 PRESSURE: 1048 -1898.71 -29.5848 -20.9057 -29.5848 -1890.5 86.1888 -20.9057 86.1888 -1849.76 GPRESSURE: 1048 -1847.43 -37.5511 -19.9457 -39.5102 -1852.45 94.8224 -21.4696 108.63 -1782.99 ENERGY: 1048 2876.4106 4127.7178 5939.6739 18.0792 -102532.9331 4386.8433 0.0000 0.0000 0.0000 -85184.2083 0.0000 -85184.2083 -85184.2083 0.0000 -1879.6568 -1827.6226 389376.0663 -1879.6568 -1827.6226 PRESSURE: 1049 -1926.94 -5.58032 -0.797942 -5.58032 -1929.47 72.2974 -0.797942 72.2974 -1879.47 GPRESSURE: 1049 -1827.29 -18.33 -5.02808 -19.5634 -1845.5 79.8554 -5.2009 92.3847 -1774.79 ENERGY: 1049 2940.8657 4146.5063 5936.3691 18.1525 -102596.2489 4398.2310 0.0000 0.0000 0.0000 -85156.1243 0.0000 -85156.1243 -85156.1243 0.0000 -1911.9617 -1815.8602 389376.0663 -1911.9617 -1815.8602 LINE MINIMIZER BRACKET: DX 0.000451254 0.000902508 DU -22.5069 28.084 DUDX -76545.4 -23154.5 85671.1 PRESSURE: 1050 -1900.2 -24.4116 -16.2808 -24.4116 -1895.13 83.1817 -16.2808 83.1817 -1852.76 GPRESSURE: 1050 -1842.5 -33.1223 -16.6559 -34.9216 -1850.81 91.6032 -17.9026 105.19 -1781.17 TIMING: 1050 CPU: 176.666, 0.159421/step Wall: 176.666, 0.159421/step, 0.130637 hours remaining, 2581.515625 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: 1050 2884.4034 4129.7326 5938.9034 18.0508 -102546.0347 4388.5412 0.0000 0.0000 0.0000 -85186.4033 0.0000 -85186.4033 -85186.4033 0.0000 -1882.6942 -1824.8282 389376.0663 -1882.6942 -1824.8282 LINE MINIMIZER BRACKET: DX 0.000192521 0.000709987 DU -2.19498 30.279 DUDX -23154.5 -177.017 85671.1 PRESSURE: 1051 -1901.35 -22.4663 -14.608 -22.4663 -1897.33 82.0957 -14.608 82.0957 -1854.34 GPRESSURE: 1051 -1840.75 -31.4884 -15.4462 -33.2266 -1850.22 90.439 -16.5911 103.934 -1780.52 ENERGY: 1051 2888.1323 4130.7498 5938.6282 18.0464 -102550.9149 4389.2661 0.0000 0.0000 0.0000 -85186.0923 0.0000 -85186.0923 -85186.0923 0.0000 -1884.3358 -1823.8322 389376.0663 -1884.3358 -1823.8322 LINE MINIMIZER BRACKET: DX 0.000192521 7.09987e-05 DU -2.19498 0.310999 DUDX -23154.5 -177.017 8329.03 PRESSURE: 1052 -1900.3 -24.2239 -16.1233 -24.2239 -1895.32 83.0729 -16.1233 83.0729 -1852.9 GPRESSURE: 1052 -1842.33 -32.9656 -16.5444 -34.7589 -1850.75 91.4867 -17.7816 105.064 -1781.1 ENERGY: 1052 2884.7573 4129.8277 5938.8756 18.0502 -102546.5162 4388.6113 0.0000 0.0000 0.0000 -85186.3941 0.0000 -85186.3941 -85186.3941 0.0000 -1882.8405 -1824.7222 389376.0663 -1882.8405 -1824.7222 LINE MINIMIZER BRACKET: DX 0.000192521 7.09987e-06 DU -2.19498 0.00918986 DUDX -23154.5 -177.017 672.824 PRESSURE: 1053 -1900.21 -24.3939 -16.264 -24.3939 -1895.15 83.1701 -16.264 83.1701 -1852.78 GPRESSURE: 1053 -1842.48 -33.1075 -16.6435 -34.9062 -1850.81 91.5911 -17.8894 105.176 -1781.17 ENERGY: 1053 2884.4386 4129.7421 5938.9006 18.0507 -102546.0867 4388.5482 0.0000 0.0000 0.0000 -85186.4065 0.0000 -85186.4065 -85186.4065 0.0000 -1882.7126 -1824.8215 389376.0663 -1882.7126 -1824.8215 LINE MINIMIZER BRACKET: DX 7.09987e-07 6.38988e-06 DU -0.00322249 0.0124124 DUDX -177.017 -92.0792 672.824 LINE MINIMIZER REDUCING GRADIENT FROM 130340 TO 130.34 PRESSURE: 1054 -1907.01 -22.6009 -17.7398 -22.6009 -1890.34 83.6475 -17.7398 83.6475 -1833.28 GPRESSURE: 1054 -1865.85 -32.7222 -20.6509 -34.4531 -1861.91 89.4439 -21.9874 103.49 -1782.14 ENERGY: 1054 2872.1944 4123.6954 5936.7433 17.9584 -102573.6020 4389.6766 0.0000 0.0000 0.0000 -85233.3338 0.0000 -85233.3338 -85233.3338 0.0000 -1876.8760 -1836.6303 389376.0663 -1876.8760 -1836.6303 PRESSURE: 1055 -1925.6 -21.0214 -19.2474 -21.0214 -1898 83.3575 -19.2474 83.3575 -1823.18 GPRESSURE: 1055 -1889.81 -32.6954 -24.4439 -34.3151 -1874.88 87.0824 -25.9815 101.636 -1782.56 ENERGY: 1055 2874.4842 4122.7064 5934.8023 18.1518 -102602.2719 4392.8557 0.0000 0.0000 0.0000 -85259.2715 0.0000 -85259.2715 -85259.2715 0.0000 -1882.2619 -1849.0807 389376.0663 -1882.2619 -1849.0807 PRESSURE: 1056 -1997.66 -18.1334 -22.9957 -18.1334 -1950.29 81.5199 -22.9957 81.5199 -1831.74 GPRESSURE: 1056 -1939.12 -33.6005 -31.7345 -34.9197 -1905.84 82.6292 -33.7615 98.1156 -1782.36 ENERGY: 1056 2923.5119 4136.1037 5931.5498 19.4058 -102662.8382 4405.3275 0.0000 0.0000 0.0000 -85246.9395 0.0000 -85246.9395 -85246.9395 0.0000 -1926.5615 -1875.7757 389376.0663 -1926.5615 -1875.7757 LINE MINIMIZER BRACKET: DX 0.000441139 0.000882279 DU -25.9377 12.332 DUDX -82744.3 -34737.1 63393.9 PRESSURE: 1057 -1946.1 -19.8954 -20.4132 -19.8954 -1910.99 82.9646 -20.4132 82.9646 -1822.03 GPRESSURE: 1057 -1907.31 -32.7919 -27.0496 -34.3213 -1885.15 85.5337 -28.758 100.449 -1782.85 ENERGY: 1057 2885.0991 4125.1193 5933.5476 18.4659 -102623.4884 4396.3634 0.0000 0.0000 0.0000 -85264.8931 0.0000 -85264.8931 -85264.8931 0.0000 -1893.0409 -1858.4381 389376.0663 -1893.0409 -1858.4381 LINE MINIMIZER BRACKET: DX 0.000314565 0.000567714 DU -5.62163 17.9537 DUDX -34737.1 -128.875 63393.9 LINE MINIMIZER REDUCING GRADIENT FROM 135345 TO 135.345 PRESSURE: 1058 -1930.3 -16.2258 -20.9993 -16.2258 -1910.12 88.9769 -20.9993 88.9769 -1818.25 GPRESSURE: 1058 -1898.49 -29.0187 -25.0261 -28.8783 -1881.11 89.2553 -26.9507 106.879 -1782.62 ENERGY: 1058 2873.1917 4120.7891 5931.5531 18.5221 -102655.9436 4400.3100 0.0000 0.0000 0.0000 -85311.5775 0.0000 -85311.5775 -85311.5775 0.0000 -1886.2232 -1854.0709 389376.0663 -1886.2232 -1854.0709 PRESSURE: 1059 -1928.24 -12.6205 -21.0905 -12.6205 -1919.61 94.2279 -21.0905 94.2279 -1824.36 GPRESSURE: 1059 -1891.25 -25.595 -23.4949 -23.8113 -1876.96 92.737 -25.6409 113.039 -1782.35 ENERGY: 1059 2874.8306 4122.2187 5929.7661 18.7067 -102689.4226 4406.3878 0.0000 0.0000 0.0000 -85337.5128 0.0000 -85337.5128 -85337.5128 0.0000 -1890.7360 -1850.1864 389376.0663 -1890.7360 -1850.1864 PRESSURE: 1060 -1965.1 -5.15945 -20.5518 -5.15945 -1970.27 102.679 -20.5518 102.679 -1866.12 GPRESSURE: 1060 -1881.58 -19.8745 -21.7876 -14.9149 -1868.66 98.9354 -24.3067 124.582 -1781.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 2916.7077 4142.1349 5926.8381 19.4602 -102759.5660 4424.8655 0.0000 0.0000 0.0000 -85329.5596 0.0000 -85329.5596 -85329.5596 0.0000 -1933.8312 -1843.9702 389376.0663 -1933.8312 -1843.9702 LINE MINIMIZER BRACKET: DX 0.000423728 0.000847456 DU -25.9353 7.95317 DUDX -85640.7 -37530.9 55320.9 PRESSURE: 1061 -1936.47 -9.7209 -20.9921 -9.7209 -1934.73 97.924 -20.9921 97.924 -1836.38 GPRESSURE: 1061 -1886.63 -23.1325 -22.6545 -20.0572 -1873.58 95.3531 -24.9736 117.785 -1782.14 ENERGY: 1061 2885.5307 4127.4688 5928.4900 18.9465 -102716.9644 4412.7645 0.0000 0.0000 0.0000 -85343.7639 0.0000 -85343.7639 -85343.7639 0.0000 -1902.5249 -1847.4496 389376.0663 -1902.5249 -1847.4496 LINE MINIMIZER BRACKET: DX 0.000338968 0.000508488 DU -6.25109 14.2043 DUDX -37530.9 30.1027 55320.9 LINE MINIMIZER REDUCING GRADIENT FROM 120653 TO 120.653 PRESSURE: 1062 -1946.15 -16.5188 -18.3189 -16.5188 -1956.79 98.0012 -18.3189 98.0012 -1837.95 GPRESSURE: 1062 -1898.12 -27.6954 -18.0284 -24.5098 -1887.5 94.5489 -18.8153 116.442 -1780.44 ENERGY: 1062 2877.4436 4123.3556 5926.7506 18.5550 -102752.1345 4419.5597 0.0000 0.0000 0.0000 -85386.4700 0.0000 -85386.4700 -85386.4700 0.0000 -1913.6330 -1855.3550 389376.0663 -1913.6330 -1855.3550 PRESSURE: 1063 -1967.56 -22.8095 -15.3581 -22.8095 -1989.61 98.3614 -15.3581 98.3614 -1848.64 GPRESSURE: 1063 -1911.15 -32.4104 -13.0202 -29.0948 -1902.67 93.8088 -12.2574 115.161 -1779.11 ENERGY: 1063 2883.9285 4124.2650 5925.1824 18.2898 -102788.2853 4428.0574 0.0000 0.0000 0.0000 -85408.5623 0.0000 -85408.5623 -85408.5623 0.0000 -1935.2715 -1864.3079 389376.0663 -1935.2715 -1864.3079 PRESSURE: 1064 -2044.34 -34.7328 -9.55544 -34.7328 -2088.19 100.895 -9.55544 100.895 -1897.49 GPRESSURE: 1064 -1941.31 -42.8267 -2.48813 -39.2306 -1937 92.6256 1.43549 113.006 -1776.91 ENERGY: 1064 2942.4437 4141.7280 5922.5704 18.1225 -102863.3277 4450.2571 0.0000 0.0000 0.0000 -85388.2059 0.0000 -85388.2059 -85388.2059 0.0000 -2010.0057 -1885.0751 389376.0663 -2010.0057 -1885.0751 LINE MINIMIZER BRACKET: DX 0.000438818 0.000877636 DU -22.0923 20.3564 DUDX -74099.5 -26331.9 73987.5 PRESSURE: 1065 -1983.65 -26.0527 -13.8751 -26.0527 -2011.68 98.7771 -13.8751 98.7771 -1857.97 GPRESSURE: 1065 -1918.7 -35.0606 -10.3706 -31.6718 -1911.43 93.4726 -8.78109 114.548 -1778.43 ENERGY: 1065 2893.4498 4126.8485 5924.4195 18.1988 -102807.9364 4433.2734 0.0000 0.0000 0.0000 -85411.7464 0.0000 -85411.7464 -85411.7464 0.0000 -1951.1016 -1869.5206 389376.0663 -1951.1016 -1869.5206 LINE MINIMIZER BRACKET: DX 0.000233308 0.000644328 DU -3.18408 23.5404 DUDX -26331.9 -330.341 73987.5 PRESSURE: 1066 -1988.62 -26.9461 -13.4211 -26.9461 -2018.27 98.9148 -13.4211 98.9148 -1861.05 GPRESSURE: 1066 -1920.81 -35.817 -9.58381 -32.4084 -1913.88 93.3726 -7.7617 114.374 -1778.29 ENERGY: 1066 2896.8363 4127.8227 5924.2175 18.1797 -102813.3943 4434.8002 0.0000 0.0000 0.0000 -85411.5378 0.0000 -85411.5378 -85411.5378 0.0000 -1955.9813 -1870.9930 389376.0663 -1955.9813 -1870.9930 LINE MINIMIZER BRACKET: DX 0.000233308 6.44328e-05 DU -3.18408 0.208579 DUDX -26331.9 -330.341 6931.67 PRESSURE: 1067 -1984.13 -26.1383 -13.8268 -26.1383 -2012.33 98.7983 -13.8268 98.7983 -1858.29 GPRESSURE: 1067 -1918.9 -35.1318 -10.2895 -31.7415 -1911.68 93.4706 -8.67665 114.537 -1778.43 ENERGY: 1067 2893.7736 4126.9409 5924.3991 18.1968 -102808.4813 4433.4244 0.0000 0.0000 0.0000 -85411.7466 0.0000 -85411.7466 -85411.7466 0.0000 -1951.5794 -1869.6667 389376.0663 -1951.5794 -1869.6667 LINE MINIMIZER BRACKET: DX 6.44328e-06 5.79895e-05 DU -0.000205804 0.208785 DUDX -330.341 394.468 6931.67 LINE MINIMIZER REDUCING GRADIENT FROM 138221 TO 138.221 PRESSURE: 1068 -1972.31 -18.3664 -10.8283 -18.3664 -1999.76 106.137 -10.8283 106.137 -1852.97 GPRESSURE: 1068 -1913.39 -26.1655 -6.70353 -23.0317 -1906.58 98.7559 -4.39787 116.998 -1779.44 ENERGY: 1068 2884.9417 4119.2813 5922.6946 17.6194 -102842.3079 4441.4916 0.0000 0.0000 0.0000 -85456.2794 0.0000 -85456.2794 -85456.2794 0.0000 -1941.6835 -1866.4708 389376.0663 -1941.6835 -1866.4708 PRESSURE: 1069 -1973.2 -9.95965 -8.9808 -9.95965 -1998.89 113.907 -8.9808 113.907 -1858.51 GPRESSURE: 1069 -1909.93 -17.3177 -3.67832 -14.4673 -1902.24 104.037 -0.623887 119.42 -1781.31 ENERGY: 1069 2890.2284 4117.9534 5921.2056 17.2702 -102877.2884 4451.4343 0.0000 0.0000 0.0000 -85479.1965 0.0000 -85479.1965 -85479.1965 0.0000 -1943.5312 -1864.4923 389376.0663 -1943.5312 -1864.4923 PRESSURE: 1070 -2011.34 7.5422 -8.73866 7.5422 -2031.56 131.021 -8.73866 131.021 -1902.58 GPRESSURE: 1070 -1907.89 -0.59562 0.509214 1.56586 -1894.91 114.247 5.22915 123.799 -1787.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 2945.3295 4134.5388 5918.8430 17.3192 -102950.1104 4477.2062 0.0000 0.0000 0.0000 -85456.8737 0.0000 -85456.8737 -85456.8737 0.0000 -1981.8287 -1863.3847 389376.0663 -1981.8287 -1863.3847 LINE MINIMIZER BRACKET: DX 0.000399585 0.000799171 DU -22.9171 22.3228 DUDX -84570.6 -29407.9 86503.7 PRESSURE: 1071 -1978.32 -5.48661 -8.47911 -5.48661 -2002.93 118.04 -8.47911 118.04 -1865.63 GPRESSURE: 1071 -1908.74 -12.8673 -2.35475 -10.1663 -1900.24 106.67 1.11358 120.57 -1782.62 ENERGY: 1071 2898.5794 4119.7546 5920.5230 17.1845 -102895.6047 4457.2789 0.0000 0.0000 0.0000 -85482.2842 0.0000 -85482.2842 -85482.2842 0.0000 -1948.9622 -1863.8678 389376.0663 -1948.9622 -1863.8678 LINE MINIMIZER BRACKET: DX 0.000204934 0.000594237 DU -3.08768 25.4105 DUDX -29407.9 -434.505 86503.7 PRESSURE: 1072 -1980.44 -4.18092 -8.43031 -4.18092 -2004.62 119.243 -8.43031 119.243 -1868.19 GPRESSURE: 1072 -1908.5 -11.5942 -2.04034 -8.93949 -1899.64 107.404 1.54489 120.875 -1782.99 ENERGY: 1072 2901.7319 4120.5930 5920.3351 17.1719 -102900.9407 4459.0702 0.0000 0.0000 0.0000 -85482.0386 0.0000 -85482.0386 -85482.0386 0.0000 -1951.0830 -1863.7116 389376.0663 -1951.0830 -1863.7116 LINE MINIMIZER BRACKET: DX 0.000204934 5.94237e-05 DU -3.08768 0.245579 DUDX -29407.9 -434.505 8058.56 PRESSURE: 1073 -1978.54 -5.35553 -8.4671 -5.35553 -2003.08 118.158 -8.4671 118.158 -1865.88 GPRESSURE: 1073 -1908.73 -12.7393 -2.31688 -10.0417 -1900.18 106.743 1.16289 120.599 -1782.66 ENERGY: 1073 2898.8798 4119.8320 5920.5040 17.1830 -102896.1399 4457.4561 0.0000 0.0000 0.0000 -85482.2850 0.0000 -85482.2850 -85482.2850 0.0000 -1949.1655 -1863.8540 389376.0663 -1949.1655 -1863.8540 LINE MINIMIZER BRACKET: DX 5.94237e-06 5.34813e-05 DU -0.00079257 0.246372 DUDX -434.505 412.755 8058.56 LINE MINIMIZER REDUCING GRADIENT FROM 123216 TO 123.216 PRESSURE: 1074 -1953.89 -12.2851 -1.96264 -12.2851 -1982.9 119.215 -1.96264 119.215 -1834.95 GPRESSURE: 1074 -1900.89 -17.0609 0.790089 -14.8004 -1906.16 108.067 3.84412 120.274 -1772.34 ENERGY: 1074 2885.6830 4114.1188 5918.9478 17.1346 -102925.8459 4466.0555 0.0000 0.0000 0.0000 -85523.9061 0.0000 -85523.9061 -85523.9061 0.0000 -1923.9144 -1859.7956 389376.0663 -1923.9144 -1859.7956 PRESSURE: 1075 -1940.73 -18.5064 4.13255 -18.5064 -1973.42 120.077 4.13255 120.077 -1812.93 GPRESSURE: 1075 -1894.46 -20.9144 3.99137 -19.074 -1912.76 109.726 6.5424 120.18 -1762.01 ENERGY: 1075 2884.2015 4114.5340 5917.5968 17.3544 -102956.4063 4476.3834 0.0000 0.0000 0.0000 -85546.3362 0.0000 -85546.3362 -85546.3362 0.0000 -1909.0277 -1856.4115 389376.0663 -1909.0277 -1856.4115 PRESSURE: 1076 -1947.27 -28.5221 14.6515 -28.5221 -1987.14 121.828 14.6515 121.828 -1795.82 GPRESSURE: 1076 -1884.93 -26.9094 10.0327 -25.9956 -1927.92 114.264 11.2683 120.884 -1741.23 ENERGY: 1076 2914.4855 4133.9380 5915.4979 18.5630 -103020.1642 4502.5690 0.0000 0.0000 0.0000 -85535.1107 0.0000 -85535.1107 -85535.1107 0.0000 -1910.0803 -1851.3608 389376.0663 -1910.0803 -1851.3608 LINE MINIMIZER BRACKET: DX 0.000416831 0.000833663 DU -22.4301 11.2255 DUDX -76762.8 -31330.6 57528.7 PRESSURE: 1077 -1937.89 -22.3818 8.06135 -22.3818 -1973.28 120.66 8.06135 120.66 -1802.95 GPRESSURE: 1077 -1890.44 -23.2762 6.17903 -21.7413 -1917.81 111.136 8.31961 120.3 -1754.88 ENERGY: 1077 2889.8530 4118.4967 5916.7724 17.6627 -102978.2648 4484.6758 0.0000 0.0000 0.0000 -85550.8042 0.0000 -85550.8042 -85550.8042 0.0000 -1904.7082 -1854.3759 389376.0663 -1904.7082 -1854.3759 LINE MINIMIZER BRACKET: DX 0.000291535 0.000542128 DU -4.46801 15.6935 DUDX -31330.6 -30.2599 57528.7 LINE MINIMIZER REDUCING GRADIENT FROM 92717.7 TO 92.7177 PRESSURE: 1078 -1907.87 -22.7383 6.4909 -22.7383 -1953.93 125.79 6.4909 125.79 -1780.39 GPRESSURE: 1078 -1881.04 -23.1765 1.24621 -20.5586 -1917.42 118.608 0.765579 126.865 -1747.33 ENERGY: 1078 2878.8924 4115.0147 5915.4063 17.7947 -103006.3638 4493.1626 0.0000 0.0000 0.0000 -85586.0930 0.0000 -85586.0930 -85586.0930 0.0000 -1880.7312 -1848.5946 389376.0663 -1880.7312 -1848.5946 PRESSURE: 1079 -1886.24 -22.6322 4.35878 -22.6322 -1942.23 130.709 4.35878 130.709 -1765.02 GPRESSURE: 1079 -1872.41 -23.2047 -4.04852 -19.5704 -1917.27 126.125 -7.14997 133.354 -1740.49 ENERGY: 1079 2878.5080 4115.7689 5914.1741 18.0151 -103035.0120 4502.9446 0.0000 0.0000 0.0000 -85605.6012 0.0000 -85605.6012 -85605.6012 0.0000 -1864.4970 -1843.3927 389376.0663 -1864.4970 -1843.3927 PRESSURE: 1080 -1868.16 -20.6878 -0.953964 -20.6878 -1941.81 140.289 -0.953964 140.289 -1756.73 GPRESSURE: 1080 -1857.76 -23.4196 -15.2709 -17.9358 -1917.58 141.304 -23.7478 146.076 -1729.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080 2909.0588 4129.7857 5912.1261 18.7147 -103094.3609 4526.5190 0.0000 0.0000 0.0000 -85598.1566 0.0000 -85598.1566 -85598.1566 0.0000 -1855.5676 -1835.0352 389376.0663 -1855.5676 -1835.0352 LINE MINIMIZER BRACKET: DX 0.000466545 0.00093309 DU -19.5082 7.44459 DUDX -58793.7 -25241.2 41450.7 PRESSURE: 1081 -1875.41 -22.1587 2.49419 -22.1587 -1938.45 134.314 2.49419 134.314 -1758.47 GPRESSURE: 1081 -1866.41 -23.2502 -8.20076 -18.886 -1917.31 131.82 -13.3234 138.171 -1736.07 ENERGY: 1081 2885.2107 4119.1417 5913.3298 18.2408 -103057.2648 4511.2612 0.0000 0.0000 0.0000 -85610.0805 0.0000 -85610.0805 -85610.0805 0.0000 -1857.4420 -1839.9306 389376.0663 -1857.4420 -1839.9306 LINE MINIMIZER BRACKET: DX 0.000354494 0.000578596 DU -4.47929 11.9239 DUDX -25241.2 106.814 41450.7 PRESSURE: 1082 -1876.27 -22.2343 2.67294 -22.2343 -1938.61 133.967 2.67294 133.967 -1758.9 GPRESSURE: 1082 -1866.99 -23.2581 -7.79739 -18.9655 -1917.28 131.261 -12.7166 137.704 -1736.46 ENERGY: 1082 2884.2698 4118.6964 5913.4106 18.2160 -103055.0063 4510.3947 0.0000 0.0000 0.0000 -85610.0188 0.0000 -85610.0188 -85610.0188 0.0000 -1857.9283 -1840.2432 389376.0663 -1857.9283 -1840.2432 LINE MINIMIZER BRACKET: DX 3.54494e-05 0.000578596 DU -0.0616957 11.9239 DUDX -2424.64 106.814 41450.7 PRESSURE: 1083 -1875.48 -22.1618 2.51273 -22.1618 -1938.46 134.282 2.51273 134.282 -1758.51 GPRESSURE: 1083 -1866.46 -23.2457 -8.16006 -18.89 -1917.3 131.766 -13.2622 138.127 -1736.11 ENERGY: 1083 2885.1140 4119.0961 5913.3378 18.2383 -103057.0318 4511.1742 0.0000 0.0000 0.0000 -85610.0714 0.0000 -85610.0714 -85610.0714 0.0000 -1857.4816 -1839.9548 389376.0663 -1857.4816 -1839.9548 LINE MINIMIZER BRACKET: DX 3.54494e-06 0.000578596 DU -0.00909329 11.9239 DUDX -146.45 106.814 41450.7 PRESSURE: 1084 -1875.41 -22.1597 2.49692 -22.1597 -1938.45 134.307 2.49692 134.307 -1758.47 GPRESSURE: 1084 -1866.42 -23.2504 -8.19595 -18.8872 -1917.31 131.811 -13.3166 138.163 -1736.07 ENERGY: 1084 2885.2010 4119.1372 5913.3306 18.2406 -103057.2405 4511.2525 0.0000 0.0000 0.0000 -85610.0787 0.0000 -85610.0787 -85610.0787 0.0000 -1857.4450 -1839.9322 389376.0663 -1857.4450 -1839.9322 LINE MINIMIZER BRACKET: DX 3.54494e-07 0.000578596 DU -0.00179894 11.9239 DUDX 81.4455 106.814 41450.7 PRESSURE: 1085 -1875.41 -22.1587 2.49419 -22.1587 -1938.45 134.314 2.49419 134.314 -1758.47 GPRESSURE: 1085 -1866.41 -23.2502 -8.20077 -18.886 -1917.31 131.82 -13.3234 138.171 -1736.07 ENERGY: 1085 2885.2107 4119.1417 5913.3298 18.2408 -103057.2648 4511.2612 0.0000 0.0000 0.0000 -85610.0805 0.0000 -85610.0805 -85610.0805 0.0000 -1857.4420 -1839.9306 389376.0663 -1857.4420 -1839.9306 LINE MINIMIZER REDUCING GRADIENT FROM 111241 TO 111.241 PRESSURE: 1086 -1865.02 -13.347 3.50094 -13.347 -1923.29 139.501 3.50094 139.501 -1749.26 GPRESSURE: 1086 -1861.09 -15.5656 -7.10448 -10.2171 -1907.94 134.335 -13.2673 139.307 -1728.07 ENERGY: 1086 2880.0549 4116.8482 5911.6255 17.8567 -103094.3259 4520.7011 0.0000 0.0000 0.0000 -85647.2395 0.0000 -85647.2395 -85647.2395 0.0000 -1845.8553 -1832.3667 389376.0663 -1845.8553 -1832.3667 PRESSURE: 1087 -1864.13 -4.46016 4.28513 -4.46016 -1916.93 144.695 4.28513 144.695 -1748.28 GPRESSURE: 1087 -1857.4 -7.97524 -6.22486 -1.63509 -1899.03 136.79 -13.4694 140.248 -1720.61 ENERGY: 1087 2887.0984 4119.0650 5910.0975 17.5279 -103132.0125 4531.5803 0.0000 0.0000 0.0000 -85666.6435 0.0000 -85666.6435 -85666.6435 0.0000 -1843.1118 -1825.6785 389376.0663 -1843.1118 -1825.6785 PRESSURE: 1088 -1891.38 13.104 5.73505 13.104 -1930.45 155.757 5.73505 155.757 -1770.76 GPRESSURE: 1088 -1855.05 6.65074 -4.88718 15.015 -1882.41 142.02 -14.4447 142.08 -1707.15 ENERGY: 1088 2938.9677 4137.1074 5907.5831 17.0387 -103209.3527 4557.8447 0.0000 0.0000 0.0000 -85650.8111 0.0000 -85650.8111 -85650.8111 0.0000 -1864.2000 -1814.8680 389376.0663 -1864.2000 -1814.8680 LINE MINIMIZER BRACKET: DX 0.000411667 0.000823334 DU -19.4039 15.8324 DUDX -68692.5 -25318.1 64315.7 PRESSURE: 1089 -1867.85 0.485793 4.76694 0.485793 -1917.33 147.668 4.76694 147.668 -1751.44 GPRESSURE: 1089 -1855.99 -3.82015 -5.71808 3.08319 -1894.26 138.163 -13.6017 140.703 -1716.66 ENERGY: 1089 2896.6456 4122.3436 5909.3091 17.3660 -103153.7620 4538.4216 0.0000 0.0000 0.0000 -85669.6761 0.0000 -85669.6761 -85669.6761 0.0000 -1845.5412 -1822.3059 389376.0663 -1845.5412 -1822.3059 LINE MINIMIZER BRACKET: DX 0.000233966 0.000589368 DU -3.03269 18.8651 DUDX -25318.1 -256.19 64315.7 PRESSURE: 1090 -1869.27 1.75371 4.86468 1.75371 -1917.86 148.448 4.86468 148.448 -1752.63 GPRESSURE: 1090 -1855.71 -2.75706 -5.62053 4.28681 -1893.06 138.531 -13.6637 140.834 -1715.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 2899.6932 4123.4007 5909.1197 17.3281 -103159.2561 4540.2216 0.0000 0.0000 0.0000 -85669.4928 0.0000 -85669.4928 -85669.4928 0.0000 -1846.5863 -1821.4818 389376.0663 -1846.5863 -1821.4818 LINE MINIMIZER BRACKET: DX 0.000233966 5.89368e-05 DU -3.03269 0.183315 DUDX -25318.1 -256.19 6105.82 PRESSURE: 1091 -1867.98 0.618898 4.77177 0.618898 -1917.37 147.734 4.77177 147.734 -1751.56 GPRESSURE: 1091 -1855.96 -3.70675 -5.71349 3.2107 -1894.14 138.188 -13.613 140.703 -1716.56 ENERGY: 1091 2896.9386 4122.4451 5909.2899 17.3622 -103154.3087 4538.6002 0.0000 0.0000 0.0000 -85669.6726 0.0000 -85669.6726 -85669.6726 0.0000 -1845.6354 -1822.2203 389376.0663 -1845.6354 -1822.2203 LINE MINIMIZER BRACKET: DX 0.000233966 5.89368e-06 DU -3.03269 0.00356288 DUDX -25318.1 -256.19 379.163 PRESSURE: 1092 -1867.87 0.504809 4.7689 0.504809 -1917.34 147.679 4.7689 147.679 -1751.45 GPRESSURE: 1092 -1855.99 -3.80419 -5.71607 3.10146 -1894.24 138.168 -13.6022 140.704 -1716.64 ENERGY: 1092 2896.6890 4122.3587 5909.3062 17.3655 -103153.8420 4538.4481 0.0000 0.0000 0.0000 -85669.6745 0.0000 -85669.6745 -85669.6745 0.0000 -1845.5538 -1822.2918 389376.0663 -1845.5538 -1822.2918 LINE MINIMIZER BRACKET: DX 0.000233966 8.77121e-07 DU -3.03269 0.00167127 DUDX -25318.1 -256.19 -161.672 PRESSURE: 1093 -1867.85 0.485793 4.76694 0.485793 -1917.33 147.668 4.76694 147.668 -1751.44 GPRESSURE: 1093 -1855.99 -3.82015 -5.71808 3.08319 -1894.26 138.163 -13.6017 140.703 -1716.66 ENERGY: 1093 2896.6456 4122.3436 5909.3091 17.3660 -103153.7620 4538.4216 0.0000 0.0000 0.0000 -85669.6761 0.0000 -85669.6761 -85669.6761 0.0000 -1845.5412 -1822.3059 389376.0663 -1845.5412 -1822.3059 LINE MINIMIZER REDUCING GRADIENT FROM 120882 TO 120.882 PRESSURE: 1094 -1861.83 -7.60422 5.91862 -7.60422 -1918.09 148.676 5.91862 148.676 -1751.91 GPRESSURE: 1094 -1849.43 -11.9496 -3.28766 -4.30296 -1898.98 136.752 -9.6412 137.534 -1717.22 ENERGY: 1094 2891.7067 4119.3912 5907.6201 16.8576 -103192.3530 4548.1077 0.0000 0.0000 0.0000 -85708.6698 0.0000 -85708.6698 -85708.6698 0.0000 -1843.9448 -1821.8770 389376.0663 -1843.9448 -1821.8770 PRESSURE: 1095 -1865.27 -15.7356 7.46646 -15.7356 -1929.16 150.785 7.46646 150.785 -1761.6 GPRESSURE: 1095 -1843.58 -20.1697 -0.732385 -11.8485 -1904.85 136.362 -5.57084 135.302 -1718.54 ENERGY: 1095 2897.8775 4120.7208 5906.2109 16.4808 -103231.8026 4559.3485 0.0000 0.0000 0.0000 -85731.1641 0.0000 -85731.1641 -85731.1641 0.0000 -1852.0075 -1822.3229 389376.0663 -1852.0075 -1822.3229 PRESSURE: 1096 -1900.8 -31.9564 11.5444 -31.9564 -1981.28 158.522 11.5444 158.522 -1807.32 GPRESSURE: 1096 -1833.81 -36.7639 4.45562 -27.2094 -1919.14 138.819 2.56395 133.8 -1722.45 ENERGY: 1096 2944.5013 4136.2898 5904.1898 16.1350 -103312.7383 4586.7397 0.0000 0.0000 0.0000 -85724.8828 0.0000 -85724.8828 -85724.8828 0.0000 -1896.4659 -1825.1327 389376.0663 -1896.4659 -1825.1327 LINE MINIMIZER BRACKET: DX 0.000391457 0.000782914 DU -22.4943 6.28137 DUDX -78761.7 -35943.5 52336.2 PRESSURE: 1097 -1875.25 -22.3598 8.9575 -22.3598 -1945.72 153.338 8.9575 153.338 -1776.04 GPRESSURE: 1097 -1839.38 -26.9231 1.36321 -18.0712 -1910.36 136.804 -2.2557 134.17 -1719.92 ENERGY: 1097 2911.3314 4125.0008 5905.2607 16.2727 -103264.6018 4569.7339 0.0000 0.0000 0.0000 -85737.0023 0.0000 -85737.0023 -85737.0023 0.0000 -1865.6681 -1823.2197 389376.0663 -1865.6681 -1823.2197 LINE MINIMIZER BRACKET: DX 0.000320024 0.000462891 DU -5.83816 12.1195 DUDX -35943.5 -325.608 52336.2 PRESSURE: 1098 -1877.2 -23.345 9.17306 -23.345 -1948.64 153.795 9.17306 153.795 -1778.58 GPRESSURE: 1098 -1838.79 -27.9264 1.65046 -19.0032 -1911.18 136.951 -1.79414 134.085 -1720.11 ENERGY: 1098 2913.9129 4125.8582 5905.1378 16.2502 -103269.3573 4571.3275 0.0000 0.0000 0.0000 -85736.8708 0.0000 -85736.8708 -85736.8708 0.0000 -1868.1402 -1823.3575 389376.0663 -1868.1402 -1823.3575 LINE MINIMIZER BRACKET: DX 0.000320024 4.62891e-05 DU -5.83816 0.131498 DUDX -35943.5 -325.608 4877.04 PRESSURE: 1099 -1875.45 -22.4585 8.97537 -22.4585 -1946 153.383 8.97537 153.383 -1776.28 GPRESSURE: 1099 -1839.33 -27.0234 1.389 -18.1651 -1910.44 136.819 -2.21374 134.162 -1719.93 ENERGY: 1099 2911.5823 4125.0838 5905.2482 16.2703 -103265.0773 4569.8922 0.0000 0.0000 0.0000 -85737.0004 0.0000 -85737.0004 -85737.0004 0.0000 -1865.9099 -1823.2335 389376.0663 -1865.9099 -1823.2335 LINE MINIMIZER BRACKET: DX 0.000320024 4.62891e-06 DU -5.83816 0.00185459 DUDX -35943.5 -325.608 194.105 PRESSURE: 1100 -1875.29 -22.3806 8.96401 -22.3806 -1945.78 153.351 8.96401 153.351 -1776.09 GPRESSURE: 1100 -1839.37 -26.9441 1.37144 -18.0909 -1910.37 136.81 -2.24361 134.171 -1719.92 TIMING: 1100 CPU: 184.463, 0.155924/step Wall: 184.463, 0.155924/step, 0.125605 hours remaining, 2581.878906 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: 1100 2911.3875 4125.0194 5905.2579 16.2722 -103264.7060 4569.7694 0.0000 0.0000 0.0000 -85736.9997 0.0000 -85736.9997 -85736.9997 0.0000 -1865.7198 -1823.2203 389376.0663 -1865.7198 -1823.2203 LINE MINIMIZER BRACKET: DX 0.000320024 1.03765e-06 DU -5.83816 0.00254153 DUDX -35943.5 -325.608 -209.147 PRESSURE: 1101 -1875.25 -22.3598 8.9575 -22.3598 -1945.72 153.338 8.9575 153.338 -1776.04 GPRESSURE: 1101 -1839.38 -26.9231 1.36321 -18.0712 -1910.36 136.804 -2.2557 134.17 -1719.92 ENERGY: 1101 2911.3314 4125.0008 5905.2607 16.2727 -103264.6017 4569.7339 0.0000 0.0000 0.0000 -85737.0023 0.0000 -85737.0023 -85737.0023 0.0000 -1865.6681 -1823.2197 389376.0663 -1865.6681 -1823.2197 LINE MINIMIZER REDUCING GRADIENT FROM 119588 TO 119.588 PRESSURE: 1102 -1863.97 -15.514 14.3978 -15.514 -1924.38 148.641 14.3978 148.641 -1759.22 GPRESSURE: 1102 -1837.29 -20.8627 5.58923 -11.5452 -1899.82 138.045 3.49485 133.763 -1716.13 ENERGY: 1102 2900.8619 4119.5602 5904.0138 16.1087 -103296.9024 4580.7881 0.0000 0.0000 0.0000 -85775.5697 0.0000 -85775.5697 -85775.5697 0.0000 -1849.1927 -1817.7490 389376.0663 -1849.1927 -1817.7490 PRESSURE: 1103 -1862.39 -8.40618 19.2748 -8.40618 -1912.61 143.888 19.2748 143.888 -1751.1 GPRESSURE: 1103 -1835.99 -14.8828 9.29749 -5.24723 -1889.64 139.224 8.60382 133.168 -1712.79 ENERGY: 1103 2899.5328 4118.5917 5903.0160 16.1759 -103330.0684 4593.5623 0.0000 0.0000 0.0000 -85799.1896 0.0000 -85799.1896 -85799.1896 0.0000 -1842.0316 -1812.8078 389376.0663 -1842.0316 -1812.8078 PRESSURE: 1104 -1888.23 6.78533 27.3084 6.78533 -1917.05 134.172 27.3084 134.172 -1759.83 GPRESSURE: 1104 -1835.41 -3.28332 15.3277 6.70934 -1869.59 141.189 17.145 131.266 -1706.81 ENERGY: 1104 2923.7011 4129.9777 5901.7139 16.9610 -103398.4795 4624.3713 0.0000 0.0000 0.0000 -85801.7544 0.0000 -85801.7544 -85801.7544 0.0000 -1855.0363 -1803.9377 389376.0663 -1855.0363 -1803.9377 PRESSURE: 1105 -2055.85 39.728 36.1118 39.728 -2036.6 116.367 36.1118 116.367 -1873.62 GPRESSURE: 1105 -1840.5 15.9924 23.6692 26.3728 -1829.25 144.179 30.1207 125.615 -1695.29 ENERGY: 1105 3080.8013 4204.5675 5901.4347 20.7596 -103543.2212 4709.0005 0.0000 0.0000 0.0000 -85626.6576 0.0000 -85626.6576 -85626.6576 0.0000 -1988.6879 -1788.3487 389376.0663 -1988.6879 -1788.3487 LINE MINIMIZER BRACKET: DX 0.000775341 0.00155068 DU -2.56476 175.097 DUDX -41494 35151.4 192968 PRESSURE: 1106 -1871.59 -0.307203 23.9225 -0.307203 -1910.41 138.686 23.9225 138.686 -1751.76 GPRESSURE: 1106 -1835.33 -8.49833 12.782 1.37032 -1878.73 140.415 13.4871 132.307 -1709.47 ENERGY: 1106 2908.2414 4122.5839 5902.1995 16.4987 -103366.8762 4609.4075 0.0000 0.0000 0.0000 -85807.9452 0.0000 -85807.9452 -85807.9452 0.0000 -1844.5878 -1807.8396 389376.0663 -1844.5878 -1807.8396 LINE MINIMIZER BRACKET: DX 0.000421015 0.000354327 DU -8.75556 6.19081 DUDX -41494 168.994 35151.4 PRESSURE: 1107 -1870.17 -1.12983 23.4882 -1.12983 -1910.08 139.23 23.4882 139.23 -1751.26 GPRESSURE: 1107 -1835.37 -9.12594 12.4577 0.724384 -1879.76 140.322 13.0275 132.424 -1709.79 ENERGY: 1107 2906.8981 4121.9495 5902.2692 16.4551 -103363.1438 4607.7293 0.0000 0.0000 0.0000 -85807.8425 0.0000 -85807.8425 -85807.8425 0.0000 -1843.8347 -1808.3043 389376.0663 -1843.8347 -1808.3043 LINE MINIMIZER BRACKET: DX 4.21015e-05 0.000354327 DU -0.102675 6.19081 DUDX -3987.21 168.994 35151.4 PRESSURE: 1108 -1871.45 -0.385849 23.8857 -0.385849 -1910.37 138.743 23.8857 138.743 -1751.7 GPRESSURE: 1108 -1835.33 -8.55743 12.757 1.30924 -1878.83 140.408 13.4474 132.322 -1709.5 ENERGY: 1108 2908.1023 4122.5181 5902.2064 16.4942 -103366.5012 4609.2387 0.0000 0.0000 0.0000 -85807.9414 0.0000 -85807.9414 -85807.9414 0.0000 -1844.5063 -1807.8846 389376.0663 -1844.5063 -1807.8846 LINE MINIMIZER BRACKET: DX 4.21015e-06 0.000354327 DU -0.00378269 6.19081 DUDX -246.947 168.994 35151.4 PRESSURE: 1109 -1871.58 -0.315884 23.9178 -0.315884 -1910.41 138.694 23.9178 138.694 -1751.76 GPRESSURE: 1109 -1835.33 -8.50515 12.7784 1.36342 -1878.74 140.416 13.4822 132.31 -1709.47 ENERGY: 1109 2908.2274 4122.5773 5902.2002 16.4983 -103366.8400 4609.3906 0.0000 0.0000 0.0000 -85807.9463 0.0000 -85807.9463 -85807.9463 0.0000 -1844.5810 -1807.8456 389376.0663 -1844.5810 -1807.8456 LINE MINIMIZER BRACKET: DX 3.78913e-06 4.21015e-07 DU -0.00486171 0.00107902 DUDX -246.947 127.453 168.994 PRESSURE: 1110 -1871.56 -0.321769 23.9128 -0.321769 -1910.41 138.703 23.9128 138.703 -1751.76 GPRESSURE: 1110 -1835.33 -8.50921 12.7744 1.35917 -1878.75 140.42 13.4771 132.316 -1709.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 2908.2149 4122.5713 5902.2008 16.4979 -103366.8098 4609.3754 0.0000 0.0000 0.0000 -85807.9496 0.0000 -85807.9496 -85807.9496 0.0000 -1844.5772 -1807.8531 389376.0663 -1844.5772 -1807.8531 LINE MINIMIZER BRACKET: DX 3.41022e-06 3.78913e-07 DU -0.00814806 0.00328635 DUDX -246.947 89.9888 127.453 LINE MINIMIZER REDUCING GRADIENT FROM 96958.3 TO 96.9583 PRESSURE: 1111 -1842.54 -7.33695 12.9326 -7.33695 -1911.65 138.077 12.9326 138.077 -1741.74 GPRESSURE: 1111 -1825.61 -18.5644 9.3077 -7.03046 -1884.69 142.353 7.0196 135.684 -1720.48 ENERGY: 1111 2897.0574 4112.6124 5900.1439 16.9200 -103418.2444 4631.2586 0.0000 0.0000 0.0000 -85860.2520 0.0000 -85860.2520 -85860.2520 0.0000 -1831.9758 -1810.2616 389376.0663 -1831.9758 -1810.2616 PRESSURE: 1112 -1845.28 -13.3775 2.22813 -13.3775 -1946.18 136.869 2.22813 136.869 -1758.12 GPRESSURE: 1112 -1818.26 -28.8257 6.05221 -15.7155 -1894.42 144.184 0.707306 138.659 -1731.74 ENERGY: 1112 2925.9751 4117.7716 5898.7084 17.5901 -103471.8298 4658.1087 0.0000 0.0000 0.0000 -85853.6759 0.0000 -85853.6759 -85853.6759 0.0000 -1849.8586 -1814.8049 389376.0663 -1849.8586 -1814.8049 LINE MINIMIZER BRACKET: DX 0.000840972 0.000840972 DU -52.3024 6.57612 DUDX -96958.3 -27143.1 43309.5 PRESSURE: 1113 -1839.76 -9.74143 8.81351 -9.74143 -1921.18 137.749 8.81351 137.749 -1744.8 GPRESSURE: 1113 -1822.42 -22.4749 8.06989 -10.3184 -1888.1 143.156 4.60435 136.973 -1724.64 ENERGY: 1113 2903.4935 4112.8316 5899.5138 17.1505 -103438.7292 4641.0768 0.0000 0.0000 0.0000 -85864.6630 0.0000 -85864.6630 -85864.6630 0.0000 -1835.2453 -1811.7195 389376.0663 -1835.2453 -1811.7195 LINE MINIMIZER BRACKET: DX 0.000326441 0.000514531 DU -4.41099 10.9871 DUDX -27143.1 81.5954 43309.5 LINE MINIMIZER REDUCING GRADIENT FROM 112657 TO 112.657 PRESSURE: 1114 -1852.67 -13.0584 6.88369 -13.0584 -1911.65 139.459 6.88369 139.459 -1753.43 GPRESSURE: 1114 -1833.42 -23.3539 9.9615 -10.716 -1871.66 143.739 5.80303 136.685 -1729.14 ENERGY: 1114 2899.3517 4108.3014 5898.1720 16.8769 -103475.3438 4652.9733 0.0000 0.0000 0.0000 -85899.6685 0.0000 -85899.6685 -85899.6685 0.0000 -1839.2484 -1811.4068 389376.0663 -1839.2484 -1811.4068 PRESSURE: 1115 -1874.64 -17.1047 5.13982 -17.1047 -1911.5 141.284 5.13982 141.284 -1769.12 GPRESSURE: 1115 -1845.34 -24.9064 11.9422 -11.6743 -1856.41 144.547 7.00693 136.576 -1733.51 ENERGY: 1115 2905.7502 4108.2890 5896.9916 16.6634 -103512.5056 4666.1807 0.0000 0.0000 0.0000 -85918.6307 0.0000 -85918.6307 -85918.6307 0.0000 -1851.7531 -1811.7551 389376.0663 -1851.7531 -1811.7551 PRESSURE: 1116 -1946.46 -27.1822 2.10468 -27.1822 -1938.73 144.637 2.10468 144.637 -1821.82 GPRESSURE: 1116 -1872.39 -29.7902 16.1191 -15.057 -1828.77 146.247 9.41994 136.267 -1742.1 ENERGY: 1116 2950.9169 4121.6176 5895.1055 16.4173 -103588.6019 4696.6768 0.0000 0.0000 0.0000 -85907.8678 0.0000 -85907.8678 -85907.8678 0.0000 -1902.3371 -1814.4180 389376.0663 -1902.3371 -1814.4180 LINE MINIMIZER BRACKET: DX 0.000380326 0.000760651 DU -18.9622 10.7629 DUDX -70858.3 -28657.4 57274.8 PRESSURE: 1117 -1894.58 -20.2094 4.0586 -20.2094 -1916.6 142.42 4.0586 142.42 -1783.66 GPRESSURE: 1117 -1853.98 -26.301 13.3068 -12.6143 -1846.8 145.074 7.80942 136.455 -1736.47 ENERGY: 1117 2916.0112 4110.7817 5896.2907 16.5540 -103537.7702 4675.7727 0.0000 0.0000 0.0000 -85922.3597 0.0000 -85922.3597 -85922.3597 0.0000 -1864.9472 -1812.4166 389376.0663 -1864.9472 -1812.4166 LINE MINIMIZER BRACKET: DX 0.000254612 0.000506039 DU -3.72909 14.4919 DUDX -28657.4 -138.505 57274.8 PRESSURE: 1118 -1899.03 -20.8632 3.84397 -20.8632 -1918.07 142.651 3.84397 142.651 -1786.88 GPRESSURE: 1118 -1855.74 -26.6114 13.5743 -12.826 -1844.91 145.189 7.9591 136.44 -1737.01 ENERGY: 1118 2918.6281 4111.5144 5896.1598 16.5355 -103542.7927 4677.7521 0.0000 0.0000 0.0000 -85922.2028 0.0000 -85922.2028 -85922.2028 0.0000 -1867.9945 -1812.5530 389376.0663 -1867.9945 -1812.5530 LINE MINIMIZER BRACKET: DX 0.000254612 5.06039e-05 DU -3.72909 0.156952 DUDX -28657.4 -138.505 5556.82 PRESSURE: 1119 -1895.04 -20.2803 4.0327 -20.2803 -1916.74 142.443 4.0327 142.443 -1783.98 GPRESSURE: 1119 -1854.18 -26.3372 13.33 -12.6412 -1846.61 145.085 7.82069 136.453 -1736.53 ENERGY: 1119 2916.2643 4110.8514 5896.2775 16.5521 -103538.2811 4675.9696 0.0000 0.0000 0.0000 -85922.3661 0.0000 -85922.3661 -85922.3661 0.0000 -1865.2542 -1812.4388 389376.0663 -1865.2542 -1812.4388 LINE MINIMIZER BRACKET: DX 5.06039e-06 4.55436e-05 DU -0.0063878 0.16334 DUDX -138.505 430.709 5556.82 PRESSURE: 1120 -1894.99 -20.2684 4.03202 -20.2684 -1916.73 142.443 4.03202 142.443 -1783.94 GPRESSURE: 1120 -1854.16 -26.3296 13.323 -12.6352 -1846.64 145.086 7.81507 136.457 -1736.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120 2916.2320 4110.8425 5896.2792 16.5524 -103538.2193 4675.9445 0.0000 0.0000 0.0000 -85922.3687 0.0000 -85922.3687 -85922.3687 0.0000 -1865.2183 -1812.4391 389376.0663 -1865.2183 -1812.4391 LINE MINIMIZER BRACKET: DX 4.41671e-06 6.43688e-07 DU -0.00899316 0.00260535 DUDX -138.505 358.224 430.709 PRESSURE: 1121 -1894.95 -20.2643 4.03543 -20.2643 -1916.72 142.444 4.03543 142.444 -1783.91 GPRESSURE: 1121 -1854.15 -26.3284 13.3222 -12.6351 -1846.65 145.089 7.81549 136.46 -1736.52 ENERGY: 1121 2916.2098 4110.8364 5896.2803 16.5526 -103538.1776 4675.9273 0.0000 0.0000 0.0000 -85922.3711 0.0000 -85922.3711 -85922.3711 0.0000 -1865.1944 -1812.4401 389376.0663 -1865.1944 -1812.4401 LINE MINIMIZER BRACKET: DX 3.97504e-06 4.41671e-07 DU -0.0113851 0.0023919 DUDX -138.505 308.604 358.224 PRESSURE: 1122 -1894.92 -20.2567 4.03783 -20.2567 -1916.7 142.444 4.03783 142.444 -1783.89 GPRESSURE: 1122 -1854.13 -26.3234 13.3207 -12.6307 -1846.67 145.09 7.81522 136.462 -1736.51 ENERGY: 1122 2916.1899 4110.8309 5896.2813 16.5527 -103538.1368 4675.9119 0.0000 0.0000 0.0000 -85922.3700 0.0000 -85922.3700 -85922.3700 0.0000 -1865.1695 -1812.4376 389376.0663 -1865.1695 -1812.4376 LINE MINIMIZER BRACKET: DX 3.97504e-07 4.41671e-07 DU -0.00113914 0.0023919 DUDX 263.867 308.604 358.224 PRESSURE: 1123 -1894.95 -20.2643 4.03543 -20.2643 -1916.72 142.444 4.03543 142.444 -1783.91 GPRESSURE: 1123 -1854.15 -26.3284 13.3222 -12.6351 -1846.65 145.089 7.81549 136.46 -1736.52 ENERGY: 1123 2916.2098 4110.8364 5896.2803 16.5526 -103538.1776 4675.9273 0.0000 0.0000 0.0000 -85922.3711 0.0000 -85922.3711 -85922.3711 0.0000 -1865.1944 -1812.4401 389376.0663 -1865.1944 -1812.4401 LINE MINIMIZER REDUCING GRADIENT FROM 111760 TO 111.76 PRESSURE: 1124 -1906.09 -23.2015 2.6814 -23.2015 -1933.23 138.928 2.6814 138.928 -1797.6 GPRESSURE: 1124 -1852.9 -25.072 12.2441 -11.751 -1853.4 141.509 8.09811 130.601 -1738.67 ENERGY: 1124 2914.8279 4108.7608 5894.7542 16.2334 -103579.7205 4687.5410 0.0000 0.0000 0.0000 -85957.6033 0.0000 -85957.6033 -85957.6033 0.0000 -1878.9733 -1814.9906 389376.0663 -1878.9733 -1814.9906 PRESSURE: 1125 -1926.25 -26.2157 1.74802 -26.2157 -1958.45 135.89 1.74802 135.89 -1818.73 GPRESSURE: 1125 -1852.28 -24.0085 11.3874 -11.0314 -1860.87 138.205 8.50893 125.022 -1741.13 ENERGY: 1125 2922.3153 4110.2548 5893.3815 16.1976 -103622.0020 4700.4941 0.0000 0.0000 0.0000 -85979.3586 0.0000 -85979.3586 -85979.3586 0.0000 -1901.1422 -1818.0927 389376.0663 -1901.1422 -1818.0927 PRESSURE: 1126 -1993.26 -32.8795 1.08726 -32.8795 -2034.78 130.785 1.08726 130.785 -1882.99 GPRESSURE: 1126 -1852.36 -22.82 10.3791 -10.4609 -1877.67 131.996 9.70435 114.232 -1746.61 ENERGY: 1126 2964.3113 4123.8995 5891.1183 16.9316 -103708.5533 4730.5726 0.0000 0.0000 0.0000 -85981.7200 0.0000 -85981.7200 -85981.7200 0.0000 -1970.3411 -1825.5450 389376.0663 -1970.3411 -1825.5450 PRESSURE: 1127 -2234.68 -48.9204 4.0824 -48.9204 -2286.74 124.386 4.0824 124.386 -2097.51 GPRESSURE: 1127 -1856.79 -24.0608 11.0157 -12.9313 -1914.42 121.132 13.8556 94.1688 -1757.7 ENERGY: 1127 3161.3045 4193.3708 5888.5900 21.1862 -103888.5129 4808.9514 0.0000 0.0000 0.0000 -85815.1100 0.0000 -85815.1100 -85815.1100 0.0000 -2206.3078 -1842.9690 389376.0663 -2206.3078 -1842.9690 LINE MINIMIZER BRACKET: DX 0.000754223 0.00150845 DU -2.36142 166.61 DUDX -39542 34111.6 189075 PRESSURE: 1128 -1958.1 -29.7196 1.13451 -29.7196 -1995.65 132.951 1.13451 132.951 -1850.01 GPRESSURE: 1128 -1852.08 -23.2097 10.671 -10.5691 -1869.78 134.766 9.02933 119.098 -1744.09 ENERGY: 1128 2940.5615 4115.8921 5892.0733 16.4667 -103668.6309 4716.0919 0.0000 0.0000 0.0000 -85987.5452 0.0000 -85987.5452 -85987.5452 0.0000 -1934.5875 -1821.9844 389376.0663 -1934.5875 -1821.9844 LINE MINIMIZER BRACKET: DX 0.000408815 0.000345408 DU -8.18664 5.82522 DUDX -39542 147.897 34111.6 PRESSURE: 1129 -1954.41 -29.3342 1.15708 -29.3342 -1991.44 133.191 1.15708 133.191 -1846.5 GPRESSURE: 1129 -1852.05 -23.2483 10.7137 -10.5751 -1868.82 135.066 8.95141 119.646 -1743.79 ENERGY: 1129 2938.2584 4115.1408 5892.1955 16.4259 -103663.9123 4714.4579 0.0000 0.0000 0.0000 -85987.4338 0.0000 -85987.4338 -85987.4338 0.0000 -1930.7846 -1821.5544 389376.0663 -1930.7846 -1821.5544 LINE MINIMIZER BRACKET: DX 4.08815e-05 0.000345408 DU -0.111398 5.82522 DUDX -3843.59 147.897 34111.6 PRESSURE: 1130 -1957.75 -29.6756 1.14889 -29.6756 -1995.23 132.964 1.14889 132.964 -1849.68 GPRESSURE: 1130 -1852.1 -23.2082 10.688 -10.5643 -1869.69 134.785 9.03549 119.142 -1744.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 2940.3264 4115.8151 5892.0855 16.4625 -103668.1738 4715.9278 0.0000 0.0000 0.0000 -85987.5565 0.0000 -85987.5565 -85987.5565 0.0000 -1934.2178 -1821.9559 389376.0663 -1934.2178 -1821.9559 LINE MINIMIZER BRACKET: DX 3.67933e-05 4.08815e-06 DU -0.12265 0.0112519 DUDX -3843.59 -251.329 147.897 PRESSURE: 1131 -1957.78 -29.6809 1.14622 -29.6809 -1995.27 132.966 1.14622 132.966 -1849.71 GPRESSURE: 1131 -1852.1 -23.2092 10.6849 -10.5658 -1869.69 134.787 9.03314 119.142 -1744.08 ENERGY: 1131 2940.3498 4115.8228 5892.0843 16.4629 -103668.2184 4715.9442 0.0000 0.0000 0.0000 -85987.5543 0.0000 -85987.5543 -85987.5543 0.0000 -1934.2536 -1821.9574 389376.0663 -1934.2536 -1821.9574 LINE MINIMIZER BRACKET: DX 3.67933e-05 4.08815e-07 DU -0.12265 0.00216611 DUDX -3843.59 -251.329 -211.463 PRESSURE: 1132 -1957.75 -29.6756 1.14889 -29.6756 -1995.23 132.964 1.14889 132.964 -1849.68 GPRESSURE: 1132 -1852.1 -23.2082 10.688 -10.5644 -1869.69 134.785 9.03549 119.142 -1744.08 ENERGY: 1132 2940.3264 4115.8151 5892.0855 16.4625 -103668.1738 4715.9278 0.0000 0.0000 0.0000 -85987.5565 0.0000 -85987.5565 -85987.5565 0.0000 -1934.2178 -1821.9559 389376.0663 -1934.2178 -1821.9559 LINE MINIMIZER REDUCING GRADIENT FROM 105639 TO 105.639 PRESSURE: 1133 -1919.63 -12.666 0.874874 -12.666 -1958.35 118.367 0.874874 118.367 -1820.62 GPRESSURE: 1133 -1834.86 -14.8076 10.3552 -0.617685 -1851.85 121.914 11.4642 108.837 -1733.84 ENERGY: 1133 2930.1324 4112.4895 5889.5888 17.3185 -103732.4040 4739.0375 0.0000 0.0000 0.0000 -86043.8372 0.0000 -86043.8372 -86043.8372 0.0000 -1899.5320 -1806.8503 389376.0663 -1899.5320 -1806.8503 PRESSURE: 1134 -1913.05 5.9997 -0.213998 5.9997 -1952.85 104.79 -0.213998 104.79 -1818.98 GPRESSURE: 1134 -1819.04 -6.5771 9.92642 8.7731 -1834.9 108.657 13.5688 98.0985 -1724.43 ENERGY: 1134 2951.9750 4122.0268 5887.5862 18.9561 -103798.5928 4767.2572 0.0000 0.0000 0.0000 -86050.7915 0.0000 -86050.7915 -86050.7915 0.0000 -1894.9603 -1792.7905 389376.0663 -1894.9603 -1792.7905 PRESSURE: 1135 -1995.24 47.5589 -5.10938 47.5589 -2033.04 80.2625 -5.10938 80.2625 -1896.3 GPRESSURE: 1135 -1791.71 9.21439 8.85694 25.6996 -1800.94 80.2524 17.0968 74.5172 -1705.86 ENERGY: 1135 3092.4320 4180.1026 5884.9778 24.2210 -103936.5085 4840.4399 0.0000 0.0000 0.0000 -85914.3352 0.0000 -85914.3352 -85914.3352 0.0000 -1974.8628 -1766.1704 389376.0663 -1974.8628 -1766.1704 LINE MINIMIZER BRACKET: DX 0.000763841 0.00152768 DU -6.95429 136.456 DUDX -41248.8 23406.6 155791 PRESSURE: 1136 -1911.66 -0.830666 0.241078 -0.830666 -1951.13 109.584 0.241078 109.584 -1816.34 GPRESSURE: 1136 -1824.46 -9.45135 10.0548 5.52416 -1840.82 113.503 12.804 102.047 -1727.66 ENERGY: 1136 2940.4224 4117.1072 5888.2511 18.2813 -103774.4343 4756.4922 0.0000 0.0000 0.0000 -86053.8801 0.0000 -86053.8801 -86053.8801 0.0000 -1893.0444 -1797.6472 389376.0663 -1893.0444 -1797.6472 LINE MINIMIZER BRACKET: DX 0.000488873 0.000274967 DU -10.0429 3.0886 DUDX -41248.8 64.5502 23406.6 LINE MINIMIZER REDUCING GRADIENT FROM 111560 TO 111.56 PRESSURE: 1137 -1838.73 -10.3551 1.80638 -10.3551 -1891.11 112.589 1.80638 112.589 -1748.63 GPRESSURE: 1137 -1808.02 -27.1933 9.32041 -11.9215 -1825.53 117.75 12.7014 112.13 -1696.9 ENERGY: 1137 2922.0292 4113.5980 5886.0939 18.5032 -103830.8139 4781.6294 0.0000 0.0000 0.0000 -86108.9601 0.0000 -86108.9601 -86108.9601 0.0000 -1826.1569 -1776.8174 389376.0663 -1826.1569 -1776.8174 PRESSURE: 1138 -1799.26 -19.8651 3.94931 -19.8651 -1862.23 115.853 3.94931 115.853 -1709.82 GPRESSURE: 1138 -1794.28 -46.1319 9.30194 -30.8167 -1810.48 122.066 13.2288 122.392 -1666.85 ENERGY: 1138 2939.2275 4122.8490 5884.3532 18.9277 -103889.1733 4812.1526 0.0000 0.0000 0.0000 -86111.6632 0.0000 -86111.6632 -86111.6632 0.0000 -1790.4358 -1757.2037 389376.0663 -1790.4358 -1757.2037 PRESSURE: 1139 -1821.09 -38.9767 9.08259 -38.9767 -1896.28 122.614 9.08259 122.614 -1717.91 GPRESSURE: 1139 -1774.72 -87.6586 10.7639 -72.9503 -1779.38 130.355 15.7471 142.918 -1607.87 ENERGY: 1139 3078.1165 4179.9558 5882.1593 20.4301 -104012.4983 4891.0403 0.0000 0.0000 0.0000 -85960.7962 0.0000 -85960.7962 -85960.7962 0.0000 -1811.7608 -1720.6536 389376.0663 -1811.7608 -1720.6536 LINE MINIMIZER BRACKET: DX 0.000728896 0.00145779 DU -2.70313 150.867 DUDX -39620.3 31765.2 175593 PRESSURE: 1140 -1812.78 -15.6344 2.94263 -15.6344 -1871.18 114.364 2.94263 114.364 -1723.57 GPRESSURE: 1140 -1800.09 -37.5308 9.23366 -22.2079 -1817.06 120.125 12.9288 117.772 -1680.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 2927.1783 4117.1241 5885.0803 18.7120 -103862.7129 4797.7987 0.0000 0.0000 0.0000 -86116.8196 0.0000 -86116.8196 -86116.8196 0.0000 -1802.5093 -1765.7718 389376.0663 -1802.5093 -1765.7718 LINE MINIMIZER BRACKET: DX 0.000402549 0.000326348 DU -7.85952 5.15639 DUDX -39620.3 -170.711 31765.2 PRESSURE: 1141 -1811.15 -16.0486 3.06481 -16.0486 -1870.04 114.512 3.06481 114.512 -1721.96 GPRESSURE: 1141 -1799.51 -38.3715 9.25999 -23.0472 -1816.44 120.32 12.9793 118.232 -1678.85 ENERGY: 1141 2928.0670 4117.5809 5885.0038 18.7317 -103865.3693 4799.1832 0.0000 0.0000 0.0000 -86116.8027 0.0000 -86116.8027 -86116.8027 0.0000 -1801.0507 -1764.9338 389376.0663 -1801.0507 -1764.9338 LINE MINIMIZER BRACKET: DX 0.000402549 3.26348e-05 DU -7.85952 0.0169394 DUDX -39620.3 -170.711 3023.55 PRESSURE: 1142 -1812.56 -15.6843 2.95088 -15.6843 -1871.02 114.392 2.95088 114.392 -1723.36 GPRESSURE: 1142 -1800 -37.6325 9.22979 -22.3103 -1816.97 120.159 12.9284 117.838 -1679.99 ENERGY: 1142 2927.2844 4117.1792 5885.0708 18.7144 -103863.0296 4797.9694 0.0000 0.0000 0.0000 -86116.8113 0.0000 -86116.8113 -86116.8113 0.0000 -1802.3136 -1765.6561 389376.0663 -1802.3136 -1765.6561 LINE MINIMIZER BRACKET: DX 0.000402549 4.03838e-06 DU -7.85952 0.00829222 DUDX -39620.3 -170.711 224.65 PRESSURE: 1143 -1812.76 -15.6394 2.94626 -15.6394 -1871.17 114.369 2.94626 114.369 -1723.55 GPRESSURE: 1143 -1800.08 -37.541 9.23617 -22.2182 -1817.06 120.131 12.9317 117.78 -1680.14 ENERGY: 1143 2927.1888 4117.1296 5885.0793 18.7122 -103862.7455 4797.8158 0.0000 0.0000 0.0000 -86116.8198 0.0000 -86116.8198 -86116.8198 0.0000 -1802.4905 -1765.7611 389376.0663 -1802.4905 -1765.7611 LINE MINIMIZER BRACKET: DX 4.03838e-07 3.63454e-06 DU -0.000171948 0.00846416 DUDX -170.711 -131.281 224.65 PRESSURE: 1144 -1812.75 -15.6473 2.94163 -15.6473 -1871.15 114.372 2.94163 114.372 -1723.53 GPRESSURE: 1144 -1800.08 -37.5537 9.2303 -22.2307 -1817.05 120.135 12.9262 117.787 -1680.13 ENERGY: 1144 2927.1983 4117.1345 5885.0785 18.7124 -103862.7758 4797.8311 0.0000 0.0000 0.0000 -86116.8208 0.0000 -86116.8208 -86116.8208 0.0000 -1802.4747 -1765.7525 389376.0663 -1802.4747 -1765.7525 LINE MINIMIZER BRACKET: DX 3.63454e-07 3.27109e-06 DU -0.00104382 0.00950798 DUDX -131.281 -95.5968 224.65 LINE MINIMIZER REDUCING GRADIENT FROM 118874 TO 118.874 PRESSURE: 1145 -1792.08 -3.4559 -10.938 -3.4559 -1815.64 118.206 -10.938 118.206 -1704.33 GPRESSURE: 1145 -1793.59 -18.778 -5.55724 -3.36539 -1786.07 116.986 -2.22549 120.807 -1670.12 ENERGY: 1145 2919.9882 4115.2092 5882.8049 18.2164 -103932.6673 4823.8488 0.0000 0.0000 0.0000 -86172.5997 0.0000 -86172.5997 -86172.5997 0.0000 -1770.6824 -1749.9283 389376.0663 -1770.6824 -1749.9283 PRESSURE: 1146 -1807.32 8.76253 -23.9306 8.76253 -1794.69 122.378 -23.9306 122.378 -1714.16 GPRESSURE: 1146 -1790.9 -0.296076 -19.9768 15.2859 -1755.55 114.018 -16.9952 124.159 -1659.79 ENERGY: 1146 2949.8335 4126.5735 5881.0358 17.9055 -104004.6766 4855.5914 0.0000 0.0000 0.0000 -86173.7369 0.0000 -86173.7369 -86173.7369 0.0000 -1772.0563 -1735.4133 389376.0663 -1772.0563 -1735.4133 PRESSURE: 1147 -1945.14 33.8058 -46.7951 33.8058 -1855.14 130.2 -46.7951 130.2 -1819.33 GPRESSURE: 1147 -1796.02 35.9669 -47.2742 51.914 -1694.22 107.372 -44.7806 130.646 -1636.22 ENERGY: 1147 3122.6780 4189.5555 5879.0050 17.9120 -104155.2140 4938.1705 0.0000 0.0000 0.0000 -86007.8930 0.0000 -86007.8930 -86007.8930 0.0000 -1873.2031 -1708.8173 389376.0663 -1873.2031 -1708.8173 LINE MINIMIZER BRACKET: DX 0.000697597 0.00139519 DU -1.13717 165.844 DUDX -41058 37850.1 201564 PRESSURE: 1148 -1795.51 2.9211 -17.7708 2.9211 -1800.29 120.384 -17.7708 120.384 -1705.79 GPRESSURE: 1148 -1791.69 -9.09384 -13.069 6.39967 -1770 115.468 -9.91559 122.553 -1664.75 ENERGY: 1148 2930.8852 4119.4600 5881.8205 18.0305 -103969.8158 4839.6365 0.0000 0.0000 0.0000 -86179.9830 0.0000 -86179.9830 -86179.9830 0.0000 -1767.1974 -1742.1477 389376.0663 -1767.1974 -1742.1477 LINE MINIMIZER BRACKET: DX 0.0003632 0.000334397 DU -7.38333 6.24616 DUDX -41058 -152.672 37850.1 PRESSURE: 1149 -1796.35 3.50613 -18.379 3.50613 -1799.39 120.587 -18.379 120.587 -1706.32 GPRESSURE: 1149 -1791.61 -8.2107 -13.7454 7.29094 -1768.57 115.328 -10.6112 122.716 -1664.25 ENERGY: 1149 2932.3946 4120.0331 5881.7368 18.0159 -103973.2895 4841.1699 0.0000 0.0000 0.0000 -86179.9391 0.0000 -86179.9391 -86179.9391 0.0000 -1767.3517 -1741.4734 389376.0663 -1767.3517 -1741.4734 LINE MINIMIZER BRACKET: DX 0.0003632 3.34397e-05 DU -7.38333 0.0439833 DUDX -41058 -152.672 3631.85 PRESSURE: 1150 -1795.6 2.97727 -17.8341 2.97727 -1800.19 120.407 -17.8341 120.407 -1705.84 GPRESSURE: 1150 -1791.69 -9.00774 -13.1394 6.48645 -1769.85 115.457 -9.987 122.572 -1664.7 TIMING: 1150 CPU: 192.564, 0.162028/step Wall: 192.564, 0.162028/step, 0.128272 hours remaining, 2581.480469 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: 1150 2931.0323 4119.5160 5881.8121 18.0290 -103970.1629 4839.7892 0.0000 0.0000 0.0000 -86179.9843 0.0000 -86179.9843 -86179.9843 0.0000 -1767.2094 -1742.0803 389376.0663 -1767.2094 -1742.0803 LINE MINIMIZER BRACKET: DX 3.34397e-06 3.00957e-05 DU -0.00125186 0.0452352 DUDX -152.672 225.716 3631.85 PRESSURE: 1151 -1795.58 2.97054 -17.8242 2.97054 -1800.22 120.403 -17.8242 120.403 -1705.83 GPRESSURE: 1151 -1791.69 -9.01973 -13.1282 6.47366 -1769.88 115.459 -9.97588 122.568 -1664.71 ENERGY: 1151 2931.0046 4119.5054 5881.8137 18.0293 -103970.0993 4839.7605 0.0000 0.0000 0.0000 -86179.9858 0.0000 -86179.9858 -86179.9858 0.0000 -1767.2087 -1742.0945 389376.0663 -1767.2087 -1742.0945 LINE MINIMIZER BRACKET: DX 2.71506e-06 6.28904e-07 DU -0.0027523 0.00150043 DUDX -152.672 154.56 225.716 PRESSURE: 1152 -1795.57 2.96536 -17.8177 2.96536 -1800.22 120.4 -17.8177 120.4 -1705.82 GPRESSURE: 1152 -1791.69 -9.02727 -13.1211 6.46587 -1769.9 115.46 -9.96885 122.566 -1664.71 ENERGY: 1152 2930.9926 4119.5009 5881.8144 18.0294 -103970.0686 4839.7481 0.0000 0.0000 0.0000 -86179.9833 0.0000 -86179.9833 -86179.9833 0.0000 -1767.2053 -1742.0975 389376.0663 -1767.2053 -1742.0975 LINE MINIMIZER BRACKET: DX 2.71506e-07 6.28904e-07 DU -0.00252377 0.00150043 DUDX 123.88 154.56 225.716 PRESSURE: 1153 -1795.58 2.97054 -17.8242 2.97054 -1800.22 120.403 -17.8242 120.403 -1705.83 GPRESSURE: 1153 -1791.69 -9.01972 -13.1282 6.47365 -1769.88 115.459 -9.97588 122.568 -1664.71 ENERGY: 1153 2931.0046 4119.5054 5881.8137 18.0293 -103970.0993 4839.7605 0.0000 0.0000 0.0000 -86179.9858 0.0000 -86179.9858 -86179.9858 0.0000 -1767.2087 -1742.0945 389376.0663 -1767.2087 -1742.0945 LINE MINIMIZER REDUCING GRADIENT FROM 109969 TO 109.969 PRESSURE: 1154 -1781.64 0.952662 -6.55219 0.952662 -1799.66 112.441 -6.55219 112.441 -1697.01 GPRESSURE: 1154 -1758.49 -2.01463 -1.26864 10.1702 -1769.18 104.595 4.83431 114.113 -1650.35 ENERGY: 1154 2933.5179 4117.9121 5879.6782 16.8357 -104046.1666 4865.7756 0.0000 0.0000 0.0000 -86232.4471 0.0000 -86232.4471 -86232.4471 0.0000 -1759.4372 -1726.0086 389376.0663 -1759.4372 -1726.0086 PRESSURE: 1155 -1801.7 -1.21402 3.87522 -1.21402 -1829.1 105.602 3.87522 105.602 -1717.51 GPRESSURE: 1155 -1728.64 4.23206 9.52008 13.0769 -1767.94 94.3385 18.4362 106.352 -1637.64 ENERGY: 1155 2969.6883 4130.7710 5878.1659 16.1915 -104124.0293 4897.1117 0.0000 0.0000 0.0000 -86232.1008 0.0000 -86232.1008 -86232.1008 0.0000 -1782.7692 -1711.4088 389376.0663 -1782.7692 -1711.4088 LINE MINIMIZER BRACKET: DX 0.000714749 0.000714749 DU -52.4613 0.346227 DUDX -109969 -36496.4 37664.8 PRESSURE: 1156 -1787.23 -0.103198 -1.24426 -0.103198 -1810.5 108.93 -1.24426 108.93 -1703.55 GPRESSURE: 1156 -1743.3 1.15537 4.2523 11.7046 -1768.69 99.4599 11.7623 110.2 -1643.98 ENERGY: 1156 2947.1477 4122.4551 5878.8510 16.4524 -104084.3751 4880.5483 0.0000 0.0000 0.0000 -86238.9206 0.0000 -86238.9206 -86238.9206 0.0000 -1767.0918 -1718.6569 389376.0663 -1767.0918 -1718.6569 LINE MINIMIZER BRACKET: DX 0.000352694 0.000362056 DU -6.47348 6.81971 DUDX -36496.4 -25.2887 37664.8 LINE MINIMIZER REDUCING GRADIENT FROM 109391 TO 109.391 PRESSURE: 1157 -1777.46 0.0510901 -0.441117 0.0510901 -1795.44 102.014 -0.441117 102.014 -1694.59 GPRESSURE: 1157 -1741.1 -0.420585 3.69548 7.9769 -1760.04 97.5291 12.2971 107.788 -1645.12 ENERGY: 1157 2938.6198 4119.1348 5877.9224 16.1559 -104114.9485 4892.3153 0.0000 0.0000 0.0000 -86270.8003 0.0000 -86270.8003 -86270.8003 0.0000 -1755.8309 -1715.4195 389376.0663 -1755.8309 -1715.4195 PRESSURE: 1158 -1776.11 0.443097 0.505785 0.443097 -1788.23 95.1965 0.505785 95.1965 -1693.04 GPRESSURE: 1158 -1739.85 -1.90046 3.33103 4.37507 -1751.65 95.5263 12.9661 105.297 -1646.7 ENERGY: 1158 2938.9605 4119.2793 5877.1432 15.9306 -104146.1186 4905.3053 0.0000 0.0000 0.0000 -86289.4998 0.0000 -86289.4998 -86289.4998 0.0000 -1752.4618 -1712.7371 389376.0663 -1752.4618 -1712.7371 PRESSURE: 1159 -1798.2 1.97574 3.2027 1.97574 -1796.71 82.4128 3.2027 82.4128 -1711.22 GPRESSURE: 1159 -1739.65 -4.50411 3.5082 -2.38695 -1735.05 91.8319 15.0635 100.597 -1650.2 ENERGY: 1159 2966.6209 4129.9186 5876.0271 15.6932 -104209.6437 4935.1102 0.0000 0.0000 0.0000 -86286.2737 0.0000 -86286.2737 -86286.2737 0.0000 -1768.7101 -1708.3030 389376.0663 -1768.7101 -1708.3030 LINE MINIMIZER BRACKET: DX 0.00035246 0.000704919 DU -18.6994 3.22608 DUDX -71731.3 -33783 43284.2 PRESSURE: 1160 -1781.83 0.983388 1.5481 0.983388 -1788.14 89.4587 1.5481 89.4587 -1697.57 GPRESSURE: 1160 -1739.45 -3.12114 3.25611 1.30668 -1744.26 93.8851 13.7566 103.214 -1648.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160 2946.6734 4122.2683 5876.5798 15.7910 -104173.8967 4917.7881 0.0000 0.0000 0.0000 -86294.7960 0.0000 -86294.7960 -86294.7960 0.0000 -1755.8464 -1710.6443 389376.0663 -1755.8464 -1710.6443 LINE MINIMIZER BRACKET: DX 0.000310409 0.00039451 DU -5.29629 8.52237 DUDX -33783 -60.0389 43284.2 LINE MINIMIZER REDUCING GRADIENT FROM 96724.7 TO 96.7247 PRESSURE: 1161 -1763.85 6.16885 1.48024 6.16885 -1769.44 89.4532 1.48024 89.4532 -1684.46 GPRESSURE: 1161 -1738.41 -0.455857 3.76886 4.30838 -1739.11 94.9828 13.2883 104.853 -1651.79 ENERGY: 1161 2937.0893 4116.0303 5875.6133 15.7101 -104198.3564 4928.4249 0.0000 0.0000 0.0000 -86325.4884 0.0000 -86325.4884 -86325.4884 0.0000 -1739.2530 -1709.7693 389376.0663 -1739.2530 -1709.7693 PRESSURE: 1162 -1753.3 11.6186 1.48776 11.6186 -1757.13 89.5344 1.48776 89.5344 -1676.97 GPRESSURE: 1162 -1737.91 2.27407 4.40665 7.3367 -1733.78 96.1684 12.9368 106.512 -1655.09 ENERGY: 1162 2933.5443 4112.8858 5874.7372 15.6504 -104223.1483 4940.1701 0.0000 0.0000 0.0000 -86346.1605 0.0000 -86346.1605 -86346.1605 0.0000 -1729.1351 -1708.9301 389376.0663 -1729.1351 -1708.9301 PRESSURE: 1163 -1754.16 22.5846 1.68263 22.5846 -1751.98 89.519 1.68263 89.519 -1679.28 GPRESSURE: 1163 -1738.26 7.18842 6.01313 12.7622 -1722.85 98.3754 12.5514 109.495 -1661.4 ENERGY: 1163 2944.4590 4115.9382 5873.2556 15.5941 -104273.9671 4967.1100 0.0000 0.0000 0.0000 -86357.6102 0.0000 -86357.6102 -86357.6102 0.0000 -1728.4722 -1707.5029 389376.0663 -1728.4722 -1707.5029 PRESSURE: 1164 -1842.06 44.9534 2.55806 44.9534 -1820.32 89.6402 2.55806 89.6402 -1751.7 GPRESSURE: 1164 -1742.38 15.1479 10.2251 21.5376 -1700.21 103.083 12.8794 115.119 -1671.13 ENERGY: 1164 3038.3280 4159.7758 5871.3623 15.7319 -104380.6206 5035.9642 0.0000 0.0000 0.0000 -86259.4585 0.0000 -86259.4585 -86259.4585 0.0000 -1804.6921 -1704.5732 389376.0663 -1804.6921 -1704.5732 LINE MINIMIZER BRACKET: DX 0.000737364 0.00147473 DU -11.4497 98.1517 DUDX -42727.3 11536.6 122511 PRESSURE: 1165 -1751.47 20.2116 1.69528 20.2116 -1750.88 89.4954 1.69528 89.4954 -1676.85 GPRESSURE: 1165 -1737.99 6.17689 5.71012 11.643 -1725.19 97.8725 12.6731 108.849 -1660.08 ENERGY: 1165 2940.1242 4114.2391 5873.5412 15.5991 -104262.9638 4960.9723 0.0000 0.0000 0.0000 -86358.4880 0.0000 -86358.4880 -86358.4880 0.0000 -1726.3990 -1707.7549 389376.0663 -1726.3990 -1707.7549 LINE MINIMIZER BRACKET: DX 0.000580208 0.000157156 DU -12.3275 0.877816 DUDX -42727.3 -71.7835 11536.6 LINE MINIMIZER REDUCING GRADIENT FROM 100111 TO 100.111 PRESSURE: 1166 -1779.98 -3.79261 -2.2729 -3.79261 -1778.77 108.83 -2.2729 108.83 -1692.65 GPRESSURE: 1166 -1737.18 -12.769 7.31997 -3.14777 -1742.89 110.731 10.9266 121.465 -1663.1 ENERGY: 1166 2939.9515 4111.3932 5871.2218 15.5805 -104329.6937 4985.6395 0.0000 0.0000 0.0000 -86405.9071 0.0000 -86405.9071 -86405.9071 0.0000 -1750.4653 -1714.3896 389376.0663 -1750.4653 -1714.3896 PRESSURE: 1167 -1837.7 -28.6717 -6.08973 -28.6717 -1835.74 128.385 -6.08973 128.385 -1732.48 GPRESSURE: 1167 -1738.63 -32.7823 8.67237 -19.0853 -1761.66 123.215 8.96418 133.647 -1665.5 ENERGY: 1167 2972.1925 4120.3479 5869.2328 15.6852 -104398.0578 5015.2506 0.0000 0.0000 0.0000 -86405.3488 0.0000 -86405.3488 -86405.3488 0.0000 -1801.9751 -1721.9284 389376.0663 -1801.9751 -1721.9284 LINE MINIMIZER BRACKET: DX 0.00071116 0.00071116 DU -47.4191 0.558265 DUDX -100111 -33073.3 35222.6 PRESSURE: 1168 -1804.55 -15.8278 -4.19075 -15.8278 -1802.85 118.391 -4.19075 118.391 -1709.18 GPRESSURE: 1168 -1737.64 -22.399 7.97932 -10.7752 -1751.82 116.908 9.96989 127.506 -1664.43 ENERGY: 1168 2951.6049 4114.2968 5870.2095 15.6161 -104362.8716 4999.4671 0.0000 0.0000 0.0000 -86411.6773 0.0000 -86411.6773 -86411.6773 0.0000 -1772.1953 -1717.9661 389376.0663 -1772.1953 -1717.9661 LINE MINIMIZER BRACKET: DX 0.000347336 0.000363824 DU -5.77022 6.32848 DUDX -33073.3 100.509 35222.6 PRESSURE: 1169 -1801.81 -14.6464 -3.98841 -14.6464 -1800.1 117.418 -3.98841 117.418 -1707.23 GPRESSURE: 1169 -1737.6 -21.4572 7.92794 -10.0299 -1750.89 116.279 10.0815 126.892 -1664.27 ENERGY: 1169 2950.0894 4113.8800 5870.3072 15.6112 -104359.5210 4998.0304 0.0000 0.0000 0.0000 -86411.6028 0.0000 -86411.6028 -86411.6028 0.0000 -1769.7129 -1717.5832 389376.0663 -1769.7129 -1717.5832 LINE MINIMIZER BRACKET: DX 3.47336e-05 0.000363824 DU -0.0745005 6.32848 DUDX -3232.58 100.509 35222.6 PRESSURE: 1170 -1804.28 -15.7031 -4.164 -15.7031 -1802.58 118.302 -4.164 118.302 -1708.99 GPRESSURE: 1170 -1737.64 -22.2984 7.98097 -10.6946 -1751.73 116.853 9.98823 127.453 -1664.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 2951.4499 4114.2539 5870.2192 15.6156 -104362.5395 4999.3229 0.0000 0.0000 0.0000 -86411.6782 0.0000 -86411.6782 -86411.6782 0.0000 -1771.9472 -1717.9306 389376.0663 -1771.9472 -1717.9306 LINE MINIMIZER BRACKET: DX 3.12602e-05 3.47336e-06 DU -0.0753874 0.00088695 DUDX -3232.58 -233.004 100.509 PRESSURE: 1171 -1804.34 -15.7304 -4.1742 -15.7304 -1802.64 118.322 -4.1742 118.322 -1709.03 GPRESSURE: 1171 -1737.64 -22.32 7.97667 -10.7112 -1751.75 116.865 9.97974 127.465 -1664.42 ENERGY: 1171 2951.4868 4114.2641 5870.2169 15.6157 -104362.6181 4999.3573 0.0000 0.0000 0.0000 -86411.6774 0.0000 -86411.6774 -86411.6774 0.0000 -1772.0056 -1717.9384 389376.0663 -1772.0056 -1717.9384 LINE MINIMIZER BRACKET: DX 3.12602e-05 8.28593e-07 DU -0.0753874 0.000816367 DUDX -3232.58 -233.004 -153.596 PRESSURE: 1172 -1804.28 -15.7031 -4.164 -15.7031 -1802.58 118.302 -4.164 118.302 -1708.99 GPRESSURE: 1172 -1737.64 -22.2984 7.98097 -10.6946 -1751.73 116.853 9.98823 127.453 -1664.42 ENERGY: 1172 2951.4499 4114.2539 5870.2192 15.6156 -104362.5395 4999.3229 0.0000 0.0000 0.0000 -86411.6782 0.0000 -86411.6782 -86411.6782 0.0000 -1771.9472 -1717.9306 389376.0663 -1771.9472 -1717.9306 LINE MINIMIZER REDUCING GRADIENT FROM 108363 TO 108.363 PRESSURE: 1173 -1827.93 -18.8952 -3.44273 -18.8952 -1799.42 118.676 -3.44273 118.676 -1719.69 GPRESSURE: 1173 -1747.08 -21.081 8.34282 -7.93149 -1740 119.193 9.65866 126.629 -1665.03 ENERGY: 1173 2950.3903 4112.1815 5868.8023 15.7134 -104400.5425 5011.4193 0.0000 0.0000 0.0000 -86442.0357 0.0000 -86442.0357 -86442.0357 0.0000 -1782.3462 -1717.3697 389376.0663 -1782.3462 -1717.3697 PRESSURE: 1174 -1859.24 -22.4123 -2.80002 -22.4123 -1804.05 119.091 -2.80002 119.091 -1737.04 GPRESSURE: 1174 -1756.83 -20.2062 8.75767 -5.55832 -1728.49 121.504 9.38898 125.815 -1665.51 ENERGY: 1174 2957.8609 4113.3103 5867.4832 15.8623 -104438.8086 5024.7617 0.0000 0.0000 0.0000 -86459.5302 0.0000 -86459.5302 -86459.5302 0.0000 -1800.1107 -1716.9427 389376.0663 -1800.1107 -1716.9427 PRESSURE: 1175 -1945.91 -30.3232 -1.68046 -30.3232 -1837.37 119.991 -1.68046 119.991 -1791.55 GPRESSURE: 1175 -1778.29 -19.4773 9.76095 -1.9122 -1706.75 126.064 9.05671 124.183 -1665.9 ENERGY: 1175 2998.6930 4125.1378 5865.1360 16.3150 -104516.7431 5055.3195 0.0000 0.0000 0.0000 -86456.1418 0.0000 -86456.1418 -86456.1418 0.0000 -1858.2754 -1716.9794 389376.0663 -1858.2754 -1716.9794 LINE MINIMIZER BRACKET: DX 0.000337692 0.000675384 DU -17.4945 3.38839 DUDX -70841.4 -33061.3 43531.7 PRESSURE: 1176 -1893.01 -25.6646 -2.2952 -25.6646 -1814.54 119.448 -2.2952 119.448 -1757.51 GPRESSURE: 1176 -1765.92 -19.6817 9.15306 -3.7537 -1718.8 123.475 9.20858 125.087 -1665.82 ENERGY: 1176 2971.3198 4116.8805 5866.4168 16.0333 -104472.4377 5037.3819 0.0000 0.0000 0.0000 -86464.4054 0.0000 -86464.4054 -86464.4054 0.0000 -1821.6855 -1716.8466 389376.0663 -1821.6855 -1716.8466 LINE MINIMIZER BRACKET: DX 0.0002932 0.000382185 DU -4.87523 8.26362 DUDX -33061.3 0.198485 43531.7 LINE MINIMIZER REDUCING GRADIENT FROM 96020.7 TO 96.0207 PRESSURE: 1177 -1862.36 -28.6597 2.55436 -28.6597 -1810.99 118.806 2.55436 118.806 -1744.37 GPRESSURE: 1177 -1752.96 -23.1928 12.7337 -7.19439 -1725.42 125.612 11.9494 123.781 -1663.87 ENERGY: 1177 2963.8596 4113.9193 5865.1472 16.1667 -104500.5844 5047.9753 0.0000 0.0000 0.0000 -86493.5163 0.0000 -86493.5163 -86493.5163 0.0000 -1805.9070 -1714.0818 389376.0663 -1805.9070 -1714.0818 PRESSURE: 1178 -1838.64 -31.6852 7.50952 -31.6852 -1814.34 118.264 7.50952 118.264 -1737.19 GPRESSURE: 1178 -1740.14 -26.7951 16.4567 -10.7343 -1732.07 127.767 14.8421 122.528 -1661.78 ENERGY: 1178 2962.4668 4113.8287 5863.9717 16.3439 -104529.0995 5059.6932 0.0000 0.0000 0.0000 -86512.7951 0.0000 -86512.7951 -86512.7951 0.0000 -1796.7236 -1711.3304 389376.0663 -1796.7236 -1711.3304 PRESSURE: 1179 -1811.77 -37.8377 17.4133 -37.8377 -1841.27 117.505 17.4133 117.505 -1740.88 GPRESSURE: 1179 -1714.65 -34.26 24.0795 -18.1367 -1745.09 132.147 20.7614 120.22 -1657.36 ENERGY: 1179 2977.8073 4122.2785 5861.9027 16.8298 -104587.1364 5086.6071 0.0000 0.0000 0.0000 -86521.7109 0.0000 -86521.7109 -86521.7109 0.0000 -1797.9722 -1705.6961 389376.0663 -1797.9722 -1705.6961 PRESSURE: 1180 -1840.42 -51.2661 38.4195 -51.2661 -1976.06 117.059 38.4195 117.059 -1819.91 GPRESSURE: 1180 -1664.06 -50.9496 41.2117 -34.7291 -1769.94 141.144 34.3789 116.463 -1646.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 3081.3194 4173.7245 5858.8794 18.3319 -104707.7312 5155.3127 0.0000 0.0000 0.0000 -86420.1633 0.0000 -86420.1633 -86420.1633 0.0000 -1878.7966 -1693.5365 389376.0663 -1878.7966 -1693.5365 LINE MINIMIZER BRACKET: DX 0.000707433 0.00141487 DU -8.9158 101.548 DUDX -40471.3 15292.7 129065 PRESSURE: 1181 -1816.46 -36.1597 14.7206 -36.1597 -1831.24 117.654 14.7206 117.654 -1737.47 GPRESSURE: 1181 -1721.67 -32.2009 21.9926 -16.091 -1741.6 130.918 19.147 120.802 -1658.61 ENERGY: 1181 2971.1999 4118.8165 5862.4325 16.6792 -104571.1189 5078.7589 0.0000 0.0000 0.0000 -86523.2319 0.0000 -86523.2319 -86523.2319 0.0000 -1795.0586 -1707.2919 389376.0663 -1795.0586 -1707.2919 LINE MINIMIZER BRACKET: DX 0.000513522 0.000193911 DU -10.4367 1.52094 DUDX -40471.3 -37.8685 15292.7 LINE MINIMIZER REDUCING GRADIENT FROM 91195.2 TO 91.1952 PRESSURE: 1182 -1768.48 -28.3874 15.1546 -28.3874 -1775.18 133.925 15.1546 133.925 -1689.3 GPRESSURE: 1182 -1720.71 -30.1188 21.924 -12.9005 -1730.29 139.52 14.0045 128.325 -1646.49 ENERGY: 1182 2956.4311 4115.5367 5860.3481 16.5980 -104616.9423 5100.3532 0.0000 0.0000 0.0000 -86567.6752 0.0000 -86567.6752 -86567.6752 0.0000 -1744.3226 -1699.1645 389376.0663 -1744.3226 -1699.1645 PRESSURE: 1183 -1747.58 -19.8281 15.0494 -19.8281 -1744.88 150.965 15.0494 150.965 -1664.59 GPRESSURE: 1183 -1720.35 -28.0572 21.6618 -9.70843 -1719.06 148.541 8.69485 136.445 -1635.12 ENERGY: 1183 2968.5645 4123.1232 5858.5932 16.5785 -104664.1963 5126.1920 0.0000 0.0000 0.0000 -86571.1449 0.0000 -86571.1449 -86571.1449 0.0000 -1719.0201 -1691.5106 389376.0663 -1719.0201 -1691.5106 PRESSURE: 1184 -1785.5 -1.03584 13.3064 -1.03584 -1762.62 187.459 13.3064 187.459 -1683.77 GPRESSURE: 1184 -1720.23 -24.5165 21.0152 -3.83796 -1697.43 168.264 -2.08592 154.846 -1612.9 ENERGY: 1184 3073.1994 4171.1184 5856.0565 16.7244 -104762.8223 5191.4461 0.0000 0.0000 0.0000 -86454.2775 0.0000 -86454.2775 -86454.2775 0.0000 -1743.9621 -1676.8525 389376.0663 -1743.9621 -1676.8525 LINE MINIMIZER BRACKET: DX 0.000712598 0.0014252 DU -3.46969 116.867 DUDX -33626.3 23952.9 140587 PRESSURE: 1185 -1752.97 -23.4767 15.1841 -23.4767 -1754.3 143.842 15.1841 143.842 -1672.02 GPRESSURE: 1185 -1720.42 -28.9124 21.8119 -11.039 -1723.68 144.789 10.9419 133.042 -1639.76 ENERGY: 1185 2960.2718 4118.6456 5859.2823 16.5791 -104644.3618 5114.9280 0.0000 0.0000 0.0000 -86574.6550 0.0000 -86574.6550 -86574.6550 0.0000 -1726.4293 -1694.6198 389376.0663 -1726.4293 -1694.6198 LINE MINIMIZER BRACKET: DX 0.000416491 0.000296107 DU -6.97978 3.51009 DUDX -33626.3 2.66994 23952.9 LINE MINIMIZER REDUCING GRADIENT FROM 97814 TO 97.814 PRESSURE: 1186 -1721.53 -26.4423 17.5952 -26.4423 -1721.65 143.303 17.5952 143.303 -1657.16 GPRESSURE: 1186 -1702.78 -31.2254 21.0621 -11.6824 -1705.32 145.277 5.61004 131.822 -1632.82 ENERGY: 1186 2955.0142 4118.8861 5857.1541 16.0626 -104701.9735 5135.6516 0.0000 0.0000 0.0000 -86619.2048 0.0000 -86619.2048 -86619.2048 0.0000 -1700.1146 -1680.3078 389376.0663 -1700.1146 -1680.3078 PRESSURE: 1187 -1721.13 -29.9712 19.7688 -29.9712 -1715.68 142.41 19.7688 142.41 -1666.86 GPRESSURE: 1187 -1687.65 -34.1323 19.7867 -12.8548 -1686.82 145.486 -0.180409 130.321 -1626.26 ENERGY: 1187 2976.7954 4131.8807 5855.4058 15.8811 -104761.0751 5160.8027 0.0000 0.0000 0.0000 -86620.3094 0.0000 -86620.3094 -86620.3094 0.0000 -1701.2255 -1666.9085 389376.0663 -1701.2255 -1666.9085 PRESSURE: 1188 -1811.31 -37.9823 23.0341 -37.9823 -1784.59 139.349 23.0341 139.349 -1759.14 GPRESSURE: 1188 -1663.09 -41.2866 15.5537 -16.4509 -1649.58 145.331 -13.3483 126.706 -1613.2 ENERGY: 1188 3101.6254 4195.9046 5852.9810 16.4734 -104883.5949 5225.2514 0.0000 0.0000 0.0000 -86491.3591 0.0000 -86491.3591 -86491.3591 0.0000 -1785.0128 -1641.9557 389376.0663 -1785.0128 -1641.9557 LINE MINIMIZER BRACKET: DX 0.00067741 0.00135482 DU -1.1046 128.95 DUDX -33635 30470.4 160389 PRESSURE: 1189 -1717.49 -28.2802 18.7841 -28.2802 -1715.1 142.886 18.7841 142.886 -1659.16 GPRESSURE: 1189 -1694.55 -32.7355 20.467 -12.28 -1695.54 145.417 2.6369 131.075 -1629.29 ENERGY: 1189 2963.1001 4124.1220 5856.1891 15.9264 -104732.8021 5148.3024 0.0000 0.0000 0.0000 -86625.1621 0.0000 -86625.1621 -86625.1621 0.0000 -1697.2499 -1673.1266 389376.0663 -1697.2499 -1673.1266 LINE MINIMIZER BRACKET: DX 0.00035591 0.0003215 DU -5.95733 4.85273 DUDX -33635 26.0446 30470.4 LINE MINIMIZER REDUCING GRADIENT FROM 93931.6 TO 93.9316 PRESSURE: 1190 -1716.62 -31.3271 17.3762 -31.3271 -1730.36 142.749 17.3762 142.749 -1678.24 GPRESSURE: 1190 -1682.82 -32.2993 21.5788 -10.5262 -1691.35 152.404 1.27744 134.482 -1634.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 2965.4425 4128.1346 5854.0969 15.6746 -104800.0628 5167.7334 0.0000 0.0000 0.0000 -86668.9808 0.0000 -86668.9808 -86668.9808 0.0000 -1708.4083 -1669.5385 389376.0663 -1708.4083 -1669.5385 PRESSURE: 1191 -1743.52 -35.1344 15.7363 -35.1344 -1773.21 142.693 15.7363 142.693 -1721.5 GPRESSURE: 1191 -1672.22 -32.6117 23.1211 -9.63469 -1687.73 159.64 0.269337 138.002 -1638.91 ENERGY: 1191 2993.8483 4143.6115 5852.3708 15.7392 -104868.7470 5191.4889 0.0000 0.0000 0.0000 -86671.6884 0.0000 -86671.6884 -86671.6884 0.0000 -1746.0795 -1666.2882 389376.0663 -1746.0795 -1666.2882 PRESSURE: 1192 -1880.65 -43.7933 11.7343 -43.7933 -1940.4 142.822 11.7343 142.822 -1880.38 GPRESSURE: 1192 -1653.98 -34.5658 27.2705 -9.73768 -1680.85 175.177 -0.937911 145.808 -1645.29 ENERGY: 1192 3131.4231 4208.4429 5849.9924 16.9563 -105010.2914 5252.7626 0.0000 0.0000 0.0000 -86550.7141 0.0000 -86550.7141 -86550.7141 0.0000 -1900.4775 -1660.0410 389376.0663 -1900.4775 -1660.0410 LINE MINIMIZER BRACKET: DX 0.000682883 0.00136577 DU -2.70755 120.974 DUDX -34165.7 26407.6 151632 PRESSURE: 1193 -1728.41 -33.4451 16.4597 -33.4451 -1751.27 142.735 16.4597 142.735 -1699.67 GPRESSURE: 1193 -1676.7 -32.4355 22.3826 -9.96393 -1689.31 156.485 0.651948 136.482 -1637 ENERGY: 1193 2978.2655 4135.4817 5853.0765 15.6701 -104838.7158 5180.6201 0.0000 0.0000 0.0000 -86675.6020 0.0000 -86675.6020 -86675.6020 0.0000 -1726.4525 -1667.6705 389376.0663 -1726.4525 -1667.6705 LINE MINIMIZER BRACKET: DX 0.000386014 0.000296869 DU -6.62116 3.91361 DUDX -34165.7 -51.8454 26407.6 LINE MINIMIZER REDUCING GRADIENT FROM 95035.7 TO 95.0357 PRESSURE: 1194 -1704.04 -28.756 26.3695 -28.756 -1755.67 139.791 26.3695 139.791 -1690.24 GPRESSURE: 1194 -1662.53 -28.4221 33.7206 -6.93627 -1693.06 153.98 12.3999 131.065 -1633.83 ENERGY: 1194 2974.7650 4132.3712 5850.8831 15.6217 -104892.9553 5198.7174 0.0000 0.0000 0.0000 -86720.5968 0.0000 -86720.5968 -86720.5968 0.0000 -1716.6518 -1663.1396 389376.0663 -1716.6518 -1663.1396 PRESSURE: 1195 -1707.34 -24.25 36.3179 -24.25 -1787.12 137.43 36.3179 137.43 -1705.47 GPRESSURE: 1195 -1649.37 -24.4302 45.0622 -4.05942 -1696.4 151.58 24.0401 125.709 -1630.76 ENERGY: 1195 2994.9176 4139.0606 5849.0605 15.7460 -104948.8259 5221.1293 0.0000 0.0000 0.0000 -86728.9119 0.0000 -86728.9119 -86728.9119 0.0000 -1733.3075 -1658.8442 389376.0663 -1733.3075 -1658.8442 PRESSURE: 1196 -1796.71 -15.8232 55.8405 -15.8232 -1930.3 134.04 55.8405 134.04 -1808.28 GPRESSURE: 1196 -1625.32 -16.6514 67.302 1.09928 -1701.29 146.929 46.4858 115.119 -1623.1 ENERGY: 1196 3105.8359 4182.0498 5846.5475 16.4841 -105065.1569 5279.7636 0.0000 0.0000 0.0000 -86634.4759 0.0000 -86634.4759 -86634.4759 0.0000 -1845.0993 -1649.8999 389376.0663 -1845.0993 -1649.8999 LINE MINIMIZER BRACKET: DX 0.000669309 0.00133862 DU -8.31508 94.436 DUDX -39967.8 15085.7 126861 PRESSURE: 1197 -1703.76 -25.4 33.675 -25.4 -1775.8 137.989 33.675 137.989 -1698.93 GPRESSURE: 1197 -1652.96 -25.4514 42.0368 -4.76261 -1695.52 152.192 20.9462 127.136 -1631.68 ENERGY: 1197 2987.0507 4136.2479 5849.5229 15.6951 -104933.3926 5214.5447 0.0000 0.0000 0.0000 -86730.3312 0.0000 -86730.3312 -86730.3312 0.0000 -1726.1631 -1660.0547 389376.0663 -1726.1631 -1660.0547 LINE MINIMIZER BRACKET: DX 0.000485788 0.000183521 DU -9.73439 1.41931 DUDX -39967.8 -32.3664 15085.7 LINE MINIMIZER REDUCING GRADIENT FROM 96421.5 TO 96.4215 PRESSURE: 1198 -1664.07 -26.5932 43.5866 -26.5932 -1754.17 135.881 43.5866 135.881 -1682.73 GPRESSURE: 1198 -1642.15 -29.6699 44.6924 -11.4025 -1700.69 153.858 25.1501 125.999 -1642.01 ENERGY: 1198 2974.0425 4128.8240 5847.3016 15.6354 -104971.0588 5230.5459 0.0000 0.0000 0.0000 -86774.7093 0.0000 -86774.7093 -86774.7093 0.0000 -1700.3242 -1661.6164 389376.0663 -1700.3242 -1661.6164 PRESSURE: 1199 -1653.11 -26.9152 53.2727 -26.9152 -1759.95 134.063 53.2727 134.063 -1690.67 GPRESSURE: 1199 -1631.96 -33.5395 47.3912 -17.8196 -1705.97 155.619 29.4688 124.99 -1651.95 ENERGY: 1199 2986.1384 4130.7768 5845.4474 15.6971 -105010.4262 5250.9768 0.0000 0.0000 0.0000 -86781.3898 0.0000 -86781.3898 -86781.3898 0.0000 -1701.2431 -1663.2921 389376.0663 -1701.2431 -1663.2921 PRESSURE: 1200 -1717.17 -24.8872 71.7341 -24.8872 -1852.17 130.74 71.7341 130.74 -1777.72 GPRESSURE: 1200 -1613.11 -40.3277 52.8459 -30.1525 -1715.19 159.122 38.281 123.081 -1669.12 TIMING: 1200 CPU: 200.62, 0.161118/step Wall: 200.62, 0.161118/step, 0.125314 hours remaining, 2581.238281 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: 1200 3087.0077 4162.7776 5842.7854 16.1868 -105093.7035 5305.8995 0.0000 0.0000 0.0000 -86679.0464 0.0000 -86679.0464 -86679.0464 0.0000 -1782.3545 -1665.8070 389376.0663 -1782.3545 -1665.8070 LINE MINIMIZER BRACKET: DX 0.000656021 0.00131204 DU -6.68044 102.343 DUDX -38900.8 19115.1 138310 PRESSURE: 1201 -1653.56 -26.908 50.1938 -26.908 -1755.01 134.679 50.1938 134.679 -1685.45 GPRESSURE: 1201 -1635.26 -32.3155 46.5657 -15.7506 -1704.19 155.088 28.099 125.352 -1648.78 ENERGY: 1201 2979.4207 4129.1098 5846.0126 15.6636 -104997.3961 5243.8153 0.0000 0.0000 0.0000 -86783.3742 0.0000 -86783.3742 -86783.3742 0.0000 -1698.0074 -1662.7400 389376.0663 -1698.0074 -1662.7400 LINE MINIMIZER BRACKET: DX 0.000442018 0.000214003 DU -8.66484 1.9844 DUDX -38900.8 110.262 19115.1 PRESSURE: 1202 -1654 -26.9112 49.5692 -26.9112 -1754.37 134.785 49.5692 134.785 -1684.67 GPRESSURE: 1202 -1635.91 -32.076 46.4074 -15.3363 -1703.84 154.954 27.8325 125.407 -1648.09 ENERGY: 1202 2978.3684 4128.8897 5846.1341 15.6583 -104994.7132 5242.3965 0.0000 0.0000 0.0000 -86783.2662 0.0000 -86783.2662 -86783.2662 0.0000 -1697.6788 -1662.6121 389376.0663 -1697.6788 -1662.6121 LINE MINIMIZER BRACKET: DX 4.42018e-05 0.000214003 DU -0.107977 1.9844 DUDX -3803.87 110.262 19115.1 PRESSURE: 1203 -1653.62 -26.9108 50.1365 -26.9108 -1754.93 134.69 50.1365 134.69 -1685.37 GPRESSURE: 1203 -1635.34 -32.2937 46.5545 -15.7118 -1704.15 155.075 28.0766 125.357 -1648.71 ENERGY: 1203 2979.3103 4129.0859 5846.0247 15.6630 -104997.1315 5243.6725 0.0000 0.0000 0.0000 -86783.3751 0.0000 -86783.3751 -86783.3751 0.0000 -1697.9731 -1662.7317 389376.0663 -1697.9731 -1662.7317 LINE MINIMIZER BRACKET: DX 3.97816e-05 4.42018e-06 DU -0.108915 0.00093829 DUDX -3803.87 -280.949 110.262 PRESSURE: 1204 -1653.6 -26.9097 50.1522 -26.9097 -1754.96 134.689 50.1522 134.689 -1685.4 GPRESSURE: 1204 -1635.31 -32.2991 46.5566 -15.7227 -1704.16 155.081 28.0823 125.357 -1648.73 ENERGY: 1204 2979.3416 4129.0926 5846.0212 15.6632 -104997.2093 5243.7132 0.0000 0.0000 0.0000 -86783.3774 0.0000 -86783.3774 -86783.3774 0.0000 -1697.9851 -1662.7364 389376.0663 -1697.9851 -1662.7364 LINE MINIMIZER BRACKET: DX 1.25891e-06 3.16127e-06 DU -0.00233503 0.00327332 DUDX -280.949 -169.509 110.262 PRESSURE: 1205 -1653.6 -26.9074 50.1574 -26.9074 -1754.96 134.687 50.1574 134.687 -1685.4 GPRESSURE: 1205 -1635.31 -32.2982 46.5585 -15.7232 -1704.16 155.081 28.085 125.356 -1648.74 ENERGY: 1205 2979.3495 4129.0943 5846.0203 15.6632 -104997.2292 5243.7234 0.0000 0.0000 0.0000 -86783.3784 0.0000 -86783.3784 -86783.3784 0.0000 -1697.9886 -1662.7379 389376.0663 -1697.9886 -1662.7379 LINE MINIMIZER BRACKET: DX 3.16127e-07 2.84514e-06 DU -0.000975229 0.00424855 DUDX -169.509 -141.536 110.262 PRESSURE: 1206 -1653.6 -26.9061 50.1568 -26.9061 -1754.97 134.685 50.1568 134.685 -1685.41 GPRESSURE: 1206 -1635.3 -32.2988 46.555 -15.7245 -1704.17 155.08 28.0824 125.354 -1648.75 ENERGY: 1206 2979.3566 4129.0959 5846.0196 15.6633 -104997.2466 5243.7326 0.0000 0.0000 0.0000 -86783.3788 0.0000 -86783.3788 -86783.3788 0.0000 -1697.9911 -1662.7388 389376.0663 -1697.9911 -1662.7388 LINE MINIMIZER BRACKET: DX 2.84514e-07 2.56063e-06 DU -0.000337602 0.00458616 DUDX -141.536 -116.425 110.262 PRESSURE: 1207 -1653.59 -26.9047 50.1606 -26.9047 -1754.97 134.684 50.1606 134.684 -1685.41 GPRESSURE: 1207 -1635.3 -32.2987 46.5562 -15.7255 -1704.17 155.08 28.0842 125.353 -1648.75 ENERGY: 1207 2979.3630 4129.0973 5846.0189 15.6633 -104997.2601 5243.7408 0.0000 0.0000 0.0000 -86783.3769 0.0000 -86783.3769 -86783.3769 0.0000 -1697.9912 -1662.7374 389376.0663 -1697.9912 -1662.7374 LINE MINIMIZER BRACKET: DX 2.84514e-07 2.56063e-07 DU -0.000337602 0.00188721 DUDX -141.536 -116.425 -93.7824 PRESSURE: 1208 -1653.6 -26.9061 50.1568 -26.9061 -1754.97 134.685 50.1568 134.685 -1685.41 GPRESSURE: 1208 -1635.3 -32.2988 46.555 -15.7246 -1704.17 155.08 28.0824 125.354 -1648.75 ENERGY: 1208 2979.3566 4129.0959 5846.0196 15.6633 -104997.2466 5243.7326 0.0000 0.0000 0.0000 -86783.3788 0.0000 -86783.3788 -86783.3788 0.0000 -1697.9911 -1662.7388 389376.0663 -1697.9911 -1662.7388 LINE MINIMIZER REDUCING GRADIENT FROM 95595.5 TO 95.5955 PRESSURE: 1209 -1663.67 -15.5435 44.432 -15.5435 -1733.26 140.975 44.432 140.975 -1683.49 GPRESSURE: 1209 -1644.54 -24.1053 42.2478 -9.90318 -1696.08 162.726 26.015 130.863 -1655.25 ENERGY: 1209 2971.1053 4123.5764 5843.6581 15.4953 -105041.0725 5260.3136 0.0000 0.0000 0.0000 -86826.9239 0.0000 -86826.9239 -86826.9239 0.0000 -1693.4749 -1665.2905 389376.0663 -1693.4749 -1665.2905 PRESSURE: 1210 -1702.26 -4.48197 38.1934 -4.48197 -1738.26 147.187 38.1934 147.187 -1705.87 GPRESSURE: 1210 -1655.13 -16.1678 37.7266 -4.44941 -1688.61 170.516 23.72 136.524 -1661.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 2988.1873 4127.3599 5841.6657 15.4634 -105086.4371 5281.2201 0.0000 0.0000 0.0000 -86832.5407 0.0000 -86832.5407 -86832.5407 0.0000 -1715.4660 -1668.5388 389376.0663 -1715.4660 -1668.5388 PRESSURE: 1211 -1864.36 17.3911 24.1819 17.3911 -1826.92 158.788 24.1819 158.788 -1821.88 GPRESSURE: 1211 -1679.43 -0.70486 27.9303 5.71003 -1673.85 186.127 18.4188 147.86 -1673.41 ENERGY: 1211 3100.8354 4162.6590 5838.7527 15.7773 -105180.8610 5336.7144 0.0000 0.0000 0.0000 -86726.1222 0.0000 -86726.1222 -86726.1222 0.0000 -1837.7217 -1675.5652 389376.0663 -1837.7217 -1675.5652 LINE MINIMIZER BRACKET: DX 0.000650984 0.00130197 DU -5.61686 106.419 DUDX -37603.3 21258.1 143087 PRESSURE: 1212 -1685.24 -8.45166 40.5079 -8.45166 -1733.35 144.986 40.5079 144.986 -1695.04 GPRESSURE: 1212 -1651.18 -19.0284 39.3969 -6.40917 -1691.12 167.728 24.5956 134.488 -1659.43 ENERGY: 1212 2979.1779 4124.9510 5842.3326 15.4597 -105070.0584 5273.2796 0.0000 0.0000 0.0000 -86834.8577 0.0000 -86834.8577 -86834.8577 0.0000 -1704.5441 -1667.2451 389376.0663 -1704.5441 -1667.2451 LINE MINIMIZER BRACKET: DX 0.000419462 0.000231521 DU -7.93384 2.31698 DUDX -37603.3 200.052 21258.1 PRESSURE: 1213 -1682.58 -9.17775 40.8824 -9.17775 -1732.88 144.611 40.8824 144.611 -1693.5 GPRESSURE: 1213 -1650.52 -19.5506 39.6584 -6.77357 -1691.65 167.248 24.7146 134.148 -1659.07 ENERGY: 1213 2977.8937 4124.6400 5842.4583 15.4608 -105067.1755 5271.9011 0.0000 0.0000 0.0000 -86834.8216 0.0000 -86834.8216 -86834.8216 0.0000 -1702.9866 -1667.0815 389376.0663 -1702.9866 -1667.0815 LINE MINIMIZER BRACKET: DX 4.19462e-05 0.000231521 DU -0.0361075 2.31698 DUDX -3598.52 200.052 21258.1 PRESSURE: 1214 -1684.96 -8.51812 40.5391 -8.51812 -1733.29 144.948 40.5391 144.948 -1694.87 GPRESSURE: 1214 -1651.11 -19.0754 39.4164 -6.43926 -1691.17 167.679 24.6023 134.453 -1659.38 ENERGY: 1214 2979.0447 4124.9181 5842.3451 15.4598 -105069.7580 5273.1409 0.0000 0.0000 0.0000 -86834.8494 0.0000 -86834.8494 -86834.8494 0.0000 -1704.3718 -1667.2171 389376.0663 -1704.3718 -1667.2171 LINE MINIMIZER BRACKET: DX 4.19462e-06 0.000231521 DU -0.00828675 2.31698 DUDX -179.995 200.052 21258.1 PRESSURE: 1215 -1685.21 -8.46006 40.5129 -8.46006 -1733.35 144.983 40.5129 144.983 -1695.03 GPRESSURE: 1215 -1651.17 -19.0351 39.4007 -6.41388 -1691.13 167.723 24.5982 134.485 -1659.43 ENERGY: 1215 2979.1645 4124.9477 5842.3338 15.4597 -105070.0303 5273.2657 0.0000 0.0000 0.0000 -86834.8589 0.0000 -86834.8589 -86834.8589 0.0000 -1704.5288 -1667.2444 389376.0663 -1704.5288 -1667.2444 LINE MINIMIZER BRACKET: DX 3.77516e-06 4.19462e-07 DU -0.00945817 0.00117142 DUDX -179.995 162.009 200.052 PRESSURE: 1216 -1685.18 -8.46277 40.514 -8.46277 -1733.34 144.978 40.514 144.978 -1695.01 GPRESSURE: 1216 -1651.16 -19.036 39.4007 -6.41349 -1691.13 167.717 24.5973 134.48 -1659.42 ENERGY: 1216 2979.1525 4124.9447 5842.3350 15.4597 -105069.9999 5273.2532 0.0000 0.0000 0.0000 -86834.8548 0.0000 -86834.8548 -86834.8548 0.0000 -1704.5099 -1667.2385 389376.0663 -1704.5099 -1667.2385 LINE MINIMIZER BRACKET: DX 3.77516e-07 4.19462e-07 DU -0.00406019 0.00117142 DUDX 127.848 162.009 200.052 PRESSURE: 1217 -1685.21 -8.46006 40.5129 -8.46006 -1733.35 144.983 40.5129 144.983 -1695.03 GPRESSURE: 1217 -1651.17 -19.0351 39.4007 -6.41388 -1691.13 167.723 24.5982 134.485 -1659.43 ENERGY: 1217 2979.1645 4124.9477 5842.3338 15.4597 -105070.0303 5273.2657 0.0000 0.0000 0.0000 -86834.8589 0.0000 -86834.8589 -86834.8589 0.0000 -1704.5288 -1667.2444 389376.0663 -1704.5288 -1667.2444 LINE MINIMIZER REDUCING GRADIENT FROM 103451 TO 103.451 PRESSURE: 1218 -1699.21 -8.49799 34.5313 -8.49799 -1761.97 135.894 34.5313 135.894 -1717.42 GPRESSURE: 1218 -1631.28 -18.5861 38.256 -10.7977 -1701.36 156.396 27.8066 122.303 -1663.19 ENERGY: 1218 2979.2440 4120.5059 5839.9062 15.3407 -105122.8384 5290.6295 0.0000 0.0000 0.0000 -86877.2120 0.0000 -86877.2120 -86877.2120 0.0000 -1726.1993 -1665.2767 389376.0663 -1726.1993 -1665.2767 PRESSURE: 1219 -1742.78 -8.71415 27.8214 -8.71415 -1820.64 127.491 27.8214 127.491 -1766.93 GPRESSURE: 1219 -1611.77 -18.0777 36.9532 -15.1294 -1712.09 145.417 30.8546 110.517 -1666.66 ENERGY: 1219 3008.3930 4126.6238 5837.9131 15.3808 -105177.3085 5312.7458 0.0000 0.0000 0.0000 -86876.2520 0.0000 -86876.2520 -86876.2520 0.0000 -1776.7831 -1663.5090 389376.0663 -1776.7831 -1663.5090 LINE MINIMIZER BRACKET: DX 0.000617606 0.000617606 DU -42.3532 0.959974 DUDX -103451 -33682.4 37011.7 PRESSURE: 1220 -1716.25 -8.59202 31.3928 -8.59202 -1786.3 131.812 31.3928 131.812 -1737.65 GPRESSURE: 1220 -1621.83 -18.3714 37.6316 -12.8802 -1706.47 151.125 29.2562 116.638 -1664.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 2989.5232 4122.1118 5838.8988 15.3405 -105148.6274 5300.5971 0.0000 0.0000 0.0000 -86882.1561 0.0000 -86882.1561 -86882.1561 0.0000 -1746.7366 -1664.3790 389376.0663 -1746.7366 -1664.3790 LINE MINIMIZER BRACKET: DX 0.000295181 0.000322425 DU -4.94411 5.90409 DUDX -33682.4 -37.1959 37011.7 LINE MINIMIZER REDUCING GRADIENT FROM 76800.5 TO 76.8005 PRESSURE: 1221 -1710.66 -7.87403 34.0108 -7.87403 -1775.37 129.354 34.0108 129.354 -1735.97 GPRESSURE: 1221 -1621.57 -15.6861 38.343 -13.6428 -1701.83 149.269 32.3499 114.885 -1669.48 ENERGY: 1221 2986.2524 4118.0042 5837.7632 15.2893 -105169.1604 5306.0766 0.0000 0.0000 0.0000 -86905.7747 0.0000 -86905.7747 -86905.7747 0.0000 -1740.6674 -1664.2936 389376.0663 -1740.6674 -1664.2936 PRESSURE: 1222 -1710.61 -7.31361 36.6053 -7.31361 -1769.85 126.894 36.6053 126.894 -1739.21 GPRESSURE: 1222 -1621.41 -13.0858 39.0092 -14.4944 -1696.94 147.392 35.4336 113.132 -1674.07 ENERGY: 1222 2987.4061 4116.0089 5836.7170 15.2610 -105189.9350 5312.4029 0.0000 0.0000 0.0000 -86922.1392 0.0000 -86922.1392 -86922.1392 0.0000 -1739.8892 -1664.1399 389376.0663 -1739.8892 -1664.1399 PRESSURE: 1223 -1727.13 -6.50399 41.7413 -6.50399 -1775.48 122.176 41.7413 122.176 -1760.54 GPRESSURE: 1223 -1621.2 -7.99708 40.2484 -16.3223 -1686.97 143.797 41.6682 109.875 -1683.2 ENERGY: 1223 3002.9754 4118.3495 5834.8973 15.2740 -105232.4185 5327.6414 0.0000 0.0000 0.0000 -86933.2810 0.0000 -86933.2810 -86933.2810 0.0000 -1754.3836 -1663.7894 389376.0663 -1754.3836 -1663.7894 PRESSURE: 1224 -1826.86 -5.61493 51.3899 -5.61493 -1852.11 113.214 51.3899 113.214 -1862.47 GPRESSURE: 1224 -1620.87 2.25612 41.9961 -19.9679 -1665.1 136.982 53.985 103.986 -1701.19 ENERGY: 1224 3087.6835 4148.2371 5832.3615 15.5842 -105320.9625 5368.8845 0.0000 0.0000 0.0000 -86868.2117 0.0000 -86868.2117 -86868.2117 0.0000 -1847.1482 -1662.3872 389376.0663 -1847.1482 -1662.3872 LINE MINIMIZER BRACKET: DX 0.000708099 0.0014162 DU -11.1418 65.0693 DUDX -36112.1 4719.71 87775.5 PRESSURE: 1225 -1724.1 -6.56442 41.1491 -6.56442 -1773.74 122.734 41.1491 122.734 -1757.07 GPRESSURE: 1225 -1621.23 -8.56502 40.1043 -16.0903 -1688.18 144.226 40.94 110.262 -1682.15 ENERGY: 1225 3000.2754 4117.6492 5835.0885 15.2678 -105227.4711 5325.7049 0.0000 0.0000 0.0000 -86933.4854 0.0000 -86933.4854 -86933.4854 0.0000 -1751.6382 -1663.8524 389376.0663 -1751.6382 -1663.8524 LINE MINIMIZER BRACKET: DX 0.000626406 8.16938e-05 DU -11.3462 0.204405 DUDX -36112.1 -5.97791 4719.71 LINE MINIMIZER REDUCING GRADIENT FROM 89427.7 TO 89.4277 PRESSURE: 1226 -1690.81 -4.21801 40.1763 -4.21801 -1732.47 126.893 40.1763 126.893 -1739.99 GPRESSURE: 1226 -1610.59 -5.39664 37.4193 -16.9747 -1678.71 144.987 40.6809 113.615 -1684.24 ENERGY: 1226 2991.6175 4113.8951 5833.0263 15.1907 -105264.4695 5337.5792 0.0000 0.0000 0.0000 -86973.1607 0.0000 -86973.1607 -86973.1607 0.0000 -1721.0931 -1657.8477 389376.0663 -1721.0931 -1657.8477 PRESSURE: 1227 -1684.14 -2.47835 38.732 -2.47835 -1716.27 131.246 38.732 131.246 -1745.1 GPRESSURE: 1227 -1601.31 -2.70044 34.5747 -18.3614 -1669.25 146.349 40.3404 117.463 -1685.85 ENERGY: 1227 3006.0124 4119.7882 5831.3355 15.2063 -105302.6526 5353.4582 0.0000 0.0000 0.0000 -86976.8519 0.0000 -86976.8519 -86976.8519 0.0000 -1715.1709 -1652.1369 389376.0663 -1715.1709 -1652.1369 PRESSURE: 1228 -1750.56 -0.399048 34.1215 -0.399048 -1758.05 140.59 34.1215 140.59 -1821.83 GPRESSURE: 1228 -1586.21 1.66032 28.1498 -22.0767 -1649.56 150.927 39.2054 126.636 -1687.4 ENERGY: 1228 3104.5441 4160.5002 5829.0914 15.5233 -105382.6501 5397.9292 0.0000 0.0000 0.0000 -86875.0619 0.0000 -86875.0619 -86875.0619 0.0000 -1776.8127 -1641.0579 389376.0663 -1776.8127 -1641.0579 LINE MINIMIZER BRACKET: DX 0.000643014 0.00128603 DU -3.69128 101.79 DUDX -33688 22296.6 136470 PRESSURE: 1229 -1683.66 -3.09523 39.442 -3.09523 -1719.71 129.522 39.442 129.522 -1740.41 GPRESSURE: 1229 -1604.89 -3.71418 35.8006 -17.7484 -1673 145.765 40.5656 115.904 -1685.27 ENERGY: 1229 2997.5267 4116.2890 5831.9628 15.1889 -105287.3365 5346.6553 0.0000 0.0000 0.0000 -86979.7137 0.0000 -86979.7137 -86979.7137 0.0000 -1714.5920 -1654.3884 389376.0663 -1714.5920 -1654.3884 LINE MINIMIZER BRACKET: DX 0.000387335 0.000255679 DU -6.55306 2.86178 DUDX -33688 -16.298 22296.6 LINE MINIMIZER REDUCING GRADIENT FROM 90361.9 TO 90.3619 PRESSURE: 1230 -1665.09 -4.19915 32.0943 -4.19915 -1680.91 121.06 32.0943 121.06 -1731.36 GPRESSURE: 1230 -1607.39 -6.16057 27.7093 -21.0438 -1659.7 134.04 33.9744 108.857 -1688.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 2988.2408 4115.7223 5830.0408 15.1675 -105323.9267 5357.3415 0.0000 0.0000 0.0000 -87017.4139 0.0000 -87017.4139 -87017.4139 0.0000 -1692.4534 -1651.9458 389376.0663 -1692.4534 -1651.9458 PRESSURE: 1231 -1674.28 -5.62815 23.9023 -5.62815 -1667.67 113.018 23.9023 113.018 -1745.69 GPRESSURE: 1231 -1611.32 -8.78309 19.2286 -24.5557 -1646.24 122.991 27.0709 102.31 -1692.28 ENERGY: 1231 3004.4060 4125.7612 5828.5117 15.2246 -105361.7827 5372.2004 0.0000 0.0000 0.0000 -87015.6787 0.0000 -87015.6787 -87015.6787 0.0000 -1695.8781 -1649.9490 389376.0663 -1695.8781 -1649.9490 LINE MINIMIZER BRACKET: DX 0.000634571 0.000634571 DU -37.7002 1.73521 DUDX -90361.9 -28545.9 33818.4 PRESSURE: 1232 -1665.92 -4.8017 28.3733 -4.8017 -1671.7 117.37 28.3733 117.37 -1735.09 GPRESSURE: 1232 -1609.09 -7.32774 23.7987 -22.6125 -1653.59 128.95 30.7734 105.834 -1690.45 ENERGY: 1232 2992.4547 4118.9808 5829.2943 15.1838 -105341.0959 5363.5936 0.0000 0.0000 0.0000 -87021.5887 0.0000 -87021.5887 -87021.5887 0.0000 -1690.9041 -1651.0404 389376.0663 -1690.9041 -1651.0404 LINE MINIMIZER BRACKET: DX 0.000289549 0.000345022 DU -4.17481 5.91002 DUDX -28545.9 -180.914 33818.4 PRESSURE: 1233 -1666.38 -4.88979 27.9328 -4.88979 -1670.95 116.926 27.9328 116.926 -1735.85 GPRESSURE: 1233 -1609.28 -7.48182 23.3433 -22.8105 -1652.84 128.344 30.406 105.471 -1690.65 ENERGY: 1233 2993.3103 4119.5168 5829.2109 15.1869 -105343.1431 5364.3973 0.0000 0.0000 0.0000 -87021.5211 0.0000 -87021.5211 -87021.5211 0.0000 -1691.0578 -1650.9227 389376.0663 -1691.0578 -1650.9227 LINE MINIMIZER BRACKET: DX 0.000289549 3.45022e-05 DU -4.17481 0.0676321 DUDX -28545.9 -180.914 3208.2 PRESSURE: 1234 -1665.96 -4.81082 28.3288 -4.81082 -1671.61 117.334 28.3288 117.334 -1735.16 GPRESSURE: 1234 -1609.1 -7.34356 23.7527 -22.6325 -1653.5 128.897 30.7358 105.806 -1690.47 ENERGY: 1234 2992.5368 4119.0330 5829.2859 15.1841 -105341.2954 5363.6734 0.0000 0.0000 0.0000 -87021.5821 0.0000 -87021.5821 -87021.5821 0.0000 -1690.9110 -1651.0236 389376.0663 -1690.9110 -1651.0236 LINE MINIMIZER BRACKET: DX 0.000289549 3.45022e-06 DU -4.17481 0.00662116 DUDX -28545.9 -180.914 157.824 PRESSURE: 1235 -1665.93 -4.80362 28.3687 -4.80362 -1671.7 117.366 28.3687 117.366 -1735.1 GPRESSURE: 1235 -1609.09 -7.33027 23.7939 -22.6154 -1653.58 128.944 30.7695 105.83 -1690.45 ENERGY: 1235 2992.4629 4118.9860 5829.2935 15.1838 -105341.1175 5363.6016 0.0000 0.0000 0.0000 -87021.5898 0.0000 -87021.5898 -87021.5898 0.0000 -1690.9064 -1651.0403 389376.0663 -1690.9064 -1651.0403 LINE MINIMIZER BRACKET: DX 3.45022e-07 3.1052e-06 DU -0.0010627 0.00768386 DUDX -180.914 -147.045 157.824 PRESSURE: 1236 -1665.93 -4.80291 28.3642 -4.80291 -1671.69 117.362 28.3642 117.362 -1735.1 GPRESSURE: 1236 -1609.09 -7.33026 23.7893 -22.6157 -1653.57 128.939 30.7655 105.828 -1690.45 ENERGY: 1236 2992.4702 4118.9907 5829.2927 15.1839 -105341.1353 5363.6088 0.0000 0.0000 0.0000 -87021.5890 0.0000 -87021.5890 -87021.5890 0.0000 -1690.9069 -1651.0388 389376.0663 -1690.9069 -1651.0388 LINE MINIMIZER BRACKET: DX 3.45022e-07 3.1052e-07 DU -0.0010627 0.000715028 DUDX -180.914 -147.045 -116.586 PRESSURE: 1237 -1665.93 -4.80362 28.3687 -4.80362 -1671.7 117.366 28.3687 117.366 -1735.1 GPRESSURE: 1237 -1609.09 -7.33027 23.7939 -22.6154 -1653.58 128.944 30.7695 105.83 -1690.45 ENERGY: 1237 2992.4629 4118.9860 5829.2935 15.1838 -105341.1175 5363.6016 0.0000 0.0000 0.0000 -87021.5898 0.0000 -87021.5898 -87021.5898 0.0000 -1690.9064 -1651.0403 389376.0663 -1690.9064 -1651.0403 LINE MINIMIZER REDUCING GRADIENT FROM 78725.5 TO 78.7255 PRESSURE: 1238 -1655.92 -6.29178 29.5146 -6.29178 -1660.89 115.621 29.5146 115.621 -1729.11 GPRESSURE: 1238 -1607.74 -7.41182 23.8582 -22.8723 -1648.05 127.706 31.9155 106.546 -1689.28 ENERGY: 1238 2988.1537 4119.0641 5828.3333 15.1699 -105362.3388 5367.6267 0.0000 0.0000 0.0000 -87043.9910 0.0000 -87043.9910 -87043.9910 0.0000 -1681.9695 -1648.3581 389376.0663 -1681.9695 -1648.3581 PRESSURE: 1239 -1652.05 -7.79356 30.5635 -7.79356 -1655.62 113.925 30.5635 113.925 -1728.48 GPRESSURE: 1239 -1606.78 -7.47748 23.8862 -23.157 -1642.38 126.444 33.0479 107.205 -1688.23 ENERGY: 1239 2988.7539 4121.3684 5827.4565 15.1752 -105383.9195 5372.5436 0.0000 0.0000 0.0000 -87058.6219 0.0000 -87058.6219 -87058.6219 0.0000 -1678.7143 -1645.7949 389376.0663 -1678.7143 -1645.7949 PRESSURE: 1240 -1661.89 -10.8305 32.5687 -10.8305 -1661.59 110.819 32.5687 110.819 -1743.21 GPRESSURE: 1240 -1605.1 -7.55224 24.0908 -23.7945 -1630.48 123.985 35.5306 108.49 -1686.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240 3004.6657 4132.6622 5825.9550 15.2430 -105427.8434 5385.1073 0.0000 0.0000 0.0000 -87064.2102 0.0000 -87064.2102 -87064.2102 0.0000 -1688.8966 -1640.6471 389376.0663 -1688.8966 -1640.6471 PRESSURE: 1241 -1752.7 -16.9537 36.4904 -16.9537 -1739.42 105.984 36.4904 105.984 -1835.55 GPRESSURE: 1241 -1603.25 -7.38858 25.2902 -25.1956 -1604.18 119.607 41.6877 111.246 -1682.46 ENERGY: 1241 3095.8630 4181.9813 5823.9620 15.6086 -105518.8965 5421.6330 0.0000 0.0000 0.0000 -86979.8486 0.0000 -86979.8486 -86979.8486 0.0000 -1775.8888 -1629.9637 389376.0663 -1775.8888 -1629.9637 LINE MINIMIZER BRACKET: DX 0.000671285 0.00134257 DU -5.58834 84.3617 DUDX -31883.2 15146.9 110943 PRESSURE: 1242 -1656.13 -9.83124 31.9247 -9.83124 -1657.29 111.827 31.9247 111.827 -1736.15 GPRESSURE: 1242 -1605.6 -7.52058 23.997 -23.5657 -1634.44 124.814 34.6858 108.129 -1686.95 ENERGY: 1242 2997.3862 4128.0438 5826.4026 15.2128 -105413.5702 5380.6505 0.0000 0.0000 0.0000 -87065.8742 0.0000 -87065.8742 -87065.8742 0.0000 -1683.1925 -1642.3276 389376.0663 -1683.1925 -1642.3276 LINE MINIMIZER BRACKET: DX 0.000454687 0.000216598 DU -7.25229 1.66395 DUDX -31883.2 -66.0347 15146.9 LINE MINIMIZER REDUCING GRADIENT FROM 80358.2 TO 80.3582 PRESSURE: 1243 -1646.5 -14.6335 32.451 -14.6335 -1655.24 113.318 32.451 113.318 -1739.36 GPRESSURE: 1243 -1596.39 -6.91101 24.1318 -22.6141 -1636.54 123.029 37.6819 109.324 -1695.15 ENERGY: 1243 2995.0161 4131.1378 5824.5862 15.3021 -105457.6287 5388.8714 0.0000 0.0000 0.0000 -87102.7151 0.0000 -87102.7151 -87102.7151 0.0000 -1680.3649 -1642.6916 389376.0663 -1680.3649 -1642.6916 PRESSURE: 1244 -1661.2 -18.957 32.613 -18.957 -1676.69 114.985 32.613 114.985 -1763.47 GPRESSURE: 1244 -1588.4 -5.81713 24.2269 -21.2991 -1638.61 121.418 40.7651 110.695 -1703.41 ENERGY: 1244 3012.5448 4142.4342 5823.1038 15.4849 -105502.8074 5400.6759 0.0000 0.0000 0.0000 -87108.5639 0.0000 -87108.5639 -87108.5639 0.0000 -1700.4522 -1643.4725 389376.0663 -1700.4522 -1643.4725 PRESSURE: 1245 -1763.87 -25.9355 32.4819 -25.9355 -1788.25 118.902 32.4819 118.902 -1873.66 GPRESSURE: 1245 -1576.03 -1.78921 25.0198 -17.2789 -1640.84 118.825 47.9603 114.132 -1719.25 ENERGY: 1245 3107.3723 4189.8065 5821.1627 16.1358 -105596.0452 5435.5380 0.0000 0.0000 0.0000 -87026.0298 0.0000 -87026.0298 -87026.0298 0.0000 -1808.5925 -1645.3758 389376.0663 -1808.5925 -1645.3758 LINE MINIMIZER BRACKET: DX 0.000653369 0.00130674 DU -5.84878 82.534 DUDX -32773 14925.9 111787 PRESSURE: 1246 -1654.06 -17.6973 32.5336 -17.6973 -1667.56 114.434 32.5336 114.434 -1753.69 GPRESSURE: 1246 -1590.84 -6.25353 24.1318 -21.7882 -1638.06 121.894 39.7201 110.239 -1700.82 ENERGY: 1246 3004.9332 4138.0194 5823.5308 15.4177 -105488.6172 5396.5947 0.0000 0.0000 0.0000 -87110.1213 0.0000 -87110.1213 -87110.1213 0.0000 -1691.7669 -1643.2400 389376.0663 -1691.7669 -1643.2400 LINE MINIMIZER BRACKET: DX 0.000449158 0.00020421 DU -7.40625 1.55747 DUDX -32773 -10.1223 14925.9 LINE MINIMIZER REDUCING GRADIENT FROM 80532 TO 80.532 PRESSURE: 1247 -1667.47 -15.4115 34.7328 -15.4115 -1640.18 105.266 34.7328 105.266 -1751.62 GPRESSURE: 1247 -1613.81 -4.57152 25.8758 -16.6251 -1625.81 110.141 45.287 101.158 -1714.61 ENERGY: 1247 2999.6168 4137.6099 5821.6467 15.4854 -105524.5264 5404.3477 0.0000 0.0000 0.0000 -87145.8199 0.0000 -87145.8199 -87145.8199 0.0000 -1686.4225 -1651.4063 389376.0663 -1686.4225 -1651.4063 PRESSURE: 1248 -1705.48 -12.9058 36.1565 -12.9058 -1635.66 96.3344 36.1565 96.3344 -1770.81 GPRESSURE: 1248 -1638.23 -2.3384 27.3151 -11.0726 -1612.9 98.3766 50.5886 92.0476 -1728.52 ENERGY: 1248 3016.2963 4144.7018 5820.0542 15.6222 -105561.2549 5415.8061 0.0000 0.0000 0.0000 -87148.7743 0.0000 -87148.7743 -87148.7743 0.0000 -1703.9857 -1659.8856 389376.0663 -1703.9857 -1659.8856 PRESSURE: 1249 -1855.11 -7.23051 37.3258 -7.23051 -1695.4 79.8493 37.3258 79.8493 -1873.78 GPRESSURE: 1249 -1691.2 3.95452 29.9848 1.33635 -1585.27 75.4837 61.1367 74.4923 -1757.38 ENERGY: 1249 3116.2300 4181.4901 5817.7560 16.0882 -105637.7595 5450.3924 0.0000 0.0000 0.0000 -87055.8028 0.0000 -87055.8028 -87055.8028 0.0000 -1808.0969 -1677.9494 389376.0663 -1808.0969 -1677.9494 LINE MINIMIZER BRACKET: DX 0.000644651 0.0012893 DU -2.95437 92.9715 DUDX -30065.5 20691.6 124224 PRESSURE: 1250 -1686.84 -13.9556 35.628 -13.9556 -1634.69 99.9647 35.628 99.9647 -1760.4 GPRESSURE: 1250 -1627.94 -3.31974 26.7252 -13.3908 -1618.21 103.193 48.4076 95.7821 -1722.82 TIMING: 1250 CPU: 208.648, 0.160559/step Wall: 208.648, 0.160559/step, 0.122649 hours remaining, 2581.621094 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: 1250 3006.8060 4140.8905 5820.6706 15.5581 -105546.0622 5410.6600 0.0000 0.0000 0.0000 -87151.4769 0.0000 -87151.4769 -87151.4769 0.0000 -1693.9734 -1656.3203 389376.0663 -1693.9734 -1656.3203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250 LINE MINIMIZER BRACKET: DX 0.000380771 0.00026388 DU -5.65701 2.70263 DUDX -30065.5 -137.674 20691.6 WRITING COORDINATES TO DCD FILE AT STEP 1250 WRITING COORDINATES TO RESTART FILE AT STEP 1250 FINISHED WRITING RESTART COORDINATES The last position output (seq=1250) takes 0.006 seconds, 2582.852 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1250 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1250) takes 0.004 seconds, 2582.852 MB of memory in use PRESSURE: 1251 -1688.5 -13.8699 35.681 -13.8699 -1634.61 99.5806 35.681 99.5806 -1761.26 GPRESSURE: 1251 -1628.94 -3.24408 26.7808 -13.1802 -1617.68 102.695 48.6221 95.3875 -1723.37 ENERGY: 1251 3007.5887 4141.2150 5820.6067 15.5640 -105547.5636 5411.1460 0.0000 0.0000 0.0000 -87151.4432 0.0000 -87151.4432 -87151.4432 0.0000 -1694.7907 -1656.6638 389376.0663 -1694.7907 -1656.6638 LINE MINIMIZER BRACKET: DX 0.000380771 2.6388e-05 DU -5.65701 0.033765 DUDX -30065.5 -137.674 1941.46 PRESSURE: 1252 -1687.01 -13.9442 35.6386 -13.9442 -1634.68 99.927 35.6386 99.927 -1760.48 GPRESSURE: 1252 -1628.05 -3.30886 26.7363 -13.3668 -1618.15 103.144 48.4344 95.7429 -1722.87 ENERGY: 1252 3006.8826 4140.9224 5820.6642 15.5587 -105546.2167 5410.7083 0.0000 0.0000 0.0000 -87151.4805 0.0000 -87151.4805 -87151.4805 0.0000 -1694.0578 -1656.3590 389376.0663 -1694.0578 -1656.3590 LINE MINIMIZER BRACKET: DX 2.6388e-06 2.37492e-05 DU -0.00359492 0.0373599 DUDX -137.674 70.1306 1941.46 LINE MINIMIZER REDUCING GRADIENT FROM 87905.8 TO 87.9058 PRESSURE: 1253 -1658.96 -17.1868 38.5663 -17.1868 -1636.3 99.7899 38.5663 99.7899 -1754.79 GPRESSURE: 1253 -1613.85 -13.1333 32.7237 -16.2627 -1625.1 104.659 54.958 101.347 -1730.1 ENERGY: 1253 2998.8171 4137.7505 5818.5112 15.3348 -105579.3504 5418.7881 0.0000 0.0000 0.0000 -87190.1488 0.0000 -87190.1488 -87190.1488 0.0000 -1683.3472 -1656.3520 389376.0663 -1683.3472 -1656.3520 PRESSURE: 1254 -1656.67 -20.7317 40.8242 -20.7317 -1662.08 99.7432 40.8242 99.7432 -1773.29 GPRESSURE: 1254 -1600.16 -22.8375 38.5653 -19.2 -1631.1 106.093 61.2877 106.849 -1737.78 ENERGY: 1254 3010.0507 4142.1396 5816.6546 15.1970 -105613.4936 5430.8712 0.0000 0.0000 0.0000 -87198.5805 0.0000 -87198.5805 -87198.5805 0.0000 -1697.3482 -1656.3487 389376.0663 -1697.3482 -1656.3487 PRESSURE: 1255 -1728.89 -28.4729 43.5737 -28.4729 -1786.62 99.6711 43.5737 99.6711 -1882.09 GPRESSURE: 1255 -1573.8 -41.4501 49.9372 -24.7679 -1640.45 108.538 73.5573 117.446 -1753.43 ENERGY: 1255 3091.9822 4173.6264 5813.8483 15.1715 -105684.8320 5467.6981 0.0000 0.0000 0.0000 -87122.5055 0.0000 -87122.5055 -87122.5055 0.0000 -1799.1999 -1655.8918 389376.0663 -1799.1999 -1655.8918 LINE MINIMIZER BRACKET: DX 0.000609896 0.00121979 DU -8.43173 76.0751 DUDX -38683.4 11196.6 114558 PRESSURE: 1256 -1654.99 -19.9601 40.3347 -19.9601 -1654.24 99.6852 40.3347 99.6852 -1767.05 GPRESSURE: 1256 -1603.22 -20.727 37.2294 -18.5909 -1629.87 105.717 59.8455 105.565 -1736.02 ENERGY: 1256 3005.8470 4140.5008 5817.0440 15.2205 -105605.7862 5427.8127 0.0000 0.0000 0.0000 -87199.3612 0.0000 -87199.3612 -87199.3612 0.0000 -1692.0925 -1656.3716 389376.0663 -1692.0925 -1656.3716 LINE MINIMIZER BRACKET: DX 0.000473438 0.000136458 DU -9.21243 0.780702 DUDX -38683.4 -41.6499 11196.6 LINE MINIMIZER REDUCING GRADIENT FROM 86508.5 TO 86.5085 PRESSURE: 1257 -1657.59 -14.8583 35.1104 -14.8583 -1665.74 95.5302 35.1104 95.5302 -1782.35 GPRESSURE: 1257 -1607.88 -21.0174 33.7136 -11.8574 -1627.28 102.408 53.9214 108.488 -1747.93 ENERGY: 1257 3001.0268 4135.7090 5814.7844 15.0322 -105639.1835 5436.8604 0.0000 0.0000 0.0000 -87235.7707 0.0000 -87235.7707 -87235.7707 0.0000 -1701.8923 -1661.0302 389376.0663 -1701.8923 -1661.0302 PRESSURE: 1258 -1686.88 -9.82703 29.7183 -9.82703 -1701.79 91.7208 29.7183 91.7208 -1820.19 GPRESSURE: 1258 -1614.08 -20.8378 30.1947 -4.81436 -1623.83 99.4871 47.9393 111.815 -1758.63 ENERGY: 1258 3017.8948 4138.6381 5812.8529 14.9686 -105673.5103 5449.9918 0.0000 0.0000 0.0000 -87239.1640 0.0000 -87239.1640 -87239.1640 0.0000 -1736.2898 -1665.5145 389376.0663 -1736.2898 -1665.5145 PRESSURE: 1259 -1824.66 0.0120174 18.8049 0.0120174 -1848.05 85.0013 18.8049 85.0013 -1963.46 GPRESSURE: 1259 -1630.14 -18.9032 23.3185 10.3593 -1614.42 94.7544 36.0235 119.699 -1776.14 ENERGY: 1259 3118.5836 4167.7041 5809.9953 15.2575 -105745.0955 5489.2358 0.0000 0.0000 0.0000 -87144.3192 0.0000 -87144.3192 -87144.3192 0.0000 -1878.7232 -1673.5655 389376.0663 -1878.7232 -1673.5655 LINE MINIMIZER BRACKET: DX 0.000609609 0.00121922 DU -3.39328 94.8448 DUDX -32866.3 21678.1 134943 PRESSURE: 1260 -1672.1 -11.8303 31.8755 -11.8303 -1684.55 93.2102 31.8755 93.2102 -1802.41 GPRESSURE: 1260 -1611.5 -20.9723 31.5952 -7.66735 -1625.35 100.618 50.3201 110.458 -1754.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 3008.5627 4136.5472 5813.5816 14.9785 -105659.7672 5444.2682 0.0000 0.0000 0.0000 -87241.8289 0.0000 -87241.8289 -87241.8289 0.0000 -1719.6874 -1663.7841 389376.0663 -1719.6874 -1663.7841 LINE MINIMIZER BRACKET: DX 0.000367079 0.00024253 DU -6.05821 2.66492 DUDX -32866.3 -152.523 21678.1 PRESSURE: 1261 -1673.39 -11.6049 31.6373 -11.6049 -1686.1 93.0597 31.6373 93.0597 -1804.03 GPRESSURE: 1261 -1611.75 -20.9384 31.4307 -7.35829 -1625.22 100.501 50.0582 110.591 -1754.91 ENERGY: 1261 3009.3393 4136.7013 5813.5064 14.9766 -105661.1365 5444.8106 0.0000 0.0000 0.0000 -87241.8023 0.0000 -87241.8023 -87241.8023 0.0000 -1721.1744 -1663.9608 389376.0663 -1721.1744 -1663.9608 LINE MINIMIZER BRACKET: DX 0.000367079 2.4253e-05 DU -6.05821 0.0266766 DUDX -32866.3 -152.523 2021.71 PRESSURE: 1262 -1672.24 -11.8128 31.8535 -11.8128 -1684.71 93.195 31.8535 93.195 -1802.57 GPRESSURE: 1262 -1611.54 -20.9747 31.5804 -7.64181 -1625.35 100.606 50.2956 110.471 -1754.53 ENERGY: 1262 3008.6388 4136.5621 5813.5741 14.9783 -105659.9116 5444.3222 0.0000 0.0000 0.0000 -87241.8363 0.0000 -87241.8363 -87241.8363 0.0000 -1719.8420 -1663.8095 389376.0663 -1719.8420 -1663.8095 LINE MINIMIZER BRACKET: DX 2.4253e-06 2.18277e-05 DU -0.00730075 0.0339773 DUDX -152.523 64.7794 2021.71 LINE MINIMIZER REDUCING GRADIENT FROM 74486.2 TO 74.4862 PRESSURE: 1263 -1674.51 -16.8035 40.9298 -16.8035 -1681.04 79.8259 40.9298 79.8259 -1801.49 GPRESSURE: 1263 -1619.34 -25.8522 34.3085 -8.51471 -1622.48 85.9312 52.5151 99.6284 -1758.08 ENERGY: 1263 3006.7440 4128.4424 5811.3381 14.9178 -105689.7248 5452.4711 0.0000 0.0000 0.0000 -87275.8113 0.0000 -87275.8113 -87275.8113 0.0000 -1719.0127 -1666.6354 389376.0663 -1719.0127 -1666.6354 PRESSURE: 1264 -1699.36 -21.4074 49.7923 -21.4074 -1698.53 67.1401 49.7923 67.1401 -1820.64 GPRESSURE: 1264 -1628.08 -29.9585 37.0455 -8.74168 -1619.27 71.7227 54.7477 89.204 -1761.83 ENERGY: 1264 3022.5048 4127.9030 5809.4142 15.0009 -105720.4761 5464.2251 0.0000 0.0000 0.0000 -87281.4281 0.0000 -87281.4281 -87281.4281 0.0000 -1739.5063 -1669.7271 389376.0663 -1739.5063 -1669.7271 PRESSURE: 1265 -1815.53 -29.5494 66.4555 -29.5494 -1796.91 43.118 66.4555 43.118 -1918.43 GPRESSURE: 1265 -1647.07 -35.7944 42.0844 -7.22364 -1611.59 44.1055 58.8368 69.0897 -1768.6 ENERGY: 1265 3107.2090 4149.4974 5806.5378 15.5973 -105784.2486 5499.1479 0.0000 0.0000 0.0000 -87206.2592 0.0000 -87206.2592 -87206.2592 0.0000 -1843.6218 -1675.7548 389376.0663 -1843.6218 -1675.7548 LINE MINIMIZER BRACKET: DX 0.000648058 0.00129612 DU -5.61677 75.1689 DUDX -30637.8 13347.3 102912 PRESSURE: 1266 -1689.43 -20.0283 47.0867 -20.0283 -1691.05 70.9721 47.0867 70.9721 -1812.74 GPRESSURE: 1266 -1625.32 -28.774 36.1688 -8.72156 -1620.34 76.0403 54.0264 92.3758 -1760.72 ENERGY: 1266 3015.8643 4127.2670 5809.9639 14.9606 -105711.0823 5460.2732 0.0000 0.0000 0.0000 -87282.7534 0.0000 -87282.7534 -87282.7534 0.0000 -1731.0728 -1668.7945 389376.0663 -1731.0728 -1668.7945 LINE MINIMIZER BRACKET: DX 0.0004516 0.000196458 DU -6.9421 1.32533 DUDX -30637.8 -18.3147 13347.3 LINE MINIMIZER REDUCING GRADIENT FROM 84030.6 TO 84.0306 PRESSURE: 1267 -1670.51 -25.8353 52.9038 -25.8353 -1699.42 74.8415 52.9038 74.8415 -1810.81 GPRESSURE: 1267 -1613.06 -34.7584 37.7827 -12.9567 -1635.67 76.4613 55.0333 93.7096 -1763.95 ENERGY: 1267 3011.6820 4121.9898 5807.9399 15.0389 -105741.9200 5468.7350 0.0000 0.0000 0.0000 -87316.5344 0.0000 -87316.5344 -87316.5344 0.0000 -1726.9151 -1670.8939 389376.0663 -1726.9151 -1670.8939 PRESSURE: 1268 -1677.47 -31.0497 57.053 -31.0497 -1731.41 79.2795 57.053 79.2795 -1831.35 GPRESSURE: 1268 -1602.2 -40.4235 38.7049 -16.9486 -1650.4 76.7911 55.4228 94.9662 -1767.1 ENERGY: 1268 3028.4835 4125.5839 5806.2852 15.2648 -105773.7139 5481.3038 0.0000 0.0000 0.0000 -87316.7928 0.0000 -87316.7928 -87316.7928 0.0000 -1746.7452 -1673.2321 389376.0663 -1746.7452 -1673.2321 PRESSURE: 1269 -1768.46 -40.1476 60.7299 -40.1476 -1865.86 89.4735 60.7299 89.4735 -1939.03 GPRESSURE: 1269 -1584.04 -50.9105 38.8681 -24.3246 -1677.53 76.8526 54.6932 97.0828 -1772.15 ENERGY: 1269 3125.8198 4159.3099 5804.0735 16.1426 -105839.8460 5519.4260 0.0000 0.0000 0.0000 -87215.0743 0.0000 -87215.0743 -87215.0743 0.0000 -1857.7804 -1677.9104 389376.0663 -1857.7804 -1677.9104 LINE MINIMIZER BRACKET: DX 0.000601749 0.0012035 DU -0.258329 101.719 DUDX -28413.6 27568.1 142085 PRESSURE: 1270 -1670.96 -28.5151 55.1405 -28.5151 -1712.71 77.0047 55.1405 77.0047 -1818.5 GPRESSURE: 1270 -1607.52 -37.6354 38.2562 -14.9749 -1643.23 76.6239 55.2265 94.3314 -1765.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 3017.5848 4122.7066 5807.0537 15.1354 -105758.0093 5474.5931 0.0000 0.0000 0.0000 -87320.9356 0.0000 -87320.9356 -87320.9356 0.0000 -1734.0563 -1672.1265 389376.0663 -1734.0563 -1672.1265 LINE MINIMIZER BRACKET: DX 0.000305488 0.000296261 DU -4.40119 4.14286 DUDX -28413.6 -62.3964 27568.1 LINE MINIMIZER REDUCING GRADIENT FROM 70098.4 TO 70.0984 PRESSURE: 1271 -1660.71 -11.8634 49.1372 -11.8634 -1690.43 78.0715 49.1372 78.0715 -1807.43 GPRESSURE: 1271 -1615.56 -24.3235 34.3617 -2.38637 -1632.55 74.2222 50.0726 91.4961 -1764.12 ENERGY: 1271 3010.9189 4119.5742 5805.4909 15.1994 -105783.8849 5480.4425 0.0000 0.0000 0.0000 -87352.2589 0.0000 -87352.2589 -87352.2589 0.0000 -1719.5218 -1670.7427 389376.0663 -1719.5218 -1670.7427 PRESSURE: 1272 -1672.58 4.71962 43.0987 4.71962 -1688.68 79.8779 43.0987 79.8779 -1815.32 GPRESSURE: 1272 -1624.9 -10.9695 31.058 10.1525 -1622.13 72.0717 45.5422 89.1045 -1762 ENERGY: 1272 3021.9559 4124.4060 5804.2110 15.3229 -105810.6481 5489.6415 0.0000 0.0000 0.0000 -87355.1109 0.0000 -87355.1109 -87355.1109 0.0000 -1725.5263 -1669.6778 389376.0663 -1725.5263 -1669.6778 PRESSURE: 1273 -1761.53 37.9354 30.8651 37.9354 -1746.44 85.1017 30.8651 85.1017 -1887.42 GPRESSURE: 1273 -1646.36 16.2796 26.0037 35.3587 -1601.42 68.0487 38.2168 85.2944 -1755.36 ENERGY: 1273 3097.9048 4157.8613 5802.4899 15.7539 -105866.3061 5518.4892 0.0000 0.0000 0.0000 -87273.8071 0.0000 -87273.8071 -87273.8071 0.0000 -1798.4636 -1667.7148 389376.0663 -1798.4636 -1667.7148 LINE MINIMIZER BRACKET: DX 0.000652373 0.00130475 DU -2.85195 81.3038 DUDX -26372 17618 107380 PRESSURE: 1274 -1665.16 -1.98747 45.5252 -1.98747 -1686.95 79.0824 45.5252 79.0824 -1809.8 GPRESSURE: 1274 -1621 -16.3977 32.3109 5.06163 -1626.31 72.9164 47.2927 90.0205 -1762.84 ENERGY: 1274 3015.4021 4121.5158 5804.6899 15.2663 -105799.8012 5485.5488 0.0000 0.0000 0.0000 -87357.3783 0.0000 -87357.3783 -87357.3783 0.0000 -1720.6384 -1670.0505 389376.0663 -1720.6384 -1670.0505 LINE MINIMIZER BRACKET: DX 0.000391034 0.000261339 DU -5.11937 2.26742 DUDX -26372 -52.3603 17618 LINE MINIMIZER REDUCING GRADIENT FROM 67772.2 TO 67.7722 PRESSURE: 1275 -1641.12 -6.14746 44.9145 -6.14746 -1671.75 68.6374 44.9145 68.6374 -1787.67 GPRESSURE: 1275 -1611.1 -21.1226 33.3216 -2.15552 -1619.33 62.5657 45.7704 79.3785 -1751.27 ENERGY: 1275 3010.4272 4120.8669 5803.2559 15.0347 -105828.1097 5489.7963 0.0000 0.0000 0.0000 -87388.7289 0.0000 -87388.7289 -87388.7289 0.0000 -1700.1760 -1660.5688 389376.0663 -1700.1760 -1660.5688 PRESSURE: 1276 -1637.11 -10.5012 43.8757 -10.5012 -1676.21 58.3617 43.8757 58.3617 -1784.53 GPRESSURE: 1276 -1601.68 -25.3292 34.3191 -8.97614 -1611.75 52.1496 44.3431 68.8041 -1739.83 ENERGY: 1276 3020.6359 4127.6863 5802.0876 14.8907 -105857.1331 5497.3639 0.0000 0.0000 0.0000 -87394.4688 0.0000 -87394.4688 -87394.4688 0.0000 -1699.2831 -1651.0849 389376.0663 -1699.2831 -1651.0849 PRESSURE: 1277 -1688.63 -19.7732 40.3712 -19.7732 -1744.4 37.6285 40.3712 37.6285 -1834.76 GPRESSURE: 1277 -1583.7 -32.1142 35.9919 -21.2951 -1594.69 30.4691 41.4924 47.2743 -1716.77 ENERGY: 1277 3087.4668 4163.7790 5800.5399 14.8666 -105917.1422 5522.7585 0.0000 0.0000 0.0000 -87327.7314 0.0000 -87327.7314 -87327.7314 0.0000 -1755.9294 -1631.7227 389376.0663 -1755.9294 -1631.7227 LINE MINIMIZER BRACKET: DX 0.000652251 0.0013045 DU -5.73987 66.7373 DUDX -28569.3 10960.3 91891.5 PRESSURE: 1278 -1636.18 -9.34066 44.1663 -9.34066 -1673.03 61.2068 44.1663 61.2068 -1783.5 GPRESSURE: 1278 -1604.21 -24.2796 34.0092 -7.19365 -1613.94 55.0576 44.6945 71.7382 -1743 ENERGY: 1278 3016.2753 4125.0457 5802.3851 14.9218 -105849.0118 5494.9287 0.0000 0.0000 0.0000 -87395.4552 0.0000 -87395.4552 -87395.4552 0.0000 -1697.5701 -1653.7155 389376.0663 -1697.5701 -1653.7155 LINE MINIMIZER BRACKET: DX 0.000471362 0.000180889 DU -6.72636 0.98649 DUDX -28569.3 -47.6787 10960.3 LINE MINIMIZER REDUCING GRADIENT FROM 77961.7 TO 77.9617 PRESSURE: 1279 -1637.33 -10.383 37.3963 -10.383 -1668.49 67.2709 37.3963 67.2709 -1775.4 GPRESSURE: 1279 -1604.91 -21.7316 26.9495 -8.49079 -1613.68 62.3742 33.6834 79.1895 -1740.52 ENERGY: 1279 3013.6628 4128.8955 5800.9184 14.6396 -105885.2172 5499.8395 0.0000 0.0000 0.0000 -87427.2614 0.0000 -87427.2614 -87427.2614 0.0000 -1693.7395 -1653.0357 389376.0663 -1693.7395 -1653.0357 PRESSURE: 1280 -1662.65 -12.4197 29.6222 -12.4197 -1686.7 73.5262 29.6222 73.5262 -1788.81 GPRESSURE: 1280 -1606.6 -19.3563 19.5431 -10.0945 -1612.89 69.4933 22.3641 86.4593 -1737.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280 3029.7074 4140.4762 5799.7809 14.6007 -105922.3263 5508.5852 0.0000 0.0000 0.0000 -87429.1759 0.0000 -87429.1759 -87429.1759 0.0000 -1712.7226 -1652.4721 389376.0663 -1712.7226 -1652.4721 PRESSURE: 1281 -1785.27 -18.863 11.9209 -18.863 -1790.26 85.9185 11.9209 85.9185 -1879 GPRESSURE: 1281 -1612.4 -14.4216 4.45156 -13.5703 -1608.27 82.6853 -0.372678 99.9931 -1731.13 ENERGY: 1281 3118.2354 4187.0178 5798.4876 15.3016 -105998.5992 5538.1051 0.0000 0.0000 0.0000 -87341.4518 0.0000 -87341.4518 -87341.4518 0.0000 -1818.1759 -1650.5989 389376.0663 -1818.1759 -1650.5989 LINE MINIMIZER BRACKET: DX 0.000601022 0.00120204 DU -1.91451 87.7241 DUDX -28121.6 21979 124443 PRESSURE: 1282 -1648.62 -11.3595 33.1165 -11.3595 -1675.96 70.785 33.1165 70.785 -1780.39 GPRESSURE: 1282 -1605.74 -20.3279 22.798 -9.30889 -1613.31 66.4195 27.3195 83.3164 -1739.15 ENERGY: 1282 3020.4064 4134.4642 5800.2372 14.5870 -105906.0329 5504.2873 0.0000 0.0000 0.0000 -87432.0509 0.0000 -87432.0509 -87432.0509 0.0000 -1701.6539 -1652.7337 389376.0663 -1701.6539 -1652.7337 LINE MINIMIZER BRACKET: DX 0.000338551 0.000262471 DU -4.78952 2.87501 DUDX -28121.6 44.2659 21979 LINE MINIMIZER REDUCING GRADIENT FROM 73869.9 TO 73.8699 PRESSURE: 1283 -1647.03 -1.7943 33.6053 -1.7943 -1649.92 76.161 33.6053 76.161 -1767.24 GPRESSURE: 1283 -1612.41 -8.96126 23.0234 -2.58055 -1601.59 69.1041 24.815 85.4168 -1734.4 ENERGY: 1283 3016.5070 4134.8641 5798.8186 14.6408 -105936.7779 5508.3914 0.0000 0.0000 0.0000 -87463.5560 0.0000 -87463.5560 -87463.5560 0.0000 -1688.0638 -1649.4682 389376.0663 -1688.0638 -1649.4682 PRESSURE: 1284 -1668.33 7.4058 34.0721 7.4058 -1644.8 81.4464 34.0721 81.4464 -1774.5 GPRESSURE: 1284 -1619.64 2.60997 23.8983 4.21673 -1588.77 71.4529 22.8505 87.1958 -1728.99 ENERGY: 1284 3029.6130 4142.0361 5797.7310 14.9697 -105968.2883 5516.3341 0.0000 0.0000 0.0000 -87467.6046 0.0000 -87467.6046 -87467.6046 0.0000 -1695.8746 -1645.7971 389376.0663 -1695.8746 -1645.7971 PRESSURE: 1285 -1778.78 23.8111 35.4798 23.8111 -1697.25 91.2963 35.4798 91.2963 -1849.49 GPRESSURE: 1285 -1635 25.7375 27.9388 17.3177 -1559.45 74.9386 20.9748 89.5698 -1715.22 ENERGY: 1285 3106.7164 4176.8063 5796.5505 16.4599 -106033.6510 5544.5322 0.0000 0.0000 0.0000 -87392.5857 0.0000 -87392.5857 -87392.5857 0.0000 -1775.1710 -1636.5591 389376.0663 -1775.1710 -1636.5591 LINE MINIMIZER BRACKET: DX 0.000612116 0.00122423 DU -4.04859 75.0189 DUDX -29064 15815.5 107241 PRESSURE: 1286 -1658.29 4.22327 33.8262 4.22327 -1644.22 79.645 33.8262 79.645 -1769.58 GPRESSURE: 1286 -1617.1 -1.47694 23.4357 1.82761 -1593.42 70.708 23.3963 86.654 -1730.95 ENERGY: 1286 3023.0598 4138.7328 5798.0765 14.8222 -105957.1033 5513.0853 0.0000 0.0000 0.0000 -87469.3267 0.0000 -87469.3267 -87469.3267 0.0000 -1690.6975 -1647.1565 389376.0663 -1690.6975 -1647.1565 LINE MINIMIZER BRACKET: DX 0.000396309 0.000215807 DU -5.77066 1.72207 DUDX -29064 -36.758 15815.5 LINE MINIMIZER REDUCING GRADIENT FROM 68158.3 TO 68.1583 PRESSURE: 1287 -1632.98 -1.40253 35.8813 -1.40253 -1626.35 78.1044 35.8813 78.1044 -1745.96 GPRESSURE: 1287 -1614.39 -8.88579 30.3852 -9.44975 -1590.75 66.9834 28.3015 81.0926 -1721.97 ENERGY: 1287 3013.8969 4135.5336 5796.7667 14.9095 -105977.3535 5516.5419 0.0000 0.0000 0.0000 -87499.7049 0.0000 -87499.7049 -87499.7049 0.0000 -1668.4296 -1642.3679 389376.0663 -1668.4296 -1642.3679 PRESSURE: 1288 -1629.36 -7.17341 37.4837 -7.17341 -1627.97 76.21 37.4837 76.21 -1740.83 GPRESSURE: 1288 -1612.12 -15.993 37.3537 -20.4492 -1587.3 62.9959 33.1752 75.3505 -1712.6 ENERGY: 1288 3020.0662 4138.9519 5795.7144 15.0873 -105998.3684 5523.3217 0.0000 0.0000 0.0000 -87505.2269 0.0000 -87505.2269 -87505.2269 0.0000 -1666.0511 -1637.3422 389376.0663 -1666.0511 -1637.3422 PRESSURE: 1289 -1686.32 -18.7195 39.9325 -18.7195 -1688.99 72.0744 39.9325 72.0744 -1785.78 GPRESSURE: 1289 -1608.03 -28.7182 51.7475 -41.1369 -1577.28 55.0566 43.261 64.1763 -1692.23 ENERGY: 1289 3078.7805 4165.7348 5794.3776 15.7257 -106042.3472 5547.2907 0.0000 0.0000 0.0000 -87440.4379 0.0000 -87440.4379 -87440.4379 0.0000 -1720.3620 -1625.8491 389376.0663 -1720.3620 -1625.8491 LINE MINIMIZER BRACKET: DX 0.000629291 0.00125858 DU -5.52202 64.789 DUDX -28581.1 11180.3 92339 PRESSURE: 1290 -1628.23 -5.51215 37.1039 -5.51215 -1625.6 76.7686 37.1039 76.7686 -1740.5 GPRESSURE: 1290 -1612.76 -14.0088 35.4251 -17.3679 -1588.39 64.1289 31.8405 76.9684 -1715.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 3016.7912 4137.3260 5795.9833 15.0282 -105992.4646 5521.0818 0.0000 0.0000 0.0000 -87506.2541 0.0000 -87506.2541 -87506.2541 0.0000 -1664.7752 -1638.8386 389376.0663 -1664.7752 -1638.8386 LINE MINIMIZER BRACKET: DX 0.000453006 0.000176285 DU -6.54919 1.02717 DUDX -28581.1 9.31601 11180.3 LINE MINIMIZER REDUCING GRADIENT FROM 70414.9 TO 70.4149 PRESSURE: 1291 -1632.93 -7.55341 27.6114 -7.55341 -1626.04 78.7314 27.6114 78.7314 -1731.92 GPRESSURE: 1291 -1622.38 -12.5335 29.2704 -18.8137 -1587.83 72.5012 23.9763 83.5444 -1715.66 ENERGY: 1291 3010.2847 4134.9831 5794.5531 14.8895 -106015.0087 5524.8918 0.0000 0.0000 0.0000 -87535.4065 0.0000 -87535.4065 -87535.4065 0.0000 -1663.6283 -1641.9563 389376.0663 -1663.6283 -1641.9563 PRESSURE: 1292 -1660.06 -9.86243 17.4107 -9.86243 -1646.65 80.5452 17.4107 80.5452 -1742.47 GPRESSURE: 1292 -1632.42 -10.7486 22.874 -19.9987 -1586.25 81.086 15.9467 90.3303 -1715.89 ENERGY: 1292 3021.6763 4139.7620 5793.3947 14.8423 -106038.0575 5532.0601 0.0000 0.0000 0.0000 -87536.3221 0.0000 -87536.3221 -87536.3221 0.0000 -1683.0585 -1644.8507 389376.0663 -1683.0585 -1644.8507 PRESSURE: 1293 -1782.12 -15.0941 -4.31291 -15.0941 -1748.52 83.605 -4.31291 83.605 -1821.32 GPRESSURE: 1293 -1654.16 -6.05603 9.89757 -21.408 -1579.96 98.6905 -0.0669467 104.356 -1716.05 ENERGY: 1293 3099.8848 4170.7835 5791.9027 15.0349 -106086.2205 5556.9382 0.0000 0.0000 0.0000 -87451.6764 0.0000 -87451.6764 -87451.6764 0.0000 -1783.9848 -1650.0557 389376.0663 -1783.9848 -1650.0557 LINE MINIMIZER BRACKET: DX 0.000610881 0.00122176 DU -0.915631 84.6457 DUDX -24762.2 21644.5 117853 PRESSURE: 1294 -1644.58 -8.73024 22.1999 -8.73024 -1634.49 79.7584 22.1999 79.7584 -1735.12 GPRESSURE: 1294 -1627.68 -11.6027 25.8296 -19.4613 -1587.1 77.089 19.6517 87.1776 -1715.77 ENERGY: 1294 3014.1001 4136.6391 5793.9024 14.8528 -106027.1980 5528.2835 0.0000 0.0000 0.0000 -87539.4202 0.0000 -87539.4202 -87539.4202 0.0000 -1671.3958 -1643.5129 389376.0663 -1671.3958 -1643.5129 LINE MINIMIZER BRACKET: DX 0.000325222 0.000285659 DU -4.01367 3.09804 DUDX -24762.2 -169.002 21644.5 PRESSURE: 1295 -1645.86 -8.84354 21.7253 -8.84354 -1635.49 79.8596 21.7253 79.8596 -1735.63 GPRESSURE: 1295 -1628.1 -11.5234 25.5328 -19.5226 -1587.01 77.5071 19.28 87.5123 -1715.74 ENERGY: 1295 3014.6791 4136.8811 5793.8489 14.8508 -106028.2427 5528.6274 0.0000 0.0000 0.0000 -87539.3553 0.0000 -87539.3553 -87539.3553 0.0000 -1672.3239 -1643.6138 389376.0663 -1672.3239 -1643.6138 LINE MINIMIZER BRACKET: DX 0.000325222 2.85659e-05 DU -4.01367 0.0648698 DUDX -24762.2 -169.002 2002.76 PRESSURE: 1296 -1644.72 -8.74536 22.147 -8.74536 -1634.58 79.7579 22.147 79.7579 -1735.17 GPRESSURE: 1296 -1627.73 -11.5988 25.7938 -19.4705 -1587.09 77.1205 19.6093 87.2006 -1715.77 ENERGY: 1296 3014.1562 4136.6626 5793.8970 14.8526 -106027.3084 5528.3175 0.0000 0.0000 0.0000 -87539.4225 0.0000 -87539.4225 -87539.4225 0.0000 -1671.4925 -1643.5292 389376.0663 -1671.4925 -1643.5292 LINE MINIMIZER BRACKET: DX 2.85659e-06 2.57093e-05 DU -0.00227881 0.0671486 DUDX -169.002 47.931 2002.76 LINE MINIMIZER REDUCING GRADIENT FROM 71122.1 TO 71.1221 PRESSURE: 1297 -1657.07 -17.854 24.4821 -17.854 -1642.91 74.2585 24.4821 74.2585 -1735.66 GPRESSURE: 1297 -1626.89 -11.0662 25.557 -20.9614 -1587.64 77.8378 19.9767 86.6931 -1714.79 ENERGY: 1297 3013.2035 4132.2396 5792.3639 14.6591 -106053.8545 5531.8796 0.0000 0.0000 0.0000 -87569.5086 0.0000 -87569.5086 -87569.5086 0.0000 -1678.5444 -1643.1031 389376.0663 -1678.5444 -1643.1031 PRESSURE: 1298 -1691.32 -27.7295 26.5908 -27.7295 -1672.22 68.6594 26.5908 68.6594 -1755.74 GPRESSURE: 1298 -1626.32 -10.6693 25.7139 -22.6166 -1587.61 78.835 20.7437 86.4617 -1713.58 ENERGY: 1298 3027.6668 4134.9350 5791.1203 14.5865 -106081.2309 5538.7844 0.0000 0.0000 0.0000 -87574.1379 0.0000 -87574.1379 -87574.1379 0.0000 -1706.4280 -1642.5007 389376.0663 -1706.4280 -1642.5007 PRESSURE: 1299 -1825.29 -49.8468 30.4547 -49.8468 -1793.3 57.3911 30.4547 57.3911 -1854.03 GPRESSURE: 1299 -1625.81 -10.3467 27.4613 -26.4918 -1585.07 81.9184 23.7931 87.0748 -1709.59 ENERGY: 1299 3104.3340 4161.6944 5789.5219 14.7667 -106138.1412 5563.0089 0.0000 0.0000 0.0000 -87504.8153 0.0000 -87504.8153 -87504.8153 0.0000 -1824.2057 -1640.1589 389376.0663 -1824.2057 -1640.1589 LINE MINIMIZER BRACKET: DX 0.000601542 0.00120308 DU -4.62925 69.3226 DUDX -28890.5 13906.6 102439 PRESSURE: 1300 -1677.95 -24.4337 25.9373 -24.4337 -1660.5 70.4596 25.9373 70.4596 -1747.22 GPRESSURE: 1300 -1626.52 -10.7453 25.6238 -22.0305 -1587.69 78.4678 20.4519 86.4946 -1714.07 TIMING: 1300 CPU: 216.649, 0.160029/step Wall: 216.649, 0.160029/step, 0.120022 hours remaining, 2581.414062 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: 1300 3021.3123 4133.2901 5791.4887 14.5973 -106072.3694 5536.1918 0.0000 0.0000 0.0000 -87575.4893 0.0000 -87575.4893 -87575.4893 0.0000 -1695.2218 -1642.7605 389376.0663 -1695.2218 -1642.7605 LINE MINIMIZER BRACKET: DX 0.000407918 0.000193624 DU -5.98062 1.35137 DUDX -28890.5 50.6311 13906.6 LINE MINIMIZER REDUCING GRADIENT FROM 67178.9 TO 67.1789 PRESSURE: 1301 -1696.99 -33.4419 29.9537 -33.4419 -1659.24 76.2836 29.9537 76.2836 -1749.32 GPRESSURE: 1301 -1640.99 -15.5519 30.5782 -26.2839 -1590.31 79.5965 26.4107 85.9721 -1712.71 ENERGY: 1301 3020.9489 4129.0685 5790.0915 14.4697 -106097.6718 5538.9832 0.0000 0.0000 0.0000 -87604.1100 0.0000 -87604.1100 -87604.1100 0.0000 -1701.8494 -1648.0045 389376.0663 -1701.8494 -1648.0045 PRESSURE: 1302 -1737.41 -43.0909 33.717 -43.0909 -1677.42 81.868 33.717 81.868 -1770.64 GPRESSURE: 1302 -1656.3 -20.2876 35.869 -30.5326 -1592.21 80.8077 32.6769 85.5626 -1711.26 ENERGY: 1302 3036.0435 4131.5669 5788.9592 14.4440 -106123.9086 5544.8764 0.0000 0.0000 0.0000 -87608.0186 0.0000 -87608.0186 -87608.0186 0.0000 -1728.4899 -1653.2560 389376.0663 -1728.4899 -1653.2560 PRESSURE: 1303 -1880.43 -65.2059 39.9657 -65.2059 -1771.95 91.9726 39.9657 91.9726 -1868.83 GPRESSURE: 1303 -1687.49 -30.4612 46.8459 -39.8938 -1593.53 83.3519 45.5541 84.9956 -1705.85 ENERGY: 1303 3112.8220 4156.6798 5787.5090 14.6923 -106177.9279 5566.2485 0.0000 0.0000 0.0000 -87539.9762 0.0000 -87539.9762 -87539.9762 0.0000 -1840.4051 -1662.2888 389376.0663 -1840.4051 -1662.2888 LINE MINIMIZER BRACKET: DX 0.000612134 0.00122427 DU -3.90867 68.0424 DUDX -26442 14308.3 96898.9 PRESSURE: 1304 -1721.03 -39.6564 32.5051 -39.6564 -1668.89 79.9542 32.5051 79.9542 -1761.12 GPRESSURE: 1304 -1650.93 -18.6309 34.0715 -29.0363 -1591.59 80.368 30.5399 85.6729 -1711.8 ENERGY: 1304 3029.0790 4129.9437 5789.3203 14.4415 -106114.7277 5542.4844 0.0000 0.0000 0.0000 -87609.4588 0.0000 -87609.4588 -87609.4588 0.0000 -1717.0141 -1651.4384 389376.0663 -1717.0141 -1651.4384 LINE MINIMIZER BRACKET: DX 0.000400508 0.000211625 DU -5.34883 1.44016 DUDX -26442 203.897 14308.3 PRESSURE: 1305 -1718.19 -38.9992 32.2284 -38.9992 -1667.59 79.5865 32.2284 79.5865 -1759.59 GPRESSURE: 1305 -1649.89 -18.3018 33.6885 -28.7394 -1591.52 80.2849 30.0939 85.696 -1711.91 ENERGY: 1305 3027.9687 4129.7268 5789.3923 14.4423 -106113.0157 5542.0741 0.0000 0.0000 0.0000 -87609.4116 0.0000 -87609.4116 -87609.4116 0.0000 -1715.1238 -1651.1073 389376.0663 -1715.1238 -1651.1073 LINE MINIMIZER BRACKET: DX 4.00508e-05 0.000211625 DU -0.0472168 1.44016 DUDX -2462.79 203.897 14308.3 PRESSURE: 1306 -1720.74 -39.5916 32.4724 -39.5916 -1668.75 79.9142 32.4724 79.9142 -1760.97 GPRESSURE: 1306 -1650.82 -18.5987 34.0284 -29.0083 -1591.58 80.3555 30.4906 85.6719 -1711.81 ENERGY: 1306 3028.9650 4129.9207 5789.3275 14.4415 -106114.5562 5542.4428 0.0000 0.0000 0.0000 -87609.4587 0.0000 -87609.4587 -87609.4587 0.0000 -1716.8211 -1651.4050 389376.0663 -1716.8211 -1651.4050 LINE MINIMIZER BRACKET: DX 4.00508e-06 0.000211625 DU -7.53786e-05 1.44016 DUDX -62.8534 203.897 14308.3 LINE MINIMIZER REDUCING GRADIENT FROM 67371.4 TO 67.3714 PRESSURE: 1307 -1710.78 -37.6887 29.3969 -37.6887 -1655.29 87.9192 29.3969 87.9192 -1751.29 GPRESSURE: 1307 -1657.06 -20.0999 34.5195 -28.1377 -1592.02 85.8771 30.73 89.4826 -1710.27 ENERGY: 1307 3024.1712 4125.7285 5788.0123 14.4485 -106134.5179 5544.6648 0.0000 0.0000 0.0000 -87637.4926 0.0000 -87637.4926 -87637.4926 0.0000 -1705.7863 -1653.1158 389376.0663 -1705.7863 -1653.1158 PRESSURE: 1308 -1722.08 -36.718 25.964 -36.718 -1661.16 95.3557 25.964 95.3557 -1759.84 GPRESSURE: 1308 -1663.54 -21.6723 34.9536 -27.4595 -1591.7 91.3592 30.9049 93.3265 -1708.06 ENERGY: 1308 3034.9385 4128.7784 5786.9557 14.5378 -106154.9507 5550.0801 0.0000 0.0000 0.0000 -87639.6603 0.0000 -87639.6603 -87639.6603 0.0000 -1714.3606 -1654.4357 389376.0663 -1714.3606 -1654.4357 PRESSURE: 1309 -1808.74 -36.9921 18.7592 -36.9921 -1731.96 109.082 18.7592 109.082 -1832.92 GPRESSURE: 1309 -1677.5 -24.4814 36.1315 -26.1748 -1589.65 102.862 31.5867 101.791 -1702.78 ENERGY: 1309 3103.8024 4156.3454 5785.6438 14.9794 -106198.2518 5570.7767 0.0000 0.0000 0.0000 -87566.7041 0.0000 -87566.7041 -87566.7041 0.0000 -1791.2055 -1656.6447 389376.0663 -1791.2055 -1656.6447 LINE MINIMIZER BRACKET: DX 0.000604308 0.00120862 DU -2.16775 72.9562 DUDX -25014.9 17459.9 103811 PRESSURE: 1310 -1714.87 -37.0057 27.4506 -37.0057 -1656.41 92.314 27.4506 92.314 -1754.12 GPRESSURE: 1310 -1660.88 -21.008 34.7978 -27.7116 -1591.95 89.0618 30.8657 91.7004 -1709.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 3028.5794 4126.6381 5787.3621 14.4905 -106146.4580 5547.4424 0.0000 0.0000 0.0000 -87641.9455 0.0000 -87641.9455 -87641.9455 0.0000 -1708.4659 -1653.9777 389376.0663 -1708.4659 -1653.9777 LINE MINIMIZER BRACKET: DX 0.000353652 0.000250656 DU -4.45288 2.28513 DUDX -25014.9 -190.081 17459.9 PRESSURE: 1311 -1715.43 -36.9418 27.3111 -36.9418 -1656.73 92.6258 27.3111 92.6258 -1754.56 GPRESSURE: 1311 -1661.15 -21.0452 34.82 -27.6582 -1591.93 89.2949 30.8752 91.864 -1709.01 ENERGY: 1311 3029.0944 4126.7964 5787.3194 14.4946 -106147.3076 5547.6811 0.0000 0.0000 0.0000 -87641.9218 0.0000 -87641.9218 -87641.9218 0.0000 -1708.9078 -1654.0310 389376.0663 -1708.9078 -1654.0310 LINE MINIMIZER BRACKET: DX 0.000353652 2.50656e-05 DU -4.45288 0.0236762 DUDX -25014.9 -190.081 1572.52 PRESSURE: 1312 -1714.93 -37 27.4381 -37 -1656.44 92.3421 27.4381 92.3421 -1754.16 GPRESSURE: 1312 -1660.91 -21.0127 34.8012 -27.7071 -1591.95 89.082 30.8678 91.7138 -1709.09 ENERGY: 1312 3028.6297 4126.6533 5787.3578 14.4909 -106146.5440 5547.4660 0.0000 0.0000 0.0000 -87641.9461 0.0000 -87641.9461 -87641.9461 0.0000 -1708.5095 -1653.9842 389376.0663 -1708.5095 -1653.9842 LINE MINIMIZER BRACKET: DX 2.50656e-06 2.25591e-05 DU -0.000672891 0.0243491 DUDX -190.081 -13.8404 1572.52 LINE MINIMIZER REDUCING GRADIENT FROM 67377.6 TO 67.3776 PRESSURE: 1313 -1677.62 -41.8641 32.2672 -41.8641 -1643.02 84.9476 32.2672 84.9476 -1734.43 GPRESSURE: 1313 -1645.51 -28.2521 38.7318 -32.352 -1591.37 85.8299 34.0263 88.7592 -1702.87 ENERGY: 1313 3020.7290 4122.2222 5786.1385 14.4376 -106163.7926 5550.2011 0.0000 0.0000 0.0000 -87670.0641 0.0000 -87670.0641 -87670.0641 0.0000 -1685.0229 -1646.5829 389376.0663 -1685.0229 -1646.5829 PRESSURE: 1314 -1661.73 -46.914 37.2843 -46.914 -1649.25 77.4482 37.2843 77.4482 -1732.55 GPRESSURE: 1314 -1630.75 -35.2399 42.7679 -36.9221 -1589.75 82.8751 37.2274 86.2119 -1695.86 ENERGY: 1314 3027.5608 4124.4295 5785.1985 14.4516 -106181.7611 5556.2899 0.0000 0.0000 0.0000 -87673.8307 0.0000 -87673.8307 -87673.8307 0.0000 -1681.1754 -1638.7879 389376.0663 -1681.1754 -1638.7879 PRESSURE: 1315 -1693.64 -58.0558 47.695 -58.0558 -1720.56 62.1804 47.695 62.1804 -1782.52 GPRESSURE: 1315 -1602.64 -49.2108 50.9793 -46.6808 -1583.29 77.7442 43.4433 82.236 -1679.3 ENERGY: 1315 3086.7997 4148.5223 5784.1573 14.6716 -106219.8183 5578.8466 0.0000 0.0000 0.0000 -87606.8207 0.0000 -87606.8207 -87606.8207 0.0000 -1732.2367 -1621.7447 389376.0663 -1732.2367 -1621.7447 LINE MINIMIZER BRACKET: DX 0.000597609 0.00119522 DU -3.76657 67.01 DUDX -26830.1 14137.4 98405.9 PRESSURE: 1316 -1664.81 -45.1588 35.5235 -45.1588 -1644.88 80.0604 35.5235 80.0604 -1731.19 GPRESSURE: 1316 -1635.79 -32.8601 41.3535 -35.3566 -1590.44 83.8715 36.1104 87.053 -1698.39 ENERGY: 1316 3023.5157 4122.9188 5785.4919 14.4393 -106175.4748 5553.8006 0.0000 0.0000 0.0000 -87675.3084 0.0000 -87675.3084 -87675.3084 0.0000 -1680.2952 -1641.5385 389376.0663 -1680.2952 -1641.5385 LINE MINIMIZER BRACKET: DX 0.000390941 0.000206668 DU -5.24428 1.47771 DUDX -26830.1 -94.774 14137.4 PRESSURE: 1317 -1664.39 -45.3154 35.6773 -45.3154 -1645.2 79.7888 35.6773 79.7888 -1731.24 GPRESSURE: 1317 -1635.28 -33.0814 41.4732 -35.4959 -1590.36 83.7598 36.1999 86.9554 -1698.15 ENERGY: 1317 3023.8398 4123.0344 5785.4610 14.4402 -106176.0970 5554.0311 0.0000 0.0000 0.0000 -87675.2904 0.0000 -87675.2904 -87675.2904 0.0000 -1680.2752 -1641.2632 389376.0663 -1680.2752 -1641.2632 LINE MINIMIZER BRACKET: DX 0.000390941 2.06668e-05 DU -5.24428 0.0180396 DUDX -26830.1 -94.774 1325.18 PRESSURE: 1318 -1664.77 -45.1734 35.5426 -45.1734 -1644.91 80.0352 35.5426 80.0352 -1731.2 GPRESSURE: 1318 -1635.74 -32.8811 41.3689 -35.3698 -1590.42 83.8628 36.123 87.045 -1698.37 ENERGY: 1318 3023.5473 4122.9300 5785.4888 14.4394 -106175.5353 5553.8234 0.0000 0.0000 0.0000 -87675.3063 0.0000 -87675.3063 -87675.3063 0.0000 -1680.2906 -1641.5094 389376.0663 -1680.2906 -1641.5094 LINE MINIMIZER BRACKET: DX 0.000390941 2.06668e-06 DU -5.24428 0.00210911 DUDX -26830.1 -94.774 47.1607 LINE MINIMIZER REDUCING GRADIENT FROM 67551 TO 67.551 PRESSURE: 1319 -1668.54 -44.1735 34.272 -44.1735 -1631.29 81.9144 34.272 81.9144 -1727.38 GPRESSURE: 1319 -1644.79 -31.4433 37.9953 -29.7164 -1584.44 87.2272 31.1256 92.0211 -1696.62 ENERGY: 1319 3020.6545 4119.9607 5784.4285 14.3703 -106200.4491 5558.1030 0.0000 0.0000 0.0000 -87702.9320 0.0000 -87702.9320 -87702.9320 0.0000 -1675.7349 -1641.9514 389376.0663 -1675.7349 -1641.9514 PRESSURE: 1320 -1692.88 -43.6503 33.4194 -43.6503 -1636.93 83.7112 33.4194 83.7112 -1742.05 GPRESSURE: 1320 -1653.76 -30.2393 34.5826 -24.4331 -1576.99 90.8484 25.9398 97.3324 -1694.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320 3033.4100 4123.2226 5783.6412 14.3583 -106225.8263 5565.8298 0.0000 0.0000 0.0000 -87705.3644 0.0000 -87705.3644 -87705.3644 0.0000 -1690.6210 -1641.5992 389376.0663 -1690.6210 -1641.5992 PRESSURE: 1321 -1803.87 -43.978 33.4726 -43.978 -1708.13 87.2852 33.4726 87.2852 -1828.14 GPRESSURE: 1321 -1672.02 -28.8 28.0575 -15.2776 -1559.86 98.8436 15.4688 108.994 -1687.2 ENERGY: 1321 3107.5600 4148.4814 5782.8617 14.5141 -106279.4097 5591.9399 0.0000 0.0000 0.0000 -87634.0525 0.0000 -87634.0525 -87634.0525 0.0000 -1780.0461 -1639.6935 389376.0663 -1780.0461 -1639.6935 LINE MINIMIZER BRACKET: DX 0.000590361 0.00118072 DU -2.43234 71.3118 DUDX -25728.2 16778.2 104871 PRESSURE: 1322 -1680.78 -43.8225 33.6302 -43.8225 -1632.36 82.939 33.6302 82.939 -1733.91 GPRESSURE: 1322 -1650.32 -30.7131 35.879 -26.5228 -1580.16 89.31 27.9667 95.1062 -1695.16 ENERGY: 1322 3026.3881 4121.1634 5783.9248 14.3561 -106215.6249 5562.3097 0.0000 0.0000 0.0000 -87707.4828 0.0000 -87707.4828 -87707.4828 0.0000 -1682.3518 -1641.8806 389376.0663 -1682.3518 -1641.8806 LINE MINIMIZER BRACKET: DX 0.000353375 0.000236986 DU -4.55078 2.11844 DUDX -25728.2 -386.14 16778.2 PRESSURE: 1323 -1681.84 -43.8341 33.6013 -43.8341 -1632.69 83.006 33.6013 83.006 -1734.58 GPRESSURE: 1323 -1650.66 -30.6976 35.7447 -26.3423 -1579.87 89.4529 27.7612 95.3153 -1695.04 ENERGY: 1323 3026.9749 4121.3240 5783.8945 14.3559 -106216.6389 5562.6363 0.0000 0.0000 0.0000 -87707.4532 0.0000 -87707.4532 -87707.4532 0.0000 -1683.0350 -1641.8548 389376.0663 -1683.0350 -1641.8548 LINE MINIMIZER BRACKET: DX 0.000353375 2.36986e-05 DU -4.55078 0.0295817 DUDX -25728.2 -386.14 1323.64 PRESSURE: 1324 -1680.9 -43.8288 33.631 -43.8288 -1632.4 82.9477 33.631 82.9477 -1733.99 GPRESSURE: 1324 -1650.36 -30.7167 35.8673 -26.5063 -1580.13 89.3275 27.947 95.132 -1695.14 ENERGY: 1324 3026.4561 4121.1818 5783.9212 14.3561 -106215.7439 5562.3480 0.0000 0.0000 0.0000 -87707.4807 0.0000 -87707.4807 -87707.4807 0.0000 -1682.4302 -1641.8769 389376.0663 -1682.4302 -1641.8769 LINE MINIMIZER BRACKET: DX 0.000353375 2.79952e-06 DU -4.55078 0.00209342 DUDX -25728.2 -386.14 -184.22 PRESSURE: 1325 -1680.78 -43.8225 33.6302 -43.8225 -1632.36 82.939 33.6302 82.939 -1733.91 GPRESSURE: 1325 -1650.32 -30.7131 35.8791 -26.5228 -1580.16 89.31 27.9667 95.1062 -1695.16 ENERGY: 1325 3026.3881 4121.1634 5783.9248 14.3561 -106215.6249 5562.3097 0.0000 0.0000 0.0000 -87707.4828 0.0000 -87707.4828 -87707.4828 0.0000 -1682.3518 -1641.8806 389376.0663 -1682.3518 -1641.8806 LINE MINIMIZER REDUCING GRADIENT FROM 62450.2 TO 62.4502 PRESSURE: 1326 -1678.93 -42.8286 27.2167 -42.8286 -1624.54 88.2234 27.2167 88.2234 -1737.93 GPRESSURE: 1326 -1648.62 -34.1051 28.7229 -25.1078 -1581.23 94.1222 19.7157 100.617 -1698.05 ENERGY: 1326 3026.9701 4119.3948 5782.9328 14.3204 -106243.8895 5566.2582 0.0000 0.0000 0.0000 -87734.0133 0.0000 -87734.0133 -87734.0133 0.0000 -1680.4670 -1642.6313 389376.0663 -1680.4670 -1642.6313 PRESSURE: 1327 -1696.61 -42.3196 21.0334 -42.3196 -1635.24 93.6083 21.0334 93.6083 -1759.34 GPRESSURE: 1327 -1647.28 -37.4438 21.496 -23.7331 -1581.87 99.3901 11.4391 106.649 -1700.54 ENERGY: 1327 3041.4831 4123.6312 5782.2036 14.3497 -106273.0915 5573.3085 0.0000 0.0000 0.0000 -87738.1154 0.0000 -87738.1154 -87738.1154 0.0000 -1697.0633 -1643.2308 389376.0663 -1697.0633 -1643.2308 PRESSURE: 1328 -1789.18 -42.1506 9.37734 -42.1506 -1711.31 103.649 9.37734 103.649 -1853.78 GPRESSURE: 1328 -1644.26 -43.5821 6.76172 -20.7414 -1581.02 110.255 -5.22535 119.084 -1703.7 ENERGY: 1328 3112.4518 4150.3848 5781.5604 14.6178 -106333.5696 5597.0420 0.0000 0.0000 0.0000 -87677.5128 0.0000 -87677.5128 -87677.5128 0.0000 -1784.7559 -1642.9903 389376.0663 -1784.7559 -1642.9903 LINE MINIMIZER BRACKET: DX 0.000609088 0.00121818 DU -4.10207 60.6026 DUDX -25306.3 11994.1 88003.5 PRESSURE: 1329 -1688.92 -42.4751 22.9372 -42.4751 -1629.78 91.8762 22.9372 91.8762 -1750.58 GPRESSURE: 1329 -1647.77 -36.4215 23.7673 -24.2135 -1581.69 97.6546 14.0411 104.669 -1699.77 ENERGY: 1329 3035.3219 4121.6173 5782.4081 14.3330 -106263.6596 5570.7090 0.0000 0.0000 0.0000 -87739.2704 0.0000 -87739.2704 -87739.2704 0.0000 -1689.7609 -1643.0779 389376.0663 -1689.7609 -1643.0779 LINE MINIMIZER BRACKET: DX 0.000414057 0.000195032 DU -5.25707 1.155 DUDX -25306.3 18.8506 11994.1 LINE MINIMIZER REDUCING GRADIENT FROM 68319.4 TO 68.3194 PRESSURE: 1330 -1671.87 -46.9446 22.3059 -46.9446 -1629.36 88.1005 22.3059 88.1005 -1748.25 GPRESSURE: 1330 -1639.32 -50.0428 23.8455 -36.1625 -1587.3 93.6528 14.3372 100.181 -1702.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 3031.9598 4120.0651 5781.5390 14.2686 -106289.7814 5575.5449 0.0000 0.0000 0.0000 -87766.4041 0.0000 -87766.4041 -87766.4041 0.0000 -1683.1570 -1643.1453 389376.0663 -1683.1570 -1643.1453 PRESSURE: 1331 -1676.28 -51.5436 21.8482 -51.5436 -1648.92 84.1864 21.8482 84.1864 -1764.45 GPRESSURE: 1331 -1631.09 -63.4632 23.7014 -48.0124 -1592.11 89.9865 14.517 96.029 -1705.5 ENERGY: 1331 3043.9507 4124.5087 5780.9834 14.2652 -106316.6310 5583.7020 0.0000 0.0000 0.0000 -87769.2210 0.0000 -87769.2210 -87769.2210 0.0000 -1696.5478 -1642.8992 389376.0663 -1696.5478 -1642.8992 PRESSURE: 1332 -1749.73 -60.7808 21.0029 -60.7808 -1747.66 76.8684 21.0029 76.8684 -1851.69 GPRESSURE: 1332 -1615.45 -89.7779 22.3409 -71.4191 -1599.02 84.4381 14.0465 89.5781 -1708.81 ENERGY: 1332 3114.2975 4151.5521 5780.8214 14.4467 -106372.4895 5610.4000 0.0000 0.0000 0.0000 -87700.9719 0.0000 -87700.9719 -87700.9719 0.0000 -1783.0286 -1641.0917 389376.0663 -1783.0286 -1641.0917 LINE MINIMIZER BRACKET: DX 0.000573834 0.00114767 DU -2.81688 68.2491 DUDX -26055.8 16396.7 103033 PRESSURE: 1333 -1671.99 -49.8065 22.0217 -49.8065 -1638.93 85.6518 22.0217 85.6518 -1755.93 GPRESSURE: 1333 -1634.18 -58.3628 23.7982 -43.5065 -1590.26 91.3062 14.4779 97.5253 -1704.43 ENERGY: 1333 3037.5197 4122.0867 5781.1599 14.2592 -106306.1316 5580.1641 0.0000 0.0000 0.0000 -87770.9420 0.0000 -87770.9420 -87770.9420 0.0000 -1688.9510 -1642.9573 389376.0663 -1688.9510 -1642.9573 LINE MINIMIZER BRACKET: DX 0.000353023 0.00022081 DU -4.53783 1.72095 DUDX -26055.8 19.7786 16396.7 LINE MINIMIZER REDUCING GRADIENT FROM 68964.9 TO 68.9649 PRESSURE: 1334 -1661.33 -41.7349 19.193 -41.7349 -1633.05 90.2619 19.193 90.2619 -1745.18 GPRESSURE: 1334 -1638.54 -56.2351 25.848 -42.8492 -1592.22 92.5657 15.3371 97.4869 -1706.76 ENERGY: 1334 3029.2164 4119.5197 5780.4361 14.2161 -106327.8246 5585.6882 0.0000 0.0000 0.0000 -87798.7482 0.0000 -87798.7482 -87798.7482 0.0000 -1679.8518 -1645.8396 389376.0663 -1679.8518 -1645.8396 PRESSURE: 1335 -1671.64 -33.6573 16.619 -33.6573 -1647.64 94.8136 16.619 94.8136 -1752.92 GPRESSURE: 1335 -1642.67 -53.842 27.9193 -41.98 -1593.29 94.2026 16.2741 97.8942 -1708.1 ENERGY: 1335 3034.6124 4123.1977 5780.0144 14.2312 -106350.1307 5594.5046 0.0000 0.0000 0.0000 -87803.5703 0.0000 -87803.5703 -87803.5703 0.0000 -1690.7350 -1648.0214 389376.0663 -1690.7350 -1648.0214 PRESSURE: 1336 -1755.28 -17.4839 12.219 -17.4839 -1738.16 103.57 12.219 103.57 -1824.51 GPRESSURE: 1336 -1650.2 -48.6007 32.1747 -39.9913 -1592.73 98.1967 18.3841 99.6818 -1708.21 ENERGY: 1336 3087.0365 4149.4397 5780.0806 14.4535 -106397.0600 5622.4643 0.0000 0.0000 0.0000 -87743.5854 0.0000 -87743.5854 -87743.5854 0.0000 -1772.6500 -1650.3788 389376.0663 -1772.6500 -1650.3788 LINE MINIMIZER BRACKET: DX 0.000566774 0.00113355 DU -4.82214 59.9849 DUDX -28798.8 11669 94705.7 PRESSURE: 1337 -1666.47 -36.0212 17.3466 -36.0212 -1641.28 93.4991 17.3466 93.4991 -1748.77 GPRESSURE: 1337 -1641.47 -54.5799 27.325 -42.2747 -1593.03 93.6907 16.0008 97.7264 -1707.81 ENERGY: 1337 3031.6412 4121.4903 5780.1052 14.2206 -106343.5874 5591.6109 0.0000 0.0000 0.0000 -87804.5192 0.0000 -87804.5192 -87804.5192 0.0000 -1685.5080 -1647.4379 389376.0663 -1685.5080 -1647.4379 LINE MINIMIZER BRACKET: DX 0.000402883 0.000163891 DU -5.77105 0.948904 DUDX -28798.8 -82.1244 11669 PRESSURE: 1338 -1666.9 -35.77 17.261 -35.77 -1641.84 93.6411 17.261 93.6411 -1749.12 GPRESSURE: 1338 -1641.59 -54.493 27.3722 -42.2305 -1593.06 93.7516 16.0149 97.755 -1707.84 ENERGY: 1338 3031.8865 4121.6374 5780.0950 14.2215 -106344.2368 5591.8876 0.0000 0.0000 0.0000 -87804.5088 0.0000 -87804.5088 -87804.5088 0.0000 -1685.9531 -1647.4962 389376.0663 -1685.9531 -1647.4962 LINE MINIMIZER BRACKET: DX 0.000402883 1.63891e-05 DU -5.77105 0.0104129 DUDX -28798.8 -82.1244 1091.04 PRESSURE: 1339 -1666.51 -35.9927 17.3399 -35.9927 -1641.33 93.5109 17.3399 93.5109 -1748.81 GPRESSURE: 1339 -1641.48 -54.5678 27.332 -42.267 -1593.03 93.6937 16.0045 97.7267 -1707.81 ENERGY: 1339 3031.6652 4121.5047 5780.1042 14.2207 -106343.6479 5591.6385 0.0000 0.0000 0.0000 -87804.5146 0.0000 -87804.5146 -87804.5146 0.0000 -1685.5474 -1647.4392 389376.0663 -1685.5474 -1647.4392 LINE MINIMIZER BRACKET: DX 0.000402883 1.63891e-06 DU -5.77105 0.00458594 DUDX -28798.8 -82.1244 35.3255 LINE MINIMIZER REDUCING GRADIENT FROM 59552.4 TO 59.5524 PRESSURE: 1340 -1647.54 -35.585 14.5552 -35.585 -1635.53 97.1942 14.5552 97.1942 -1742.42 GPRESSURE: 1340 -1630.3 -51.6582 28.5028 -40.9936 -1601.91 95.482 14.673 99.0675 -1711.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 3024.6367 4119.5091 5779.4470 14.2019 -106362.3941 5595.9143 0.0000 0.0000 0.0000 -87828.6851 0.0000 -87828.6851 -87828.6851 0.0000 -1675.1629 -1647.9873 389376.0663 -1675.1629 -1647.9873 PRESSURE: 1341 -1646.95 -35.3839 11.7841 -35.3839 -1648.01 100.976 11.7841 100.976 -1753.11 GPRESSURE: 1341 -1619.52 -48.7931 29.6746 -39.8619 -1610.57 97.4262 13.3593 100.622 -1715.37 ENERGY: 1341 3032.5004 4123.6604 5779.0574 14.2785 -106381.7545 5602.9824 0.0000 0.0000 0.0000 -87829.2754 0.0000 -87829.2754 -87829.2754 0.0000 -1682.6907 -1648.4864 389376.0663 -1682.6907 -1648.4864 PRESSURE: 1342 -1701.15 -35.2034 6.17677 -35.2034 -1726.76 109.536 6.17677 109.536 -1824.92 GPRESSURE: 1342 -1599.29 -43.0195 31.9484 -37.8351 -1626.25 102.306 10.7655 104.973 -1720.56 ENERGY: 1342 3093.5217 4150.4960 5779.0941 14.7367 -106421.9624 5625.8416 0.0000 0.0000 0.0000 -87758.2722 0.0000 -87758.2722 -87758.2722 0.0000 -1750.9435 -1648.6983 389376.0663 -1750.9435 -1648.6983 LINE MINIMIZER BRACKET: DX 0.000603318 0.00120664 DU -0.590293 71.0032 DUDX -20578.3 18721.7 99053.7 PRESSURE: 1343 -1644.97 -35.5353 13.0548 -35.5353 -1639.87 99.1982 13.0548 99.1982 -1745.96 GPRESSURE: 1343 -1624.61 -50.2266 29.0767 -40.4577 -1606.56 96.5183 13.9357 99.8897 -1713.75 ENERGY: 1343 3026.9011 4120.9198 5779.2089 14.2299 -106372.5269 5599.2708 0.0000 0.0000 0.0000 -87831.9963 0.0000 -87831.9963 -87831.9963 0.0000 -1676.9312 -1648.3066 389376.0663 -1676.9312 -1648.3066 LINE MINIMIZER BRACKET: DX 0.000316641 0.000286677 DU -3.31118 2.72089 DUDX -20578.3 -4.56739 18721.7 LINE MINIMIZER REDUCING GRADIENT FROM 60699.9 TO 60.6999 PRESSURE: 1344 -1648.56 -44.1976 11.3048 -44.1976 -1637.05 92.5874 11.3048 92.5874 -1752.11 GPRESSURE: 1344 -1625.67 -55.1164 26.6245 -46.8109 -1613.83 92.3654 10.6505 97.1964 -1719.62 ENERGY: 1344 3025.2991 4119.5633 5778.5824 14.2041 -106396.2337 5602.6135 0.0000 0.0000 0.0000 -87855.9712 0.0000 -87855.9712 -87855.9712 0.0000 -1679.2377 -1653.0441 389376.0663 -1679.2377 -1653.0441 PRESSURE: 1345 -1671.24 -52.634 9.272 -52.634 -1652.44 86.2575 9.272 86.2575 -1775.49 GPRESSURE: 1345 -1627.27 -59.6361 23.9433 -52.9409 -1620.47 88.5276 7.18289 94.9305 -1725.29 ENERGY: 1345 3038.7877 4123.9822 5778.2203 14.2919 -106420.5605 5608.7608 0.0000 0.0000 0.0000 -87856.5176 0.0000 -87856.5176 -87856.5176 0.0000 -1699.7237 -1657.6790 389376.0663 -1699.7237 -1657.6790 PRESSURE: 1346 -1773.59 -69.2486 4.43024 -69.2486 -1737.82 73.6796 4.43024 73.6796 -1874.02 GPRESSURE: 1346 -1631.71 -68.0738 18.0139 -65.1096 -1631.83 80.9066 -0.180927 90.7597 -1735.84 ENERGY: 1346 3111.6790 4150.2189 5778.2721 14.8069 -106471.1549 5629.8046 0.0000 0.0000 0.0000 -87786.3734 0.0000 -87786.3734 -87786.3734 0.0000 -1795.1456 -1666.4573 389376.0663 -1795.1456 -1666.4573 LINE MINIMIZER BRACKET: DX 0.000589793 0.00117959 DU -0.546375 70.1442 DUDX -21034.1 18936.6 100619 PRESSURE: 1347 -1658.09 -48.6624 10.279 -48.6624 -1642.83 89.1859 10.279 89.1859 -1762.25 GPRESSURE: 1347 -1626.48 -57.5484 25.2532 -50.0628 -1617.38 90.2678 8.85645 95.9109 -1722.68 ENERGY: 1347 3030.4699 4121.1542 5778.3602 14.2359 -106408.9157 5605.4759 0.0000 0.0000 0.0000 -87859.2196 0.0000 -87859.2196 -87859.2196 0.0000 -1687.7218 -1655.5152 389376.0663 -1687.7218 -1655.5152 LINE MINIMIZER BRACKET: DX 0.00030865 0.000281143 DU -3.24844 2.70206 DUDX -21034.1 -168.202 18936.6 PRESSURE: 1348 -1659.22 -49.0741 10.1869 -49.0741 -1643.61 88.8832 10.1869 88.8832 -1763.42 GPRESSURE: 1348 -1626.57 -57.7734 25.1301 -50.3677 -1617.7 90.0839 8.69769 95.8013 -1722.97 ENERGY: 1348 3031.1466 4121.3778 5778.3435 14.2404 -106410.0866 5605.7752 0.0000 0.0000 0.0000 -87859.2031 0.0000 -87859.2031 -87859.2031 0.0000 -1688.7491 -1655.7456 389376.0663 -1688.7491 -1655.7456 LINE MINIMIZER BRACKET: DX 0.00030865 2.81143e-05 DU -3.24844 0.0165364 DUDX -21034.1 -168.202 1737.86 PRESSURE: 1349 -1658.23 -48.7044 10.2727 -48.7044 -1642.93 89.1537 10.2727 89.1537 -1762.38 GPRESSURE: 1349 -1626.51 -57.5697 25.2434 -50.0932 -1617.43 90.2487 8.84268 95.9 -1722.72 ENERGY: 1349 3030.5434 4121.1784 5778.3583 14.2364 -106409.0576 5605.5089 0.0000 0.0000 0.0000 -87859.2322 0.0000 -87859.2322 -87859.2322 0.0000 -1687.8457 -1655.5523 389376.0663 -1687.8457 -1655.5523 LINE MINIMIZER BRACKET: DX 3.12597e-06 2.49883e-05 DU -0.0125939 0.0291303 DUDX -168.202 43.9692 1737.86 LINE MINIMIZER REDUCING GRADIENT FROM 60320.6 TO 60.3206 PRESSURE: 1350 -1672.89 -46.4121 5.36316 -46.4121 -1648.74 92.4487 5.36316 92.4487 -1769.64 GPRESSURE: 1350 -1633.32 -55.6042 20.3395 -49.5246 -1620.02 94.2704 3.94035 102.031 -1723.63 TIMING: 1350 CPU: 224.524, 0.157489/step Wall: 224.524, 0.157489/step, 0.115929 hours remaining, 2581.585938 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: 1350 3031.4322 4120.6237 5777.7969 14.3152 -106437.5021 5608.1197 0.0000 0.0000 0.0000 -87885.2143 0.0000 -87885.2143 -87885.2143 0.0000 -1697.0921 -1658.9933 389376.0663 -1697.0921 -1658.9933 PRESSURE: 1351 -1706.18 -44.351 0.531817 -44.351 -1672.13 95.6049 0.531817 95.6049 -1793.62 GPRESSURE: 1351 -1639.93 -53.6128 15.3252 -49.0975 -1621.82 98.258 -1.0429 108.182 -1724.24 ENERGY: 1351 3043.2445 4125.3278 5777.4750 14.4779 -106466.5439 5613.5382 0.0000 0.0000 0.0000 -87892.4805 0.0000 -87892.4805 -87892.4805 0.0000 -1723.9736 -1661.9986 389376.0663 -1723.9736 -1661.9986 PRESSURE: 1352 -1828.35 -40.845 -8.83758 -40.845 -1771.71 102.334 -8.83758 102.334 -1891.75 GPRESSURE: 1352 -1652.26 -49.5477 5.09587 -48.5523 -1623.21 106.828 -11.1198 121.207 -1724.22 ENERGY: 1352 3100.5152 4150.5403 5777.5302 15.0556 -106526.5000 5633.1085 0.0000 0.0000 0.0000 -87849.7501 0.0000 -87849.7501 -87849.7501 0.0000 -1830.6063 -1666.5655 389376.0663 -1830.6063 -1666.5655 LINE MINIMIZER BRACKET: DX 0.000585568 0.00117114 DU -7.26618 42.7303 DUDX -28507.5 3679.57 70036.5 PRESSURE: 1353 -1701.36 -44.5388 1.07543 -44.5388 -1668.53 95.2522 1.07543 95.2522 -1790.02 GPRESSURE: 1353 -1639.12 -53.807 15.8972 -49.1051 -1621.62 97.8048 -0.476712 107.482 -1724.19 ENERGY: 1353 3041.3355 4124.5233 5777.4999 14.4550 -106463.1545 5612.7741 0.0000 0.0000 0.0000 -87892.5667 0.0000 -87892.5667 -87892.5667 0.0000 -1719.9694 -1661.6406 389376.0663 -1719.9694 -1661.6406 LINE MINIMIZER BRACKET: DX 0.000518605 6.69627e-05 DU -7.35238 0.0861997 DUDX -28507.5 -27.3371 3679.57 LINE MINIMIZER REDUCING GRADIENT FROM 64652.9 TO 64.6529 PRESSURE: 1354 -1683.9 -44.9654 -0.843483 -44.9654 -1676.71 101.351 -0.843483 101.351 -1782.9 GPRESSURE: 1354 -1623.86 -54.1341 13.7682 -51.4147 -1624.97 101.273 -3.24605 111.886 -1718.4 ENERGY: 1354 3038.6917 4123.3824 5776.9680 14.5146 -106485.3638 5615.3342 0.0000 0.0000 0.0000 -87916.4729 0.0000 -87916.4729 -87916.4729 0.0000 -1714.5029 -1655.7427 389376.0663 -1714.5029 -1655.7427 PRESSURE: 1355 -1687.01 -45.0318 -2.80216 -45.0318 -1704.06 107.785 -2.80216 107.785 -1793.65 GPRESSURE: 1355 -1609.1 -54.1633 11.5383 -53.5038 -1627.6 104.882 -6.06022 116.484 -1711.95 ENERGY: 1355 3052.5388 4128.0100 5776.6835 14.6273 -106508.0479 5621.0057 0.0000 0.0000 0.0000 -87915.1825 0.0000 -87915.1825 -87915.1825 0.0000 -1728.2417 -1649.5492 389376.0663 -1728.2417 -1649.5492 LINE MINIMIZER BRACKET: DX 0.00056055 0.00056055 DU -23.9062 1.29044 DUDX -64652.9 -20077.4 24732.1 PRESSURE: 1356 -1682.72 -45.0277 -1.70527 -45.0277 -1686.69 104.21 -1.70527 104.21 -1785.52 GPRESSURE: 1356 -1617.15 -54.1699 12.7949 -52.3624 -1626.32 102.888 -4.4923 113.944 -1715.6 ENERGY: 1356 3042.8606 4124.7445 5776.8098 14.5586 -106495.4979 5617.4888 0.0000 0.0000 0.0000 -87919.0357 0.0000 -87919.0357 -87919.0357 0.0000 -1718.3107 -1653.0228 389376.0663 -1718.3107 -1653.0228 LINE MINIMIZER BRACKET: DX 0.000251444 0.000309105 DU -2.56277 3.85321 DUDX -20077.4 -22.0592 24732.1 LINE MINIMIZER REDUCING GRADIENT FROM 61768.2 TO 61.7682 PRESSURE: 1357 -1667.05 -47.276 -2.08661 -47.276 -1673.15 100.742 -2.08661 100.742 -1770.27 GPRESSURE: 1357 -1616.92 -54.7675 9.94146 -54.4176 -1623.02 99.8548 -7.09569 110.526 -1712.21 ENERGY: 1357 3037.4300 4121.5272 5776.4704 14.4963 -106501.9185 5617.9167 0.0000 0.0000 0.0000 -87934.0778 0.0000 -87934.0778 -87934.0778 0.0000 -1703.4890 -1650.7195 389376.0663 -1703.4890 -1650.7195 PRESSURE: 1358 -1656.12 -49.4409 -2.37006 -49.4409 -1664.42 97.3404 -2.37006 97.3404 -1759.46 GPRESSURE: 1358 -1616.64 -55.2557 7.18691 -56.3885 -1619.77 96.8668 -9.57302 107.161 -1708.83 ENERGY: 1358 3035.0261 4119.6237 5776.1912 14.4493 -106508.6025 5619.0713 0.0000 0.0000 0.0000 -87944.2409 0.0000 -87944.2409 -87944.2409 0.0000 -1693.3346 -1648.4145 389376.0663 -1693.3346 -1648.4145 PRESSURE: 1359 -1648.21 -53.7525 -3.12768 -53.7525 -1660.71 90.6785 -3.12768 90.6785 -1750.59 GPRESSURE: 1359 -1615.63 -56.1265 1.46878 -60.2808 -1612.72 90.9624 -14.6341 100.529 -1701.48 ENERGY: 1359 3039.3152 4119.7549 5775.8114 14.4005 -106522.2464 5623.5953 0.0000 0.0000 0.0000 -87949.3691 0.0000 -87949.3691 -87949.3691 0.0000 -1686.5023 -1643.2753 389376.0663 -1686.5023 -1643.2753 PRESSURE: 1360 -1688.46 -61.8314 -3.98666 -61.8314 -1707.97 78.4672 -3.98666 78.4672 -1785.03 GPRESSURE: 1360 -1612.03 -57.0051 -9.25927 -67.482 -1596.38 79.8845 -23.6773 88.1267 -1685.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360 3084.8371 4135.7618 5775.7481 14.4773 -106551.1796 5641.7874 0.0000 0.0000 0.0000 -87898.5679 0.0000 -87898.5679 -87898.5679 0.0000 -1727.1534 -1631.1950 389376.0663 -1727.1534 -1631.1950 LINE MINIMIZER BRACKET: DX 0.000568653 0.00113731 DU -5.12824 50.8012 DUDX -26642.5 8703.75 81042.7 PRESSURE: 1361 -1648.34 -52.7114 -2.92157 -52.7114 -1659.89 92.2826 -2.92157 92.2826 -1751.1 GPRESSURE: 1361 -1615.84 -55.936 2.88706 -59.3385 -1614.48 92.3845 -13.381 102.135 -1703.27 ENERGY: 1361 3037.1350 4119.2364 5775.8828 14.4069 -106518.7885 5622.2080 0.0000 0.0000 0.0000 -87949.9194 0.0000 -87949.9194 -87949.9194 0.0000 -1686.4440 -1644.5300 389376.0663 -1686.4440 -1644.5300 LINE MINIMIZER BRACKET: DX 0.000429012 0.000139641 DU -5.6785 0.550258 DUDX -26642.5 -9.46875 8703.75 LINE MINIMIZER REDUCING GRADIENT FROM 60925.7 TO 60.9257 PRESSURE: 1362 -1635.41 -55.6516 -4.21251 -55.6516 -1635.97 85.7271 -4.21251 85.7271 -1731.34 GPRESSURE: 1362 -1618.54 -55.3104 -3.18034 -61.0452 -1608.03 88.6759 -18.2101 96.1895 -1693.61 ENERGY: 1362 3032.3828 4114.2807 5775.2290 14.2600 -106534.9798 5624.1960 0.0000 0.0000 0.0000 -87974.6313 0.0000 -87974.6313 -87974.6313 0.0000 -1667.5733 -1640.0599 389376.0663 -1667.5733 -1640.0599 PRESSURE: 1363 -1640.89 -58.1239 -5.42816 -58.1239 -1629.63 79.3278 -5.42816 79.3278 -1728.39 GPRESSURE: 1363 -1621.1 -54.285 -9.13826 -62.4077 -1600.67 85.0882 -22.8863 90.3795 -1683.19 ENERGY: 1363 3039.7743 4114.3034 5774.7924 14.2165 -106551.6069 5629.1572 0.0000 0.0000 0.0000 -87979.3631 0.0000 -87979.3631 -87979.3631 0.0000 -1666.3030 -1634.9854 389376.0663 -1666.3030 -1634.9854 PRESSURE: 1364 -1706.93 -61.6179 -8.20904 -61.6179 -1669.76 66.6281 -8.20904 66.6281 -1773.63 GPRESSURE: 1364 -1625.66 -50.9444 -21.2605 -64.127 -1583.57 77.7754 -32.2878 78.6871 -1660.22 ENERGY: 1364 3091.3460 4129.4178 5774.5638 14.4438 -106586.5164 5648.3071 0.0000 0.0000 0.0000 -87928.4380 0.0000 -87928.4380 -87928.4380 0.0000 -1716.7732 -1623.1528 389376.0663 -1716.7732 -1623.1528 LINE MINIMIZER BRACKET: DX 0.000566527 0.00113305 DU -4.73184 50.9251 DUDX -25983.1 9168.92 81047.4 PRESSURE: 1365 -1637.57 -57.4879 -5.11325 -57.4879 -1629.5 80.9712 -5.11325 80.9712 -1727.44 GPRESSURE: 1365 -1620.34 -54.5558 -7.58974 -62.0509 -1602.58 86.0053 -21.6795 91.8668 -1685.89 ENERGY: 1365 3036.6660 4113.8149 5774.8857 14.2179 -106547.1114 5627.5680 0.0000 0.0000 0.0000 -87979.9590 0.0000 -87979.9590 -87979.9590 0.0000 -1664.8346 -1636.2734 389376.0663 -1664.8346 -1636.2734 LINE MINIMIZER BRACKET: DX 0.000418295 0.000148232 DU -5.32772 0.595883 DUDX -25983.1 -62.2803 9168.92 PRESSURE: 1366 -1637.83 -57.547 -5.14521 -57.547 -1629.42 80.8047 -5.14521 80.8047 -1727.5 GPRESSURE: 1366 -1620.4 -54.5224 -7.74564 -62.0814 -1602.36 85.9123 -21.8017 91.7166 -1685.65 ENERGY: 1366 3036.9393 4113.8483 5774.8757 14.2174 -106547.5495 5627.7175 0.0000 0.0000 0.0000 -87979.9512 0.0000 -87979.9512 -87979.9512 0.0000 -1664.9172 -1636.1369 389376.0663 -1664.9172 -1636.1369 LINE MINIMIZER BRACKET: DX 0.000418295 1.48232e-05 DU -5.32772 0.00778873 DUDX -25983.1 -62.2803 859.423 PRESSURE: 1367 -1637.59 -57.4953 -5.11375 -57.4953 -1629.49 80.9607 -5.11375 80.9607 -1727.44 GPRESSURE: 1367 -1620.34 -54.5537 -7.60246 -62.0555 -1602.56 86.0026 -21.6888 91.8578 -1685.87 ENERGY: 1367 3036.6929 4113.8181 5774.8847 14.2178 -106547.1549 5627.5828 0.0000 0.0000 0.0000 -87979.9586 0.0000 -87979.9586 -87979.9586 0.0000 -1664.8420 -1636.2596 389376.0663 -1664.8420 -1636.2596 LINE MINIMIZER BRACKET: DX 0.000418295 1.48232e-06 DU -5.32772 0.000386844 DUDX -25983.1 -62.2803 29.9612 LINE MINIMIZER REDUCING GRADIENT FROM 67908.6 TO 67.9086 PRESSURE: 1368 -1634.04 -62.2366 -5.46141 -62.2366 -1632.25 81.9539 -5.46141 81.9539 -1718.51 GPRESSURE: 1368 -1609.34 -59.0067 -7.33097 -67.2764 -1605.42 83.9688 -21.0551 88.7434 -1671.57 ENERGY: 1368 3036.6505 4110.7681 5774.2229 14.1470 -106569.9817 5630.0966 0.0000 0.0000 0.0000 -88004.0967 0.0000 -88004.0967 -88004.0967 0.0000 -1661.5995 -1628.7769 389376.0663 -1661.5995 -1628.7769 PRESSURE: 1369 -1651.59 -66.468 -6.03063 -66.468 -1654.7 83.3382 -6.03063 83.3382 -1728.15 GPRESSURE: 1369 -1598.5 -63.1239 -7.08138 -72.1859 -1607.46 82.1375 -20.4401 85.8218 -1656.51 ENERGY: 1369 3051.8067 4113.5787 5773.8180 14.1870 -106593.3930 5635.9643 0.0000 0.0000 0.0000 -88004.0383 0.0000 -88004.0383 -88004.0383 0.0000 -1678.1468 -1620.8240 389376.0663 -1678.1468 -1620.8240 LINE MINIMIZER BRACKET: DX 0.000531765 0.000531765 DU -24.1381 0.0583769 DUDX -67908.6 -22637.1 22993 PRESSURE: 1370 -1640.16 -64.3187 -5.70319 -64.3187 -1641 82.6104 -5.70319 82.6104 -1720.95 GPRESSURE: 1370 -1603.97 -61.012 -7.18982 -69.6744 -1606.57 83.0476 -20.7294 87.2819 -1664.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 3042.2887 4111.4312 5773.9895 14.1527 -106581.5678 5632.5921 0.0000 0.0000 0.0000 -88007.1137 0.0000 -88007.1137 -88007.1137 0.0000 -1667.3715 -1624.8958 389376.0663 -1667.3715 -1624.8958 LINE MINIMIZER BRACKET: DX 0.000264599 0.000267166 DU -3.017 3.07537 DUDX -22637.1 5.60928 22993 LINE MINIMIZER REDUCING GRADIENT FROM 56202.3 TO 56.2023 PRESSURE: 1371 -1639.89 -64.5221 -5.61389 -64.5221 -1639.43 83.2514 -5.61389 83.2514 -1711.59 GPRESSURE: 1371 -1606.47 -62.4464 -5.93247 -71.3494 -1606.45 81.4883 -19.2446 86.2556 -1658.4 ENERGY: 1371 3040.4004 4109.2241 5773.6227 14.1414 -106591.3530 5632.9652 0.0000 0.0000 0.0000 -88020.9991 0.0000 -88020.9991 -88020.9991 0.0000 -1663.6385 -1623.7745 389376.0663 -1663.6385 -1623.7745 PRESSURE: 1372 -1643.97 -64.7241 -5.59798 -64.7241 -1642.17 84.0998 -5.59798 84.0998 -1706.04 GPRESSURE: 1372 -1609.08 -63.8928 -4.71564 -73.0273 -1606.28 80.0684 -17.8061 85.3788 -1652.42 ENERGY: 1372 3041.3973 4108.2422 5773.3120 14.1496 -106601.3308 5634.0165 0.0000 0.0000 0.0000 -88030.2132 0.0000 -88030.2132 -88030.2132 0.0000 -1664.0594 -1622.5918 389376.0663 -1664.0594 -1622.5918 PRESSURE: 1373 -1664.59 -64.8637 -5.27865 -64.8637 -1660.19 86.0512 -5.27865 86.0512 -1706.7 GPRESSURE: 1373 -1613.96 -66.5754 -1.93103 -76.0839 -1605.54 77.2723 -14.5395 83.6965 -1640.02 ENERGY: 1373 3052.0129 4109.9687 5772.8574 14.2266 -106621.6739 5638.1787 0.0000 0.0000 0.0000 -88034.4296 0.0000 -88034.4296 -88034.4296 0.0000 -1677.1605 -1619.8398 389376.0663 -1677.1605 -1619.8398 PRESSURE: 1374 -1756.31 -64.6904 -4.70168 -64.6904 -1746.05 91.4372 -4.70168 91.4372 -1754.8 GPRESSURE: 1374 -1622.94 -71.5289 3.82791 -81.5962 -1602.33 72.2586 -7.74432 81.0059 -1612.81 ENERGY: 1374 3107.8839 4128.2816 5772.5994 14.6381 -106663.9802 5654.9499 0.0000 0.0000 0.0000 -87985.6274 0.0000 -87985.6274 -87985.6274 0.0000 -1752.3876 -1612.6929 389376.0663 -1752.3876 -1612.6929 LINE MINIMIZER BRACKET: DX 0.000579887 0.00115977 DU -4.21643 48.8022 DUDX -23599.6 9083.66 75510.3 PRESSURE: 1375 -1657.25 -64.8221 -5.34532 -64.8221 -1653.52 85.4543 -5.34532 85.4543 -1705.01 GPRESSURE: 1375 -1612.7 -65.8228 -2.69028 -75.2346 -1605.81 78.0246 -15.433 84.1364 -1643.59 ENERGY: 1375 3047.9127 4108.9946 5772.9615 14.1969 -106616.0151 5636.7452 0.0000 0.0000 0.0000 -88035.2042 0.0000 -88035.2042 -88035.2042 0.0000 -1671.9259 -1620.7022 389376.0663 -1671.9259 -1620.7022 LINE MINIMIZER BRACKET: DX 0.000418849 0.000161038 DU -4.991 0.774562 DUDX -23599.6 -12.9514 9083.66 LINE MINIMIZER REDUCING GRADIENT FROM 59053.5 TO 59.0535 PRESSURE: 1376 -1646.2 -66.1013 -5.56026 -66.1013 -1645.44 81.1486 -5.56026 81.1486 -1684.43 GPRESSURE: 1376 -1616.57 -67.2319 -2.23051 -77.1569 -1605.26 76.1848 -13.7609 81.791 -1633.2 ENERGY: 1376 3042.0886 4106.4201 5772.2301 14.2582 -106631.1885 5638.3319 0.0000 0.0000 0.0000 -88057.8596 0.0000 -88057.8596 -88057.8596 0.0000 -1658.6914 -1618.3425 389376.0663 -1658.6914 -1618.3425 PRESSURE: 1377 -1653.03 -67.177 -6.0744 -67.177 -1654.64 76.9006 -6.0744 76.9006 -1680.22 GPRESSURE: 1377 -1620.79 -68.4665 -1.76572 -78.8882 -1604.15 74.5216 -12.0364 79.6764 -1622.17 ENERGY: 1377 3049.0675 4109.1323 5771.7256 14.4180 -106647.0308 5642.8116 0.0000 0.0000 0.0000 -88059.8757 0.0000 -88059.8757 -88059.8757 0.0000 -1662.6326 -1615.7057 389376.0663 -1662.6326 -1615.7057 PRESSURE: 1378 -1719.81 -68.4802 -8.03253 -68.4802 -1723.92 68.7919 -8.03253 68.7919 -1720.46 GPRESSURE: 1378 -1629.74 -70.1179 -0.91479 -81.4743 -1599.69 71.7001 -8.5014 76.1593 -1597.3 ENERGY: 1378 3101.9197 4130.4509 5771.3787 15.0299 -106680.1687 5660.7067 0.0000 0.0000 0.0000 -88000.6829 0.0000 -88000.6829 -88000.6829 0.0000 -1721.3975 -1608.9114 389376.0663 -1721.3975 -1608.9114 LINE MINIMIZER BRACKET: DX 0.000558584 0.00111717 DU -2.01615 59.1929 DUDX -22057.7 15141.6 91029.5 PRESSURE: 1379 -1648.14 -66.7845 -5.84825 -66.7845 -1648.89 78.6472 -5.84825 78.6472 -1679.93 GPRESSURE: 1379 -1619.06 -68.0057 -1.97162 -78.2332 -1604.7 75.2117 -12.76 80.543 -1626.68 ENERGY: 1379 3044.7054 4107.4003 5771.9022 14.3417 -106640.5637 5640.6510 0.0000 0.0000 0.0000 -88061.5631 0.0000 -88061.5631 -88061.5631 0.0000 -1658.9852 -1616.8144 389376.0663 -1658.9852 -1616.8144 LINE MINIMIZER BRACKET: DX 0.000333053 0.000225531 DU -3.70355 1.68741 DUDX -22057.7 84.1643 15141.6 PRESSURE: 1380 -1647.64 -66.7171 -5.83262 -66.7171 -1648.28 78.906 -5.83262 78.906 -1680.09 GPRESSURE: 1380 -1618.79 -67.9289 -2.01374 -78.1277 -1604.78 75.317 -12.8795 80.6724 -1627.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 3044.2387 4107.2176 5771.9314 14.3318 -106639.6033 5640.3724 0.0000 0.0000 0.0000 -88061.5114 0.0000 -88061.5114 -88061.5114 0.0000 -1658.6690 -1616.9600 389376.0663 -1658.6690 -1616.9600 LINE MINIMIZER BRACKET: DX 3.33053e-05 0.000225531 DU -0.051744 1.68741 DUDX -2134.83 84.1643 15141.6 PRESSURE: 1381 -1648.07 -66.7759 -5.84217 -66.7759 -1648.83 78.667 -5.84217 78.667 -1679.95 GPRESSURE: 1381 -1619.02 -67.9958 -1.9716 -78.2205 -1604.71 75.2161 -12.7679 80.5503 -1626.75 ENERGY: 1381 3044.6567 4107.3812 5771.9051 14.3407 -106640.4637 5640.6227 0.0000 0.0000 0.0000 -88061.5574 0.0000 -88061.5574 -88061.5574 0.0000 -1658.9469 -1616.8251 389376.0663 -1658.9469 -1616.8251 LINE MINIMIZER BRACKET: DX 3.33053e-06 0.000225531 DU -0.00571752 1.68741 DUDX -137.539 84.1643 15141.6 PRESSURE: 1382 -1648.13 -66.7835 -5.84761 -66.7835 -1648.88 78.6505 -5.84761 78.6505 -1679.93 GPRESSURE: 1382 -1619.06 -68.0046 -1.97161 -78.2317 -1604.7 75.2133 -12.7607 80.545 -1626.69 ENERGY: 1382 3044.7005 4107.3984 5771.9025 14.3416 -106640.5537 5640.6481 0.0000 0.0000 0.0000 -88061.5626 0.0000 -88061.5626 -88061.5626 0.0000 -1658.9813 -1616.8154 389376.0663 -1658.9813 -1616.8154 LINE MINIMIZER BRACKET: DX 3.33053e-07 0.000225531 DU -0.000511808 1.68741 DUDX 61.9558 84.1643 15141.6 PRESSURE: 1383 -1648.14 -66.7845 -5.84825 -66.7845 -1648.89 78.6472 -5.84825 78.6472 -1679.93 GPRESSURE: 1383 -1619.06 -68.0057 -1.97162 -78.2332 -1604.7 75.2117 -12.76 80.543 -1626.68 ENERGY: 1383 3044.7054 4107.4003 5771.9022 14.3417 -106640.5637 5640.6510 0.0000 0.0000 0.0000 -88061.5631 0.0000 -88061.5631 -88061.5631 0.0000 -1658.9852 -1616.8144 389376.0663 -1658.9852 -1616.8144 LINE MINIMIZER REDUCING GRADIENT FROM 62071.4 TO 62.0714 PRESSURE: 1384 -1640.28 -72.875 -8.07463 -72.875 -1642.81 70.4916 -8.07463 70.4916 -1661.75 GPRESSURE: 1384 -1620.51 -70.3123 -2.87524 -79.3154 -1612.22 71.1673 -12.691 73.9382 -1617.93 ENERGY: 1384 3036.8726 4106.2719 5771.1624 14.3520 -106655.3842 5641.7126 0.0000 0.0000 0.0000 -88085.0126 0.0000 -88085.0126 -88085.0126 0.0000 -1648.2806 -1616.8858 389376.0663 -1648.2806 -1616.8858 PRESSURE: 1385 -1650.85 -78.848 -10.5711 -78.848 -1654.39 62.3547 -10.5711 62.3547 -1660.45 GPRESSURE: 1385 -1621.83 -72.3441 -4.01355 -80.1323 -1618.82 67.0394 -12.8468 67.3243 -1608.12 ENERGY: 1385 3041.5348 4110.2602 5770.6429 14.4356 -106670.6152 5645.8018 0.0000 0.0000 0.0000 -88087.9399 0.0000 -88087.9399 -88087.9399 0.0000 -1655.2310 -1616.2578 389376.0663 -1655.2310 -1616.2578 PRESSURE: 1386 -1727.65 -90.6807 -16.0077 -90.6807 -1730.24 46.872 -16.0077 46.872 -1710.37 GPRESSURE: 1386 -1624.29 -75.7036 -6.6463 -81.1234 -1629.27 59.0015 -13.5063 54.5243 -1586.74 ENERGY: 1386 3089.1204 4133.5202 5770.2508 14.8115 -106703.0620 5663.3342 0.0000 0.0000 0.0000 -88032.0249 0.0000 -88032.0249 -88032.0249 0.0000 -1722.7540 -1613.4335 389376.0663 -1722.7540 -1613.4335 LINE MINIMIZER BRACKET: DX 0.000540152 0.0010803 DU -2.92728 55.915 DUDX -24545.3 13274.4 90783.1 PRESSURE: 1387 -1645 -76.7443 -9.66374 -76.7443 -1648.27 65.2041 -9.66374 65.2041 -1658.96 GPRESSURE: 1387 -1621.38 -71.6587 -3.59566 -79.8738 -1616.59 68.484 -12.7775 69.6428 -1611.72 ENERGY: 1387 3038.4412 4108.2594 5770.8023 14.3977 -106665.1597 5643.9994 0.0000 0.0000 0.0000 -88089.2596 0.0000 -88089.2596 -88089.2596 0.0000 -1650.7428 -1616.5646 389376.0663 -1650.7428 -1616.5646 LINE MINIMIZER BRACKET: DX 0.000348371 0.00019178 DU -4.24701 1.31974 DUDX -24545.3 -201.061 13274.4 PRESSURE: 1388 -1645.45 -76.9475 -9.76338 -76.9475 -1648.72 64.9194 -9.76338 64.9194 -1658.97 GPRESSURE: 1388 -1621.4 -71.7218 -3.64774 -79.8925 -1616.76 68.3404 -12.793 69.41 -1611.32 ENERGY: 1388 3038.6791 4108.4306 5770.7851 14.4011 -106665.6569 5644.1622 0.0000 0.0000 0.0000 -88089.1988 0.0000 -88089.1988 -88089.1988 0.0000 -1651.0458 -1616.4923 389376.0663 -1651.0458 -1616.4923 LINE MINIMIZER BRACKET: DX 0.000348371 1.9178e-05 DU -4.24701 0.0608374 DUDX -24545.3 -201.061 1144.32 PRESSURE: 1389 -1645.03 -76.7607 -9.67574 -76.7607 -1648.31 65.1697 -9.67574 65.1697 -1658.97 GPRESSURE: 1389 -1621.38 -71.6608 -3.60322 -79.8718 -1616.6 68.4632 -12.7815 69.6134 -1611.69 ENERGY: 1389 3038.4643 4108.2762 5770.8006 14.3980 -106665.2086 5644.0155 0.0000 0.0000 0.0000 -88089.2539 0.0000 -88089.2539 -88089.2539 0.0000 -1650.7712 -1616.5562 389376.0663 -1650.7712 -1616.5562 LINE MINIMIZER BRACKET: DX 0.000348371 1.9178e-06 DU -4.24701 0.0057609 DUDX -24545.3 -201.061 -66.5706 PRESSURE: 1390 -1645 -76.7443 -9.66374 -76.7443 -1648.27 65.2041 -9.66374 65.2041 -1658.96 GPRESSURE: 1390 -1621.38 -71.6587 -3.59566 -79.8738 -1616.59 68.484 -12.7775 69.6428 -1611.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 3038.4412 4108.2594 5770.8023 14.3977 -106665.1597 5643.9994 0.0000 0.0000 0.0000 -88089.2596 0.0000 -88089.2596 -88089.2596 0.0000 -1650.7428 -1616.5646 389376.0663 -1650.7428 -1616.5646 LINE MINIMIZER REDUCING GRADIENT FROM 57766.9 TO 57.7669 PRESSURE: 1391 -1670.42 -74.0808 -11.2343 -74.0808 -1647.18 56.8721 -11.2343 56.8721 -1646.96 GPRESSURE: 1391 -1639.46 -66.4971 -4.51785 -72.201 -1621.43 60.8868 -13.5709 60.691 -1604.63 ENERGY: 1391 3035.3559 4108.5014 5770.1215 14.3075 -106684.5943 5644.7749 0.0000 0.0000 0.0000 -88111.5330 0.0000 -88111.5330 -88111.5330 0.0000 -1654.8524 -1621.8367 389376.0663 -1654.8524 -1621.8367 PRESSURE: 1392 -1713.5 -70.9831 -12.7156 -70.9831 -1662.92 48.7747 -12.7156 48.7747 -1651.29 GPRESSURE: 1392 -1657.81 -61.0581 -5.2233 -64.2248 -1625.74 53.2663 -14.233 51.7445 -1597.41 ENERGY: 1392 3044.2202 4113.8346 5769.6380 14.3116 -106704.7904 5648.3406 0.0000 0.0000 0.0000 -88114.4454 0.0000 -88114.4454 -88114.4454 0.0000 -1675.9033 -1626.9879 389376.0663 -1675.9033 -1626.9879 PRESSURE: 1393 -1852.13 -64.2313 -15.3293 -64.2313 -1743.56 33.897 -15.3293 33.897 -1707.54 GPRESSURE: 1393 -1694.79 -49.9493 -6.01812 -48.1076 -1631.62 38.3092 -15.1797 34.2885 -1580.81 ENERGY: 1393 3098.3831 4139.7525 5769.2493 14.5908 -106746.4626 5664.0820 0.0000 0.0000 0.0000 -88060.4048 0.0000 -88060.4048 -88060.4048 0.0000 -1767.7457 -1635.7400 389376.0663 -1767.7457 -1635.7400 LINE MINIMIZER BRACKET: DX 0.000556496 0.00111299 DU -2.91236 54.0405 DUDX -22680.7 12642.7 84767.2 PRESSURE: 1394 -1696.27 -72.0638 -12.2147 -72.0638 -1655.5 51.5806 -12.2147 51.5806 -1647.92 GPRESSURE: 1394 -1651.31 -62.9473 -5.00815 -67.0145 -1624.33 55.933 -14.0291 54.8804 -1600.01 ENERGY: 1394 3039.7143 4111.3672 5769.7866 14.2996 -106697.5983 5646.7574 0.0000 0.0000 0.0000 -88115.6732 0.0000 -88115.6732 -88115.6732 0.0000 -1666.5610 -1625.2167 389376.0663 -1666.5610 -1625.2167 LINE MINIMIZER BRACKET: DX 0.000359708 0.000196788 DU -4.14018 1.22782 DUDX -22680.7 111.869 12642.7 PRESSURE: 1395 -1693.35 -72.2685 -12.1192 -72.2685 -1654.31 52.1066 -12.1192 52.1066 -1647.5 GPRESSURE: 1395 -1650.12 -63.304 -4.96387 -67.5334 -1624.01 56.4304 -13.9837 55.4635 -1600.46 ENERGY: 1395 3039.0532 4110.9849 5769.8164 14.2986 -106696.2637 5646.5062 0.0000 0.0000 0.0000 -88115.6043 0.0000 -88115.6043 -88115.6043 0.0000 -1665.0521 -1624.8617 389376.0663 -1665.0521 -1624.8617 LINE MINIMIZER BRACKET: DX 3.59708e-05 0.000196788 DU -0.0689359 1.22782 DUDX -2173.13 111.869 12642.7 PRESSURE: 1396 -1696 -72.0797 -12.1967 -72.0797 -1655.4 51.6316 -12.1967 51.6316 -1647.89 GPRESSURE: 1396 -1651.22 -62.9775 -4.99567 -67.0621 -1624.32 55.9812 -14.0172 54.9372 -1600.07 ENERGY: 1396 3039.6459 4111.3280 5769.7896 14.2995 -106697.4874 5646.7317 0.0000 0.0000 0.0000 -88115.6926 0.0000 -88115.6926 -88115.6926 0.0000 -1666.4295 -1625.2033 389376.0663 -1666.4295 -1625.2033 LINE MINIMIZER BRACKET: DX 3.23737e-05 3.59708e-06 DU -0.0883553 0.0194194 DUDX -2173.13 -116.734 111.869 PRESSURE: 1397 -1696.02 -72.0758 -12.1996 -72.0758 -1655.41 51.627 -12.1996 51.627 -1647.89 GPRESSURE: 1397 -1651.22 -62.9721 -4.998 -67.0551 -1624.32 55.9769 -14.0195 54.932 -1600.06 ENERGY: 1397 3039.6528 4111.3319 5769.7893 14.2995 -106697.4956 5646.7343 0.0000 0.0000 0.0000 -88115.6878 0.0000 -88115.6878 -88115.6878 0.0000 -1666.4397 -1625.2018 389376.0663 -1666.4397 -1625.2018 LINE MINIMIZER BRACKET: DX 3.23737e-05 3.59708e-07 DU -0.0883553 0.00478172 DUDX -2173.13 -116.734 -93.8288 PRESSURE: 1398 -1696 -72.0797 -12.1967 -72.0797 -1655.4 51.6316 -12.1967 51.6316 -1647.89 GPRESSURE: 1398 -1651.22 -62.9775 -4.99567 -67.0621 -1624.32 55.9812 -14.0172 54.9372 -1600.07 ENERGY: 1398 3039.6459 4111.3280 5769.7896 14.2995 -106697.4874 5646.7317 0.0000 0.0000 0.0000 -88115.6926 0.0000 -88115.6926 -88115.6926 0.0000 -1666.4295 -1625.2033 389376.0663 -1666.4295 -1625.2033 LINE MINIMIZER REDUCING GRADIENT FROM 57903.3 TO 57.9033 PRESSURE: 1399 -1709.67 -67.8943 -11.1735 -67.8943 -1659.98 45.3438 -11.1735 45.3438 -1637.74 GPRESSURE: 1399 -1656.95 -60.4134 -5.14337 -63.7949 -1625.23 52.5499 -15.3397 52.1905 -1594.61 ENERGY: 1399 3039.2044 4112.1902 5769.1439 14.2235 -106719.6196 5647.4245 0.0000 0.0000 0.0000 -88137.4331 0.0000 -88137.4331 -88137.4331 0.0000 -1669.1321 -1625.5990 389376.0663 -1669.1321 -1625.5990 PRESSURE: 1400 -1740.9 -63.8622 -10.4007 -63.8622 -1681.12 39.5712 -10.4007 39.5712 -1644.12 GPRESSURE: 1400 -1662.91 -57.8708 -5.24081 -60.5957 -1625.39 49.2883 -16.7198 49.6309 -1588.88 TIMING: 1400 CPU: 232.609, 0.161708/step Wall: 232.609, 0.161708/step, 0.116789 hours remaining, 2582.109375 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: 1400 3051.0944 4118.2682 5768.7102 14.3081 -106742.3365 5650.9444 0.0000 0.0000 0.0000 -88139.0111 0.0000 -88139.0111 -88139.0111 0.0000 -1688.7137 -1625.7259 389376.0663 -1688.7137 -1625.7259 PRESSURE: 1401 -1856.42 -56.1563 -9.45299 -56.1563 -1773.03 28.9905 -9.45299 28.9905 -1706.08 GPRESSURE: 1401 -1675.78 -52.6999 -5.21062 -54.2435 -1623.65 42.6025 -19.4949 44.2639 -1575.94 ENERGY: 1401 3112.3302 4145.9585 5768.4862 14.9559 -106789.6229 5666.7167 0.0000 0.0000 0.0000 -88081.1754 0.0000 -88081.1754 -88081.1754 0.0000 -1778.5083 -1625.1202 389376.0663 -1778.5083 -1625.1202 LINE MINIMIZER BRACKET: DX 0.00054971 0.00109942 DU -1.57798 57.8357 DUDX -21271.9 15513.5 90332.4 PRESSURE: 1402 -1725.52 -65.6019 -10.7483 -65.6019 -1670.15 41.9255 -10.7483 41.9255 -1639.39 GPRESSURE: 1402 -1660.31 -58.9936 -5.25647 -61.9993 -1625.38 50.6209 -16.1845 50.6766 -1591.31 ENERGY: 1402 3044.5704 4115.0693 5768.8672 14.2529 -106732.6378 5649.1109 0.0000 0.0000 0.0000 -88140.7671 0.0000 -88140.7671 -88140.7671 0.0000 -1678.3523 -1625.6647 389376.0663 -1678.3523 -1625.6647 LINE MINIMIZER BRACKET: DX 0.000317772 0.000231938 DU -3.33402 1.75604 DUDX -21271.9 -38.6171 15513.5 LINE MINIMIZER REDUCING GRADIENT FROM 57335 TO 57.335 PRESSURE: 1403 -1716.17 -67.2458 -12.457 -67.2458 -1668.22 40.1067 -12.457 40.1067 -1627.3 GPRESSURE: 1403 -1658.7 -60.9191 -7.96177 -65.5561 -1625.26 51.1089 -19.9235 52.3371 -1588.9 ENERGY: 1403 3042.1052 4114.4537 5768.2899 14.3058 -106750.6567 5648.5218 0.0000 0.0000 0.0000 -88162.9803 0.0000 -88162.9803 -88162.9803 0.0000 -1670.5592 -1624.2870 389376.0663 -1670.5592 -1624.2870 PRESSURE: 1404 -1723.5 -68.8817 -14.4171 -68.8817 -1683.25 38.7853 -14.4171 38.7853 -1631.45 GPRESSURE: 1404 -1656.84 -62.6437 -10.5612 -68.9265 -1624.7 51.6251 -23.5825 54.0124 -1586.06 ENERGY: 1404 3050.7720 4118.5210 5767.9370 14.4991 -106769.2817 5650.7122 0.0000 0.0000 0.0000 -88166.8405 0.0000 -88166.8405 -88166.8405 0.0000 -1679.4020 -1622.5298 389376.0663 -1679.4020 -1622.5298 PRESSURE: 1405 -1788.4 -71.9323 -18.8985 -71.9323 -1762.97 38.4737 -18.8985 38.4737 -1688.01 GPRESSURE: 1405 -1652.34 -65.2434 -15.2494 -74.824 -1621.06 53.416 -30.5019 58.1477 -1578.4 ENERGY: 1405 3101.8686 4140.6086 5767.9240 15.3185 -106807.9288 5663.6751 0.0000 0.0000 0.0000 -88118.5341 0.0000 -88118.5341 -88118.5341 0.0000 -1746.4624 -1617.2650 389376.0663 -1746.4624 -1617.2650 LINE MINIMIZER BRACKET: DX 0.000547134 0.00109427 DU -3.8602 48.3065 DUDX -23743.1 9971.64 78568.2 PRESSURE: 1406 -1719.59 -68.3895 -13.7751 -68.3895 -1677.03 39.1017 -13.7751 39.1017 -1628.46 GPRESSURE: 1406 -1657.37 -62.1433 -9.76769 -67.951 -1624.84 51.4517 -22.4745 53.5022 -1586.85 ENERGY: 1406 3047.0795 4116.8466 5768.0167 14.4278 -106763.7007 5649.7797 0.0000 0.0000 0.0000 -88167.5502 0.0000 -88167.5502 -88167.5502 0.0000 -1675.0277 -1623.0204 389376.0663 -1675.0277 -1623.0204 LINE MINIMIZER BRACKET: DX 0.000386923 0.000160212 DU -4.5699 0.709708 DUDX -23743.1 74.4658 9971.64 PRESSURE: 1407 -1718.87 -68.3062 -13.6175 -68.3062 -1675.8 39.1802 -13.6175 39.1802 -1627.97 GPRESSURE: 1407 -1657.51 -62.0564 -9.56971 -67.7458 -1624.93 51.4081 -22.2022 53.3739 -1587.05 ENERGY: 1407 3046.3314 4116.5022 5768.0389 14.4124 -106762.3890 5649.5908 0.0000 0.0000 0.0000 -88167.5133 0.0000 -88167.5133 -88167.5133 0.0000 -1674.2130 -1623.1633 389376.0663 -1674.2130 -1623.1633 LINE MINIMIZER BRACKET: DX 3.86923e-05 0.000160212 DU -0.036957 0.709708 DUDX -2312.41 74.4658 9971.64 PRESSURE: 1408 -1719.52 -68.3768 -13.7673 -68.3768 -1676.9 39.1057 -13.7673 39.1057 -1628.39 GPRESSURE: 1408 -1657.38 -62.1301 -9.75583 -67.9258 -1624.85 51.4432 -22.4561 53.4856 -1586.85 ENERGY: 1408 3047.0022 4116.8111 5768.0189 14.4262 -106763.5630 5649.7602 0.0000 0.0000 0.0000 -88167.5443 0.0000 -88167.5443 -88167.5443 0.0000 -1674.9362 -1623.0285 389376.0663 -1674.9362 -1623.0285 LINE MINIMIZER BRACKET: DX 3.86923e-06 0.000160212 DU -0.00594277 0.709708 DUDX -164.407 74.4658 9971.64 PRESSURE: 1409 -1719.58 -68.386 -13.7749 -68.386 -1677.02 39.1038 -13.7749 39.1038 -1628.45 GPRESSURE: 1409 -1657.37 -62.1397 -9.76724 -67.9463 -1624.85 51.4522 -22.4731 53.5022 -1586.85 ENERGY: 1409 3047.0718 4116.8430 5768.0170 14.4276 -106763.6879 5649.7778 0.0000 0.0000 0.0000 -88167.5507 0.0000 -88167.5507 -88167.5507 0.0000 -1675.0195 -1623.0222 389376.0663 -1675.0195 -1623.0222 LINE MINIMIZER BRACKET: DX 3.4823e-06 3.86923e-07 DU -0.00638498 0.000442217 DUDX -164.407 50.482 74.4658 LINE MINIMIZER REDUCING GRADIENT FROM 62113.1 TO 62.1131 PRESSURE: 1410 -1717.11 -63.0709 -15.9291 -63.0709 -1658.55 36.0901 -15.9291 36.0901 -1611.27 GPRESSURE: 1410 -1670.23 -54.1741 -13.055 -61.8035 -1620.38 46.0997 -23.604 48.3445 -1580.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 3042.0898 4113.7539 5767.5013 14.5070 -106777.6047 5649.1838 0.0000 0.0000 0.0000 -88190.5689 0.0000 -88190.5689 -88190.5689 0.0000 -1662.3095 -1623.5909 389376.0663 -1662.3095 -1623.5909 PRESSURE: 1411 -1732.75 -57.9799 -18.2358 -57.9799 -1658.22 33.6388 -18.2358 33.6388 -1611.23 GPRESSURE: 1411 -1682.82 -46.1758 -16.2317 -55.6136 -1615 40.9682 -24.6316 43.4205 -1572.77 ENERGY: 1411 3048.5915 4115.3554 5767.2043 14.6743 -106792.0787 5651.5573 0.0000 0.0000 0.0000 -88194.6958 0.0000 -88194.6958 -88194.6958 0.0000 -1667.4006 -1623.5298 389376.0663 -1667.4006 -1623.5298 PRESSURE: 1412 -1817.8 -48.7264 -23.3171 -48.7264 -1712.11 30.409 -23.3171 30.409 -1661.89 GPRESSURE: 1412 -1706.44 -30.2633 -22.295 -43.3183 -1601.72 31.1776 -26.4629 34.0741 -1555.04 ENERGY: 1412 3096.6376 4132.6898 5767.2678 15.2631 -106822.4540 5665.4995 0.0000 0.0000 0.0000 -88145.0962 0.0000 -88145.0962 -88145.0962 0.0000 -1730.6006 -1621.0684 389376.0663 -1730.6006 -1621.0684 LINE MINIMIZER BRACKET: DX 0.000520926 0.00104185 DU -4.12695 49.5996 DUDX -26001 10411 85051.3 PRESSURE: 1413 -1726.4 -59.4174 -17.5866 -59.4174 -1656.48 34.3561 -17.5866 34.3561 -1609.49 GPRESSURE: 1413 -1679.2 -48.4642 -15.3601 -57.3919 -1616.62 42.4838 -24.3726 44.8743 -1574.94 ENERGY: 1413 3045.5730 4114.4230 5767.2664 14.6180 -106787.8874 5650.5778 0.0000 0.0000 0.0000 -88195.4292 0.0000 -88195.4292 -88195.4292 0.0000 -1664.1224 -1623.5877 389376.0663 -1664.1224 -1623.5877 LINE MINIMIZER BRACKET: DX 0.000373016 0.00014791 DU -4.86027 0.733321 DUDX -26001 29.1915 10411 LINE MINIMIZER REDUCING GRADIENT FROM 59290.7 TO 59.2907 PRESSURE: 1414 -1716.67 -49.2612 -15.9395 -49.2612 -1634.34 29.0287 -15.9395 29.0287 -1587.82 GPRESSURE: 1414 -1678.89 -39.3281 -15.4937 -48.5198 -1614.63 35.0864 -19.7592 36.1663 -1562.47 ENERGY: 1414 3040.9881 4109.5526 5766.7643 14.5301 -106799.2916 5650.4162 0.0000 0.0000 0.0000 -88217.0404 0.0000 -88217.0404 -88217.0404 0.0000 -1646.2788 -1618.6674 389376.0663 -1646.2788 -1618.6674 PRESSURE: 1415 -1724.19 -39.3658 -14.697 -39.3658 -1629.8 24.0226 -14.697 24.0226 -1582.54 GPRESSURE: 1415 -1678.26 -30.2614 -15.8228 -39.6937 -1612.1 27.8448 -15.3564 27.5954 -1549.28 ENERGY: 1415 3048.4827 4109.5733 5766.4633 14.5012 -106811.2316 5653.1126 0.0000 0.0000 0.0000 -88219.0986 0.0000 -88219.0986 -88219.0986 0.0000 -1645.5109 -1613.2146 389376.0663 -1645.5109 -1613.2146 PRESSURE: 1416 -1790.82 -20.3715 -12.3425 -20.3715 -1673.42 15.0381 -12.3425 15.0381 -1621.44 GPRESSURE: 1416 -1675.8 -12.3664 -15.9172 -22.1947 -1605.36 13.7686 -6.06786 10.745 -1520.87 ENERGY: 1416 3100.0328 4124.2383 5766.4752 14.6230 -106836.9258 5667.3812 0.0000 0.0000 0.0000 -88164.1752 0.0000 -88164.1752 -88164.1752 0.0000 -1695.2232 -1600.6751 389376.0663 -1695.2232 -1600.6751 LINE MINIMIZER BRACKET: DX 0.000529546 0.00105909 DU -2.05822 54.9234 DUDX -22488.9 14450.5 89562.1 PRESSURE: 1417 -1719.06 -43.2004 -15.1771 -43.2004 -1629.36 25.9517 -15.1771 25.9517 -1582.65 GPRESSURE: 1417 -1678.45 -33.7894 -15.7107 -43.1322 -1613.04 30.6794 -17.1037 30.9519 -1554.55 ENERGY: 1417 3044.0861 4108.9820 5766.5577 14.5055 -106806.3760 5651.7046 0.0000 0.0000 0.0000 -88220.5402 0.0000 -88220.5402 -88220.5402 0.0000 -1643.6913 -1615.3457 389376.0663 -1643.6913 -1615.3457 LINE MINIMIZER BRACKET: DX 0.000320894 0.000208652 DU -3.49978 1.44156 DUDX -22488.9 -132.255 14450.5 PRESSURE: 1418 -1719.47 -42.8141 -15.1058 -42.8141 -1629.3 25.7747 -15.1058 25.7747 -1582.52 GPRESSURE: 1418 -1678.44 -33.4351 -15.7006 -42.7859 -1612.97 30.4141 -16.9082 30.6326 -1554.03 ENERGY: 1418 3044.4411 4109.0070 5766.5468 14.5046 -106806.8665 5651.8251 0.0000 0.0000 0.0000 -88220.5418 0.0000 -88220.5418 -88220.5418 0.0000 -1643.7628 -1615.1451 389376.0663 -1643.7628 -1615.1451 LINE MINIMIZER BRACKET: DX 2.08652e-05 0.000187787 DU -0.00160607 1.44317 DUDX -132.255 1324.34 14450.5 PRESSURE: 1419 -1719.28 -43.0007 -15.1418 -43.0007 -1629.33 25.849 -15.1418 25.849 -1582.6 GPRESSURE: 1419 -1678.45 -33.6059 -15.7082 -42.9537 -1613 30.5306 -17.0035 30.7735 -1554.29 ENERGY: 1419 3044.2710 4108.9942 5766.5519 14.5050 -106806.6442 5651.7676 0.0000 0.0000 0.0000 -88220.5544 0.0000 -88220.5544 -88220.5544 0.0000 -1643.7352 -1615.2498 389376.0663 -1643.7352 -1615.2498 LINE MINIMIZER BRACKET: DX 1.10057e-05 9.85954e-06 DU -0.0142098 0.0126037 DUDX -132.255 636.305 1324.34 PRESSURE: 1420 -1719.24 -43.0359 -15.1556 -43.0359 -1629.32 25.8627 -15.1556 25.8627 -1582.6 GPRESSURE: 1420 -1678.45 -33.639 -15.7166 -42.9856 -1613 30.5512 -17.0279 30.7996 -1554.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 3044.2401 4108.9921 5766.5529 14.5051 -106806.5947 5651.7571 0.0000 0.0000 0.0000 -88220.5475 0.0000 -88220.5475 -88220.5475 0.0000 -1643.7223 -1615.2602 389376.0663 -1643.7223 -1615.2602 LINE MINIMIZER BRACKET: DX 1.81665e-06 9.85954e-06 DU -0.00694649 0.0126037 DUDX 509.627 636.305 1324.34 PRESSURE: 1421 -1719.28 -43.0007 -15.1418 -43.0007 -1629.33 25.849 -15.1418 25.849 -1582.6 GPRESSURE: 1421 -1678.45 -33.6059 -15.7082 -42.9537 -1613 30.5306 -17.0035 30.7735 -1554.29 ENERGY: 1421 3044.2710 4108.9942 5766.5519 14.5050 -106806.6442 5651.7676 0.0000 0.0000 0.0000 -88220.5544 0.0000 -88220.5544 -88220.5544 0.0000 -1643.7352 -1615.2498 389376.0663 -1643.7352 -1615.2498 LINE MINIMIZER REDUCING GRADIENT FROM 57647.3 TO 57.6473 PRESSURE: 1422 -1718.25 -37.138 -20.5167 -37.138 -1619.98 24.7339 -20.5167 24.7339 -1573.33 GPRESSURE: 1422 -1675.45 -33.7808 -20.6242 -41.8154 -1614.12 29.1618 -17.3937 27.1422 -1548.81 ENERGY: 1422 3041.5448 4105.6553 5766.1003 14.3006 -106820.3390 5651.2356 0.0000 0.0000 0.0000 -88241.5024 0.0000 -88241.5024 -88241.5024 0.0000 -1637.1848 -1612.7933 389376.0663 -1637.1848 -1612.7933 PRESSURE: 1423 -1734.19 -31.2689 -26.0421 -31.2689 -1627.86 23.8876 -26.0421 23.8876 -1580.05 GPRESSURE: 1423 -1672.25 -33.915 -25.3173 -40.632 -1614.62 27.9758 -17.5949 23.6539 -1542.47 ENERGY: 1423 3050.6998 4107.0815 5765.8641 14.1773 -106834.6832 5653.5657 0.0000 0.0000 0.0000 -88243.2949 0.0000 -88243.2949 -88243.2949 0.0000 -1647.3673 -1609.7812 389376.0663 -1647.3673 -1609.7812 PRESSURE: 1424 -1816.68 -19.4027 -37.6463 -19.4027 -1695.05 23.1426 -37.6463 23.1426 -1641.26 GPRESSURE: 1424 -1664.87 -34.0186 -34.0972 -37.9983 -1613.54 26.131 -17.5088 17.086 -1526.79 ENERGY: 1424 3105.1280 4124.1788 5766.0386 14.1680 -106865.2571 5667.1375 0.0000 0.0000 0.0000 -88188.6062 0.0000 -88188.6062 -88188.6062 0.0000 -1717.6627 -1601.7326 389376.0663 -1717.6627 -1601.7326 LINE MINIMIZER BRACKET: DX 0.000529485 0.00105897 DU -1.79256 54.6887 DUDX -21495.2 14875.4 89043.7 PRESSURE: 1425 -1725.61 -33.6863 -23.768 -33.6863 -1622.51 24.2006 -23.768 24.2006 -1575.4 GPRESSURE: 1425 -1673.55 -33.8919 -23.4281 -41.1457 -1614.43 28.4379 -17.532 25.058 -1545.17 ENERGY: 1425 3045.5326 4105.9263 5765.9343 14.2178 -106828.7326 5652.2665 0.0000 0.0000 0.0000 -88244.8551 0.0000 -88244.8551 -88244.8551 0.0000 -1641.1739 -1611.0488 389376.0663 -1641.1739 -1611.0488 LINE MINIMIZER BRACKET: DX 0.000313825 0.000215661 DU -3.3527 1.56014 DUDX -21495.2 23.6299 14875.4 LINE MINIMIZER REDUCING GRADIENT FROM 54023.3 TO 54.0233 PRESSURE: 1426 -1739.98 -30.6179 -34.2452 -30.6179 -1622.63 26.5423 -34.2452 26.5423 -1581.89 GPRESSURE: 1426 -1686.08 -34.0521 -31.5379 -40.2042 -1613.2 27.8492 -21.8093 22.6412 -1549.11 ENERGY: 1426 3044.9040 4104.0677 5765.4764 14.0355 -106845.7314 5651.7795 0.0000 0.0000 0.0000 -88265.4682 0.0000 -88265.4682 -88265.4682 0.0000 -1648.1666 -1616.1303 389376.0663 -1648.1666 -1616.1303 PRESSURE: 1427 -1770.01 -27.7254 -45.0305 -27.7254 -1638.64 29.2777 -45.0305 29.2777 -1603.08 GPRESSURE: 1427 -1698.24 -34.0936 -39.6626 -39.1777 -1611.42 27.2683 -26.1284 20.2326 -1552.38 ENERGY: 1427 3055.2929 4106.6386 5765.2334 13.9436 -106863.3313 5653.9611 0.0000 0.0000 0.0000 -88268.2618 0.0000 -88268.2618 -88268.2618 0.0000 -1670.5766 -1620.6807 389376.0663 -1670.5766 -1620.6807 PRESSURE: 1428 -1877.1 -22.1604 -67.2191 -22.1604 -1717.67 36.0954 -67.2191 36.0954 -1689.02 GPRESSURE: 1428 -1721.35 -33.5179 -55.6177 -36.5116 -1605.55 26.2415 -34.564 15.4773 -1556.32 ENERGY: 1428 3109.5562 4125.0780 5765.3956 14.0290 -106900.1403 5666.6427 0.0000 0.0000 0.0000 -88219.4388 0.0000 -88219.4388 -88219.4388 0.0000 -1761.2597 -1627.7380 389376.0663 -1761.2597 -1627.7380 LINE MINIMIZER BRACKET: DX 0.000544763 0.00108953 DU -2.79353 48.823 DUDX -21423.1 11413.2 78427.6 PRESSURE: 1429 -1757.93 -28.696 -41.2614 -28.696 -1631.37 28.2594 -41.2614 28.2594 -1594.09 GPRESSURE: 1429 -1694.13 -34.0859 -36.8455 -39.5404 -1612.15 27.4414 -24.6204 21.0349 -1551.31 ENERGY: 1429 3050.4599 4105.2511 5765.2929 13.9651 -106857.2133 5652.9026 0.0000 0.0000 0.0000 -88269.3418 0.0000 -88269.3418 -88269.3418 0.0000 -1661.1275 -1619.1961 389376.0663 -1661.1275 -1619.1961 LINE MINIMIZER BRACKET: DX 0.000356823 0.00018794 DU -3.87352 1.07999 DUDX -21423.1 49.4042 11413.2 LINE MINIMIZER REDUCING GRADIENT FROM 57030.5 TO 57.0305 PRESSURE: 1430 -1753.78 -28.1267 -43.4038 -28.1267 -1640.08 29.4871 -43.4038 29.4871 -1604.97 GPRESSURE: 1430 -1695.21 -30.9196 -38.8111 -36.4978 -1616.71 24.7655 -23.3413 17.4635 -1557.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 3049.4172 4104.2381 5764.7650 13.8582 -106875.6650 5653.3371 0.0000 0.0000 0.0000 -88290.0494 0.0000 -88290.0494 -88290.0494 0.0000 -1666.2758 -1622.9966 389376.0663 -1666.2758 -1622.9966 PRESSURE: 1431 -1766.24 -27.7456 -45.5554 -27.7456 -1665.42 31.0084 -45.5554 31.0084 -1631.17 GPRESSURE: 1431 -1695.73 -27.6012 -40.6693 -33.3092 -1620.59 22.0055 -21.9962 13.8109 -1562.31 ENERGY: 1431 3059.8089 4107.7893 5764.4728 13.8737 -106894.7679 5656.6352 0.0000 0.0000 0.0000 -88292.1880 0.0000 -88292.1880 -88292.1880 0.0000 -1687.6087 -1626.2089 389376.0663 -1687.6087 -1626.2089 PRESSURE: 1432 -1841.04 -27.5608 -50.2126 -27.5608 -1765.42 35.2783 -50.2126 35.2783 -1728.38 GPRESSURE: 1432 -1694.99 -20.493 -44.423 -26.5304 -1625.7 16.4879 -19.4398 6.50384 -1569.88 ENERGY: 1432 3115.4209 4128.5802 5764.5874 14.2458 -106934.6134 5672.1970 0.0000 0.0000 0.0000 -88239.5822 0.0000 -88239.5822 -88239.5822 0.0000 -1778.2799 -1630.1908 389376.0663 -1778.2799 -1630.1908 LINE MINIMIZER BRACKET: DX 0.000525034 0.00105007 DU -2.13854 52.6058 DUDX -21786.5 13735.6 86357.5 PRESSURE: 1433 -1759.5 -27.7888 -44.7174 -27.7888 -1653.68 30.3815 -44.7174 30.3815 -1619.22 GPRESSURE: 1433 -1695.63 -28.8179 -39.9564 -34.4771 -1619.17 23.0781 -22.5154 15.22 -1560.33 ENERGY: 1433 3054.4417 4105.8792 5764.5577 13.8536 -106887.3246 5655.0187 0.0000 0.0000 0.0000 -88293.5737 0.0000 -88293.5737 -88293.5737 0.0000 -1677.4687 -1625.0466 389376.0663 -1677.4687 -1625.0466 LINE MINIMIZER BRACKET: DX 0.000322559 0.000202475 DU -3.52426 1.38571 DUDX -21786.5 -6.66041 13735.6 LINE MINIMIZER REDUCING GRADIENT FROM 57290.1 TO 57.2901 PRESSURE: 1434 -1750.26 -27.8747 -43.4318 -27.8747 -1660.73 30.4151 -43.4318 30.4151 -1625.46 GPRESSURE: 1434 -1695.25 -25.7646 -41.1152 -30.8901 -1627.08 24.0744 -22.4344 15.3543 -1568.35 ENERGY: 1434 3050.6414 4105.8093 5764.0886 13.9099 -106904.5829 5655.5383 0.0000 0.0000 0.0000 -88314.5954 0.0000 -88314.5954 -88314.5954 0.0000 -1678.8183 -1630.2285 389376.0663 -1678.8183 -1630.2285 PRESSURE: 1435 -1757.66 -28.1117 -41.9074 -28.1117 -1684.12 30.821 -41.9074 30.821 -1646.75 GPRESSURE: 1435 -1694.34 -22.4723 -42.1 -27.0773 -1633.99 25.1038 -22.1885 15.5187 -1575.24 ENERGY: 1435 3057.3335 4110.0893 5763.8470 14.0869 -106922.3979 5659.0446 0.0000 0.0000 0.0000 -88317.9966 0.0000 -88317.9966 -88317.9966 0.0000 -1696.1755 -1634.5222 389376.0663 -1696.1755 -1634.5222 PRESSURE: 1436 -1822.37 -29.1981 -37.8922 -29.1981 -1780.42 33.3979 -37.8922 33.3979 -1734.42 GPRESSURE: 1436 -1690.84 -15.3535 -43.3105 -18.8888 -1645.3 27.9059 -20.9595 16.5633 -1585.4 ENERGY: 1436 3102.7672 4131.7112 5764.0324 14.7962 -106960.1274 5675.4301 0.0000 0.0000 0.0000 -88271.3904 0.0000 -88271.3904 -88271.3904 0.0000 -1779.0730 -1640.5147 389376.0663 -1779.0730 -1640.5147 LINE MINIMIZER BRACKET: DX 0.000520346 0.00104069 DU -3.40116 46.6062 DUDX -23737.2 10152.6 79698.8 PRESSURE: 1437 -1753.65 -28.062 -42.4144 -28.062 -1675.2 30.6723 -42.4144 30.6723 -1638.59 GPRESSURE: 1437 -1694.67 -23.5346 -41.8398 -28.2985 -1631.91 24.8019 -22.2991 15.4795 -1573.18 ENERGY: 1437 3054.1819 4108.3270 5763.8966 14.0204 -106916.8597 5657.6565 0.0000 0.0000 0.0000 -88318.7774 0.0000 -88318.7774 -88318.7774 0.0000 -1689.1456 -1633.2553 389376.0663 -1689.1456 -1633.2553 LINE MINIMIZER BRACKET: DX 0.000362072 0.000158274 DU -4.18199 0.780826 DUDX -23737.2 -204.055 10152.6 PRESSURE: 1438 -1754.02 -28.0318 -42.3738 -28.0318 -1676.03 30.6756 -42.3738 30.6756 -1639.31 GPRESSURE: 1438 -1694.68 -23.3936 -41.8744 -28.143 -1632.13 24.8214 -22.2974 15.4737 -1573.36 ENERGY: 1438 3054.4530 4108.4851 5763.8907 14.0265 -106917.4160 5657.7825 0.0000 0.0000 0.0000 -88318.7781 0.0000 -88318.7781 -88318.7781 0.0000 -1689.7869 -1633.3905 389376.0663 -1689.7869 -1633.3905 LINE MINIMIZER BRACKET: DX 1.58274e-05 0.000142447 DU -0.000752006 0.781578 DUDX -204.055 829.369 10152.6 LINE MINIMIZER REDUCING GRADIENT FROM 55696.2 TO 55.6962 PRESSURE: 1439 -1759.57 -26.1697 -43.0886 -26.1697 -1674.65 27.396 -43.0886 27.396 -1636.31 GPRESSURE: 1439 -1705.07 -22.2378 -44.768 -23.7646 -1634.35 25.0202 -25.2777 14.4677 -1578.89 ENERGY: 1439 3050.0817 4108.9772 5763.5592 14.1909 -106933.7766 5658.5924 0.0000 0.0000 0.0000 -88338.3752 0.0000 -88338.3752 -88338.3752 0.0000 -1690.1789 -1639.4379 389376.0663 -1690.1789 -1639.4379 PRESSURE: 1440 -1781.09 -24.3977 -43.8988 -24.3977 -1689.74 24.4879 -43.8988 24.4879 -1648.88 GPRESSURE: 1440 -1714.75 -20.7869 -47.7433 -19.0733 -1635.79 25.4626 -28.2847 13.6773 -1583.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 3057.1896 4114.0912 5763.4331 14.4420 -106950.6984 5662.3561 0.0000 0.0000 0.0000 -88339.1863 0.0000 -88339.1863 -88339.1863 0.0000 -1706.5699 -1644.7404 389376.0663 -1706.5699 -1644.7404 PRESSURE: 1441 -1871.83 -20.4789 -45.3188 -20.4789 -1769.45 19.7434 -45.3188 19.7434 -1720.43 GPRESSURE: 1441 -1731.82 -16.2995 -53.4435 -8.10989 -1636.28 27.0627 -33.9458 12.7759 -1590.7 ENERGY: 1441 3106.5607 4138.1177 5763.7934 15.2155 -106986.3598 5679.1694 0.0000 0.0000 0.0000 -88283.5030 0.0000 -88283.5030 -88283.5030 0.0000 -1787.2371 -1652.9364 389376.0663 -1787.2371 -1652.9364 LINE MINIMIZER BRACKET: DX 0.00051979 0.00103958 DU -0.811169 55.6834 DUDX -19782.5 16511.9 91052.8 PRESSURE: 1442 -1769.28 -25.2653 -43.5666 -25.2653 -1680.8 25.7845 -43.5666 25.7845 -1641.25 GPRESSURE: 1442 -1710.42 -21.5594 -46.4178 -21.3234 -1635.23 25.2478 -26.9511 14.0234 -1581.63 ENERGY: 1442 3052.5103 4111.1826 5763.4652 14.3164 -106942.9117 5660.2642 0.0000 0.0000 0.0000 -88341.1730 0.0000 -88341.1730 -88341.1730 0.0000 -1697.1139 -1642.4284 389376.0663 -1697.1139 -1642.4284 LINE MINIMIZER BRACKET: DX 0.000282337 0.000237453 DU -2.79783 1.98666 DUDX -19782.5 -128.906 16511.9 PRESSURE: 1443 -1770.32 -25.1664 -43.6084 -25.1664 -1681.53 25.6366 -43.6084 25.6366 -1641.85 GPRESSURE: 1443 -1710.87 -21.474 -46.5592 -21.0894 -1635.29 25.2528 -27.0931 13.9749 -1581.82 ENERGY: 1443 3052.8695 4111.4302 5763.4601 14.3281 -106943.6766 5660.4450 0.0000 0.0000 0.0000 -88341.1437 0.0000 -88341.1437 -88341.1437 0.0000 -1697.9013 -1642.6598 389376.0663 -1697.9013 -1642.6598 LINE MINIMIZER BRACKET: DX 0.000282337 2.37453e-05 DU -2.79783 0.0292604 DUDX -19782.5 -128.906 1530.5 PRESSURE: 1444 -1769.39 -25.247 -43.561 -25.247 -1680.87 25.7726 -43.561 25.7726 -1641.31 GPRESSURE: 1444 -1710.47 -21.5427 -46.4229 -21.292 -1635.24 25.2514 -26.9553 14.0213 -1581.65 ENERGY: 1444 3052.5451 4111.2070 5763.4647 14.3175 -106942.9868 5660.2820 0.0000 0.0000 0.0000 -88341.1705 0.0000 -88341.1705 -88341.1705 0.0000 -1697.1899 -1642.4507 389376.0663 -1697.1899 -1642.4507 LINE MINIMIZER BRACKET: DX 0.000282337 2.37453e-06 DU -2.79783 0.00246474 DUDX -19782.5 -128.906 36.9797 LINE MINIMIZER REDUCING GRADIENT FROM 56969 TO 56.969 PRESSURE: 1445 -1758.04 -27.6639 -38.6591 -27.6639 -1682.04 20.0192 -38.6591 20.0192 -1629.8 GPRESSURE: 1445 -1703.78 -25.6786 -42.473 -21.0894 -1641.75 20.2688 -22.8131 8.70642 -1580.35 ENERGY: 1445 3048.9583 4110.1938 5763.1644 14.3573 -106960.1116 5661.6508 0.0000 0.0000 0.0000 -88361.7871 0.0000 -88361.7871 -88361.7871 0.0000 -1689.9600 -1641.9583 389376.0663 -1689.9600 -1641.9583 PRESSURE: 1446 -1763.19 -30.5475 -33.618 -30.5475 -1699.41 14.3108 -33.618 14.3108 -1633.94 GPRESSURE: 1446 -1696.49 -29.6337 -38.2768 -20.6793 -1647.33 15.4327 -18.4141 3.51532 -1578.11 ENERGY: 1446 3055.5951 4113.4689 5763.0717 14.4674 -106977.8653 5665.9881 0.0000 0.0000 0.0000 -88365.2741 0.0000 -88365.2741 -88365.2741 0.0000 -1698.8474 -1640.6404 389376.0663 -1698.8474 -1640.6404 PRESSURE: 1447 -1821.89 -37.8421 -23.3419 -37.8421 -1782.71 3.13248 -23.3419 3.13248 -1688.52 GPRESSURE: 1447 -1678.85 -37.0201 -29.4615 -19.2321 -1655.48 6.32361 -9.11711 -6.431 -1570.06 ENERGY: 1447 3100.0264 4132.9121 5763.4983 14.8986 -107014.9174 5683.9852 0.0000 0.0000 0.0000 -88319.5968 0.0000 -88319.5968 -88319.5968 0.0000 -1764.3751 -1634.7979 389376.0663 -1764.3751 -1634.7979 LINE MINIMIZER BRACKET: DX 0.000513358 0.00102672 DU -3.48694 45.6772 DUDX -23583.5 10119.1 79267.1 PRESSURE: 1448 -1759.87 -29.6396 -35.1107 -29.6396 -1692.5 16.0518 -35.1107 16.0518 -1631.07 GPRESSURE: 1448 -1698.69 -28.4717 -39.5264 -20.8311 -1645.75 16.9016 -19.728 5.09503 -1578.89 ENERGY: 1448 3052.5334 4112.0391 5763.0778 14.4271 -106972.4649 5664.3736 0.0000 0.0000 0.0000 -88366.0139 0.0000 -88366.0139 -88366.0139 0.0000 -1694.4799 -1641.1070 389376.0663 -1694.4799 -1641.1070 LINE MINIMIZER BRACKET: DX 0.000359773 0.000153585 DU -4.22678 0.739847 DUDX -23583.5 -8.87261 10119.1 LINE MINIMIZER REDUCING GRADIENT FROM 57083.5 TO 57.0835 PRESSURE: 1449 -1744.85 -32.28 -31.878 -32.28 -1701.01 16.1887 -31.878 16.1887 -1623.54 GPRESSURE: 1449 -1689.61 -30.8351 -36.4606 -20.2855 -1655.4 15.1003 -15.8727 4.37934 -1575.83 ENERGY: 1449 3050.5000 4111.5682 5762.8455 14.3782 -106991.7611 5666.4001 0.0000 0.0000 0.0000 -88386.0689 0.0000 -88386.0689 -88386.0689 0.0000 -1689.8026 -1640.2815 389376.0663 -1689.8026 -1640.2815 PRESSURE: 1450 -1746.44 -35.1912 -28.577 -35.1912 -1726.13 16.4149 -28.577 16.4149 -1631.68 GPRESSURE: 1450 -1679.73 -33.038 -33.1827 -19.5485 -1664.59 13.5127 -11.8364 3.84994 -1572.02 TIMING: 1450 CPU: 240.59, 0.159625/step Wall: 240.59, 0.159625/step, 0.113067 hours remaining, 2581.390625 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: 1450 3059.0283 4115.8177 5762.8127 14.4004 -107011.7224 5671.3586 0.0000 0.0000 0.0000 -88388.3047 0.0000 -88388.3047 -88388.3047 0.0000 -1701.4174 -1638.7788 389376.0663 -1701.4174 -1638.7788 PRESSURE: 1451 -1798.77 -42.2165 -21.8503 -42.2165 -1824.63 16.8659 -21.8503 16.8659 -1694.29 GPRESSURE: 1451 -1656.68 -37.2651 -26.1126 -17.7626 -1679.9 10.8873 -3.3701 3.22003 -1561.42 ENERGY: 1451 3108.1905 4138.5163 5763.3440 14.6467 -107052.8977 5690.4506 0.0000 0.0000 0.0000 -88337.7496 0.0000 -88337.7496 -88337.7496 0.0000 -1772.5663 -1632.6691 389376.0663 -1772.5663 -1632.6691 LINE MINIMIZER BRACKET: DX 0.00050914 0.00101828 DU -2.23574 50.5551 DUDX -21903.4 13549.1 86090.9 PRESSURE: 1452 -1743.91 -34.0327 -29.8195 -34.0327 -1714.73 16.3436 -29.8195 16.3436 -1626.82 GPRESSURE: 1452 -1683.58 -32.2001 -34.4349 -19.8201 -1661.21 14.1073 -13.3692 4.0479 -1573.6 ENERGY: 1452 3054.5636 4113.6576 5762.8017 14.3839 -107004.1361 5669.1362 0.0000 0.0000 0.0000 -88389.5931 0.0000 -88389.5931 -88389.5931 0.0000 -1695.1492 -1639.4618 389376.0663 -1695.1492 -1639.4618 LINE MINIMIZER BRACKET: DX 0.00031688 0.000192259 DU -3.52416 1.28842 DUDX -21903.4 117.027 13549.1 PRESSURE: 1453 -1743.71 -33.8477 -30.044 -33.8477 -1713.09 16.3157 -30.044 16.3157 -1626.2 GPRESSURE: 1453 -1684.2 -32.0634 -34.6577 -19.8638 -1660.66 14.193 -13.6404 4.06838 -1573.82 ENERGY: 1453 3053.9729 4113.3663 5762.8026 14.3821 -107002.8908 5668.8109 0.0000 0.0000 0.0000 -88389.5560 0.0000 -88389.5560 -88389.5560 0.0000 -1694.3347 -1639.5593 389376.0663 -1694.3347 -1639.5593 LINE MINIMIZER BRACKET: DX 3.1688e-05 0.000192259 DU -0.0370539 1.28842 DUDX -2091.71 117.027 13549.1 PRESSURE: 1454 -1743.88 -34.0031 -29.8364 -34.0031 -1714.55 16.3381 -29.8364 16.3381 -1626.75 GPRESSURE: 1454 -1683.64 -32.1757 -34.451 -19.8121 -1661.15 14.1133 -13.3911 4.0472 -1573.62 ENERGY: 1454 3054.5027 4113.6277 5762.8017 14.3837 -107004.0098 5669.1031 0.0000 0.0000 0.0000 -88389.5909 0.0000 -88389.5909 -88389.5909 0.0000 -1695.0633 -1639.4698 389376.0663 -1695.0633 -1639.4698 LINE MINIMIZER BRACKET: DX 3.1688e-06 0.000192259 DU -0.00221349 1.28842 DUDX -104.041 117.027 13549.1 PRESSURE: 1455 -1743.9 -34.0302 -29.8202 -34.0302 -1714.71 16.343 -29.8202 16.343 -1626.81 GPRESSURE: 1455 -1683.58 -32.1982 -34.4355 -19.8197 -1661.2 14.1078 -13.3704 4.04774 -1573.6 ENERGY: 1455 3054.5575 4113.6546 5762.8017 14.3838 -107004.1236 5669.1329 0.0000 0.0000 0.0000 -88389.5931 0.0000 -88389.5931 -88389.5931 0.0000 -1695.1408 -1639.4628 389376.0663 -1695.1408 -1639.4628 LINE MINIMIZER BRACKET: DX 2.85192e-06 3.1688e-07 DU -0.00221394 4.51706e-07 DUDX -104.041 95.0031 117.027 LINE MINIMIZER REDUCING GRADIENT FROM 56142.3 TO 56.1423 PRESSURE: 1456 -1742.42 -32.56 -34.0933 -32.56 -1711.26 18.1496 -34.0933 18.1496 -1617.16 GPRESSURE: 1456 -1694.97 -31.3702 -39.7296 -17.303 -1659.2 15.4369 -17.7393 6.54014 -1568.84 ENERGY: 1456 3051.9893 4114.6131 5762.6168 14.3115 -107022.6521 5670.4553 0.0000 0.0000 0.0000 -88408.6661 0.0000 -88408.6661 -88408.6661 0.0000 -1690.2793 -1641.0038 389376.0663 -1690.2793 -1641.0038 PRESSURE: 1457 -1757.56 -31.3898 -38.3096 -31.3898 -1723.94 19.7947 -38.3096 19.7947 -1623.03 GPRESSURE: 1457 -1705.83 -30.5145 -44.8496 -14.6726 -1656.27 16.8975 -21.9443 9.13319 -1563.36 ENERGY: 1457 3061.2272 4120.2313 5762.6300 14.2870 -107041.6905 5674.6313 0.0000 0.0000 0.0000 -88408.6837 0.0000 -88408.6837 -88408.6837 0.0000 -1701.5126 -1641.8225 389376.0663 -1701.5126 -1641.8225 PRESSURE: 1458 -1837.74 -30.2563 -46.8109 -30.2563 -1797.59 22.8864 -46.8109 22.8864 -1680.48 GPRESSURE: 1458 -1725.88 -28.8296 -54.9119 -9.23328 -1647.45 20.5553 -30.1802 14.9809 -1549.26 ENERGY: 1458 3115.2935 4145.5081 5763.2665 14.3793 -107081.1747 5691.8734 0.0000 0.0000 0.0000 -88350.8539 0.0000 -88350.8539 -88350.8539 0.0000 -1771.9384 -1640.8615 389376.0663 -1771.9384 -1640.8615 LINE MINIMIZER BRACKET: DX 0.00050897 0.00101794 DU -0.0176107 57.8298 DUDX -18703.7 18897.1 95349 PRESSURE: 1459 -1747.96 -31.9111 -36.1985 -31.9111 -1715.52 18.9956 -36.1985 18.9956 -1618.16 GPRESSURE: 1459 -1700.51 -30.9308 -42.3002 -15.9724 -1657.78 16.154 -19.8495 7.83316 -1566.19 ENERGY: 1459 3055.1417 4116.8439 5762.5984 14.2933 -107032.1075 5672.1858 0.0000 0.0000 0.0000 -88411.0446 0.0000 -88411.0446 -88411.0446 0.0000 -1693.8798 -1641.4924 389376.0663 -1693.8798 -1641.4924 LINE MINIMIZER BRACKET: DX 0.00025495 0.00025402 DU -2.3785 2.36089 DUDX -18703.7 100.002 18897.1 PRESSURE: 1460 -1747.21 -32.0034 -35.9957 -32.0034 -1714.89 18.9249 -35.9957 18.9249 -1617.91 GPRESSURE: 1460 -1699.96 -31.0068 -42.0507 -16.138 -1657.91 16.0932 -19.6468 7.7163 -1566.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 3054.6932 4116.5681 5762.5980 14.2946 -107031.1541 5671.9802 0.0000 0.0000 0.0000 -88411.0200 0.0000 -88411.0200 -88411.0200 0.0000 -1693.3360 -1641.4501 389376.0663 -1693.3360 -1641.4501 LINE MINIMIZER BRACKET: DX 2.5495e-05 0.00025402 DU -0.0245872 2.36089 DUDX -1782.83 100.002 18897.1 PRESSURE: 1461 -1747.87 -31.9163 -36.1828 -31.9163 -1715.46 18.9946 -36.1828 18.9946 -1618.14 GPRESSURE: 1461 -1700.45 -30.9348 -42.2799 -15.9851 -1657.79 16.1542 -19.8338 7.82773 -1566.23 ENERGY: 1461 3055.0955 4116.8158 5762.5984 14.2934 -107032.0132 5672.1649 0.0000 0.0000 0.0000 -88411.0453 0.0000 -88411.0453 -88411.0453 0.0000 -1693.8247 -1641.4886 389376.0663 -1693.8247 -1641.4886 LINE MINIMIZER BRACKET: DX 2.29455e-05 2.5495e-06 DU -0.0253649 0.000777693 DUDX -1782.83 -88.3752 100.002 PRESSURE: 1462 -1747.88 -31.9159 -36.1844 -31.9159 -1715.46 18.9949 -36.1844 18.9949 -1618.14 GPRESSURE: 1462 -1700.45 -30.9346 -42.282 -15.9839 -1657.79 16.1544 -19.8353 7.82831 -1566.22 ENERGY: 1462 3055.1007 4116.8189 5762.5984 14.2934 -107032.0222 5672.1672 0.0000 0.0000 0.0000 -88411.0436 0.0000 -88411.0436 -88411.0436 0.0000 -1693.8292 -1641.4874 389376.0663 -1693.8292 -1641.4874 LINE MINIMIZER BRACKET: DX 2.29455e-05 2.86356e-07 DU -0.0253649 0.00168787 DUDX -1782.83 -88.3752 -67.2241 PRESSURE: 1463 -1747.87 -31.9163 -36.1828 -31.9163 -1715.46 18.9946 -36.1828 18.9946 -1618.14 GPRESSURE: 1463 -1700.45 -30.9348 -42.2799 -15.9851 -1657.79 16.1542 -19.8338 7.82774 -1566.23 ENERGY: 1463 3055.0955 4116.8158 5762.5984 14.2934 -107032.0132 5672.1649 0.0000 0.0000 0.0000 -88411.0453 0.0000 -88411.0453 -88411.0453 0.0000 -1693.8247 -1641.4886 389376.0663 -1693.8247 -1641.4886 LINE MINIMIZER REDUCING GRADIENT FROM 51070.8 TO 51.0708 PRESSURE: 1464 -1729.31 -35.668 -34.1377 -35.668 -1697.3 12.976 -34.1377 12.976 -1594.97 GPRESSURE: 1464 -1703.1 -38.4544 -42.5397 -22.076 -1651.82 11.9562 -20.1621 4.29252 -1554.87 ENERGY: 1464 3051.0571 4115.4208 5762.3937 14.2175 -107045.5260 5672.0161 0.0000 0.0000 0.0000 -88430.4208 0.0000 -88430.4208 -88430.4208 0.0000 -1673.8570 -1636.5950 389376.0663 -1673.8570 -1636.5950 PRESSURE: 1465 -1725.46 -39.6668 -32.0915 -39.6668 -1693.92 6.56561 -32.0915 6.56561 -1585.94 GPRESSURE: 1465 -1705.1 -45.7855 -42.7244 -27.9126 -1645.29 7.86778 -20.3983 0.832738 -1542.82 ENERGY: 1465 3056.4191 4117.5772 5762.3689 14.2292 -107059.5945 5674.4241 0.0000 0.0000 0.0000 -88434.5760 0.0000 -88434.5760 -88434.5760 0.0000 -1668.4380 -1631.0730 389376.0663 -1668.4380 -1631.0730 PRESSURE: 1466 -1761.03 -49.079 -27.8736 -49.079 -1730.09 -7.55452 -27.8736 -7.55452 -1609.93 GPRESSURE: 1466 -1706.32 -60.4032 -42.8595 -39.3851 -1629.07 0.0459275 -20.5597 -5.88674 -1516.27 ENERGY: 1466 3095.4247 4132.5932 5762.8571 14.5209 -107088.6565 5687.1785 0.0000 0.0000 0.0000 -88396.0821 0.0000 -88396.0821 -88396.0821 0.0000 -1700.3496 -1617.2183 389376.0663 -1700.3496 -1617.2183 LINE MINIMIZER BRACKET: DX 0.000529882 0.00105976 DU -4.1552 38.4939 DUDX -22083 6999.26 66042.3 PRESSURE: 1467 -1725.1 -38.6523 -32.5786 -38.6523 -1693.33 8.05945 -32.5786 8.05945 -1586.83 GPRESSURE: 1467 -1704.75 -44.028 -42.6904 -26.5115 -1646.83 8.76559 -20.3568 1.58315 -1545.77 ENERGY: 1467 3054.3087 4116.7482 5762.3586 14.2185 -107056.2397 5673.6227 0.0000 0.0000 0.0000 -88434.9832 0.0000 -88434.9832 -88434.9832 0.0000 -1668.4198 -1632.4502 389376.0663 -1668.4198 -1632.4502 LINE MINIMIZER BRACKET: DX 0.000404932 0.000124951 DU -4.56241 0.407211 DUDX -22083 123.889 6999.26 PRESSURE: 1468 -1725.12 -38.3347 -32.7495 -38.3347 -1693.35 8.54058 -32.7495 8.54058 -1587.29 GPRESSURE: 1468 -1704.59 -43.4618 -42.6926 -26.0649 -1647.35 9.0597 -20.3522 1.83227 -1546.71 ENERGY: 1468 3053.7368 4116.5220 5762.3574 14.2160 -107055.1574 5673.3940 0.0000 0.0000 0.0000 -88434.9312 0.0000 -88434.9312 -88434.9312 0.0000 -1668.5854 -1632.8840 389376.0663 -1668.5854 -1632.8840 LINE MINIMIZER BRACKET: DX 4.04932e-05 0.000124951 DU -0.0519623 0.407211 DUDX -2100.73 123.889 6999.26 PRESSURE: 1469 -1725.09 -38.6055 -32.5918 -38.6055 -1693.31 8.11071 -32.5918 8.11071 -1586.87 GPRESSURE: 1469 -1704.73 -43.9562 -42.6866 -26.4517 -1646.87 8.79793 -20.3515 1.61128 -1545.86 ENERGY: 1469 3054.2490 4116.7246 5762.3584 14.2182 -107056.1250 5673.5991 0.0000 0.0000 0.0000 -88434.9757 0.0000 -88434.9757 -88434.9757 0.0000 -1668.4263 -1632.4877 389376.0663 -1668.4263 -1632.4877 LINE MINIMIZER BRACKET: DX 4.04932e-06 0.000124951 DU -0.00752655 0.407211 DUDX -98.4909 123.889 6999.26 PRESSURE: 1470 -1725.1 -38.6471 -32.5783 -38.6471 -1693.33 8.06243 -32.5783 8.06243 -1586.83 GPRESSURE: 1470 -1704.75 -44.0201 -42.6884 -26.5051 -1646.84 8.76681 -20.3548 1.58379 -1545.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 3054.3027 4116.7458 5762.3585 14.2184 -107056.2279 5673.6203 0.0000 0.0000 0.0000 -88434.9821 0.0000 -88434.9821 -88434.9821 0.0000 -1668.4201 -1632.4538 389376.0663 -1668.4201 -1632.4538 LINE MINIMIZER BRACKET: DX 4.04932e-07 0.000124951 DU -0.00107232 0.407211 DUDX 101.668 123.889 6999.26 PRESSURE: 1471 -1725.1 -38.6523 -32.5786 -38.6523 -1693.33 8.05945 -32.5786 8.05945 -1586.83 GPRESSURE: 1471 -1704.75 -44.028 -42.6904 -26.5115 -1646.83 8.76559 -20.3568 1.58315 -1545.77 ENERGY: 1471 3054.3087 4116.7482 5762.3586 14.2185 -107056.2397 5673.6227 0.0000 0.0000 0.0000 -88434.9832 0.0000 -88434.9832 -88434.9832 0.0000 -1668.4198 -1632.4502 389376.0663 -1668.4198 -1632.4502 LINE MINIMIZER REDUCING GRADIENT FROM 59365.1 TO 59.3651 PRESSURE: 1472 -1704.75 -43.1695 -24.7067 -43.1695 -1684.07 0.394364 -24.7067 0.394364 -1568.33 GPRESSURE: 1472 -1693.23 -53.4316 -35.6513 -34.7848 -1648.68 2.33424 -15.3796 -3.10994 -1533.24 ENERGY: 1472 3050.5380 4114.4486 5762.2522 14.2618 -107070.1591 5674.1112 0.0000 0.0000 0.0000 -88454.5474 0.0000 -88454.5474 -88454.5474 0.0000 -1652.3821 -1625.0505 389376.0663 -1652.3821 -1625.0505 PRESSURE: 1473 -1701.93 -47.9687 -16.7763 -47.9687 -1691.76 -7.70366 -16.7763 -7.70366 -1566.09 GPRESSURE: 1473 -1681.35 -62.7053 -28.5341 -42.9022 -1649.68 -4.02645 -10.3516 -7.74064 -1519.71 ENERGY: 1473 3058.3571 4116.4852 5762.3483 14.4348 -107084.5617 5677.6022 0.0000 0.0000 0.0000 -88455.3341 0.0000 -88455.3341 -88455.3341 0.0000 -1653.2590 -1616.9126 389376.0663 -1653.2590 -1616.9126 PRESSURE: 1474 -1747.7 -58.5417 -0.711981 -58.5417 -1757.4 -24.7986 -0.711981 -24.7986 -1610.35 GPRESSURE: 1474 -1655.31 -80.9765 -14.1916 -58.6769 -1648.36 -16.0671 -0.216854 -16.3637 -1489.57 ENERGY: 1474 3109.1175 4133.6297 5763.1419 15.1776 -107114.4132 5693.9398 0.0000 0.0000 0.0000 -88399.4066 0.0000 -88399.4066 -88399.4066 0.0000 -1705.1494 -1597.7456 389376.0663 -1705.1494 -1597.7456 LINE MINIMIZER BRACKET: DX 0.000486282 0.000972564 DU -0.786715 55.9275 DUDX -20768.6 18070.6 97397.3 PRESSURE: 1475 -1701.16 -45.7556 -20.4666 -45.7556 -1686.17 -3.97462 -20.4666 -3.97462 -1565.17 GPRESSURE: 1475 -1686.96 -58.4944 -31.8491 -39.2263 -1649.37 -1.15924 -12.7062 -5.66297 -1526.12 ENERGY: 1475 3053.3280 4115.0113 5762.2792 14.3391 -107077.9693 5675.6224 0.0000 0.0000 0.0000 -88457.3894 0.0000 -88457.3894 -88457.3894 0.0000 -1650.8361 -1620.8188 389376.0663 -1650.8361 -1620.8188 LINE MINIMIZER BRACKET: DX 0.00026312 0.000223162 DU -2.84199 2.05527 DUDX -20768.6 201.78 18070.6 PRESSURE: 1476 -1701.28 -45.494 -20.8754 -45.494 -1685.76 -3.53319 -20.8754 -3.53319 -1565.32 GPRESSURE: 1476 -1687.58 -57.9912 -32.2129 -38.7878 -1649.33 -0.811519 -12.96 -5.40977 -1526.89 ENERGY: 1476 3052.8962 4114.8978 5762.2738 14.3297 -107077.1980 5675.4314 0.0000 0.0000 0.0000 -88457.3691 0.0000 -88457.3691 -88457.3691 0.0000 -1650.7841 -1621.2678 389376.0663 -1650.7841 -1621.2678 LINE MINIMIZER BRACKET: DX 2.6312e-05 0.000223162 DU -0.0203194 2.05527 DUDX -1899.76 201.78 18070.6 PRESSURE: 1477 -1701.18 -45.7257 -20.503 -45.7257 -1686.14 -3.92613 -20.503 -3.92613 -1565.19 GPRESSURE: 1477 -1687.03 -58.4396 -31.881 -39.1782 -1649.38 -1.12017 -12.7265 -5.63455 -1526.21 ENERGY: 1477 3053.2817 4114.9990 5762.2786 14.3381 -107077.8957 5675.6022 0.0000 0.0000 0.0000 -88457.3962 0.0000 -88457.3962 -88457.3962 0.0000 -1650.8347 -1620.8719 389376.0663 -1650.8347 -1620.8719 LINE MINIMIZER BRACKET: DX 2.35866e-05 2.7254e-06 DU -0.0271267 0.00680734 DUDX -1899.76 -15.8398 201.78 LINE MINIMIZER REDUCING GRADIENT FROM 52771.3 TO 52.7713 PRESSURE: 1478 -1704.37 -42.5948 -21.6526 -42.5948 -1677.25 -4.87192 -21.6526 -4.87192 -1555.96 GPRESSURE: 1478 -1687.89 -57.5579 -30.5332 -38.8144 -1648.6 -3.09095 -14.4652 -4.14006 -1521.25 ENERGY: 1478 3050.5896 4112.8688 5762.2149 14.4363 -107091.6652 5675.4271 0.0000 0.0000 0.0000 -88476.1284 0.0000 -88476.1284 -88476.1284 0.0000 -1645.8601 -1619.2465 389376.0663 -1645.8601 -1619.2465 PRESSURE: 1479 -1723.13 -39.8423 -22.5476 -39.8423 -1683.69 -5.84922 -22.5476 -5.84922 -1561.43 GPRESSURE: 1479 -1688.07 -56.6167 -28.8879 -38.3506 -1646.97 -4.94355 -15.9221 -2.51615 -1515.51 ENERGY: 1479 3058.1603 4114.7444 5762.3173 14.6024 -107105.9390 5677.9220 0.0000 0.0000 0.0000 -88478.1927 0.0000 -88478.1927 -88478.1927 0.0000 -1656.0865 -1616.8501 389376.0663 -1656.0865 -1616.8501 PRESSURE: 1480 -1807.03 -34.9825 -23.6824 -34.9825 -1742.29 -8.27668 -23.6824 -8.27668 -1615.68 GPRESSURE: 1480 -1685.98 -53.9804 -24.9926 -36.5207 -1640.77 -8.51772 -18.2532 0.863146 -1500.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 3104.5733 4130.4700 5763.0169 15.1485 -107135.6605 5691.1862 0.0000 0.0000 0.0000 -88431.2657 0.0000 -88431.2657 -88431.2657 0.0000 -1721.6658 -1609.1829 389376.0663 -1721.6658 -1609.1829 LINE MINIMIZER BRACKET: DX 0.000513595 0.00102719 DU -2.06421 46.927 DUDX -20255.9 12484.3 79376.4 PRESSURE: 1481 -1714.25 -40.8313 -22.2483 -40.8313 -1679.44 -5.50888 -22.2483 -5.50888 -1557.64 GPRESSURE: 1481 -1688.13 -56.9748 -29.5514 -38.5335 -1647.67 -4.2933 -15.4083 -3.17944 -1517.79 ENERGY: 1481 3054.0854 4113.5647 5762.2591 14.5314 -107100.4896 5676.6606 0.0000 0.0000 0.0000 -88479.3884 0.0000 -88479.3884 -88479.3884 0.0000 -1650.4419 -1617.8610 389376.0663 -1650.4419 -1617.8610 LINE MINIMIZER BRACKET: DX 0.000319337 0.000194259 DU -3.25994 1.19573 DUDX -20255.9 62.1322 12484.3 PRESSURE: 1482 -1712.99 -41 -22.1742 -41 -1678.95 -5.43619 -22.1742 -5.43619 -1557.21 GPRESSURE: 1482 -1688.11 -57.0356 -29.6348 -38.5637 -1647.77 -4.16752 -15.3003 -3.27148 -1518.14 ENERGY: 1482 3053.5569 4113.4255 5762.2518 14.5207 -107099.5954 5676.4904 0.0000 0.0000 0.0000 -88479.3501 0.0000 -88479.3501 -88479.3501 0.0000 -1649.7166 -1618.0086 389376.0663 -1649.7166 -1618.0086 LINE MINIMIZER BRACKET: DX 3.19337e-05 0.000194259 DU -0.0382891 1.19573 DUDX -1974.64 62.1322 12484.3 PRESSURE: 1483 -1714.12 -40.8576 -22.2363 -40.8576 -1679.38 -5.50257 -22.2363 -5.50257 -1557.59 GPRESSURE: 1483 -1688.13 -56.9906 -29.5554 -38.5461 -1647.68 -4.28207 -15.3931 -3.18933 -1517.81 ENERGY: 1483 3054.0308 4113.5501 5762.2583 14.5303 -107100.3979 5676.6431 0.0000 0.0000 0.0000 -88479.3853 0.0000 -88479.3853 -88479.3853 0.0000 -1650.3645 -1617.8738 389376.0663 -1650.3645 -1617.8738 LINE MINIMIZER BRACKET: DX 3.19337e-06 0.000194259 DU -0.00313006 1.19573 DUDX -141.808 62.1322 12484.3 PRESSURE: 1484 -1714.24 -40.8336 -22.2474 -40.8336 -1679.43 -5.51271 -22.2474 -5.51271 -1557.64 GPRESSURE: 1484 -1688.13 -56.9763 -29.5521 -38.5346 -1647.67 -4.29676 -15.4074 -3.18485 -1517.79 ENERGY: 1484 3054.0799 4113.5632 5762.2590 14.5313 -107100.4806 5676.6588 0.0000 0.0000 0.0000 -88479.3883 0.0000 -88479.3883 -88479.3883 0.0000 -1650.4343 -1617.8625 389376.0663 -1650.4343 -1617.8625 LINE MINIMIZER BRACKET: DX 3.19337e-07 0.000194259 DU -0.000133488 1.19573 DUDX 41.7019 62.1322 12484.3 PRESSURE: 1485 -1714.25 -40.8313 -22.2483 -40.8313 -1679.44 -5.50888 -22.2483 -5.50888 -1557.64 GPRESSURE: 1485 -1688.13 -56.9748 -29.5514 -38.5335 -1647.67 -4.2933 -15.4083 -3.17944 -1517.79 ENERGY: 1485 3054.0854 4113.5647 5762.2591 14.5314 -107100.4896 5676.6606 0.0000 0.0000 0.0000 -88479.3884 0.0000 -88479.3884 -88479.3884 0.0000 -1650.4419 -1617.8610 389376.0663 -1650.4419 -1617.8610 LINE MINIMIZER REDUCING GRADIENT FROM 51649.3 TO 51.6493 PRESSURE: 1486 -1721.39 -44.5085 -26.1072 -44.5085 -1672.82 -3.82273 -26.1072 -3.82273 -1555.75 GPRESSURE: 1486 -1692.25 -58.7797 -30.4861 -43.2275 -1642.8 -4.44293 -17.9623 0.534163 -1517.77 ENERGY: 1486 3052.6703 4111.2604 5762.0635 14.5005 -107113.9235 5675.8146 0.0000 0.0000 0.0000 -88497.6142 0.0000 -88497.6142 -88497.6142 0.0000 -1649.9858 -1617.6083 389376.0663 -1649.9858 -1617.6083 PRESSURE: 1487 -1743.52 -48.1399 -30.0867 -48.1399 -1681.44 -2.36117 -30.0867 -2.36117 -1568.33 GPRESSURE: 1487 -1695.79 -60.2581 -31.3391 -47.5569 -1637.16 -4.69051 -20.3999 4.11592 -1517.04 ENERGY: 1487 3061.5324 4112.9864 5762.0146 14.4939 -107127.8273 5677.6076 0.0000 0.0000 0.0000 -88499.1924 0.0000 -88499.1924 -88499.1924 0.0000 -1664.4294 -1616.6639 389376.0663 -1664.4294 -1616.6639 PRESSURE: 1488 -1832.73 -56.6909 -38.3953 -56.6909 -1743.66 0.30549 -38.3953 0.30549 -1636.12 GPRESSURE: 1488 -1700.95 -63.5666 -32.9485 -56.4591 -1622.78 -4.94021 -25.0476 11.4583 -1512.69 ENERGY: 1488 3110.3775 4128.5335 5762.3565 14.5533 -107156.6655 5689.3513 0.0000 0.0000 0.0000 -88451.4934 0.0000 -88451.4934 -88451.4934 0.0000 -1737.5009 -1612.1407 389376.0663 -1737.5009 -1612.1407 LINE MINIMIZER BRACKET: DX 0.000513765 0.00102753 DU -1.57824 47.6991 DUDX -19184.8 13424.7 79780.3 PRESSURE: 1489 -1732.72 -46.6418 -28.4786 -46.6418 -1676.02 -2.88568 -28.4786 -2.88568 -1561.45 GPRESSURE: 1489 -1694.44 -59.6692 -31.0218 -45.8171 -1639.48 -4.53487 -19.445 2.71004 -1517.4 ENERGY: 1489 3056.6848 4111.7978 5762.0168 14.4937 -107122.0882 5676.5561 0.0000 0.0000 0.0000 -88500.5391 0.0000 -88500.5391 -88500.5391 0.0000 -1656.7314 -1617.1089 389376.0663 -1656.7314 -1617.1089 LINE MINIMIZER BRACKET: DX 0.000304718 0.000209047 DU -2.92486 1.34662 DUDX -19184.8 127.717 13424.7 PRESSURE: 1490 -1731.35 -46.4307 -28.2341 -46.4307 -1675.47 -2.98108 -28.2341 -2.98108 -1560.65 GPRESSURE: 1490 -1694.23 -59.5862 -30.9668 -45.5641 -1639.84 -4.53044 -19.2924 2.48701 -1517.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 3056.1206 4111.6802 5762.0191 14.4940 -107121.2660 5676.4399 0.0000 0.0000 0.0000 -88500.5121 0.0000 -88500.5121 -88500.5121 0.0000 -1655.8229 -1617.1714 389376.0663 -1655.8229 -1617.1714 LINE MINIMIZER BRACKET: DX 3.04718e-05 0.000209047 DU -0.0269298 1.34662 DUDX -1806.91 127.717 13424.7 PRESSURE: 1491 -1732.57 -46.6188 -28.4548 -46.6188 -1675.95 -2.89496 -28.4548 -2.89496 -1561.36 GPRESSURE: 1491 -1694.41 -59.6584 -31.017 -45.7903 -1639.51 -4.53421 -19.4302 2.68789 -1517.4 ENERGY: 1491 3056.6268 4111.7854 5762.0170 14.4937 -107121.9939 5676.5441 0.0000 0.0000 0.0000 -88500.5270 0.0000 -88500.5270 -88500.5270 0.0000 -1656.6264 -1617.1039 389376.0663 -1656.6264 -1617.1039 LINE MINIMIZER BRACKET: DX 3.04718e-06 0.000209047 DU -0.012021 1.34662 DUDX -65.7795 127.717 13424.7 PRESSURE: 1492 -1732.71 -46.6421 -28.4748 -46.6421 -1676.01 -2.88751 -28.4748 -2.88751 -1561.44 GPRESSURE: 1492 -1694.44 -59.6706 -31.0198 -45.817 -1639.48 -4.53574 -19.442 2.70681 -1517.4 ENERGY: 1492 3056.6790 4111.7965 5762.0168 14.4937 -107122.0785 5676.5549 0.0000 0.0000 0.0000 -88500.5376 0.0000 -88500.5376 -88500.5376 0.0000 -1656.7207 -1617.1082 389376.0663 -1656.7207 -1617.1082 LINE MINIMIZER BRACKET: DX 3.04718e-07 0.000209047 DU -0.00146006 1.34662 DUDX 108.329 127.717 13424.7 PRESSURE: 1493 -1732.72 -46.6418 -28.4786 -46.6418 -1676.02 -2.88568 -28.4786 -2.88568 -1561.45 GPRESSURE: 1493 -1694.44 -59.6692 -31.0218 -45.8171 -1639.48 -4.53487 -19.445 2.71004 -1517.4 ENERGY: 1493 3056.6848 4111.7978 5762.0168 14.4937 -107122.0882 5676.5561 0.0000 0.0000 0.0000 -88500.5390 0.0000 -88500.5390 -88500.5390 0.0000 -1656.7314 -1617.1089 389376.0663 -1656.7314 -1617.1089 LINE MINIMIZER REDUCING GRADIENT FROM 56434.8 TO 56.4348 PRESSURE: 1494 -1733.06 -57.515 -27.0765 -57.515 -1680.24 -2.40765 -27.0765 -2.40765 -1566.77 GPRESSURE: 1494 -1693.94 -66.4235 -28.3492 -57.0443 -1641.37 -5.97054 -16.5238 3.94425 -1520.65 ENERGY: 1494 3055.1465 4108.6923 5761.6080 14.3058 -107135.3000 5675.9058 0.0000 0.0000 0.0000 -88519.6416 0.0000 -88519.6416 -88519.6416 0.0000 -1660.0272 -1618.6548 389376.0663 -1660.0272 -1618.6548 PRESSURE: 1495 -1749.93 -68.7507 -25.7556 -68.7507 -1700.87 -2.14186 -25.7556 -2.14186 -1588.08 GPRESSURE: 1495 -1692.87 -73.1199 -25.5557 -68.2157 -1642.32 -7.32445 -13.4425 5.23569 -1523.25 ENERGY: 1495 3063.6449 4109.7823 5761.3624 14.1741 -107149.1324 5678.1528 0.0000 0.0000 0.0000 -88522.0157 0.0000 -88522.0157 -88522.0157 0.0000 -1679.6229 -1619.4784 389376.0663 -1679.6229 -1619.4784 PRESSURE: 1496 -1831.95 -91.876 -23.4722 -91.876 -1790.83 -2.16584 -23.4722 -2.16584 -1677.01 GPRESSURE: 1496 -1687.52 -85.8189 -19.9709 -89.8728 -1640.85 -9.54141 -7.07795 8.28351 -1524.92 ENERGY: 1496 3111.4656 4124.5274 5761.3621 14.0766 -107177.6791 5691.6311 0.0000 0.0000 0.0000 -88474.6163 0.0000 -88474.6163 -88474.6163 0.0000 -1766.5958 -1617.7625 389376.0663 -1766.5958 -1617.7625 LINE MINIMIZER BRACKET: DX 0.000487557 0.000975114 DU -2.37418 47.3995 DUDX -21957 12864.2 84483.6 PRESSURE: 1497 -1741.97 -64.6438 -26.1783 -64.6438 -1691.46 -2.21578 -26.1783 -2.21578 -1578.54 GPRESSURE: 1497 -1693.4 -70.7081 -26.5333 -64.1845 -1642.05 -6.8477 -14.5297 4.75642 -1522.41 ENERGY: 1497 3059.3951 4108.9025 5761.4326 14.2154 -107144.0675 5676.9988 0.0000 0.0000 0.0000 -88523.1231 0.0000 -88523.1231 -88523.1231 0.0000 -1670.6573 -1619.2895 389376.0663 -1670.6573 -1619.2895 LINE MINIMIZER BRACKET: DX 0.000310718 0.000176839 DU -3.4815 1.10732 DUDX -21957 180.942 12864.2 PRESSURE: 1498 -1740.75 -63.934 -26.2822 -63.934 -1690 -2.21951 -26.2822 -2.21951 -1577.12 GPRESSURE: 1498 -1693.44 -70.2919 -26.7306 -63.4807 -1641.96 -6.74859 -14.747 4.68191 -1522.3 ENERGY: 1498 3058.7861 4108.8048 5761.4472 14.2234 -107143.1721 5676.8361 0.0000 0.0000 0.0000 -88523.0746 0.0000 -88523.0746 -88523.0746 0.0000 -1669.2894 -1619.2336 389376.0663 -1669.2894 -1619.2336 LINE MINIMIZER BRACKET: DX 3.10718e-05 0.000176839 DU -0.0484925 1.10732 DUDX -2040.71 180.942 12864.2 PRESSURE: 1499 -1741.84 -64.5713 -26.1793 -64.5713 -1691.32 -2.21023 -26.1793 -2.21023 -1578.4 GPRESSURE: 1499 -1693.4 -70.6649 -26.5436 -64.112 -1642.05 -6.83265 -14.5411 4.75548 -1522.41 ENERGY: 1499 3059.3324 4108.8919 5761.4341 14.2162 -107143.9824 5676.9820 0.0000 0.0000 0.0000 -88523.1259 0.0000 -88523.1259 -88523.1259 0.0000 -1670.5221 -1619.2884 389376.0663 -1670.5221 -1619.2884 LINE MINIMIZER BRACKET: DX 2.79646e-05 3.10718e-06 DU -0.0513128 0.00282032 DUDX -2040.71 -41.2482 180.942 LINE MINIMIZER REDUCING GRADIENT FROM 51958 TO 51.958 PRESSURE: 1500 -1749.63 -65.6083 -27.3619 -65.6083 -1691.23 -4.21341 -27.3619 -4.21341 -1579.97 GPRESSURE: 1500 -1702.1 -68.2738 -28.1187 -65.4726 -1644.5 -9.90592 -15.4987 1.70531 -1526.54 TIMING: 1500 CPU: 248.791, 0.16401/step Wall: 248.791, 0.16401/step, 0.113895 hours remaining, 2581.460938 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: 1500 3056.6882 4106.1925 5760.9364 14.0459 -107155.3692 5676.2846 0.0000 0.0000 0.0000 -88541.2216 0.0000 -88541.2216 -88541.2216 0.0000 -1673.6071 -1624.3803 389376.0663 -1673.6071 -1624.3803 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 The last position output (seq=1500) takes 0.006 seconds, 2582.289 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1501 -1772.78 -66.9323 -28.4578 -66.9323 -1706.08 -6.37439 -28.4578 -6.37439 -1595.67 GPRESSURE: 1501 -1710.26 -65.6866 -29.5752 -66.646 -1646.02 -12.815 -16.3228 -1.16501 -1529.45 ENERGY: 1501 3063.9650 4107.6188 5760.6072 13.9802 -107166.9809 5678.2750 0.0000 0.0000 0.0000 -88542.5347 0.0000 -88542.5347 -88542.5347 0.0000 -1691.5128 -1628.5764 389376.0663 -1691.5128 -1628.5764 PRESSURE: 1502 -1865.35 -70.8869 -30.4212 -70.8869 -1780.83 -11.8984 -30.4212 -11.8984 -1670.9 GPRESSURE: 1502 -1724.87 -60.2741 -32.3297 -68.8136 -1646.34 -18.708 -17.7612 -7.01772 -1533.04 ENERGY: 1502 3109.0121 4122.9045 5760.4650 14.1434 -107191.5898 5690.5873 0.0000 0.0000 0.0000 -88494.4774 0.0000 -88494.4774 -88494.4774 0.0000 -1772.3603 -1634.7480 389376.0663 -1772.3603 -1634.7480 LINE MINIMIZER BRACKET: DX 0.000505715 0.00101143 DU -1.31309 48.0573 DUDX -19346.2 13642.9 81573.7 PRESSURE: 1503 -1761.21 -66.3262 -27.9962 -66.3262 -1697.99 -5.52258 -27.9962 -5.52258 -1587.27 GPRESSURE: 1503 -1706.92 -66.7843 -28.9602 -66.1616 -1645.47 -11.6947 -15.9828 -0.0551955 -1528.28 ENERGY: 1503 3059.6917 4106.5163 5760.7248 13.9954 -107162.0427 5677.1077 0.0000 0.0000 0.0000 -88544.0068 0.0000 -88544.0068 -88544.0068 0.0000 -1682.1551 -1626.8935 389376.0663 -1682.1551 -1626.8935 LINE MINIMIZER BRACKET: DX 0.000293287 0.000212428 DU -2.78522 1.47213 DUDX -19346.2 -274.54 13642.9 PRESSURE: 1504 -1762.24 -66.3812 -28.0506 -66.3812 -1698.72 -5.61075 -28.0506 -5.61075 -1587.98 GPRESSURE: 1504 -1707.26 -66.6729 -29.0292 -66.2087 -1645.57 -11.8142 -16.0251 -0.171177 -1528.4 ENERGY: 1504 3060.0395 4106.5937 5760.7117 13.9931 -107162.5392 5677.2027 0.0000 0.0000 0.0000 -88543.9986 0.0000 -88543.9986 -88543.9986 0.0000 -1682.9777 -1627.0747 389376.0663 -1682.9777 -1627.0747 LINE MINIMIZER BRACKET: DX 0.000293287 2.12428e-05 DU -2.78522 0.00826517 DUDX -19346.2 -274.54 1113.34 PRESSURE: 1505 -1761.41 -66.3324 -28.0178 -66.3324 -1698.13 -5.54027 -28.0178 -5.54027 -1587.4 GPRESSURE: 1505 -1706.99 -66.7561 -28.985 -66.1666 -1645.49 -11.718 -16.0023 -0.0791128 -1528.3 ENERGY: 1505 3059.7622 4106.5317 5760.7221 13.9949 -107162.1369 5677.1269 0.0000 0.0000 0.0000 -88543.9991 0.0000 -88543.9991 -88543.9991 0.0000 -1682.3147 -1626.9232 389376.0663 -1682.3147 -1626.9232 LINE MINIMIZER BRACKET: DX 0.000293287 4.39408e-06 DU -2.78522 0.00770336 DUDX -19346.2 -274.54 12.4971 LINE MINIMIZER REDUCING GRADIENT FROM 53614 TO 53.614 PRESSURE: 1506 -1769.42 -64.0893 -31.612 -64.0893 -1686.93 -8.07439 -31.612 -8.07439 -1576.93 GPRESSURE: 1506 -1715.52 -62.1411 -33.1824 -64.0047 -1640.59 -14.6473 -20.5929 -4.33091 -1525.83 ENERGY: 1506 3056.1034 4105.1638 5760.2754 13.9528 -107173.2004 5676.0948 0.0000 0.0000 0.0000 -88561.6102 0.0000 -88561.6102 -88561.6102 0.0000 -1677.7570 -1627.3148 389376.0663 -1677.7570 -1627.3148 PRESSURE: 1507 -1793.62 -62.3009 -35.109 -62.3009 -1691.42 -10.8476 -35.109 -10.8476 -1581.81 GPRESSURE: 1507 -1723.98 -57.6208 -37.1654 -61.9013 -1635.01 -17.6798 -24.9619 -8.64099 -1522.73 ENERGY: 1507 3062.8883 4107.9975 5760.0126 14.0488 -107184.9692 5677.8961 0.0000 0.0000 0.0000 -88562.1259 0.0000 -88562.1259 -88562.1259 0.0000 -1688.9519 -1627.2389 389376.0663 -1688.9519 -1627.2389 PRESSURE: 1508 -1889.71 -59.808 -41.7214 -59.808 -1746.98 -16.8217 -41.7214 -16.8217 -1636.39 GPRESSURE: 1508 -1739.55 -48.5627 -44.7105 -57.5933 -1621.12 -23.646 -33.1032 -17.102 -1513.39 ENERGY: 1508 3108.4984 4126.3427 5760.0428 14.6383 -107209.8562 5690.2893 0.0000 0.0000 0.0000 -88510.0447 0.0000 -88510.0447 -88510.0447 0.0000 -1757.6934 -1624.6853 389376.0663 -1757.6934 -1624.6853 LINE MINIMIZER BRACKET: DX 0.000493363 0.000986725 DU -0.515707 52.0812 DUDX -18623.5 16755.1 89558.3 PRESSURE: 1509 -1780.22 -63.1096 -33.4616 -63.1096 -1687.35 -9.49865 -33.4616 -9.49865 -1577.68 GPRESSURE: 1509 -1720.02 -59.761 -35.2958 -62.9091 -1637.72 -16.2232 -22.9132 -6.59068 -1524.35 ENERGY: 1509 3058.3866 4106.1394 5760.1133 13.9867 -107179.3710 5676.6912 0.0000 0.0000 0.0000 -88564.0538 0.0000 -88564.0538 -88564.0538 0.0000 -1681.7513 -1627.3654 389376.0663 -1681.7513 -1627.3654 LINE MINIMIZER BRACKET: DX 0.000261167 0.000232195 DU -2.44363 1.92793 DUDX -18623.5 41.0758 16755.1 LINE MINIMIZER REDUCING GRADIENT FROM 50958.3 TO 50.9583 PRESSURE: 1510 -1773.08 -70.195 -31.3303 -70.195 -1677.15 -5.88431 -31.3303 -5.88431 -1564.26 GPRESSURE: 1510 -1717.64 -64.6028 -32.621 -69.2122 -1636.75 -14.8905 -21.5942 -5.39347 -1519.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 3055.3753 4105.8071 5759.7135 14.0653 -107192.3891 5675.7319 0.0000 0.0000 0.0000 -88581.6959 0.0000 -88581.6959 -88581.6959 0.0000 -1671.4987 -1624.5102 389376.0663 -1671.4987 -1624.5102 PRESSURE: 1511 -1780.83 -77.143 -29.3466 -77.143 -1682.23 -2.23234 -29.3466 -2.23234 -1565.33 GPRESSURE: 1511 -1714.74 -69.0951 -29.8807 -75.1108 -1635.07 -13.4281 -20.0994 -4.03801 -1513.32 ENERGY: 1511 3061.7985 4109.2938 5759.4784 14.2431 -107206.0503 5677.5099 0.0000 0.0000 0.0000 -88583.7266 0.0000 -88583.7266 -88583.7266 0.0000 -1676.1313 -1621.0425 389376.0663 -1676.1313 -1621.0425 PRESSURE: 1512 -1840.25 -90.7171 -25.953 -90.7171 -1737.34 5.14655 -25.953 5.14655 -1609.59 GPRESSURE: 1512 -1706.43 -77.1973 -24.583 -85.8269 -1628.74 -10.0341 -17.0697 -0.745374 -1498.48 ENERGY: 1512 3103.0358 4127.7939 5759.5153 14.8910 -107234.4972 5689.5631 0.0000 0.0000 0.0000 -88539.6981 0.0000 -88539.6981 -88539.6981 0.0000 -1729.0596 -1611.2165 389376.0663 -1729.0596 -1611.2165 LINE MINIMIZER BRACKET: DX 0.000502348 0.0010047 DU -2.03066 44.0286 DUDX -19535.5 11969.7 76047.5 PRESSURE: 1513 -1776.07 -74.5982 -30.0598 -74.5982 -1678.53 -3.58274 -30.0598 -3.58274 -1563.23 GPRESSURE: 1513 -1715.77 -67.4922 -30.9 -72.9901 -1635.76 -13.9758 -20.6557 -4.54726 -1515.57 ENERGY: 1513 3058.2956 4107.5426 5759.5468 14.1651 -107200.8194 5676.5209 0.0000 0.0000 0.0000 -88584.7485 0.0000 -88584.7485 -88584.7485 0.0000 -1672.6115 -1622.3653 389376.0663 -1672.6115 -1622.3653 LINE MINIMIZER BRACKET: DX 0.000314584 0.000187763 DU -3.05255 1.02189 DUDX -19535.5 171.245 11969.7 PRESSURE: 1514 -1775.48 -74.162 -30.1797 -74.162 -1678.09 -3.81921 -30.1797 -3.81921 -1563.04 GPRESSURE: 1514 -1715.93 -67.2091 -31.0673 -72.6207 -1635.84 -14.0753 -20.7476 -4.64077 -1515.89 ENERGY: 1514 3057.8374 4107.3015 5759.5605 14.1534 -107199.9298 5676.3932 0.0000 0.0000 0.0000 -88584.6838 0.0000 -88584.6838 -88584.6838 0.0000 -1672.2028 -1622.5556 389376.0663 -1672.2028 -1622.5556 LINE MINIMIZER BRACKET: DX 3.14584e-05 0.000187763 DU -0.064716 1.02189 DUDX -1802.57 171.245 11969.7 PRESSURE: 1515 -1776.01 -74.556 -30.0715 -74.556 -1678.49 -3.60114 -30.0715 -3.60114 -1563.23 GPRESSURE: 1515 -1715.78 -67.465 -30.9156 -72.9548 -1635.78 -13.9801 -20.6644 -4.55098 -1515.61 ENERGY: 1515 3058.2481 4107.5178 5759.5481 14.1639 -107200.7382 5676.5076 0.0000 0.0000 0.0000 -88584.7527 0.0000 -88584.7527 -88584.7527 0.0000 -1672.5758 -1622.3923 389376.0663 -1672.5758 -1622.3923 LINE MINIMIZER BRACKET: DX 2.83126e-05 3.14584e-06 DU -0.0688732 0.00415726 DUDX -1802.57 -26.1663 171.245 LINE MINIMIZER REDUCING GRADIENT FROM 53666.5 TO 53.6665 PRESSURE: 1516 -1769.53 -78.698 -27.015 -78.698 -1674.04 5.14972 -27.015 5.14972 -1561.28 GPRESSURE: 1516 -1716.62 -69.6718 -26.8232 -75.8126 -1639.36 -9.7209 -17.9355 1.43786 -1516.07 ENERGY: 1516 3056.6905 4108.1827 5759.0755 14.2461 -107217.7009 5676.6657 0.0000 0.0000 0.0000 -88602.8405 0.0000 -88602.8405 -88602.8405 0.0000 -1668.2844 -1624.0183 389376.0663 -1668.2844 -1624.0183 PRESSURE: 1517 -1777.97 -82.8776 -23.8556 -82.8776 -1685.55 13.9889 -23.8556 13.9889 -1574.02 GPRESSURE: 1517 -1716.28 -71.8138 -22.6205 -78.54 -1642.13 -5.27863 -14.9964 7.61208 -1515.46 ENERGY: 1517 3065.0071 4112.6356 5758.7557 14.3746 -107235.0306 5679.7574 0.0000 0.0000 0.0000 -88604.5001 0.0000 -88604.5001 -88604.5001 0.0000 -1679.1789 -1624.6254 389376.0663 -1679.1789 -1624.6254 PRESSURE: 1518 -1840.52 -91.0002 -17.393 -91.0002 -1755.87 31.3807 -17.393 31.3807 -1643.25 GPRESSURE: 1518 -1712.63 -75.6601 -14.3616 -83.3752 -1644.62 3.71544 -8.91352 20.0679 -1510.94 ENERGY: 1518 3111.6350 4132.9068 5758.5896 14.7737 -107271.0158 5695.0742 0.0000 0.0000 0.0000 -88558.0365 0.0000 -88558.0365 -88558.0365 0.0000 -1746.5445 -1622.7303 389376.0663 -1746.5445 -1622.7303 LINE MINIMIZER BRACKET: DX 0.000486 0.000972 DU -1.65968 46.4636 DUDX -20195.1 13484.5 82410.2 PRESSURE: 1519 -1772.89 -81.1967 -25.1234 -81.1967 -1679.03 10.418 -25.1234 10.418 -1567.17 GPRESSURE: 1519 -1716.64 -70.9562 -24.2973 -77.459 -1641.1 -7.10429 -16.1823 5.09523 -1515.83 ENERGY: 1519 3060.5030 4110.4050 5758.8648 14.3177 -107228.0869 5678.1673 0.0000 0.0000 0.0000 -88605.8290 0.0000 -88605.8290 -88605.8290 0.0000 -1673.0290 -1624.5217 389376.0663 -1673.0290 -1624.5217 LINE MINIMIZER BRACKET: DX 0.000292105 0.000193895 DU -2.98858 1.3289 DUDX -20195.1 7.65021 13484.5 LINE MINIMIZER REDUCING GRADIENT FROM 55410.4 TO 55.4104 PRESSURE: 1520 -1768.67 -75.2524 -26.0867 -75.2524 -1670.29 14.8076 -26.0867 14.8076 -1565.24 GPRESSURE: 1520 -1720.98 -65.5065 -26.0343 -71.7271 -1637.72 -4.92954 -18.9094 9.43476 -1516.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 3058.6951 4111.0912 5758.2526 14.2615 -107245.4174 5679.1449 0.0000 0.0000 0.0000 -88623.9720 0.0000 -88623.9720 -88623.9720 0.0000 -1668.0687 -1624.9567 389376.0663 -1668.0687 -1624.9567 PRESSURE: 1521 -1780.69 -69.3145 -27.1055 -69.3145 -1677.69 19.0289 -27.1055 19.0289 -1578.34 GPRESSURE: 1521 -1724.72 -59.9003 -27.7098 -65.8195 -1633.1 -2.78506 -21.529 13.737 -1515.21 ENERGY: 1521 3066.8268 4115.5176 5757.7938 14.2367 -107263.2989 5683.1796 0.0000 0.0000 0.0000 -88625.7443 0.0000 -88625.7443 -88625.7443 0.0000 -1678.9082 -1624.3410 389376.0663 -1678.9082 -1624.3410 PRESSURE: 1522 -1853 -56.6985 -28.9346 -56.6985 -1740.64 27.2365 -28.9346 27.2365 -1649.42 GPRESSURE: 1522 -1729.53 -47.6003 -30.7623 -52.863 -1619.85 1.8152 -26.2635 22.5685 -1509.25 ENERGY: 1522 3113.4926 4135.6552 5757.3540 14.2854 -107300.6237 5700.7859 0.0000 0.0000 0.0000 -88579.0505 0.0000 -88579.0505 -88579.0505 0.0000 -1747.6866 -1619.5452 389376.0663 -1747.6866 -1619.5452 LINE MINIMIZER BRACKET: DX 0.000475253 0.000950506 DU -1.77227 46.6937 DUDX -21031.9 13717.3 85343.4 PRESSURE: 1523 -1774.21 -71.7047 -26.7159 -71.7047 -1672.97 17.4381 -26.7159 17.4381 -1571.41 GPRESSURE: 1523 -1723.5 -62.1724 -27.0711 -68.2185 -1635.17 -3.57968 -20.5238 12.1022 -1515.76 ENERGY: 1523 3062.4389 4113.3305 5757.9556 14.2427 -107256.3028 5681.2235 0.0000 0.0000 0.0000 -88627.1116 0.0000 -88627.1116 -88627.1116 0.0000 -1672.8644 -1624.8124 389376.0663 -1672.8644 -1624.8124 LINE MINIMIZER BRACKET: DX 0.000288418 0.000186835 DU -3.13961 1.36734 DUDX -21031.9 -3.8067 13717.3 LINE MINIMIZER REDUCING GRADIENT FROM 51443.9 TO 51.4439 PRESSURE: 1524 -1758.35 -67.8745 -25.297 -67.8745 -1659.97 15.5988 -25.297 15.5988 -1555.41 GPRESSURE: 1524 -1719.77 -61.7393 -28.2561 -67.0896 -1628.16 -2.79431 -22.3919 14.1682 -1510.59 ENERGY: 1524 3058.2701 4113.4942 5757.3074 14.0838 -107269.5284 5682.3306 0.0000 0.0000 0.0000 -88644.0424 0.0000 -88644.0424 -88644.0424 0.0000 -1657.9075 -1619.5044 389376.0663 -1657.9075 -1619.5044 PRESSURE: 1525 -1757.39 -64.1655 -24.111 -64.1655 -1662.15 13.5317 -24.111 13.5317 -1553.48 GPRESSURE: 1525 -1715.25 -61.1786 -29.4983 -65.875 -1620.12 -2.01759 -24.301 16.2303 -1504.16 ENERGY: 1525 3064.1563 4117.6335 5756.8331 14.0140 -107283.0971 5686.3006 0.0000 0.0000 0.0000 -88644.1597 0.0000 -88644.1597 -88644.1597 0.0000 -1657.6754 -1613.1789 389376.0663 -1657.6754 -1613.1789 PRESSURE: 1526 -1800.97 -56.5797 -22.3674 -56.5797 -1711.72 8.73232 -22.3674 8.73232 -1592.39 GPRESSURE: 1526 -1704.25 -59.3214 -32.1712 -62.8076 -1600.58 -0.487369 -28.3045 20.3973 -1488.22 ENERGY: 1526 3106.4597 4137.9472 5756.4216 14.1513 -107311.7764 5703.1582 0.0000 0.0000 0.0000 -88593.6383 0.0000 -88593.6383 -88593.6383 0.0000 -1701.6960 -1597.6846 389376.0663 -1701.6960 -1597.6846 LINE MINIMIZER BRACKET: DX 0.000489963 0.000979926 DU -0.117278 50.5213 DUDX -17451.6 16820.1 87053.7 PRESSURE: 1527 -1755.96 -65.9765 -24.6862 -65.9765 -1659.17 14.56 -24.6862 14.56 -1552.6 GPRESSURE: 1527 -1717.53 -61.4688 -28.8963 -66.4826 -1624.21 -2.42075 -23.3718 15.1965 -1507.41 ENERGY: 1527 3059.9956 4115.0944 5757.0449 14.0371 -107276.3214 5683.9810 0.0000 0.0000 0.0000 -88646.1684 0.0000 -88646.1684 -88646.1684 0.0000 -1655.9091 -1616.3845 389376.0663 -1655.9091 -1616.3845 LINE MINIMIZER BRACKET: DX 0.000248419 0.000241544 DU -2.12599 2.00872 DUDX -17451.6 -123.699 16820.1 PRESSURE: 1528 -1755.92 -65.7739 -24.6414 -65.7739 -1659.32 14.4544 -24.6414 14.4544 -1552.56 GPRESSURE: 1528 -1717.3 -61.4214 -28.9706 -66.4018 -1623.83 -2.38773 -23.4794 15.2947 -1507.13 ENERGY: 1528 3060.3014 4115.3046 5757.0218 14.0338 -107277.0043 5684.1811 0.0000 0.0000 0.0000 -88646.1616 0.0000 -88646.1616 -88646.1616 0.0000 -1655.9340 -1616.0834 389376.0663 -1655.9340 -1616.0834 LINE MINIMIZER BRACKET: DX 0.000248419 2.41544e-05 DU -2.12599 0.00682523 DUDX -17451.6 -123.699 1566.28 PRESSURE: 1529 -1755.96 -65.9465 -24.6869 -65.9465 -1659.19 14.5379 -24.6869 14.5379 -1552.6 GPRESSURE: 1529 -1717.51 -61.4627 -28.9149 -66.4713 -1624.15 -2.42189 -23.3962 15.2057 -1507.38 ENERGY: 1529 3060.0406 4115.1258 5757.0414 14.0366 -107276.4339 5684.0110 0.0000 0.0000 0.0000 -88646.1786 0.0000 -88646.1786 -88646.1786 0.0000 -1655.9191 -1616.3473 389376.0663 -1655.9191 -1616.3473 LINE MINIMIZER BRACKET: DX 3.67725e-06 2.04772e-05 DU -0.0101763 0.0170015 DUDX -123.699 133.832 1566.28 PRESSURE: 1530 -1755.96 -65.9501 -24.6871 -65.9501 -1659.19 14.5406 -24.6871 14.5406 -1552.6 GPRESSURE: 1530 -1717.51 -61.4638 -28.9134 -66.4728 -1624.16 -2.42133 -23.3936 15.2055 -1507.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 3060.0361 4115.1226 5757.0417 14.0367 -107276.4219 5684.0080 0.0000 0.0000 0.0000 -88646.1768 0.0000 -88646.1768 -88646.1768 0.0000 -1655.9173 -1616.3502 389376.0663 -1655.9173 -1616.3502 LINE MINIMIZER BRACKET: DX 3.67725e-07 2.04772e-05 DU -0.00174875 0.0170015 DUDX 108.122 133.832 1566.28 PRESSURE: 1531 -1755.96 -65.9465 -24.6869 -65.9465 -1659.19 14.5379 -24.6869 14.5379 -1552.6 GPRESSURE: 1531 -1717.51 -61.4627 -28.9148 -66.4713 -1624.15 -2.42188 -23.3962 15.2057 -1507.38 ENERGY: 1531 3060.0406 4115.1258 5757.0414 14.0366 -107276.4339 5684.0110 0.0000 0.0000 0.0000 -88646.1786 0.0000 -88646.1786 -88646.1786 0.0000 -1655.9191 -1616.3473 389376.0663 -1655.9191 -1616.3473 LINE MINIMIZER REDUCING GRADIENT FROM 49657.5 TO 49.6575 PRESSURE: 1532 -1736.69 -65.7583 -19.6615 -65.7583 -1649.74 15.4057 -19.6615 15.4057 -1536.28 GPRESSURE: 1532 -1711.64 -65.4068 -24.9371 -69.3626 -1623.83 0.0242623 -19.3993 18.1611 -1505.48 ENERGY: 1532 3054.4039 4115.1419 5756.4863 13.9504 -107288.3583 5685.6521 0.0000 0.0000 0.0000 -88662.7238 0.0000 -88662.7238 -88662.7238 0.0000 -1640.9028 -1613.6521 389376.0663 -1640.9028 -1613.6521 PRESSURE: 1533 -1731.79 -65.7866 -14.5905 -65.7866 -1654.77 15.942 -14.5905 15.942 -1533.83 GPRESSURE: 1533 -1704.96 -69.351 -20.8522 -72.3139 -1622.25 2.39629 -15.269 21.076 -1502.63 ENERGY: 1533 3058.5366 4118.9637 5756.1233 13.9538 -107300.6107 5690.0796 0.0000 0.0000 0.0000 -88662.9535 0.0000 -88662.9535 -88662.9535 0.0000 -1640.1295 -1609.9470 389376.0663 -1640.1295 -1609.9470 PRESSURE: 1534 -1764.64 -65.7008 -4.04293 -65.7008 -1709.63 16.4636 -4.04293 16.4636 -1569.88 GPRESSURE: 1534 -1688.47 -76.5888 -12.1581 -77.788 -1616.61 7.39377 -6.49307 27.2158 -1493.53 ENERGY: 1534 3096.3828 4138.0504 5755.9850 14.2280 -107326.3518 5707.5973 0.0000 0.0000 0.0000 -88614.1084 0.0000 -88614.1084 -88614.1084 0.0000 -1681.3840 -1599.5353 389376.0663 -1681.3840 -1599.5353 LINE MINIMIZER BRACKET: DX 0.000493909 0.000987818 DU -0.229722 48.8451 DUDX -16885 16066.1 83291.2 PRESSURE: 1535 -1732.41 -65.7356 -17.0898 -65.7356 -1650.51 15.6882 -17.0898 15.6882 -1533.3 GPRESSURE: 1535 -1708.34 -67.417 -22.8803 -70.862 -1623.18 1.21944 -17.3182 19.6302 -1504.15 ENERGY: 1535 3055.3071 4116.6309 5756.2755 13.9410 -107294.6279 5687.5758 0.0000 0.0000 0.0000 -88664.8975 0.0000 -88664.8975 -88664.8975 0.0000 -1638.7407 -1611.8894 389376.0663 -1638.7407 -1611.8894 LINE MINIMIZER BRACKET: DX 0.000253903 0.000240006 DU -2.17374 1.94402 DUDX -16885 20.2198 16066.1 LINE MINIMIZER REDUCING GRADIENT FROM 50454.1 TO 50.4541 PRESSURE: 1536 -1725.93 -60.1428 -17.7431 -60.1428 -1646.89 19.3108 -17.7431 19.3108 -1531.02 GPRESSURE: 1536 -1707.08 -64.9347 -20.9982 -66.6886 -1626.24 1.38901 -14.1869 19.9463 -1507.9 ENERGY: 1536 3052.3506 4116.0458 5755.8312 13.9315 -107310.2165 5690.0794 0.0000 0.0000 0.0000 -88681.9780 0.0000 -88681.9780 -88681.9780 0.0000 -1634.6130 -1613.7403 389376.0663 -1634.6130 -1613.7403 PRESSURE: 1537 -1733.9 -54.5695 -18.3366 -54.5695 -1658.49 22.5759 -18.3366 22.5759 -1542.68 GPRESSURE: 1537 -1704.76 -62.2401 -18.9869 -62.4353 -1628.59 1.42153 -10.9254 20.154 -1510.8 ENERGY: 1537 3058.0178 4119.0245 5755.5855 13.9736 -107326.3232 5695.3903 0.0000 0.0000 0.0000 -88684.3314 0.0000 -88684.3314 -88684.3314 0.0000 -1645.0223 -1614.7169 389376.0663 -1645.0223 -1614.7169 PRESSURE: 1538 -1793.65 -43.3086 -19.3665 -43.3086 -1726.65 28.2257 -19.3665 28.2257 -1606.72 GPRESSURE: 1538 -1697.07 -56.1696 -14.576 -53.5352 -1630.39 1.28416 -4.04504 20.5129 -1513.06 ENERGY: 1538 3095.3810 4135.7187 5755.6996 14.2109 -107359.8178 5714.7256 0.0000 0.0000 0.0000 -88644.0820 0.0000 -88644.0820 -88644.0820 0.0000 -1709.0044 -1613.5067 389376.0663 -1709.0044 -1613.5067 LINE MINIMIZER BRACKET: DX 0.000486832 0.000973665 DU -2.3534 40.2494 DUDX -20034.3 10514.2 72791.7 PRESSURE: 1539 -1729.53 -56.4616 -18.1475 -56.4616 -1652.83 21.5255 -18.1475 21.5255 -1537.04 GPRESSURE: 1539 -1705.66 -63.1686 -19.6964 -63.8857 -1627.9 1.45361 -12.0647 20.1237 -1509.82 ENERGY: 1539 3055.1062 4117.6023 5755.6471 13.9534 -107320.7262 5693.2510 0.0000 0.0000 0.0000 -88685.1661 0.0000 -88685.1661 -88685.1661 0.0000 -1639.8010 -1614.4621 389376.0663 -1639.8010 -1614.4621 LINE MINIMIZER BRACKET: DX 0.000320083 0.00016675 DU -3.18809 0.834696 DUDX -20034.3 23.8744 10514.2 LINE MINIMIZER REDUCING GRADIENT FROM 52732.5 TO 52.7325 PRESSURE: 1540 -1733.7 -48.9169 -24.038 -48.9169 -1658.55 21.0805 -24.038 21.0805 -1544.6 GPRESSURE: 1540 -1703.71 -57.5608 -22.6992 -56.8119 -1629.52 -1.71667 -13.1623 17.2185 -1511.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 3056.8088 4116.6965 5755.2224 13.9475 -107340.8158 5696.5151 0.0000 0.0000 0.0000 -88701.6254 0.0000 -88701.6254 -88701.6254 0.0000 -1645.6171 -1614.7679 389376.0663 -1645.6171 -1614.7679 PRESSURE: 1541 -1753.86 -41.707 -29.8365 -41.707 -1680.41 20.6093 -29.8365 20.6093 -1566.51 GPRESSURE: 1541 -1701.1 -52.0849 -25.562 -49.9531 -1630.58 -4.76757 -14.1537 14.4676 -1511.05 ENERGY: 1541 3069.0225 4119.7702 5755.0011 13.9824 -107361.3556 5702.6890 0.0000 0.0000 0.0000 -88700.8904 0.0000 -88700.8904 -88700.8904 0.0000 -1666.9296 -1614.2460 389376.0663 -1666.9296 -1614.2460 LINE MINIMIZER BRACKET: DX 0.000473092 0.000473092 DU -16.4594 0.735093 DUDX -52732.5 -16441.9 20172.4 PRESSURE: 1542 -1740.99 -45.6248 -26.7168 -45.6248 -1666.66 20.8629 -26.7168 20.8629 -1552.89 GPRESSURE: 1542 -1702.66 -55.0785 -24.046 -53.696 -1630.2 -3.13305 -13.6478 15.9344 -1511.29 ENERGY: 1542 3061.0795 4117.6065 5755.0961 13.9583 -107350.2249 5698.9705 0.0000 0.0000 0.0000 -88703.5139 0.0000 -88703.5139 -88703.5139 0.0000 -1653.5137 -1614.7169 389376.0663 -1653.5137 -1614.7169 LINE MINIMIZER BRACKET: DX 0.000216122 0.00025697 DU -1.88848 2.62358 DUDX -16441.9 232.033 20172.4 PRESSURE: 1543 -1740.09 -45.938 -26.4455 -45.938 -1665.72 20.8829 -26.4455 20.8829 -1551.92 GPRESSURE: 1543 -1702.75 -55.3137 -23.9106 -53.9919 -1630.16 -2.99541 -13.5963 16.0585 -1511.27 ENERGY: 1543 3060.5536 4117.4781 5755.1068 13.9568 -107349.2754 5698.6975 0.0000 0.0000 0.0000 -88703.4826 0.0000 -88703.4826 -88703.4826 0.0000 -1652.5743 -1614.7247 389376.0663 -1652.5743 -1614.7247 LINE MINIMIZER BRACKET: DX 2.16122e-05 0.00025697 DU -0.0313692 2.62358 DUDX -1438.6 232.033 20172.4 PRESSURE: 1544 -1740.89 -45.6597 -26.6834 -45.6597 -1666.56 20.8665 -26.6834 20.8665 -1552.8 GPRESSURE: 1544 -1702.67 -55.1054 -24.0261 -53.7295 -1630.2 -3.11735 -13.6363 15.9487 -1511.29 ENERGY: 1544 3061.0260 4117.5933 5755.0972 13.9582 -107350.1307 5698.9429 0.0000 0.0000 0.0000 -88703.5133 0.0000 -88703.5133 -88703.5133 0.0000 -1653.4191 -1614.7185 389376.0663 -1653.4191 -1614.7185 LINE MINIMIZER BRACKET: DX 2.16122e-06 0.00025697 DU -0.000661032 2.62358 DUDX 64.9795 232.033 20172.4 PRESSURE: 1545 -1740.99 -45.6248 -26.7168 -45.6248 -1666.66 20.8629 -26.7168 20.8629 -1552.89 GPRESSURE: 1545 -1702.66 -55.0785 -24.046 -53.696 -1630.2 -3.13305 -13.6478 15.9344 -1511.29 ENERGY: 1545 3061.0795 4117.6065 5755.0961 13.9583 -107350.2249 5698.9705 0.0000 0.0000 0.0000 -88703.5139 0.0000 -88703.5139 -88703.5139 0.0000 -1653.5137 -1614.7169 389376.0663 -1653.5137 -1614.7169 LINE MINIMIZER REDUCING GRADIENT FROM 47710.3 TO 47.7103 PRESSURE: 1546 -1739.41 -44.3871 -26.9045 -44.3871 -1667.87 19.9566 -26.9045 19.9566 -1552.87 GPRESSURE: 1546 -1702.52 -54.4314 -24.6223 -52.7527 -1631.07 -2.42861 -13.6519 17.1008 -1511.12 ENERGY: 1546 3060.9447 4116.2365 5754.7998 13.9391 -107359.4656 5700.0565 0.0000 0.0000 0.0000 -88713.4890 0.0000 -88713.4890 -88713.4890 0.0000 -1653.3848 -1614.9019 389376.0663 -1653.3848 -1614.9019 PRESSURE: 1547 -1741.32 -43.0855 -27.0106 -43.0855 -1672.57 19.0671 -27.0106 19.0671 -1556.11 GPRESSURE: 1547 -1702.06 -53.7032 -25.1234 -51.7297 -1631.6 -1.65962 -13.5967 18.3204 -1510.58 ENERGY: 1547 3062.9042 4115.7568 5754.5488 13.9332 -107368.6913 5701.7925 0.0000 0.0000 0.0000 -88719.7557 0.0000 -88719.7557 -88719.7557 0.0000 -1656.6703 -1614.7448 389376.0663 -1656.6703 -1614.7448 PRESSURE: 1548 -1756.09 -40.5221 -27.1871 -40.5221 -1692.87 17.0249 -27.1871 17.0249 -1573.09 GPRESSURE: 1548 -1700.62 -52.2436 -26.096 -49.6776 -1632.08 -0.248497 -13.4853 20.6582 -1509.09 ENERGY: 1548 3073.1338 4117.4711 5754.1830 13.9609 -107387.6483 5707.2400 0.0000 0.0000 0.0000 -88721.6594 0.0000 -88721.6594 -88721.6594 0.0000 -1674.0176 -1613.9321 389376.0663 -1674.0176 -1613.9321 PRESSURE: 1549 -1828.75 -35.0499 -27.0926 -35.0499 -1776.45 12.5918 -27.0926 12.5918 -1646.31 GPRESSURE: 1549 -1694.87 -48.9163 -27.5115 -45.1815 -1630.13 2.88247 -12.859 25.6691 -1501.8 ENERGY: 1549 3119.3037 4131.6175 5753.9919 14.1761 -107426.3616 5726.2363 0.0000 0.0000 0.0000 -88681.0361 0.0000 -88681.0361 -88681.0361 0.0000 -1750.5030 -1608.9328 389376.0663 -1750.5030 -1608.9328 LINE MINIMIZER BRACKET: DX 0.000493107 0.000986215 DU -1.90367 40.6234 DUDX -18523.7 10923.8 71306.5 PRESSURE: 1550 -1748.91 -41.4838 -27.151 -41.4838 -1683.61 17.8195 -27.151 17.8195 -1565.35 GPRESSURE: 1550 -1701.21 -52.8032 -25.7679 -50.4563 -1631.93 -0.756394 -13.547 19.8044 -1509.87 TIMING: 1550 CPU: 256.667, 0.157531/step Wall: 256.667, 0.157531/step, 0.107209 hours remaining, 2581.816406 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: 1550 3068.3707 4116.4223 5754.2971 13.9445 -107380.5905 5704.9184 0.0000 0.0000 0.0000 -88722.6376 0.0000 -88722.6376 -88722.6376 0.0000 -1665.9605 -1614.3354 389376.0663 -1665.9605 -1614.3354 LINE MINIMIZER BRACKET: DX 0.000310935 0.000182173 DU -2.88183 0.978152 DUDX -18523.7 2.16456 10923.8 LINE MINIMIZER REDUCING GRADIENT FROM 52151.5 TO 52.1515 PRESSURE: 1551 -1745.25 -39.2123 -20.7325 -39.2123 -1684.27 17.7465 -20.7325 17.7465 -1568.48 GPRESSURE: 1551 -1702.32 -51.2915 -22.6889 -48.06 -1630.65 4.35227 -10.9138 26.467 -1514.15 ENERGY: 1551 3065.9819 4114.5841 5753.7159 13.9510 -107395.7242 5708.7527 0.0000 0.0000 0.0000 -88738.7387 0.0000 -88738.7387 -88738.7387 0.0000 -1666.0032 -1615.7094 389376.0663 -1666.0032 -1615.7094 PRESSURE: 1552 -1757.23 -36.8686 -14.4007 -36.8686 -1700.72 17.4457 -14.4007 17.4457 -1586.22 GPRESSURE: 1552 -1702.67 -49.683 -19.6634 -45.5629 -1628.34 9.55672 -8.35005 33.2159 -1517.29 ENERGY: 1552 3073.5909 4116.7384 5753.3256 14.0269 -107411.1155 5715.4416 0.0000 0.0000 0.0000 -88737.9920 0.0000 -88737.9920 -88737.9920 0.0000 -1681.3910 -1616.1026 389376.0663 -1681.3910 -1616.1026 LINE MINIMIZER BRACKET: DX 0.000468946 0.000468946 DU -16.1011 0.746619 DUDX -52151.5 -16668.4 19139.2 PRESSURE: 1553 -1748.82 -38.1636 -17.7818 -38.1636 -1689.96 17.6709 -17.7818 17.6709 -1574.87 GPRESSURE: 1553 -1702.62 -50.5777 -21.252 -46.9439 -1629.87 6.74439 -9.69178 29.5655 -1515.83 ENERGY: 1553 3068.2086 4115.0720 5753.5142 13.9770 -107402.8093 5711.4480 0.0000 0.0000 0.0000 -88740.5896 0.0000 -88740.5896 -88740.5896 0.0000 -1671.2162 -1616.1029 389376.0663 -1671.2162 -1616.1029 LINE MINIMIZER BRACKET: DX 0.00021403 0.000254917 DU -1.85094 2.59756 DUDX -16668.4 -380.397 19139.2 PRESSURE: 1554 -1749.48 -38.0295 -17.4471 -38.0295 -1690.89 17.6319 -17.4471 17.6319 -1575.8 GPRESSURE: 1554 -1702.66 -50.4859 -21.0955 -46.8008 -1629.78 7.00455 -9.55972 29.9085 -1515.98 ENERGY: 1554 3068.6129 4115.1855 5753.4928 13.9810 -107403.6618 5711.8089 0.0000 0.0000 0.0000 -88740.5806 0.0000 -88740.5806 -88740.5806 0.0000 -1672.0550 -1616.1421 389376.0663 -1672.0550 -1616.1421 LINE MINIMIZER BRACKET: DX 0.00021403 2.54917e-05 DU -1.85094 0.00902395 DUDX -16668.4 -380.397 1565.44 PRESSURE: 1555 -1748.99 -38.1224 -17.6903 -38.1224 -1690.19 17.6637 -17.6903 17.6637 -1575.1 GPRESSURE: 1555 -1702.63 -50.5472 -21.2068 -46.9 -1629.84 6.8135 -9.65332 29.6577 -1515.86 ENERGY: 1555 3068.3104 4115.1003 5753.5086 13.9780 -107403.0258 5711.5407 0.0000 0.0000 0.0000 -88740.5879 0.0000 -88740.5879 -88740.5879 0.0000 -1671.4250 -1616.1089 389376.0663 -1671.4250 -1616.1089 LINE MINIMIZER BRACKET: DX 0.00021403 6.60201e-06 DU -1.85094 0.00176213 DUDX -16668.4 -380.397 123.499 PRESSURE: 1556 -1748.85 -38.1496 -17.7547 -38.1496 -1690.04 17.673 -17.7547 17.673 -1574.94 GPRESSURE: 1556 -1702.6 -50.5671 -21.2382 -46.9291 -1629.86 6.76903 -9.68073 29.5975 -1515.84 ENERGY: 1556 3068.2383 4115.0802 5753.5125 13.9773 -107402.8711 5711.4752 0.0000 0.0000 0.0000 -88740.5876 0.0000 -88740.5876 -88740.5876 0.0000 -1671.2754 -1616.1030 389376.0663 -1671.2754 -1616.1030 LINE MINIMIZER BRACKET: DX 0.00021403 1.93988e-06 DU -1.85094 0.00204724 DUDX -16668.4 -380.397 -232.491 PRESSURE: 1557 -1748.82 -38.1636 -17.7818 -38.1636 -1689.96 17.6709 -17.7818 17.6709 -1574.87 GPRESSURE: 1557 -1702.62 -50.5777 -21.252 -46.9439 -1629.87 6.74439 -9.69178 29.5655 -1515.83 ENERGY: 1557 3068.2086 4115.0720 5753.5142 13.9770 -107402.8093 5711.4480 0.0000 0.0000 0.0000 -88740.5896 0.0000 -88740.5896 -88740.5896 0.0000 -1671.2162 -1616.1029 389376.0663 -1671.2162 -1616.1029 LINE MINIMIZER REDUCING GRADIENT FROM 47652.4 TO 47.6524 PRESSURE: 1558 -1739.7 -36.3482 -15.1628 -36.3482 -1681.05 16.7837 -15.1628 16.7837 -1570.55 GPRESSURE: 1558 -1701.05 -48.8994 -20.3655 -44.4369 -1627.48 6.53561 -9.67151 29.9411 -1518.72 ENERGY: 1558 3064.1771 4113.2877 5753.2510 13.9727 -107407.7199 5712.8105 0.0000 0.0000 0.0000 -88750.2207 0.0000 -88750.2207 -88750.2207 0.0000 -1663.7692 -1615.7500 389376.0663 -1663.7692 -1615.7500 PRESSURE: 1559 -1734.07 -34.5159 -12.2715 -34.5159 -1675.86 15.9287 -12.2715 15.9287 -1569.87 GPRESSURE: 1559 -1699.19 -47.1972 -19.2127 -41.9092 -1624.97 6.3965 -9.39318 30.3892 -1521.63 ENERGY: 1559 3062.4172 4112.3763 5753.0290 13.9827 -107412.8032 5714.8143 0.0000 0.0000 0.0000 -88756.1837 0.0000 -88756.1837 -88756.1837 0.0000 -1659.9346 -1615.2670 389376.0663 -1659.9346 -1615.2670 PRESSURE: 1560 -1733.53 -30.8166 -6.64225 -30.8166 -1676.77 14.0294 -6.64225 14.0294 -1578.84 GPRESSURE: 1560 -1694.88 -43.7412 -17.0472 -36.797 -1619.74 6.07617 -8.99939 31.2386 -1526.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 3065.7282 4113.1731 5752.7079 14.0453 -107423.4426 5720.7673 0.0000 0.0000 0.0000 -88757.0208 0.0000 -88757.0208 -88757.0208 0.0000 -1663.0463 -1613.8652 389376.0663 -1663.0463 -1613.8652 PRESSURE: 1561 -1775.59 -23.5473 5.14262 -23.5473 -1721.92 9.64237 5.14262 9.64237 -1637.09 GPRESSURE: 1561 -1683.98 -36.9516 -12.0591 -26.7554 -1606.45 5.5626 -7.57817 33.0468 -1534.79 ENERGY: 1561 3100.0394 4125.2629 5752.5531 14.3429 -107445.8338 5740.6333 0.0000 0.0000 0.0000 -88713.0022 0.0000 -88713.0022 -88713.0022 0.0000 -1711.5335 -1608.4061 389376.0663 -1711.5335 -1608.4061 LINE MINIMIZER BRACKET: DX 0.000489375 0.000978749 DU -0.837047 44.0186 DUDX -16991.2 13867.2 76834.8 PRESSURE: 1562 -1732.09 -32.4421 -9.21508 -32.4421 -1674.62 14.858 -9.21508 14.858 -1573.21 GPRESSURE: 1562 -1696.98 -45.2637 -18.0805 -39.0487 -1622.21 6.1772 -9.24215 30.8158 -1524.74 ENERGY: 1562 3063.1271 4112.3869 5752.8306 14.0104 -107418.7146 5717.7952 0.0000 0.0000 0.0000 -88758.5644 0.0000 -88758.5644 -88758.5644 0.0000 -1659.9720 -1614.6451 389376.0663 -1659.9720 -1614.6451 LINE MINIMIZER BRACKET: DX 0.000271554 0.00021782 DU -2.38064 1.5436 DUDX -16991.2 97.5498 13867.2 PRESSURE: 1563 -1732.12 -32.6583 -9.54129 -32.6583 -1674.5 14.9559 -9.54129 14.9559 -1572.7 GPRESSURE: 1563 -1697.24 -45.4674 -18.217 -39.3425 -1622.46 6.18816 -9.27721 30.7602 -1524.46 ENERGY: 1563 3062.9298 4112.3375 5752.8482 14.0068 -107418.1214 5717.4611 0.0000 0.0000 0.0000 -88758.5380 0.0000 -88758.5380 -88758.5380 0.0000 -1659.7758 -1614.7209 389376.0663 -1659.7758 -1614.7209 LINE MINIMIZER BRACKET: DX 2.71554e-05 0.00021782 DU -0.0263536 1.5436 DUDX -1614.51 97.5498 13867.2 PRESSURE: 1564 -1732.1 -32.4681 -9.2485 -32.4681 -1674.61 14.8625 -9.2485 14.8625 -1573.17 GPRESSURE: 1564 -1697.01 -45.2883 -18.0951 -39.0821 -1622.24 6.17309 -9.24649 30.8052 -1524.72 ENERGY: 1564 3063.1061 4112.3815 5752.8324 14.0100 -107418.6617 5717.7614 0.0000 0.0000 0.0000 -88758.5703 0.0000 -88758.5703 -88758.5703 0.0000 -1659.9569 -1614.6592 389376.0663 -1659.9569 -1614.6592 LINE MINIMIZER BRACKET: DX 2.44399e-05 2.71554e-06 DU -0.0322431 0.00588946 DUDX -1614.51 -73.8256 97.5498 PRESSURE: 1565 -1732.1 -32.4644 -9.24502 -32.4644 -1674.61 14.861 -9.24502 14.861 -1573.17 GPRESSURE: 1565 -1697.01 -45.2846 -18.0934 -39.0774 -1622.24 6.17263 -9.24587 30.805 -1524.73 ENERGY: 1565 3063.1082 4112.3820 5752.8322 14.0100 -107418.6680 5717.7648 0.0000 0.0000 0.0000 -88758.5707 0.0000 -88758.5707 -88758.5707 0.0000 -1659.9593 -1614.6588 389376.0663 -1659.9593 -1614.6588 LINE MINIMIZER BRACKET: DX 2.71554e-07 2.44399e-06 DU -0.000436611 0.00632607 DUDX -73.8256 -56.6847 97.5498 PRESSURE: 1566 -1732.1 -32.4614 -9.24279 -32.4614 -1674.61 14.8604 -9.24279 14.8604 -1573.18 GPRESSURE: 1566 -1697.01 -45.2819 -18.0929 -39.0739 -1622.24 6.17285 -9.24621 30.8058 -1524.73 ENERGY: 1566 3063.1101 4112.3825 5752.8321 14.0101 -107418.6742 5717.7678 0.0000 0.0000 0.0000 -88758.5716 0.0000 -88758.5716 -88758.5716 0.0000 -1659.9621 -1614.6589 389376.0663 -1659.9621 -1614.6589 LINE MINIMIZER BRACKET: DX 2.44399e-07 2.19959e-06 DU -0.000929608 0.00725567 DUDX -56.6847 -41.2625 97.5498 LINE MINIMIZER REDUCING GRADIENT FROM 48813.2 TO 48.8132 PRESSURE: 1567 -1720.52 -30.4493 -7.72341 -30.4493 -1663.34 9.82295 -7.72341 9.82295 -1568.54 GPRESSURE: 1567 -1691.76 -43.1095 -19.4407 -36.0277 -1620.68 0.687732 -12.2013 25.2045 -1527.22 ENERGY: 1567 3060.0680 4110.0677 5752.4400 13.9524 -107431.8087 5721.1180 0.0000 0.0000 0.0000 -88774.1625 0.0000 -88774.1625 -88774.1625 0.0000 -1650.7993 -1613.2207 389376.0663 -1650.7993 -1613.2207 PRESSURE: 1568 -1723.96 -28.3071 -6.16871 -28.3071 -1666.99 4.6515 -6.16871 4.6515 -1577.72 GPRESSURE: 1568 -1685.97 -40.7647 -20.7586 -32.8526 -1618.4 -4.69863 -15.1337 19.6969 -1528.79 ENERGY: 1568 3066.5211 4111.2390 5752.2137 13.9451 -107445.4231 5727.1743 0.0000 0.0000 0.0000 -88774.3300 0.0000 -88774.3300 -88774.3300 0.0000 -1656.2215 -1611.0513 389376.0663 -1656.2215 -1611.0513 PRESSURE: 1569 -1774.96 -23.6664 -2.67597 -23.6664 -1718.48 -6.56376 -2.67597 -6.56376 -1637.18 GPRESSURE: 1569 -1671.83 -35.6613 -22.8472 -26.2281 -1610.91 -15.5783 -20.5509 8.57129 -1528.91 ENERGY: 1569 3108.1881 4124.1032 5752.2501 14.0792 -107473.5750 5747.6037 0.0000 0.0000 0.0000 -88727.3507 0.0000 -88727.3507 -88727.3507 0.0000 -1710.2057 -1603.8819 389376.0663 -1710.2057 -1603.8819 LINE MINIMIZER BRACKET: DX 0.000478039 0.000956079 DU -0.167425 46.9793 DUDX -16383.5 16209.3 82574.5 PRESSURE: 1570 -1720.45 -29.3421 -6.91308 -29.3421 -1663.36 7.20215 -6.91308 7.20215 -1571.49 GPRESSURE: 1570 -1688.92 -41.905 -20.105 -34.3957 -1619.63 -2.0712 -13.6825 22.3784 -1528.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 3062.1749 4110.2293 5752.3038 13.9425 -107438.7215 5723.8693 0.0000 0.0000 0.0000 -88776.2018 0.0000 -88776.2018 -88776.2018 0.0000 -1651.7684 -1612.2248 389376.0663 -1651.7684 -1612.2248 LINE MINIMIZER BRACKET: DX 0.000244075 0.000233964 DU -2.03921 1.87178 DUDX -16383.5 226.937 16209.3 PRESSURE: 1571 -1720.31 -29.4551 -6.97593 -29.4551 -1663.21 7.4592 -6.97593 7.4592 -1571.04 GPRESSURE: 1571 -1689.24 -42.0276 -20.0193 -34.5608 -1619.77 -1.80207 -13.5162 22.6536 -1528.05 ENERGY: 1571 3061.8528 4110.1722 5752.3155 13.9429 -107438.0443 5723.5622 0.0000 0.0000 0.0000 -88776.1987 0.0000 -88776.1987 -88776.1987 0.0000 -1651.5201 -1612.3528 389376.0663 -1651.5201 -1612.3528 LINE MINIMIZER BRACKET: DX 2.44075e-05 0.000233964 DU -0.00301414 1.87178 DUDX -1436.52 226.937 16209.3 PRESSURE: 1572 -1720.4 -29.3813 -6.92832 -29.3813 -1663.31 7.29025 -6.92832 7.29025 -1571.33 GPRESSURE: 1572 -1689.03 -41.9467 -20.0724 -34.452 -1619.68 -1.97956 -13.6233 22.4731 -1528.08 ENERGY: 1572 3062.0679 4110.2098 5752.3076 13.9426 -107438.4982 5723.7691 0.0000 0.0000 0.0000 -88776.2013 0.0000 -88776.2013 -88776.2013 0.0000 -1651.6800 -1612.2626 389376.0663 -1651.6800 -1612.2626 LINE MINIMIZER BRACKET: DX 7.90312e-06 0.000233964 DU -0.000454309 1.87178 DUDX -311.711 226.937 16209.3 PRESSURE: 1573 -1720.42 -29.3532 -6.92103 -29.3532 -1663.34 7.2442 -6.92103 7.2442 -1571.42 GPRESSURE: 1573 -1688.96 -41.917 -20.0941 -34.4132 -1619.65 -2.02784 -13.661 22.4231 -1528.1 ENERGY: 1573 3062.1319 4110.2214 5752.3053 13.9425 -107438.6282 5723.8292 0.0000 0.0000 0.0000 -88776.1978 0.0000 -88776.1978 -88776.1978 0.0000 -1651.7285 -1612.2358 389376.0663 -1651.7285 -1612.2358 LINE MINIMIZER BRACKET: DX 3.1529e-06 0.000233964 DU -0.00392691 1.87178 DUDX 12.2006 226.937 16209.3 PRESSURE: 1574 -1720.45 -29.3421 -6.91308 -29.3421 -1663.36 7.20215 -6.91308 7.20215 -1571.49 GPRESSURE: 1574 -1688.92 -41.905 -20.105 -34.3957 -1619.63 -2.07119 -13.6825 22.3784 -1528.12 ENERGY: 1574 3062.1749 4110.2293 5752.3038 13.9425 -107438.7215 5723.8693 0.0000 0.0000 0.0000 -88776.2018 0.0000 -88776.2018 -88776.2018 0.0000 -1651.7684 -1612.2248 389376.0663 -1651.7684 -1612.2248 LINE MINIMIZER REDUCING GRADIENT FROM 49979 TO 49.979 PRESSURE: 1575 -1720.85 -28.7832 -7.95538 -28.7832 -1664.22 5.22538 -7.95538 5.22538 -1578.27 GPRESSURE: 1575 -1688.04 -40.4267 -22.1684 -33.9504 -1621.75 -2.8472 -16.2645 20.3643 -1532.02 ENERGY: 1575 3063.1244 4109.8302 5751.9369 13.8205 -107458.8570 5727.8983 0.0000 0.0000 0.0000 -88792.2466 0.0000 -88792.2466 -88792.2466 0.0000 -1654.4460 -1613.9373 389376.0663 -1654.4460 -1613.9373 PRESSURE: 1576 -1736.31 -28.1754 -8.76408 -28.1754 -1680.06 2.87594 -8.76408 2.87594 -1599.22 GPRESSURE: 1576 -1686.18 -38.7882 -23.8479 -33.4129 -1622.59 -3.74551 -18.5017 18.2164 -1534.89 ENERGY: 1576 3072.8839 4112.8676 5751.7673 13.7846 -107479.3438 5734.7535 0.0000 0.0000 0.0000 -88793.2868 0.0000 -88793.2868 -88793.2868 0.0000 -1671.8654 -1614.5562 389376.0663 -1671.8654 -1614.5562 PRESSURE: 1577 -1812.41 -26.9594 -10.7083 -26.9594 -1757.31 -2.06655 -10.7083 -2.06655 -1683.08 GPRESSURE: 1577 -1679.36 -35.3467 -26.9673 -32.2716 -1620.9 -4.95969 -22.8513 14.4794 -1537 ENERGY: 1577 3119.2532 4129.2902 5752.0078 13.9640 -107521.4744 5757.1568 0.0000 0.0000 0.0000 -88749.8024 0.0000 -88749.8024 -88749.8024 0.0000 -1750.9307 -1612.4213 389376.0663 -1750.9307 -1612.4213 LINE MINIMIZER BRACKET: DX 0.000468263 0.000936527 DU -1.04024 43.4844 DUDX -18158.5 13894.8 79430.7 PRESSURE: 1578 -1727.82 -28.4364 -8.42803 -28.4364 -1671.39 3.90593 -8.42803 3.90593 -1588.43 GPRESSURE: 1578 -1687.12 -39.5003 -23.1622 -33.6473 -1622.39 -3.37509 -17.5618 19.127 -1533.75 ENERGY: 1578 3067.5926 4111.1364 5751.8164 13.7896 -107470.4619 5731.4487 0.0000 0.0000 0.0000 -88794.6781 0.0000 -88794.6781 -88794.6781 0.0000 -1662.5430 -1614.4195 389376.0663 -1662.5430 -1614.4195 LINE MINIMIZER BRACKET: DX 0.000266405 0.000201859 DU -2.43153 1.39129 DUDX -18158.5 37.2049 13894.8 LINE MINIMIZER REDUCING GRADIENT FROM 47360.4 TO 47.3604 PRESSURE: 1579 -1725.18 -30.118 -10.2032 -30.118 -1672.69 7.05541 -10.2032 7.05541 -1598.15 GPRESSURE: 1579 -1683.64 -39.3376 -22.8729 -35.2507 -1620.49 1.5836 -17.3935 22.8166 -1540.6 ENERGY: 1579 3068.9787 4112.0945 5751.4537 13.7146 -107491.3728 5735.7139 0.0000 0.0000 0.0000 -88809.4174 0.0000 -88809.4174 -88809.4174 0.0000 -1665.3410 -1614.9123 389376.0663 -1665.3410 -1614.9123 PRESSURE: 1580 -1737.18 -31.5906 -12.2055 -31.5906 -1688.23 10.1722 -12.2055 10.1722 -1621.45 GPRESSURE: 1580 -1679.65 -38.8879 -22.5948 -36.5875 -1617.64 6.69369 -17.2478 26.6332 -1546.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 3080.2515 4116.5316 5751.2889 13.7699 -107512.6879 5742.6804 0.0000 0.0000 0.0000 -88808.1656 0.0000 -88808.1656 -88808.1656 0.0000 -1682.2837 -1614.6471 389376.0663 -1682.2837 -1614.6471 LINE MINIMIZER BRACKET: DX 0.000478863 0.000478863 DU -14.7393 1.25181 DUDX -47360.4 -14079.5 19435.2 PRESSURE: 1581 -1728.55 -30.7764 -10.9788 -30.7764 -1677.52 8.41447 -10.9788 8.41447 -1606.41 GPRESSURE: 1581 -1682.11 -39.1979 -22.7155 -35.8578 -1619.42 3.7654 -17.2879 24.4549 -1543.34 ENERGY: 1581 3072.5239 4113.5404 5751.3603 13.7222 -107500.3769 5738.3196 0.0000 0.0000 0.0000 -88810.9106 0.0000 -88810.9106 -88810.9106 0.0000 -1670.8266 -1614.9580 389376.0663 -1670.8266 -1614.9580 LINE MINIMIZER BRACKET: DX 0.000201938 0.000276925 DU -1.49314 2.74495 DUDX -14079.5 17.4624 19435.2 LINE MINIMIZER REDUCING GRADIENT FROM 48078.5 TO 48.0785 PRESSURE: 1582 -1719.19 -33.3924 -12.2565 -33.3924 -1670.74 9.19407 -12.2565 9.19407 -1601.08 GPRESSURE: 1582 -1678.59 -40.8692 -22.6255 -38.2782 -1616.89 4.88968 -17.5639 24.9782 -1544.45 ENERGY: 1582 3070.4427 4113.0130 5751.1228 13.7083 -107508.5710 5739.7956 0.0000 0.0000 0.0000 -88820.4885 0.0000 -88820.4885 -88820.4885 0.0000 -1663.6686 -1613.3092 389376.0663 -1663.6686 -1613.3092 PRESSURE: 1583 -1713.38 -35.9597 -13.4559 -35.9597 -1667.55 10.0062 -13.4559 10.0062 -1599.13 GPRESSURE: 1583 -1674.79 -42.4482 -22.413 -40.6138 -1614.13 6.07002 -17.7269 25.5555 -1545.38 ENERGY: 1583 3070.3467 4113.2852 5750.9297 13.7302 -107516.8806 5741.9514 0.0000 0.0000 0.0000 -88826.6374 0.0000 -88826.6374 -88826.6374 0.0000 -1660.0201 -1611.4302 389376.0663 -1660.0201 -1611.4302 PRESSURE: 1584 -1712.69 -41.4216 -16.0624 -41.4216 -1672.04 11.6648 -16.0624 11.6648 -1605.24 GPRESSURE: 1584 -1666.65 -45.8531 -22.0525 -45.5323 -1607.91 8.52459 -18.1172 26.8308 -1546.52 ENERGY: 1584 3076.1111 4116.2335 5750.6755 13.8794 -107533.9377 5748.3253 0.0000 0.0000 0.0000 -88828.7129 0.0000 -88828.7129 -88828.7129 0.0000 -1663.3252 -1607.0274 389376.0663 -1663.3252 -1607.0274 PRESSURE: 1585 -1753.94 -52.5661 -21.8439 -52.5661 -1723.82 14.7417 -21.8439 14.7417 -1656.64 GPRESSURE: 1585 -1647.16 -52.5297 -21.2211 -55.2481 -1592 13.4627 -18.8747 29.4187 -1545.12 ENERGY: 1585 3111.7048 4131.7869 5750.6842 14.5878 -107569.0114 5769.5122 0.0000 0.0000 0.0000 -88790.7355 0.0000 -88790.7355 -88790.7355 0.0000 -1711.4640 -1594.7638 389376.0663 -1711.4640 -1594.7638 LINE MINIMIZER BRACKET: DX 0.000471838 0.000943677 DU -2.07548 37.9774 DUDX -18909.2 10408.9 70140.5 PRESSURE: 1586 -1711.35 -39.4554 -15.1639 -39.4554 -1668.81 11.1127 -15.1639 11.1127 -1601.6 GPRESSURE: 1586 -1669.67 -44.6254 -22.2181 -43.7671 -1610.21 7.67955 -18.0169 26.4058 -1546.25 ENERGY: 1586 3073.1786 4114.8315 5750.7449 13.8111 -107527.9106 5745.7695 0.0000 0.0000 0.0000 -88829.5750 0.0000 -88829.5750 -88829.5750 0.0000 -1660.5880 -1608.7067 389376.0663 -1660.5880 -1608.7067 LINE MINIMIZER BRACKET: DX 0.000306001 0.000165838 DU -2.93763 0.862145 DUDX -18909.2 76.7814 10408.9 PRESSURE: 1587 -1711.27 -39.0905 -15.0046 -39.0905 -1668.43 10.9969 -15.0046 10.9969 -1601.11 GPRESSURE: 1587 -1670.18 -44.3963 -22.25 -43.4383 -1610.63 7.5139 -18.0042 26.3135 -1546.19 ENERGY: 1587 3072.7450 4114.6161 5750.7601 13.8003 -107526.8017 5745.3354 0.0000 0.0000 0.0000 -88829.5447 0.0000 -88829.5447 -88829.5447 0.0000 -1660.2688 -1608.9998 389376.0663 -1660.2688 -1608.9998 LINE MINIMIZER BRACKET: DX 3.06001e-05 0.000165838 DU -0.030357 0.862145 DUDX -1825.54 76.7814 10408.9 PRESSURE: 1588 -1711.34 -39.4118 -15.1427 -39.4118 -1668.78 11.0997 -15.1427 11.0997 -1601.55 GPRESSURE: 1588 -1669.72 -44.596 -22.2157 -43.727 -1610.25 7.66159 -18.0101 26.395 -1546.24 ENERGY: 1588 3073.1338 4114.8093 5750.7464 13.8100 -107527.8033 5745.7256 0.0000 0.0000 0.0000 -88829.5782 0.0000 -88829.5782 -88829.5782 0.0000 -1660.5571 -1608.7399 389376.0663 -1660.5571 -1608.7399 LINE MINIMIZER BRACKET: DX 2.75401e-05 3.06001e-06 DU -0.0335706 0.0032136 DUDX -1825.54 -113.187 76.7814 PRESSURE: 1589 -1711.34 -39.4146 -15.1447 -39.4146 -1668.78 11.1018 -15.1447 11.1018 -1601.55 GPRESSURE: 1589 -1669.71 -44.5975 -22.2156 -43.7296 -1610.25 7.66405 -18.0106 26.3967 -1546.24 ENERGY: 1589 3073.1382 4114.8115 5750.7462 13.8101 -107527.8130 5745.7300 0.0000 0.0000 0.0000 -88829.5769 0.0000 -88829.5769 -88829.5769 0.0000 -1660.5591 -1608.7354 389376.0663 -1660.5591 -1608.7354 LINE MINIMIZER BRACKET: DX 2.75401e-05 3.06001e-07 DU -0.0335706 0.00131853 DUDX -1825.54 -113.187 -94.2186 PRESSURE: 1590 -1711.34 -39.4118 -15.1427 -39.4118 -1668.78 11.0997 -15.1427 11.0997 -1601.55 GPRESSURE: 1590 -1669.72 -44.596 -22.2157 -43.7271 -1610.25 7.66159 -18.0101 26.395 -1546.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 3073.1338 4114.8093 5750.7464 13.8100 -107527.8033 5745.7256 0.0000 0.0000 0.0000 -88829.5783 0.0000 -88829.5783 -88829.5783 0.0000 -1660.5571 -1608.7399 389376.0663 -1660.5571 -1608.7399 LINE MINIMIZER REDUCING GRADIENT FROM 51257.4 TO 51.2574 PRESSURE: 1591 -1697.53 -43.8204 -17.6128 -43.8204 -1653.87 9.52242 -17.6128 9.52242 -1581.76 GPRESSURE: 1591 -1667.13 -48.4321 -24.1976 -49.2297 -1607.09 7.06608 -21.152 23.5232 -1541.07 ENERGY: 1591 3068.4962 4113.5023 5750.2321 13.8473 -107541.2999 5750.1568 0.0000 0.0000 0.0000 -88845.0651 0.0000 -88845.0651 -88845.0651 0.0000 -1644.3844 -1605.0986 389376.0663 -1644.3844 -1605.0986 PRESSURE: 1592 -1699.02 -48.0227 -20.1494 -48.0227 -1654.25 8.18736 -20.1494 8.18736 -1575.93 GPRESSURE: 1592 -1663.65 -51.9359 -26.1465 -54.4153 -1603 6.7691 -24.2952 20.9826 -1534.9 ENERGY: 1592 3073.3035 4115.6642 5749.8709 13.9746 -107555.2429 5757.5377 0.0000 0.0000 0.0000 -88844.8922 0.0000 -88844.8922 -88844.8922 0.0000 -1643.0643 -1600.5203 389376.0663 -1643.0643 -1600.5203 LINE MINIMIZER BRACKET: DX 0.000454839 0.000454839 DU -15.4869 0.172993 DUDX -51257.4 -16852.4 17736 PRESSURE: 1593 -1696.31 -45.8756 -18.8856 -45.8756 -1652.09 8.83226 -18.8856 8.83226 -1577.06 GPRESSURE: 1593 -1665.51 -50.1576 -25.1981 -51.7774 -1605.16 6.87596 -22.7342 22.2302 -1538.09 ENERGY: 1593 3069.6651 4114.1256 5750.0364 13.8983 -107547.9976 5753.3940 0.0000 0.0000 0.0000 -88846.8782 0.0000 -88846.8782 -88846.8782 0.0000 -1641.8217 -1602.9204 389376.0663 -1641.8217 -1602.9204 LINE MINIMIZER BRACKET: DX 0.0002224 0.000232439 DU -1.81301 1.98601 DUDX -16852.4 25.4161 17736 LINE MINIMIZER REDUCING GRADIENT FROM 49257.2 TO 49.2572 PRESSURE: 1594 -1687.48 -45.1872 -19.6632 -45.1872 -1642.64 9.82023 -19.6632 9.82023 -1567.44 GPRESSURE: 1594 -1664.33 -50.1899 -26.1801 -52.581 -1605.04 8.62658 -24.0897 22.2228 -1536.34 ENERGY: 1594 3066.4206 4112.8144 5749.6978 13.8414 -107554.8326 5755.6039 0.0000 0.0000 0.0000 -88856.4545 0.0000 -88856.4545 -88856.4545 0.0000 -1632.5177 -1601.9051 389376.0663 -1632.5177 -1601.9051 PRESSURE: 1595 -1682.11 -44.5513 -20.45 -44.5513 -1636.68 10.7485 -20.45 10.7485 -1561.21 GPRESSURE: 1595 -1662.73 -50.2703 -27.1515 -53.4385 -1604.48 10.3308 -25.4591 22.181 -1534.36 ENERGY: 1595 3065.3380 4112.3610 5749.3944 13.7969 -107561.6694 5758.5186 0.0000 0.0000 0.0000 -88862.2606 0.0000 -88862.2606 -88862.2606 0.0000 -1626.6672 -1600.5213 389376.0663 -1626.6672 -1600.5213 PRESSURE: 1596 -1682.48 -43.2165 -21.8764 -43.2165 -1635.71 12.5422 -21.8764 12.5422 -1558.74 GPRESSURE: 1596 -1658.92 -50.3877 -28.8921 -55.0905 -1602.53 13.7118 -28.058 22.0952 -1529.47 ENERGY: 1596 3069.6653 4114.0268 5748.8945 13.7444 -107575.6783 5766.4873 0.0000 0.0000 0.0000 -88862.8599 0.0000 -88862.8599 -88862.8599 0.0000 -1625.6428 -1596.9733 389376.0663 -1625.6428 -1596.9733 PRESSURE: 1597 -1727.21 -40.397 -24.4614 -40.397 -1677.33 15.8135 -24.4614 15.8135 -1594.28 GPRESSURE: 1597 -1648.57 -50.5811 -31.8217 -58.3359 -1594.92 20.2733 -32.8753 21.84 -1516.46 ENERGY: 1597 3104.5673 4127.6455 5748.3335 13.7866 -107605.1239 5791.1822 0.0000 0.0000 0.0000 -88819.6088 0.0000 -88819.6088 -88819.6088 0.0000 -1666.2728 -1586.6521 389376.0663 -1666.2728 -1586.6521 LINE MINIMIZER BRACKET: DX 0.000460745 0.000921489 DU -0.59925 43.2511 DUDX -17407.5 14621.5 79862.4 PRESSURE: 1598 -1680.6 -43.8386 -21.2162 -43.8386 -1634.37 11.7586 -21.2162 11.7586 -1558.26 GPRESSURE: 1598 -1660.89 -50.3437 -28.0981 -54.3423 -1603.6 12.196 -26.862 22.166 -1531.9 ENERGY: 1598 3066.6018 4112.8361 5749.1062 13.7624 -107569.2527 5762.4720 0.0000 0.0000 0.0000 -88864.4742 0.0000 -88864.4742 -88864.4742 0.0000 -1624.4091 -1598.7971 389376.0663 -1624.4091 -1598.7971 LINE MINIMIZER BRACKET: DX 0.000249191 0.000211554 DU -2.2136 1.61435 DUDX -17407.5 -119.586 14621.5 PRESSURE: 1599 -1680.69 -43.7618 -21.2754 -43.7618 -1634.38 11.8201 -21.2754 11.8201 -1558.21 GPRESSURE: 1599 -1660.74 -50.3335 -28.1697 -54.4033 -1603.52 12.331 -26.9753 22.1418 -1531.7 ENERGY: 1599 3066.8258 4112.9226 5749.0837 13.7602 -107569.9198 5762.8462 0.0000 0.0000 0.0000 -88864.4814 0.0000 -88864.4814 -88864.4814 0.0000 -1624.4262 -1598.6531 389376.0663 -1624.4262 -1598.6531 LINE MINIMIZER BRACKET: DX 2.11554e-05 0.000190399 DU -0.00716602 1.62151 DUDX -119.586 1352.19 14621.5 PRESSURE: 1600 -1680.64 -43.7923 -21.2556 -43.7923 -1634.36 11.8016 -21.2556 11.8016 -1558.2 GPRESSURE: 1600 -1660.8 -50.3382 -28.1467 -54.3782 -1603.54 12.2838 -26.9344 22.1576 -1531.75 TIMING: 1600 CPU: 264.531, 0.157276/step Wall: 264.531, 0.157276/step, 0.104851 hours remaining, 2581.812500 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: 1600 3066.7340 4112.8872 5749.0926 13.7610 -107569.6398 5762.6958 0.0000 0.0000 0.0000 -88864.4691 0.0000 -88864.4691 -88864.4691 0.0000 -1624.4028 -1598.6974 389376.0663 -1624.4028 -1598.6974 LINE MINIMIZER BRACKET: DX 8.45873e-06 0.000190399 DU -0.0122729 1.62151 DUDX 763.672 1352.19 14621.5 PRESSURE: 1601 -1680.69 -43.7618 -21.2754 -43.7618 -1634.38 11.8201 -21.2754 11.8201 -1558.21 GPRESSURE: 1601 -1660.74 -50.3335 -28.1697 -54.4033 -1603.52 12.331 -26.9753 22.1418 -1531.7 ENERGY: 1601 3066.8258 4112.9226 5749.0837 13.7602 -107569.9198 5762.8462 0.0000 0.0000 0.0000 -88864.4814 0.0000 -88864.4814 -88864.4814 0.0000 -1624.4262 -1598.6531 389376.0663 -1624.4262 -1598.6531 LINE MINIMIZER REDUCING GRADIENT FROM 46719.1 TO 46.7191 PRESSURE: 1602 -1665.48 -42.0983 -22.9499 -42.0983 -1627.53 18.067 -22.9499 18.067 -1556.02 GPRESSURE: 1602 -1648.33 -49.7971 -27.1284 -54.3217 -1601.45 18.5674 -26.7329 25.2849 -1532.51 ENERGY: 1602 3065.6781 4112.0481 5748.3582 13.5040 -107586.5553 5768.3466 0.0000 0.0000 0.0000 -88878.6202 0.0000 -88878.6202 -88878.6202 0.0000 -1616.3436 -1594.0980 389376.0663 -1616.3436 -1594.0980 PRESSURE: 1603 -1664.71 -40.4155 -24.5583 -40.4155 -1634.89 24.1037 -24.5583 24.1037 -1567.13 GPRESSURE: 1603 -1635.37 -49.1621 -25.8057 -54.1088 -1598.19 24.7015 -26.2824 28.3371 -1532.61 ENERGY: 1603 3073.2839 4114.8123 5747.7921 13.3214 -107603.6766 5776.5867 0.0000 0.0000 0.0000 -88877.8803 0.0000 -88877.8803 -88877.8803 0.0000 -1622.2428 -1588.7197 389376.0663 -1622.2428 -1588.7197 LINE MINIMIZER BRACKET: DX 0.000463624 0.000463624 DU -14.1387 0.739833 DUDX -46719.1 -14483.9 17940.6 PRESSURE: 1604 -1663.28 -41.2836 -23.6955 -41.2836 -1629.07 20.7325 -23.6955 20.7325 -1559.39 GPRESSURE: 1604 -1642.5 -49.4632 -26.5789 -54.1853 -1600.12 21.2681 -26.569 26.5937 -1532.66 ENERGY: 1604 3068.0187 4112.8426 5748.0832 13.4125 -107594.1831 5771.7157 0.0000 0.0000 0.0000 -88880.1104 0.0000 -88880.1104 -88880.1104 0.0000 -1617.2486 -1591.7569 389376.0663 -1617.2486 -1591.7569 LINE MINIMIZER BRACKET: DX 0.000208807 0.000254817 DU -1.49027 2.2301 DUDX -14483.9 87.4201 17940.6 PRESSURE: 1605 -1663.41 -41.3667 -23.6417 -41.3667 -1628.83 20.4478 -23.6417 20.4478 -1558.93 GPRESSURE: 1605 -1643.13 -49.4989 -26.6594 -54.2003 -1600.3 20.9785 -26.6075 26.443 -1532.65 ENERGY: 1605 3067.7047 4112.7299 5748.1092 13.4210 -107593.4420 5771.3536 0.0000 0.0000 0.0000 -88880.1235 0.0000 -88880.1235 -88880.1235 0.0000 -1617.0565 -1592.0249 389376.0663 -1617.0565 -1592.0249 LINE MINIMIZER BRACKET: DX 0.000187926 2.08807e-05 DU -1.5033 0.0130351 DUDX -14483.9 -1371.5 87.4201 PRESSURE: 1606 -1663.38 -41.3388 -23.6607 -41.3388 -1628.91 20.547 -23.6607 20.547 -1559.09 GPRESSURE: 1606 -1642.93 -49.4874 -26.6321 -54.1959 -1600.24 21.0789 -26.5954 26.4958 -1532.65 ENERGY: 1606 3067.8106 4112.7678 5748.1002 13.4181 -107593.7034 5771.4774 0.0000 0.0000 0.0000 -88880.1293 0.0000 -88880.1293 -88880.1293 0.0000 -1617.1261 -1591.9398 389376.0663 -1617.1261 -1591.9398 LINE MINIMIZER BRACKET: DX 7.17465e-06 1.3706e-05 DU -0.00579475 0.0188298 DUDX -1371.5 -870.302 87.4201 PRESSURE: 1607 -1663.37 -41.3306 -23.6633 -41.3306 -1628.94 20.5884 -23.6633 20.5884 -1559.15 GPRESSURE: 1607 -1642.85 -49.485 -26.618 -54.1963 -1600.22 21.1212 -26.5859 26.5199 -1532.65 ENERGY: 1607 3067.8504 4112.7820 5748.0969 13.4170 -107593.8006 5771.5234 0.0000 0.0000 0.0000 -88880.1309 0.0000 -88880.1309 -88880.1309 0.0000 -1617.1531 -1591.9080 389376.0663 -1617.1531 -1591.9080 LINE MINIMIZER BRACKET: DX 2.65768e-06 1.10483e-05 DU -0.00160555 0.0204354 DUDX -870.302 -684.631 87.4201 PRESSURE: 1608 -1663.36 -41.3249 -23.6702 -41.3249 -1628.96 20.6129 -23.6702 20.6129 -1559.18 GPRESSURE: 1608 -1642.81 -49.4834 -26.6157 -54.1956 -1600.2 21.1462 -26.5861 26.5347 -1532.65 ENERGY: 1608 3067.8728 4112.7901 5748.0950 13.4164 -107593.8524 5771.5493 0.0000 0.0000 0.0000 -88880.1287 0.0000 -88880.1287 -88880.1287 0.0000 -1617.1657 -1591.8877 389376.0663 -1617.1657 -1591.8877 LINE MINIMIZER BRACKET: DX 2.65768e-06 1.49236e-06 DU -0.00160555 0.00213151 DUDX -870.302 -684.631 -580.344 PRESSURE: 1609 -1663.37 -41.3306 -23.6633 -41.3306 -1628.94 20.5884 -23.6633 20.5884 -1559.15 GPRESSURE: 1609 -1642.85 -49.485 -26.6181 -54.1963 -1600.22 21.1212 -26.5859 26.5199 -1532.65 ENERGY: 1609 3067.8504 4112.7820 5748.0969 13.4170 -107593.8006 5771.5234 0.0000 0.0000 0.0000 -88880.1309 0.0000 -88880.1309 -88880.1309 0.0000 -1617.1531 -1591.9081 389376.0663 -1617.1531 -1591.9081 LINE MINIMIZER REDUCING GRADIENT FROM 47985.2 TO 47.9852 PRESSURE: 1610 -1659.69 -42.2406 -24.8131 -42.2406 -1628.03 22.929 -24.8131 22.929 -1557.53 GPRESSURE: 1610 -1639.08 -49.3231 -25.4336 -54.023 -1599.26 22.8983 -26.2788 27.386 -1532.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 3067.1535 4112.0884 5747.6852 13.2703 -107603.4114 5773.6907 0.0000 0.0000 0.0000 -88889.5233 0.0000 -88889.5233 -88889.5233 0.0000 -1615.0806 -1590.3580 389376.0663 -1615.0806 -1590.3580 PRESSURE: 1611 -1659.41 -43.2017 -25.9501 -43.2017 -1630.42 25.2873 -25.9501 25.2873 -1559.08 GPRESSURE: 1611 -1635.01 -49.1771 -24.1793 -53.8607 -1597.82 24.7088 -25.9213 28.2969 -1532.51 ENERGY: 1611 3068.5459 4112.2772 5747.3172 13.1572 -107612.9833 5776.5222 0.0000 0.0000 0.0000 -88895.1636 0.0000 -88895.1636 -88895.1636 0.0000 -1616.3036 -1588.4451 389376.0663 -1616.3036 -1588.4451 PRESSURE: 1612 -1669.01 -45.165 -28.4088 -45.165 -1646.22 29.9412 -28.4088 29.9412 -1571.83 GPRESSURE: 1612 -1625.91 -48.7874 -21.69 -53.4522 -1594.57 28.3262 -25.2599 30.1097 -1531.29 ENERGY: 1612 3077.5983 4115.3043 5746.7179 13.0340 -107632.4102 5784.2016 0.0000 0.0000 0.0000 -88895.5541 0.0000 -88895.5541 -88895.5541 0.0000 -1629.0195 -1583.9250 389376.0663 -1629.0195 -1583.9250 PRESSURE: 1613 -1730.18 -49.3396 -33.2613 -49.3396 -1719.99 38.848 -33.2613 38.848 -1635.69 GPRESSURE: 1613 -1605.38 -47.8125 -15.9128 -52.4102 -1584.56 35.2929 -23.2874 33.5233 -1525.41 ENERGY: 1613 3120.9819 4131.9720 5746.1047 13.2143 -107672.2451 5807.8154 0.0000 0.0000 0.0000 -88852.1569 0.0000 -88852.1569 -88852.1569 0.0000 -1695.2902 -1571.7804 389376.0663 -1695.2902 -1571.7804 LINE MINIMIZER BRACKET: DX 0.000463932 0.000927864 DU -0.390496 43.3973 DUDX -16732.6 14711 78717.9 PRESSURE: 1614 -1662.71 -44.2181 -27.2246 -44.2181 -1637.03 27.7712 -27.2246 27.7712 -1564.18 GPRESSURE: 1614 -1630.3 -48.9699 -22.8742 -53.6504 -1596.28 26.6408 -25.5767 29.2737 -1531.97 ENERGY: 1614 3072.2746 4113.4322 5746.9781 13.0750 -107623.1807 5780.2325 0.0000 0.0000 0.0000 -88897.1883 0.0000 -88897.1883 -88897.1883 0.0000 -1621.3051 -1586.1841 389376.0663 -1621.3051 -1586.1841 LINE MINIMIZER BRACKET: DX 0.00024452 0.000219412 DU -2.02468 1.63418 DUDX -16732.6 -191.054 14711 PRESSURE: 1615 -1663.2 -44.3091 -27.3432 -44.3091 -1637.84 27.9935 -27.3432 27.9935 -1564.81 GPRESSURE: 1615 -1629.87 -48.9499 -22.7586 -53.6284 -1596.16 26.8145 -25.5447 29.3624 -1531.91 ENERGY: 1615 3072.7227 4113.5838 5746.9502 13.0695 -107624.1086 5780.6021 0.0000 0.0000 0.0000 -88897.1803 0.0000 -88897.1803 -88897.1803 0.0000 -1621.9475 -1585.9764 389376.0663 -1621.9475 -1585.9764 LINE MINIMIZER BRACKET: DX 0.00024452 2.19412e-05 DU -2.02468 0.0080034 DUDX -16732.6 -191.054 1296.84 PRESSURE: 1616 -1662.8 -44.2331 -27.246 -44.2331 -1637.15 27.8179 -27.246 27.8179 -1564.28 GPRESSURE: 1616 -1630.23 -48.9654 -22.8557 -53.6457 -1596.25 26.6793 -25.5721 29.2968 -1531.96 ENERGY: 1616 3072.3503 4113.4577 5746.9733 13.0740 -107623.3379 5780.2956 0.0000 0.0000 0.0000 -88897.1870 0.0000 -88897.1870 -88897.1870 0.0000 -1621.4112 -1586.1464 389376.0663 -1621.4112 -1586.1464 LINE MINIMIZER BRACKET: DX 0.00024452 3.77097e-06 DU -2.02468 0.00125556 DUDX -16732.6 -191.054 64.5168 PRESSURE: 1617 -1662.72 -44.22 -27.2278 -44.22 -1637.05 27.7774 -27.2278 27.7774 -1564.2 GPRESSURE: 1617 -1630.28 -48.9681 -22.8702 -53.6487 -1596.28 26.6453 -25.575 29.2754 -1531.97 ENERGY: 1617 3072.2884 4113.4368 5746.9772 13.0748 -107623.2092 5780.2440 0.0000 0.0000 0.0000 -88897.1880 0.0000 -88897.1880 -88897.1880 0.0000 -1621.3242 -1586.1772 389376.0663 -1621.3242 -1586.1772 LINE MINIMIZER BRACKET: DX 0.00024452 6.87451e-07 DU -2.02468 0.000317654 DUDX -16732.6 -191.054 -144.426 PRESSURE: 1618 -1662.71 -44.2181 -27.2246 -44.2181 -1637.03 27.7712 -27.2246 27.7712 -1564.18 GPRESSURE: 1618 -1630.3 -48.9699 -22.8742 -53.6504 -1596.28 26.6408 -25.5767 29.2737 -1531.97 ENERGY: 1618 3072.2746 4113.4322 5746.9781 13.0750 -107623.1807 5780.2325 0.0000 0.0000 0.0000 -88897.1883 0.0000 -88897.1883 -88897.1883 0.0000 -1621.3051 -1586.1841 389376.0663 -1621.3051 -1586.1841 LINE MINIMIZER REDUCING GRADIENT FROM 47000.7 TO 47.0007 PRESSURE: 1619 -1673.8 -46.7472 -28.9762 -46.7472 -1640.6 27.7588 -28.9762 27.7588 -1562.03 GPRESSURE: 1619 -1636.19 -45.9534 -22.8142 -51.6934 -1595.08 27.3629 -28.2018 28.3816 -1530.1 ENERGY: 1619 3073.1607 4112.6111 5746.2348 13.0149 -107642.2883 5785.4813 0.0000 0.0000 0.0000 -88911.7854 0.0000 -88911.7854 -88911.7854 0.0000 -1625.4778 -1587.1236 389376.0663 -1625.4778 -1587.1236 PRESSURE: 1620 -1698.7 -49.3358 -30.7314 -49.3358 -1658.02 27.4591 -30.7314 27.4591 -1572.56 GPRESSURE: 1620 -1641.18 -42.7883 -22.5706 -49.6194 -1592.92 27.8535 -30.706 27.2531 -1527.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 3082.6005 4114.9429 5745.6752 13.0864 -107661.6270 5793.3953 0.0000 0.0000 0.0000 -88911.9266 0.0000 -88911.9266 -88911.9266 0.0000 -1643.0912 -1587.0518 389376.0663 -1643.0912 -1587.0518 PRESSURE: 1621 -1789.93 -55.1997 -33.9006 -55.1997 -1734.23 26.6673 -33.9006 26.6673 -1632.29 GPRESSURE: 1621 -1648.61 -36.5377 -21.166 -45.6337 -1585.43 28.7006 -34.97 24.9299 -1517.93 ENERGY: 1621 3127.5613 4129.0244 5745.1352 13.6209 -107701.2683 5817.4269 0.0000 0.0000 0.0000 -88868.4996 0.0000 -88868.4996 -88868.4996 0.0000 -1718.8175 -1583.9904 389376.0663 -1718.8175 -1583.9904 LINE MINIMIZER BRACKET: DX 0.000463291 0.000926583 DU -0.141128 43.427 DUDX -16093.4 15056.9 78672 PRESSURE: 1622 -1684.86 -48.0863 -29.8777 -48.0863 -1647.75 27.6746 -29.8777 27.6746 -1565.81 GPRESSURE: 1622 -1638.93 -44.3862 -22.7187 -50.6813 -1594.11 27.6743 -29.5014 27.8713 -1528.69 ENERGY: 1622 3076.9011 4113.4069 5745.9260 13.0350 -107652.1454 5789.1807 0.0000 0.0000 0.0000 -88913.6956 0.0000 -88913.6956 -88913.6956 0.0000 -1632.8055 -1587.2408 389376.0663 -1632.8055 -1587.2408 LINE MINIMIZER BRACKET: DX 0.000236239 0.000227052 DU -1.91014 1.76902 DUDX -16093.4 -249.218 15056.9 PRESSURE: 1623 -1686.08 -48.222 -29.9525 -48.222 -1648.62 27.6766 -29.9525 27.6766 -1566.34 GPRESSURE: 1623 -1639.15 -44.2394 -22.696 -50.587 -1593.99 27.7148 -29.6127 27.8332 -1528.53 ENERGY: 1623 3077.3781 4113.5265 5745.8989 13.0387 -107653.0829 5789.5730 0.0000 0.0000 0.0000 -88913.6676 0.0000 -88913.6676 -88913.6676 0.0000 -1633.6808 -1587.2249 389376.0663 -1633.6808 -1587.2249 LINE MINIMIZER BRACKET: DX 0.000236239 2.27052e-05 DU -1.91014 0.0279629 DUDX -16093.4 -249.218 1277.59 PRESSURE: 1624 -1684.98 -48.1078 -29.8839 -48.1078 -1647.83 27.6715 -29.8839 27.6715 -1565.86 GPRESSURE: 1624 -1638.95 -44.3789 -22.7151 -50.6801 -1594.09 27.6747 -29.5104 27.8644 -1528.68 ENERGY: 1624 3076.9479 4113.4186 5745.9233 13.0353 -107652.2400 5789.2197 0.0000 0.0000 0.0000 -88913.6953 0.0000 -88913.6953 -88913.6953 0.0000 -1632.8925 -1587.2400 389376.0663 -1632.8925 -1587.2400 LINE MINIMIZER BRACKET: DX 0.000236239 2.27052e-06 DU -1.91014 0.000317878 DUDX -16093.4 -249.218 -96.6661 PRESSURE: 1625 -1684.86 -48.0863 -29.8777 -48.0863 -1647.75 27.6746 -29.8777 27.6746 -1565.81 GPRESSURE: 1625 -1638.93 -44.3862 -22.7187 -50.6813 -1594.11 27.6743 -29.5014 27.8713 -1528.69 ENERGY: 1625 3076.9011 4113.4069 5745.9260 13.0350 -107652.1454 5789.1807 0.0000 0.0000 0.0000 -88913.6956 0.0000 -88913.6956 -88913.6956 0.0000 -1632.8055 -1587.2408 389376.0663 -1632.8055 -1587.2408 LINE MINIMIZER REDUCING GRADIENT FROM 48748.1 TO 48.7481 PRESSURE: 1626 -1686.75 -48.9356 -28.5684 -48.9356 -1645.06 27.1295 -28.5684 27.1295 -1567.14 GPRESSURE: 1626 -1640.07 -40.1351 -23.3786 -48.1647 -1592.64 29.0584 -32.5968 26.7865 -1531.19 ENERGY: 1626 3075.5741 4111.5913 5745.2652 13.1403 -107669.0168 5795.0817 0.0000 0.0000 0.0000 -88928.3642 0.0000 -88928.3642 -88928.3642 0.0000 -1632.9807 -1587.9685 389376.0663 -1632.9807 -1587.9685 PRESSURE: 1627 -1703.08 -50.2513 -27.4744 -50.2513 -1656.83 26.5474 -27.4744 26.5474 -1581.6 GPRESSURE: 1627 -1640.4 -36.0238 -23.9815 -45.8338 -1590.15 30.3598 -35.6879 25.6363 -1532.41 ENERGY: 1627 3082.8348 4112.9646 5744.7800 13.3334 -107686.2480 5803.7819 0.0000 0.0000 0.0000 -88928.5531 0.0000 -88928.5531 -88928.5531 0.0000 -1647.1700 -1587.6517 389376.0663 -1647.1700 -1587.6517 PRESSURE: 1628 -1778.82 -53.6244 -25.5178 -53.6244 -1723.72 25.5557 -25.5178 25.5557 -1650.37 GPRESSURE: 1628 -1638.53 -27.5629 -24.5775 -41.0989 -1581.84 32.9783 -41.4535 23.3519 -1531.16 ENERGY: 1628 3123.7765 4125.2121 5744.3434 13.9800 -107721.9315 5829.7990 0.0000 0.0000 0.0000 -88884.8206 0.0000 -88884.8206 -88884.8206 0.0000 -1717.6397 -1583.8425 389376.0663 -1717.6397 -1583.8425 LINE MINIMIZER BRACKET: DX 0.000452327 0.000904654 DU -0.188935 43.7325 DUDX -16784.2 15534.1 81865.6 PRESSURE: 1629 -1693.38 -49.5845 -28.0215 -49.5845 -1649.27 26.856 -28.0215 26.856 -1572.83 GPRESSURE: 1629 -1640.39 -38.0431 -23.7375 -46.98 -1591.48 29.7574 -34.22 26.2254 -1531.9 ENERGY: 1629 3078.2189 4111.8987 5744.9942 13.2285 -107677.7972 5799.1929 0.0000 0.0000 0.0000 -88930.2640 0.0000 -88930.2640 -88930.2640 0.0000 -1638.4962 -1587.9219 389376.0663 -1638.4962 -1587.9219 LINE MINIMIZER BRACKET: DX 0.000232085 0.000220241 DU -1.89985 1.71092 DUDX -16784.2 -254.151 15534.1 PRESSURE: 1630 -1694.19 -49.6589 -27.9574 -49.6589 -1649.84 26.8048 -27.9574 26.8048 -1573.55 GPRESSURE: 1630 -1640.39 -37.8519 -23.7563 -46.8748 -1591.33 29.797 -34.3616 26.1468 -1531.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 3078.5879 4111.9714 5744.9709 13.2380 -107678.6188 5799.6215 0.0000 0.0000 0.0000 -88930.2290 0.0000 -88930.2290 -88930.2290 0.0000 -1639.1949 -1587.8870 389376.0663 -1639.1949 -1587.8870 LINE MINIMIZER BRACKET: DX 0.000232085 2.20241e-05 DU -1.89985 0.0350336 DUDX -16784.2 -254.151 1320.05 PRESSURE: 1631 -1693.47 -49.5925 -28.011 -49.5925 -1649.33 26.8503 -28.011 26.8503 -1572.9 GPRESSURE: 1631 -1640.4 -38.0246 -23.736 -46.9701 -1591.47 29.7611 -34.2304 26.2169 -1531.9 ENERGY: 1631 3078.2549 4111.9057 5744.9918 13.2294 -107677.8814 5799.2354 0.0000 0.0000 0.0000 -88930.2641 0.0000 -88930.2641 -88930.2641 0.0000 -1638.5666 -1587.9206 389376.0663 -1638.5666 -1587.9206 LINE MINIMIZER BRACKET: DX 2.20241e-06 1.98217e-05 DU -0.000102165 0.0351357 DUDX -254.151 -96.7682 1320.05 LINE MINIMIZER REDUCING GRADIENT FROM 47552 TO 47.552 PRESSURE: 1632 -1677.04 -47.8398 -23.4868 -47.8398 -1640.61 29.2229 -23.4868 29.2229 -1575.51 GPRESSURE: 1632 -1629.08 -36.0239 -21.5843 -45.3729 -1590.77 31.2596 -33.3054 25.6309 -1537.12 ENERGY: 1632 3075.0199 4109.9151 5744.4093 13.3497 -107692.3546 5805.0065 0.0000 0.0000 0.0000 -88944.6540 0.0000 -88944.6540 -88944.6540 0.0000 -1631.0496 -1585.6561 389376.0663 -1631.0496 -1585.6561 PRESSURE: 1633 -1674.83 -46.0553 -19.0433 -46.0553 -1646.31 31.5756 -19.0433 31.5756 -1591.38 GPRESSURE: 1633 -1617.01 -33.7563 -19.2344 -43.5487 -1589.14 32.7177 -32.2153 24.9967 -1541.38 ENERGY: 1633 3080.2519 4111.1797 5743.9814 13.5213 -107707.3939 5813.5248 0.0000 0.0000 0.0000 -88944.9348 0.0000 -88944.9348 -88944.9348 0.0000 -1637.5061 -1582.5083 389376.0663 -1637.5061 -1582.5083 PRESSURE: 1634 -1711.52 -42.7705 -10.7385 -42.7705 -1699.58 36.4742 -10.7385 36.4742 -1661.41 GPRESSURE: 1634 -1589.18 -28.7806 -14.2689 -39.5563 -1581.51 35.6779 -29.8048 23.7984 -1545.32 ENERGY: 1634 3116.5864 4123.4374 5743.5917 14.0160 -107737.7542 5839.0089 0.0000 0.0000 0.0000 -88901.1138 0.0000 -88901.1138 -88901.1138 0.0000 -1690.8362 -1572.0013 389376.0663 -1690.8362 -1572.0013 LINE MINIMIZER BRACKET: DX 0.000454586 0.000909171 DU -0.280797 43.821 DUDX -16027.2 15752.8 80694.4 PRESSURE: 1635 -1674.08 -46.7901 -21.0941 -46.7901 -1641.77 30.4109 -21.0941 30.4109 -1582.12 GPRESSURE: 1635 -1622.88 -34.7558 -20.3134 -44.3297 -1590.04 31.9908 -32.6853 25.2704 -1539.49 ENERGY: 1635 3076.6728 4110.1656 5744.1680 13.4324 -107700.0881 5809.0804 0.0000 0.0000 0.0000 -88946.5689 0.0000 -88946.5689 -88946.5689 0.0000 -1632.6574 -1584.1364 389376.0663 -1632.6574 -1584.1364 LINE MINIMIZER BRACKET: DX 0.000235869 0.000218717 DU -1.91492 1.63412 DUDX -16027.2 422.12 15752.8 PRESSURE: 1636 -1674.19 -46.8869 -21.3418 -46.8869 -1641.46 30.3126 -21.3418 30.3126 -1581.27 GPRESSURE: 1636 -1623.49 -34.8748 -20.452 -44.4272 -1590.1 31.9384 -32.7585 25.3272 -1539.24 ENERGY: 1636 3076.4046 4110.1011 5744.1902 13.4235 -107699.2891 5808.6396 0.0000 0.0000 0.0000 -88946.5300 0.0000 -88946.5300 -88946.5300 0.0000 -1632.3087 -1584.2808 389376.0663 -1632.3087 -1584.2808 LINE MINIMIZER BRACKET: DX 2.35869e-05 0.000218717 DU -0.0389285 1.63412 DUDX -1226.7 422.12 15752.8 PRESSURE: 1637 -1674.09 -46.8086 -21.1189 -46.8086 -1641.73 30.4004 -21.1189 30.4004 -1582.04 GPRESSURE: 1637 -1622.94 -34.7767 -20.3276 -44.3487 -1590.05 31.9849 -32.6917 25.276 -1539.47 ENERGY: 1637 3076.6444 4110.1586 5744.1702 13.4315 -107700.0076 5809.0352 0.0000 0.0000 0.0000 -88946.5677 0.0000 -88946.5677 -88946.5677 0.0000 -1632.6210 -1584.1523 389376.0663 -1632.6210 -1584.1523 LINE MINIMIZER BRACKET: DX 2.402e-06 0.000218717 DU -0.00125214 1.63412 DUDX 253.954 422.12 15752.8 PRESSURE: 1638 -1674.08 -46.7901 -21.0941 -46.7901 -1641.77 30.4109 -21.0941 30.4109 -1582.12 GPRESSURE: 1638 -1622.88 -34.7558 -20.3134 -44.3297 -1590.04 31.9908 -32.6853 25.2704 -1539.49 ENERGY: 1638 3076.6728 4110.1656 5744.1680 13.4324 -107700.0881 5809.0804 0.0000 0.0000 0.0000 -88946.5689 0.0000 -88946.5689 -88946.5689 0.0000 -1632.6574 -1584.1364 389376.0663 -1632.6574 -1584.1364 LINE MINIMIZER REDUCING GRADIENT FROM 47663.3 TO 47.6633 PRESSURE: 1639 -1662.95 -39.0025 -16.41 -39.0025 -1632.49 33.0283 -16.41 33.0283 -1577.86 GPRESSURE: 1639 -1618.33 -31.8137 -15.8632 -39.8745 -1590.88 30.9712 -28.6791 24.0632 -1539.11 ENERGY: 1639 3074.2144 4109.1021 5743.5802 13.4600 -107715.9428 5814.8113 0.0000 0.0000 0.0000 -88960.7749 0.0000 -88960.7749 -88960.7749 0.0000 -1624.4323 -1582.7706 389376.0663 -1624.4323 -1582.7706 PRESSURE: 1640 -1665.95 -31.3655 -11.836 -31.3655 -1637.27 35.5886 -11.836 35.5886 -1586.48 GPRESSURE: 1640 -1612.58 -28.8628 -11.1929 -35.4272 -1590.35 30.0008 -24.4399 22.9101 -1537.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 3080.4516 4111.2360 5743.1363 13.5287 -107731.9434 5823.3375 0.0000 0.0000 0.0000 -88960.2534 0.0000 -88960.2534 -88960.2534 0.0000 -1629.9008 -1580.1015 389376.0663 -1629.9008 -1580.1015 LINE MINIMIZER BRACKET: DX 0.000448793 0.000448793 DU -14.2059 0.52149 DUDX -47663.3 -15248.1 17368.9 PRESSURE: 1641 -1662.48 -35.4159 -14.2245 -35.4159 -1632.85 34.266 -14.2245 34.266 -1580.24 GPRESSURE: 1641 -1615.7 -30.4249 -13.6793 -37.7841 -1590.7 30.5593 -26.6897 23.5676 -1538.46 ENERGY: 1641 3076.0279 4109.6961 5743.3560 13.4868 -107723.2787 5818.4219 0.0000 0.0000 0.0000 -88962.2900 0.0000 -88962.2900 -88962.2900 0.0000 -1625.1922 -1581.6160 389376.0663 -1625.1922 -1581.6160 LINE MINIMIZER BRACKET: DX 0.000208507 0.000240286 DU -1.51514 2.03663 DUDX -15248.1 -129.861 17368.9 PRESSURE: 1642 -1662.64 -35.0009 -13.9708 -35.0009 -1633.06 34.3908 -13.9708 34.3908 -1580.66 GPRESSURE: 1642 -1615.39 -30.2599 -13.4187 -37.5408 -1590.62 30.4937 -26.4553 23.4931 -1538.32 ENERGY: 1642 3076.3576 4109.8089 5743.3322 13.4904 -107724.1076 5818.8770 0.0000 0.0000 0.0000 -88962.2415 0.0000 -88962.2415 -88962.2415 0.0000 -1625.4512 -1581.4461 389376.0663 -1625.4512 -1581.4461 LINE MINIMIZER BRACKET: DX 0.000208507 2.40286e-05 DU -1.51514 0.0485022 DUDX -15248.1 -129.861 1615.58 PRESSURE: 1643 -1662.49 -35.3672 -14.1956 -35.3672 -1632.88 34.2804 -14.1956 34.2804 -1580.28 GPRESSURE: 1643 -1615.66 -30.4013 -13.6501 -37.7524 -1590.7 30.555 -26.6625 23.562 -1538.44 ENERGY: 1643 3076.0597 4109.7070 5743.3536 13.4871 -107723.3622 5818.4670 0.0000 0.0000 0.0000 -88962.2877 0.0000 -88962.2877 -88962.2877 0.0000 -1625.2169 -1581.5997 389376.0663 -1625.2169 -1581.5997 LINE MINIMIZER BRACKET: DX 0.000208507 2.40286e-06 DU -1.51514 0.00231418 DUDX -15248.1 -129.861 44.6269 LINE MINIMIZER REDUCING GRADIENT FROM 47432.7 TO 47.4327 PRESSURE: 1644 -1660.16 -29.6282 -12.9196 -29.6282 -1626.88 34.725 -12.9196 34.725 -1574.35 GPRESSURE: 1644 -1617.98 -27.5181 -11.6388 -33.8117 -1590.44 29.9519 -24.8581 23.514 -1536.36 ENERGY: 1644 3074.6285 4109.3002 5743.0158 13.4473 -107732.7885 5821.1779 0.0000 0.0000 0.0000 -88971.2188 0.0000 -88971.2188 -88971.2188 0.0000 -1620.4604 -1581.5960 389376.0663 -1620.4604 -1581.5960 PRESSURE: 1645 -1661.11 -23.9479 -11.7441 -23.9479 -1624.36 35.0061 -11.7441 35.0061 -1571.63 GPRESSURE: 1645 -1619.8 -24.6192 -9.64408 -29.8556 -1589.91 29.2286 -23.0748 23.3355 -1534.03 ENERGY: 1645 3075.2553 4109.6431 5742.7157 13.4208 -107742.2393 5824.5770 0.0000 0.0000 0.0000 -88976.6275 0.0000 -88976.6275 -88976.6275 0.0000 -1619.0369 -1581.2481 389376.0663 -1619.0369 -1581.2481 PRESSURE: 1646 -1673.32 -12.7589 -9.63967 -12.7589 -1629.61 35.7056 -9.63967 35.7056 -1575.91 GPRESSURE: 1646 -1622.34 -18.7611 -5.64325 -21.8763 -1587.78 28.0464 -19.5073 23.2151 -1528.66 ENERGY: 1646 3082.6777 4112.5774 5742.2288 13.4077 -107761.3204 5833.4648 0.0000 0.0000 0.0000 -88976.9641 0.0000 -88976.9641 -88976.9641 0.0000 -1626.2770 -1579.5919 389376.0663 -1626.2770 -1579.5919 PRESSURE: 1647 -1739.26 8.89688 -6.29416 8.89688 -1682.09 36.5429 -6.29416 36.5429 -1623.03 GPRESSURE: 1647 -1623.62 -6.75329 2.52513 -5.61728 -1580.02 25.5561 -12.2438 22.7401 -1514.62 ENERGY: 1647 3122.3810 4127.4430 5741.7068 13.5414 -107800.6876 5859.8039 0.0000 0.0000 0.0000 -88935.8115 0.0000 -88935.8115 -88935.8115 0.0000 -1681.4625 -1572.7535 389376.0663 -1681.4625 -1572.7535 LINE MINIMIZER BRACKET: DX 0.000449041 0.000898082 DU -0.336626 41.1526 DUDX -16473.5 14604.4 77776.3 PRESSURE: 1648 -1665.75 -18.0249 -10.5519 -18.0249 -1625.38 35.3707 -10.5519 35.3707 -1572.26 GPRESSURE: 1648 -1621.25 -21.5344 -7.50266 -25.6594 -1588.95 28.5873 -21.161 23.2538 -1531.33 ENERGY: 1648 3078.1214 4110.8080 5742.4415 13.4073 -107752.1855 5828.8881 0.0000 0.0000 0.0000 -88978.5192 0.0000 -88978.5192 -88978.5192 0.0000 -1621.1279 -1580.5099 389376.0663 -1621.1279 -1580.5099 LINE MINIMIZER BRACKET: DX 0.000235483 0.000213558 DU -1.8917 1.55508 DUDX -16473.5 -200.408 14604.4 PRESSURE: 1649 -1666.36 -17.5203 -10.4557 -17.5203 -1625.65 35.408 -10.4557 35.408 -1572.44 GPRESSURE: 1649 -1621.37 -21.2832 -7.31489 -25.305 -1588.83 28.5351 -20.9945 23.2512 -1531.02 ENERGY: 1649 3078.4932 4110.9544 5742.4187 13.4068 -107753.0716 5829.3171 0.0000 0.0000 0.0000 -88978.4814 0.0000 -88978.4814 -88978.4814 0.0000 -1621.4814 -1580.4063 389376.0663 -1621.4814 -1580.4063 LINE MINIMIZER BRACKET: DX 0.000235483 2.13558e-05 DU -1.8917 0.0378212 DUDX -16473.5 -200.408 1277.39 PRESSURE: 1650 -1665.81 -17.9755 -10.5451 -17.9755 -1625.39 35.378 -10.5451 35.378 -1572.28 GPRESSURE: 1650 -1621.26 -21.5104 -7.48665 -25.6249 -1588.93 28.5864 -21.1467 23.2572 -1531.3 TIMING: 1650 CPU: 272.599, 0.161356/step Wall: 272.599, 0.161356/step, 0.10533 hours remaining, 2582.058594 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: 1650 3078.1577 4110.8223 5742.4392 13.4072 -107752.2718 5828.9307 0.0000 0.0000 0.0000 -88978.5145 0.0000 -88978.5145 -88978.5145 0.0000 -1621.1596 -1580.4975 389376.0663 -1621.1596 -1580.4975 LINE MINIMIZER BRACKET: DX 0.000235483 2.13558e-06 DU -1.8917 0.00465891 DUDX -16473.5 -200.408 -52.5313 PRESSURE: 1651 -1665.75 -18.0249 -10.5519 -18.0249 -1625.38 35.3707 -10.5519 35.3707 -1572.26 GPRESSURE: 1651 -1621.25 -21.5344 -7.50266 -25.6594 -1588.95 28.5873 -21.161 23.2538 -1531.33 ENERGY: 1651 3078.1214 4110.8080 5742.4415 13.4073 -107752.1855 5828.8881 0.0000 0.0000 0.0000 -88978.5192 0.0000 -88978.5192 -88978.5192 0.0000 -1621.1279 -1580.5099 389376.0663 -1621.1279 -1580.5099 LINE MINIMIZER REDUCING GRADIENT FROM 48100.6 TO 48.1006 PRESSURE: 1652 -1655.8 -11.6143 -8.73141 -11.6143 -1619.52 36.0076 -8.73141 36.0076 -1571 GPRESSURE: 1652 -1614.72 -16.9084 -3.92201 -19.4917 -1584.65 30.3322 -18.3731 25.6353 -1531.5 ENERGY: 1652 3078.1149 4111.1322 5741.7728 13.3005 -107772.4793 5835.6102 0.0000 0.0000 0.0000 -88992.5487 0.0000 -88992.5487 -88992.5487 0.0000 -1615.4402 -1576.9571 389376.0663 -1615.4402 -1576.9571 PRESSURE: 1653 -1659.89 -5.35642 -7.18118 -5.35642 -1627.83 36.6065 -7.18118 36.6065 -1582.5 GPRESSURE: 1653 -1607.11 -12.1529 -0.350323 -13.1345 -1579.35 32.1778 -15.6053 28.0788 -1530.42 ENERGY: 1653 3087.0082 4114.5072 5741.2742 13.2791 -107793.1098 5845.1496 0.0000 0.0000 0.0000 -88991.8915 0.0000 -88991.8915 -88991.8915 0.0000 -1623.4097 -1572.2934 389376.0663 -1623.4097 -1572.2934 LINE MINIMIZER BRACKET: DX 0.000444331 0.000444331 DU -14.0295 0.657238 DUDX -48100.6 -15001.1 18270.8 PRESSURE: 1654 -1655.96 -8.70884 -8.04389 -8.70884 -1621.53 36.3012 -8.04389 36.3012 -1574.61 GPRESSURE: 1654 -1611.43 -14.7238 -2.34669 -16.5815 -1582.35 31.1766 -17.165 26.7547 -1531.12 ENERGY: 1654 3081.0585 4112.2890 5741.5248 13.2800 -107781.8189 5839.5993 0.0000 0.0000 0.0000 -88994.0673 0.0000 -88994.0673 -88994.0673 0.0000 -1617.3681 -1574.9666 389376.0663 -1617.3681 -1574.9666 LINE MINIMIZER BRACKET: DX 0.000202225 0.000242106 DU -1.51852 2.17576 DUDX -15001.1 112.695 18270.8 PRESSURE: 1655 -1655.86 -8.99038 -8.07797 -8.99038 -1621.19 36.2598 -8.07797 36.2598 -1574.16 GPRESSURE: 1655 -1611.81 -14.9356 -2.4714 -16.8658 -1582.58 31.0775 -17.2544 26.629 -1531.2 ENERGY: 1655 3080.6812 4112.1449 5741.5480 13.2813 -107780.9050 5839.1739 0.0000 0.0000 0.0000 -88994.0757 0.0000 -88994.0757 -88994.0757 0.0000 -1617.0710 -1575.1973 389376.0663 -1617.0710 -1575.1973 LINE MINIMIZER BRACKET: DX 0.000182003 2.02225e-05 DU -1.52694 0.00841945 DUDX -15001.1 -1401.34 112.695 PRESSURE: 1656 -1655.9 -8.88365 -8.07261 -8.88365 -1621.31 36.2758 -8.07261 36.2758 -1574.32 GPRESSURE: 1656 -1611.67 -14.8559 -2.43042 -16.7575 -1582.48 31.1147 -17.2276 26.6769 -1531.16 ENERGY: 1656 3080.8245 4112.1997 5741.5390 13.2808 -107781.2528 5839.3372 0.0000 0.0000 0.0000 -88994.0716 0.0000 -88994.0716 -88994.0716 0.0000 -1617.1779 -1575.1043 389376.0663 -1617.1779 -1575.1043 LINE MINIMIZER BRACKET: DX 0.000182003 7.79528e-06 DU -1.52694 0.00403993 DUDX -15001.1 -1401.34 -817.574 PRESSURE: 1657 -1655.86 -8.99038 -8.07797 -8.99038 -1621.19 36.2598 -8.07797 36.2598 -1574.16 GPRESSURE: 1657 -1611.81 -14.9356 -2.4714 -16.8658 -1582.58 31.0775 -17.2544 26.629 -1531.2 ENERGY: 1657 3080.6812 4112.1449 5741.5480 13.2813 -107780.9050 5839.1739 0.0000 0.0000 0.0000 -88994.0757 0.0000 -88994.0757 -88994.0757 0.0000 -1617.0710 -1575.1973 389376.0663 -1617.0710 -1575.1973 LINE MINIMIZER REDUCING GRADIENT FROM 47270.2 TO 47.2702 PRESSURE: 1658 -1644.71 -9.58399 -6.34716 -9.58399 -1616.77 37.1859 -6.34716 37.1859 -1572.65 GPRESSURE: 1658 -1605.47 -14.5835 -0.11212 -16.0756 -1580.64 32.5924 -15.4617 28.1104 -1532.62 ENERGY: 1658 3079.1248 4111.5768 5741.1777 13.2223 -107790.0307 5841.8333 0.0000 0.0000 0.0000 -89003.0958 0.0000 -89003.0958 -89003.0958 0.0000 -1611.3793 -1572.9077 389376.0663 -1611.3793 -1572.9077 PRESSURE: 1659 -1636.93 -10.1913 -4.59502 -10.1913 -1615.73 37.9292 -4.59502 37.9292 -1574.32 GPRESSURE: 1659 -1598.89 -14.1811 2.34281 -15.22 -1578.41 33.9662 -13.5894 29.4463 -1533.85 ENERGY: 1659 3079.4693 4111.8011 5740.8509 13.1885 -107799.2842 5845.1593 0.0000 0.0000 0.0000 -89008.8152 0.0000 -89008.8152 -89008.8152 0.0000 -1608.9912 -1570.3818 389376.0663 -1608.9912 -1570.3818 LDB: ============= START OF LOAD BALANCING ============== 275.361 LDB: ============== END OF LOAD BALANCING =============== 275.361 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 275.362 PRESSURE: 1660 -1630.99 -11.631 -1.53383 -11.631 -1623.46 39.3903 -1.53383 39.3903 -1586.62 GPRESSURE: 1660 -1584.61 -13.4385 7.00821 -13.4922 -1572.78 36.8301 -10.0944 32.1933 -1535.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 3085.8685 4114.6419 5740.3276 13.1960 -107817.7536 5853.8353 0.0000 0.0000 0.0000 -89009.8843 0.0000 -89009.8843 -89009.8843 0.0000 -1613.6925 -1564.2067 389376.0663 -1613.6925 -1564.2067 PRESSURE: 1661 -1658.67 -15.2797 3.66121 -15.2797 -1678.94 41.5814 3.66121 41.5814 -1647.99 GPRESSURE: 1661 -1552.69 -12.0386 16.2789 -9.88271 -1557.38 42.3396 -3.28944 37.3416 -1534.39 ENERGY: 1661 3121.7749 4129.9940 5739.8009 13.5047 -107855.5258 5879.4841 0.0000 0.0000 0.0000 -88970.9672 0.0000 -88970.9672 -88970.9672 0.0000 -1661.8660 -1548.1554 389376.0663 -1661.8660 -1548.1554 LINE MINIMIZER BRACKET: DX 0.000450904 0.000901808 DU -1.06916 38.9172 DUDX -17440.5 12621.6 74051.2 PRESSURE: 1662 -1631.87 -10.9999 -2.73771 -10.9999 -1618.55 38.8909 -2.73771 38.8909 -1579.95 GPRESSURE: 1662 -1590.75 -13.7576 5.09289 -14.2347 -1575.27 35.7222 -11.5111 31.1401 -1534.8 ENERGY: 1662 3082.2453 4113.0561 5740.5267 13.1807 -107809.9342 5849.8522 0.0000 0.0000 0.0000 -89011.0733 0.0000 -89011.0733 -89011.0733 0.0000 -1610.1240 -1566.9397 389376.0663 -1610.1240 -1566.9397 LINE MINIMIZER BRACKET: DX 0.000261108 0.000189796 DU -2.25813 1.18897 DUDX -17440.5 -71.5441 12621.6 PRESSURE: 1663 -1631.71 -11.0548 -2.60255 -11.0548 -1618.93 38.9421 -2.60255 38.9421 -1580.52 GPRESSURE: 1663 -1590.18 -13.7193 5.29813 -14.155 -1575.04 35.8327 -11.3564 31.245 -1534.85 ENERGY: 1663 3082.5467 4113.1891 5740.5054 13.1815 -107810.7249 5850.2287 0.0000 0.0000 0.0000 -89011.0735 0.0000 -89011.0735 -89011.0735 0.0000 -1610.3886 -1566.6869 389376.0663 -1610.3886 -1566.6869 LINE MINIMIZER BRACKET: DX 1.89796e-05 0.000170817 DU -0.000216399 1.18919 DUDX -71.5441 1195.14 12621.6 LINE MINIMIZER REDUCING GRADIENT FROM 47803 TO 47.803 PRESSURE: 1664 -1625.63 -9.50382 0.411913 -9.50382 -1613.84 40.4458 0.411913 40.4458 -1572.4 GPRESSURE: 1664 -1590.27 -11.2664 10.0082 -11.1289 -1573.3 36.6051 -8.01169 32.0176 -1529.95 ENERGY: 1664 3080.1075 4113.4218 5739.7852 13.1269 -107827.4304 5856.4762 0.0000 0.0000 0.0000 -89024.5128 0.0000 -89024.5128 -89024.5128 0.0000 -1603.9538 -1564.5054 389376.0663 -1603.9538 -1564.5054 PRESSURE: 1665 -1633.7 -8.19397 2.86579 -8.19397 -1622.89 42.2925 2.86579 42.2925 -1576.94 GPRESSURE: 1665 -1589.46 -8.89597 14.4794 -8.12096 -1570.14 37.7578 -4.94087 33.1252 -1523.58 ENERGY: 1665 3085.9257 4117.3154 5739.2433 13.1405 -107844.2991 5865.5881 0.0000 0.0000 0.0000 -89023.0861 0.0000 -89023.0861 -89023.0861 0.0000 -1611.1776 -1561.0572 389376.0663 -1611.1776 -1561.0572 LINE MINIMIZER BRACKET: DX 0.00043364 0.00043364 DU -13.4393 1.4267 DUDX -47803 -13941.2 20247.8 PRESSURE: 1666 -1627.35 -8.95738 1.46032 -8.95738 -1615.82 41.1964 1.46032 41.1964 -1572.7 GPRESSURE: 1666 -1590.2 -10.3115 11.8335 -9.9225 -1572.21 37.068 -6.75112 32.4666 -1527.54 ENERGY: 1666 3081.4626 4114.5552 5739.5444 13.1242 -107834.2891 5859.8138 0.0000 0.0000 0.0000 -89025.7889 0.0000 -89025.7889 -89025.7889 0.0000 -1605.2875 -1563.3179 389376.0663 -1605.2875 -1563.3179 LINE MINIMIZER BRACKET: DX 0.000175421 0.000258218 DU -1.27607 2.70276 DUDX -13941.2 -160.036 20247.8 PRESSURE: 1667 -1627.77 -8.87467 1.59139 -8.87467 -1616.29 41.317 1.59139 41.317 -1572.93 GPRESSURE: 1667 -1590.16 -10.1641 12.0832 -9.74003 -1572.02 37.1473 -6.58201 32.5438 -1527.18 ENERGY: 1667 3081.7764 4114.7726 5739.5115 13.1248 -107835.2919 5860.3449 0.0000 0.0000 0.0000 -89025.7617 0.0000 -89025.7617 -89025.7617 0.0000 -1605.6634 -1563.1175 389376.0663 -1605.6634 -1563.1175 LINE MINIMIZER BRACKET: DX 0.000175421 2.58218e-05 DU -1.27607 0.0271081 DUDX -13941.2 -160.036 1874.21 PRESSURE: 1668 -1627.39 -8.94071 1.46421 -8.94071 -1615.86 41.2037 1.46421 41.2037 -1572.72 GPRESSURE: 1668 -1590.2 -10.2882 11.8493 -9.89586 -1572.19 37.0709 -6.74411 32.4693 -1527.51 ENERGY: 1668 3081.4927 4114.5763 5739.5411 13.1242 -107834.3891 5859.8664 0.0000 0.0000 0.0000 -89025.7883 0.0000 -89025.7883 -89025.7883 0.0000 -1605.3227 -1563.2979 389376.0663 -1605.3227 -1563.2979 LINE MINIMIZER BRACKET: DX 0.000175421 2.58218e-06 DU -1.27607 0.00056295 DUDX -13941.2 -160.036 43.3359 LINE MINIMIZER REDUCING GRADIENT FROM 46390.7 TO 46.3907 PRESSURE: 1669 -1624.17 -3.97179 1.48098 -3.97179 -1608.92 41.5815 1.48098 41.5815 -1563.24 GPRESSURE: 1669 -1593.79 -6.94312 12.9234 -6.51663 -1572.34 37.3276 -6.24017 32.7455 -1523.85 ENERGY: 1669 3078.6575 4114.1293 5739.1370 13.0807 -107841.6887 5862.4015 0.0000 0.0000 0.0000 -89034.2826 0.0000 -89034.2826 -89034.2826 0.0000 -1598.7749 -1563.3263 389376.0663 -1598.7749 -1563.3263 PRESSURE: 1670 -1624.17 0.983594 1.44595 0.983594 -1605.38 41.9488 1.44595 41.9488 -1556.91 GPRESSURE: 1670 -1596.99 -3.5813 14.0108 -3.10383 -1572.26 37.5749 -5.72752 32.9848 -1520 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 3077.7918 4114.4911 5738.7727 13.0472 -107849.0671 5865.6030 0.0000 0.0000 0.0000 -89039.3614 0.0000 -89039.3614 -89039.3614 0.0000 -1595.4840 -1563.0841 389376.0663 -1595.4840 -1563.0841 PRESSURE: 1671 -1634.46 10.6229 1.22535 10.6229 -1608.37 42.8296 1.22535 42.8296 -1553.49 GPRESSURE: 1671 -1602.88 2.99561 16.2139 3.58221 -1571.21 38.1856 -4.70104 33.5433 -1511.53 ENERGY: 1671 3081.9728 4117.6429 5738.1636 13.0101 -107864.1832 5874.0347 0.0000 0.0000 0.0000 -89039.3590 0.0000 -89039.3590 -89039.3590 0.0000 -1598.7742 -1561.8731 389376.0663 -1598.7742 -1561.8731 LINE MINIMIZER BRACKET: DX 0.000221776 0.000443551 DU -5.07884 0.00235973 DUDX -30956.2 -15493.4 15595.9 PRESSURE: 1672 -1627.74 5.83083 1.34554 5.83083 -1605.27 42.3452 1.34554 42.3452 -1553.63 GPRESSURE: 1672 -1600.16 -0.286661 15.0932 0.246206 -1571.96 37.8405 -5.23278 33.2315 -1515.87 ENERGY: 1672 3078.8950 4115.6616 5738.4483 13.0236 -107856.6291 5869.4766 0.0000 0.0000 0.0000 -89041.1240 0.0000 -89041.1240 -89041.1240 0.0000 -1595.5506 -1562.6643 389376.0663 -1595.5506 -1562.6643 LINE MINIMIZER BRACKET: DX 0.000221699 0.000221852 DU -1.76263 1.76499 DUDX -15493.4 12.9359 15595.9 LINE MINIMIZER REDUCING GRADIENT FROM 47085.2 TO 47.0852 PRESSURE: 1673 -1620.55 10.4709 0.273501 10.4709 -1600.06 41.8224 0.273501 41.8224 -1549.82 GPRESSURE: 1673 -1598.22 2.2341 15.1712 2.56524 -1571.79 38.7934 -5.46912 34.0357 -1517.28 ENERGY: 1673 3076.7624 4115.2186 5738.0200 12.9839 -107864.5340 5872.0200 0.0000 0.0000 0.0000 -89049.5292 0.0000 -89049.5292 -89049.5292 0.0000 -1590.1440 -1562.4302 389376.0663 -1590.1440 -1562.4302 PRESSURE: 1674 -1616.79 15.0463 -0.847617 15.0463 -1598.28 41.3106 -0.847617 41.3106 -1549.06 GPRESSURE: 1674 -1596.03 4.75257 15.2651 4.90349 -1571.39 39.7484 -5.69592 34.8294 -1518.38 ENERGY: 1674 3076.8100 4115.6053 5737.6334 12.9592 -107872.5074 5875.2422 0.0000 0.0000 0.0000 -89054.2573 0.0000 -89054.2573 -89054.2573 0.0000 -1588.0457 -1561.9338 389376.0663 -1588.0457 -1561.9338 PRESSURE: 1675 -1619.76 24.2502 -3.16413 24.2502 -1605.01 40.4708 -3.16413 40.4708 -1556.64 GPRESSURE: 1675 -1591.1 10.0776 15.5592 9.87767 -1569.86 41.8167 -6.04377 36.5481 -1519.62 ENERGY: 1675 3083.4310 4118.8777 5736.9850 12.9546 -107888.7143 5883.7585 0.0000 0.0000 0.0000 -89052.7075 0.0000 -89052.7075 -89052.7075 0.0000 -1593.8017 -1560.1923 389376.0663 -1593.8017 -1560.1923 LINE MINIMIZER BRACKET: DX 0.000218803 0.000437605 DU -4.72813 1.54989 DUDX -30274.4 -13444.2 20361.4 PRESSURE: 1676 -1616.33 18.787 -1.74579 18.787 -1599.35 41.0057 -1.74579 41.0057 -1550.56 GPRESSURE: 1676 -1594.2 6.91878 15.3675 6.92761 -1570.95 40.5999 -5.84039 35.5479 -1518.98 ENERGY: 1676 3078.3902 4116.5012 5737.3569 12.9502 -107878.8894 5878.2795 0.0000 0.0000 0.0000 -89055.4113 0.0000 -89055.4113 -89055.4113 0.0000 -1588.7488 -1561.3749 389376.0663 -1588.7488 -1561.3749 LINE MINIMIZER BRACKET: DX 0.00017318 0.000264425 DU -1.15398 2.70387 DUDX -13444.2 -93.8376 20361.4 PRESSURE: 1677 -1616.45 19.3349 -1.90001 19.3349 -1599.72 40.9464 -1.90001 40.9464 -1551.01 GPRESSURE: 1677 -1593.9 7.23406 15.3678 7.21813 -1570.88 40.7167 -5.87982 35.643 -1519.1 ENERGY: 1677 3078.7514 4116.6840 5737.3170 12.9496 -107879.8869 5878.7814 0.0000 0.0000 0.0000 -89055.4034 0.0000 -89055.4034 -89055.4034 0.0000 -1589.0570 -1561.2945 389376.0663 -1589.0570 -1561.2945 LINE MINIMIZER BRACKET: DX 0.00017318 2.64425e-05 DU -1.15398 0.00791383 DUDX -13444.2 -93.8376 1947.6 PRESSURE: 1678 -1616.34 18.8506 -1.76396 18.8506 -1599.4 40.9908 -1.76396 40.9908 -1550.63 GPRESSURE: 1678 -1594.16 6.95472 15.3687 6.96051 -1570.95 40.6064 -5.84465 35.5508 -1519 ENERGY: 1678 3078.4317 4116.5224 5737.3521 12.9501 -107879.0132 5878.3389 0.0000 0.0000 0.0000 -89055.4180 0.0000 -89055.4180 -89055.4180 0.0000 -1588.7878 -1561.3702 389376.0663 -1588.7878 -1561.3702 LINE MINIMIZER BRACKET: DX 3.1559e-06 2.32866e-05 DU -0.00667394 0.0145878 DUDX -93.8376 149.96 1947.6 PRESSURE: 1679 -1616.34 18.8441 -1.76278 18.8441 -1599.39 40.992 -1.76278 40.992 -1550.61 GPRESSURE: 1679 -1594.17 6.95107 15.3677 6.95733 -1570.94 40.6057 -5.84473 35.5501 -1519 ENERGY: 1679 3078.4275 4116.5202 5737.3526 12.9501 -107878.9988 5878.3329 0.0000 0.0000 0.0000 -89055.4154 0.0000 -89055.4154 -89055.4154 0.0000 -1588.7819 -1561.3688 389376.0663 -1588.7819 -1561.3688 LDB: ============= START OF LOAD BALANCING ============== 278.51 LDB: Largest compute 8 load 0.084457 is 3.1% of average load 2.718309 LDB: Average compute 0.008307 is 0.3% of average load 2.718309 LDB: TIME 278.513 LOAD: AVG 2.71831 MAX 2.75575 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 None MEM: 2581.97 MB LDB: TIME 278.516 LOAD: AVG 2.71831 MAX 2.75575 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2581.97 MB LDB: TIME 278.519 LOAD: AVG 2.71831 MAX 2.75271 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2581.97 MB LDB: ============== END OF LOAD BALANCING =============== 278.52 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 278.52 LINE MINIMIZER BRACKET: DX 3.1559e-07 2.32866e-05 DU -0.00260303 0.0145878 DUDX 125.586 149.96 1947.6 PRESSURE: 1680 -1616.34 18.8506 -1.76396 18.8506 -1599.4 40.9908 -1.76396 40.9908 -1550.63 GPRESSURE: 1680 -1594.16 6.95472 15.3687 6.96051 -1570.95 40.6064 -5.84465 35.5508 -1519 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 3078.4317 4116.5224 5737.3521 12.9501 -107879.0131 5878.3389 0.0000 0.0000 0.0000 -89055.4180 0.0000 -89055.4180 -89055.4180 0.0000 -1588.7878 -1561.3702 389376.0663 -1588.7878 -1561.3702 LINE MINIMIZER REDUCING GRADIENT FROM 45146.9 TO 45.1469 PRESSURE: 1681 -1611.01 18.047 -2.58109 18.047 -1598.76 40.4195 -2.58109 40.4195 -1551.91 GPRESSURE: 1681 -1591.04 6.34442 15.2798 5.94776 -1570.34 41.733 -5.83147 36.7079 -1524.05 ENERGY: 1681 3077.5309 4116.3161 5736.9134 12.9529 -107887.9619 5880.5199 0.0000 0.0000 0.0000 -89063.7286 0.0000 -89063.7286 -89063.7286 0.0000 -1587.2267 -1561.8120 389376.0663 -1587.2267 -1561.8120 PRESSURE: 1682 -1609.1 17.2389 -3.52166 17.2389 -1601.62 39.8362 -3.52166 39.8362 -1556.2 GPRESSURE: 1682 -1587.82 5.82031 15.1269 5.03243 -1569.71 42.8521 -5.88246 37.855 -1528.85 ENERGY: 1682 3078.4629 4116.8922 5736.5184 12.9755 -107897.1270 5883.3681 0.0000 0.0000 0.0000 -89068.9100 0.0000 -89068.9100 -89068.9100 0.0000 -1588.9763 -1562.1269 389376.0663 -1588.9763 -1562.1269 PRESSURE: 1683 -1614.89 15.1523 -5.51199 15.1523 -1616.48 38.7993 -5.51199 38.7993 -1573.64 GPRESSURE: 1683 -1580.39 4.59464 14.9011 3.04578 -1566.97 45.2655 -5.93176 40.3002 -1537.49 ENERGY: 1683 3085.8270 4120.4000 5735.8583 13.0796 -107915.3941 5891.1035 0.0000 0.0000 0.0000 -89069.1258 0.0000 -89069.1258 -89069.1258 0.0000 -1601.6729 -1561.6158 389376.0663 -1601.6729 -1561.6158 PRESSURE: 1684 -1665.6 9.81792 -10.352 9.81792 -1683.91 37.2423 -10.352 37.2423 -1644.34 GPRESSURE: 1684 -1562.41 2.18763 14.3674 -0.8608 -1556.61 50.812 -6.1797 45.8072 -1551.19 ENERGY: 1684 3122.7498 4136.9001 5735.0507 13.5194 -107952.6764 5915.0598 0.0000 0.0000 0.0000 -89029.3965 0.0000 -89029.3965 -89029.3965 0.0000 -1664.6167 -1556.7368 389376.0663 -1664.6167 -1556.7368 LINE MINIMIZER BRACKET: DX 0.000443713 0.000887427 DU -0.215799 39.7292 DUDX -15519.7 14336.9 75391.7 PRESSURE: 1685 -1610.57 16.1647 -4.53798 16.1647 -1607.74 39.3452 -4.53798 39.3452 -1563.73 GPRESSURE: 1685 -1584.23 5.13692 14.993 3.95843 -1568.5 44.1342 -5.92825 39.1585 -1533.47 ENERGY: 1685 3081.3491 4118.3107 5736.1559 13.0195 -107906.5784 5887.0197 0.0000 0.0000 0.0000 -89070.7235 0.0000 -89070.7235 -89070.7235 0.0000 -1594.0117 -1562.0629 389376.0663 -1594.0117 -1562.0629 LINE MINIMIZER BRACKET: DX 0.000229136 0.000214578 DU -1.81346 1.59766 DUDX -15519.7 -141.5 14336.9 PRESSURE: 1686 -1610.87 16.0647 -4.636 16.0647 -1608.46 39.2914 -4.636 39.2914 -1564.61 GPRESSURE: 1686 -1583.85 5.07925 14.9801 3.86468 -1568.34 44.2485 -5.93168 39.2734 -1533.9 ENERGY: 1686 3081.7195 4118.4865 5736.1244 13.0247 -107907.4593 5887.3990 0.0000 0.0000 0.0000 -89070.7052 0.0000 -89070.7052 -89070.7052 0.0000 -1594.6476 -1562.0328 389376.0663 -1594.6476 -1562.0328 LINE MINIMIZER BRACKET: DX 0.000229136 2.14578e-05 DU -1.81346 0.0182228 DUDX -15519.7 -141.5 1302.68 PRESSURE: 1687 -1610.6 16.1565 -4.5484 16.1565 -1607.81 39.3393 -4.5484 39.3393 -1563.81 GPRESSURE: 1687 -1584.18 5.13253 14.9907 3.95024 -1568.48 44.1456 -5.92929 39.1694 -1533.5 ENERGY: 1687 3081.3853 4118.3280 5736.1528 13.0200 -107906.6633 5887.0574 0.0000 0.0000 0.0000 -89070.7198 0.0000 -89070.7198 -89070.7198 0.0000 -1594.0709 -1562.0566 389376.0663 -1594.0709 -1562.0566 LINE MINIMIZER BRACKET: DX 0.000229136 2.14578e-06 DU -1.81346 0.00361792 DUDX -15519.7 -141.5 2.76361 LINE MINIMIZER REDUCING GRADIENT FROM 47803.2 TO 47.8032 PRESSURE: 1688 -1618.64 6.35718 -3.86886 6.35718 -1615.63 41.5018 -3.86886 41.5018 -1566.62 GPRESSURE: 1688 -1586.17 1.45857 15.313 -0.998284 -1565.15 46.049 -4.31299 42.0621 -1536.32 ENERGY: 1688 3082.4188 4119.2749 5735.3177 13.1409 -107926.3909 5892.3127 0.0000 0.0000 0.0000 -89083.9260 0.0000 -89083.9260 -89083.9260 0.0000 -1600.2981 -1562.5447 389376.0663 -1600.2981 -1562.5447 PRESSURE: 1689 -1640.55 -3.62459 -3.57398 -3.62459 -1636.73 43.868 -3.57398 43.868 -1582.32 GPRESSURE: 1689 -1587.14 -2.23843 15.4705 -5.95189 -1560.15 48.2806 -2.88631 45.2597 -1537.96 ENERGY: 1689 3092.0251 4123.4549 5734.6574 13.3265 -107946.3639 5900.5075 0.0000 0.0000 0.0000 -89082.3924 0.0000 -89082.3924 -89082.3924 0.0000 -1619.8670 -1561.7482 389376.0663 -1619.8670 -1561.7482 LINE MINIMIZER BRACKET: DX 0.000429313 0.000429313 DU -13.2062 1.53366 DUDX -47803.2 -13703.4 20807.3 PRESSURE: 1690 -1625.65 2.44885 -3.71496 2.44885 -1622.41 42.4206 -3.71496 42.4206 -1571.3 GPRESSURE: 1690 -1586.65 0.0240905 15.3853 -2.93222 -1563.37 46.9003 -3.73825 43.2939 -1537.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 3085.1983 4120.5455 5735.0350 13.2068 -107934.2667 5895.2057 0.0000 0.0000 0.0000 -89085.0755 0.0000 -89085.0755 -89085.0755 0.0000 -1606.4503 -1562.3722 389376.0663 -1606.4503 -1562.3722 LINE MINIMIZER BRACKET: DX 0.000170269 0.000259044 DU -1.14944 2.6831 DUDX -13703.4 -76.0748 20807.3 PRESSURE: 1691 -1626.92 1.82763 -3.67988 1.82763 -1623.63 42.5612 -3.67988 42.5612 -1572.16 GPRESSURE: 1691 -1586.72 -0.219603 15.413 -3.24777 -1563.08 47.0327 -3.63461 43.4827 -1537.17 ENERGY: 1691 3085.7396 4120.7834 5734.9944 13.2177 -107935.4690 5895.6868 0.0000 0.0000 0.0000 -89085.0472 0.0000 -89085.0472 -89085.0472 0.0000 -1607.5706 -1562.3272 389376.0663 -1607.5706 -1562.3272 LINE MINIMIZER BRACKET: DX 0.000170269 2.59044e-05 DU -1.14944 0.0282981 DUDX -13703.4 -76.0748 2003.77 PRESSURE: 1692 -1625.76 2.38404 -3.70722 2.38404 -1622.53 42.4281 -3.70722 42.4281 -1571.38 GPRESSURE: 1692 -1586.65 -0.00320931 15.3923 -2.96693 -1563.34 46.9073 -3.72367 43.3061 -1537.11 ENERGY: 1692 3085.2510 4120.5687 5735.0309 13.2079 -107934.3844 5895.2533 0.0000 0.0000 0.0000 -89085.0725 0.0000 -89085.0725 -89085.0725 0.0000 -1606.5577 -1562.3656 389376.0663 -1606.5577 -1562.3656 LINE MINIMIZER BRACKET: DX 0.000170269 2.59044e-06 DU -1.14944 0.00291931 DUDX -13703.4 -76.0748 131.885 PRESSURE: 1693 -1625.66 2.44169 -3.71339 2.44169 -1622.42 42.4225 -3.71339 42.4225 -1571.31 GPRESSURE: 1693 -1586.65 0.0208111 15.3868 -2.93625 -1563.37 46.902 -3.73609 43.2963 -1537.1 ENERGY: 1693 3085.2035 4120.5478 5735.0345 13.2069 -107934.2798 5895.2105 0.0000 0.0000 0.0000 -89085.0765 0.0000 -89085.0765 -89085.0765 0.0000 -1606.4623 -1562.3730 389376.0663 -1606.4623 -1562.3730 LINE MINIMIZER BRACKET: DX 2.59044e-07 2.3314e-06 DU -0.00109184 0.00401115 DUDX -76.0748 -55.256 131.885 PRESSURE: 1694 -1625.67 2.43536 -3.71286 2.43536 -1622.43 42.4241 -3.71286 42.4241 -1571.32 GPRESSURE: 1694 -1586.65 0.0178776 15.3873 -2.94 -1563.37 46.9035 -3.7349 43.2983 -1537.11 ENERGY: 1694 3085.2083 4120.5499 5735.0342 13.2070 -107934.2920 5895.2148 0.0000 0.0000 0.0000 -89085.0778 0.0000 -89085.0778 -89085.0778 0.0000 -1606.4736 -1562.3740 389376.0663 -1606.4736 -1562.3740 LINE MINIMIZER BRACKET: DX 2.3314e-07 2.09826e-06 DU -0.0013071 0.00531825 DUDX -55.256 -36.5706 131.885 LINE MINIMIZER REDUCING GRADIENT FROM 44962.8 TO 44.9628 PRESSURE: 1695 -1624.9 -1.67868 -2.21162 -1.67868 -1620.06 45.4829 -2.21162 45.4829 -1566.35 GPRESSURE: 1695 -1586.58 -0.805295 15.5843 -4.52101 -1561.2 48.5005 -2.30994 45.3941 -1534.69 ENERGY: 1695 3084.1555 4120.1255 5734.6137 13.2582 -107942.8624 5897.3878 0.0000 0.0000 0.0000 -89093.3217 0.0000 -89093.3217 -89093.3217 0.0000 -1603.7725 -1560.8232 389376.0663 -1603.7725 -1560.8232 PRESSURE: 1696 -1627.4 -5.87513 -0.72682 -5.87513 -1620.84 48.5245 -0.72682 48.5245 -1564.32 GPRESSURE: 1696 -1586.3 -1.69771 15.8189 -6.16395 -1558.65 50.1049 -0.87319 47.5093 -1531.86 ENERGY: 1696 3085.0476 4120.4170 5734.2308 13.3190 -107951.4652 5900.2485 0.0000 0.0000 0.0000 -89098.2023 0.0000 -89098.2023 -89098.2023 0.0000 -1604.1879 -1558.9342 389376.0663 -1604.1879 -1558.9342 PRESSURE: 1697 -1642.03 -14.2775 2.20922 -14.2775 -1631.88 54.6765 2.20922 54.6765 -1569.57 GPRESSURE: 1697 -1584.84 -3.44861 16.4076 -9.4007 -1552.37 53.4888 2.12715 51.8833 -1525.45 ENERGY: 1697 3092.6932 4123.1484 5733.5775 13.4703 -107968.9209 5908.0749 0.0000 0.0000 0.0000 -89097.9566 0.0000 -89097.9566 -89097.9566 0.0000 -1614.4901 -1554.2209 389376.0663 -1614.4901 -1554.2209 LINE MINIMIZER BRACKET: DX 0.000220272 0.000440544 DU -4.88062 0.245704 DUDX -29877.8 -14725.9 15853.6 PRESSURE: 1698 -1632.74 -9.91003 0.719138 -9.91003 -1624.5 51.4716 0.719138 51.4716 -1565.26 GPRESSURE: 1698 -1585.63 -2.52921 16.1041 -7.71581 -1555.74 51.6985 0.5797 49.5824 -1528.86 ENERGY: 1698 3087.7523 4121.3752 5733.8973 13.3869 -107959.7553 5903.6648 0.0000 0.0000 0.0000 -89099.6788 0.0000 -89099.6788 -89099.6788 0.0000 -1607.5001 -1556.7428 389376.0663 -1607.5001 -1556.7428 LINE MINIMIZER BRACKET: DX 0.000212234 0.00022831 DU -1.47651 1.72221 DUDX -14725.9 -45.6732 15853.6 PRESSURE: 1699 -1633.48 -10.3409 0.863693 -10.3409 -1625.07 51.8093 0.863693 51.8093 -1565.55 GPRESSURE: 1699 -1585.53 -2.61671 16.1262 -7.88038 -1555.41 51.892 0.72422 49.8278 -1528.54 ENERGY: 1699 3088.1515 4121.5179 5733.8635 13.3948 -107960.6554 5904.0713 0.0000 0.0000 0.0000 -89099.6565 0.0000 -89099.6565 -89099.6565 0.0000 -1608.0344 -1556.4931 389376.0663 -1608.0344 -1556.4931 LINE MINIMIZER BRACKET: DX 0.000212234 2.2831e-05 DU -1.47651 0.0223955 DUDX -14725.9 -45.6732 1538.48 PRESSURE: 1700 -1632.81 -9.94847 0.735428 -9.94847 -1624.54 51.5043 0.735428 51.5043 -1565.28 GPRESSURE: 1700 -1585.61 -2.53329 16.1087 -7.72786 -1555.69 51.7168 0.596211 49.606 -1528.83 TIMING: 1700 CPU: 280.503, 0.158071/step Wall: 280.503, 0.158071/step, 0.10099 hours remaining, 2581.660156 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: 1700 3087.7913 4121.3891 5733.8939 13.3877 -107959.8368 5903.7051 0.0000 0.0000 0.0000 -89099.6698 0.0000 -89099.6698 -89099.6698 0.0000 -1607.5436 -1556.7093 389376.0663 -1607.5436 -1556.7093 LINE MINIMIZER BRACKET: DX 0.000212234 2.2831e-06 DU -1.47651 0.00909473 DUDX -14725.9 -45.6732 112.554 PRESSURE: 1701 -1632.74 -9.91429 0.72097 -9.91429 -1624.51 51.4751 0.72097 51.4751 -1565.27 GPRESSURE: 1701 -1585.63 -2.53003 16.1047 -7.71745 -1555.74 51.7006 0.58171 49.5851 -1528.86 ENERGY: 1701 3087.7562 4121.3766 5733.8969 13.3870 -107959.7656 5903.6688 0.0000 0.0000 0.0000 -89099.6801 0.0000 -89099.6801 -89099.6801 0.0000 -1607.5066 -1556.7415 389376.0663 -1607.5066 -1556.7415 LINE MINIMIZER BRACKET: DX 2.2831e-07 2.05479e-06 DU -0.00125603 0.0103508 DUDX -45.6732 -29.8724 112.554 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 47822 TO 47.822 PRESSURE: 1702 -1471.83 15.3916 -2.66397 15.3916 -1492.16 44.2706 -2.66397 44.2706 -1501.91 GPRESSURE: 1702 -1553.3 0.00292044 7.06907 -2.68671 -1569.82 57.097 -5.41397 49.138 -1560.05 ENERGY: 1702 3081.9534 4110.0210 5733.4913 13.0073 -107946.3543 5887.6806 0.0000 0.0000 0.0000 -89120.2007 0.0000 -89120.2007 -89120.2007 0.0000 -1488.6330 -1561.0547 389376.0663 -1488.6330 -1561.0547 PRESSURE: 1703 -1335.36 42.7123 -6.55862 42.7123 -1382.62 37.2851 -6.55862 37.2851 -1462.34 GPRESSURE: 1703 -1529.64 4.14849 -2.31276 3.91624 -1588.8 64.1009 -11.7866 50.2736 -1602.06 ENERGY: 1703 3195.1698 4128.7117 5733.7398 13.1467 -107933.0500 5875.6118 0.0000 0.0000 0.0000 -88986.6702 0.0000 -88986.6702 -88986.6702 0.0000 -1393.4406 -1573.5030 389376.0663 -1393.4406 -1573.5030 LINE MINIMIZER BRACKET: DX 0.002048 0.002048 DU -20.5206 133.531 DUDX -47822 27679.1 102697 PRESSURE: 1704 -1528.11 5.86374 -1.38529 5.86374 -1538.1 46.9191 -1.38529 46.9191 -1522.39 GPRESSURE: 1704 -1564.21 -1.11328 10.4055 -4.71312 -1564.1 54.9554 -3.19036 49.1433 -1547.33 ENERGY: 1704 3070.2031 4110.7070 5733.5647 13.0858 -107951.2788 5893.0886 0.0000 0.0000 0.0000 -89130.6297 0.0000 -89130.6297 -89130.6297 0.0000 -1529.5363 -1558.5449 389376.0663 -1529.5363 -1558.5449 LINE MINIMIZER BRACKET: DX 0.00129616 0.000751835 DU -30.9496 10.429 DUDX -47822 17.9204 27679.1 LINE MINIMIZER REDUCING GRADIENT FROM 92007.9 TO 92.0079 PRESSURE: 1705 -1544.68 4.00831 -1.41433 4.00831 -1528.87 45.2346 -1.41433 45.2346 -1508.69 GPRESSURE: 1705 -1594.62 -3.72669 8.86041 -5.75416 -1570.87 51.5849 -3.91027 46.2149 -1542.22 ENERGY: 1705 3062.9883 4107.8012 5733.2343 12.9739 -107967.4245 5885.4022 0.0000 0.0000 0.0000 -89165.0246 0.0000 -89165.0246 -89165.0246 0.0000 -1527.4135 -1569.2380 389376.0663 -1527.4135 -1569.2380 PRESSURE: 1706 -1564.67 2.36147 -1.36125 2.36147 -1522.27 43.8575 -1.36125 43.8575 -1497.58 GPRESSURE: 1706 -1626.34 -6.1162 7.47484 -6.60822 -1578.04 48.5112 -4.49948 43.5818 -1537.74 ENERGY: 1706 3065.6821 4108.1618 5732.9747 12.9538 -107983.7087 5878.4896 0.0000 0.0000 0.0000 -89185.4467 0.0000 -89185.4467 -89185.4467 0.0000 -1528.1757 -1580.7057 389376.0663 -1528.1757 -1580.7057 PRESSURE: 1707 -1614.3 -0.404707 -0.738365 -0.404707 -1516.14 41.8748 -0.738365 41.8748 -1482.84 GPRESSURE: 1707 -1693.02 -10.3336 5.42226 -7.81391 -1592.8 43.1094 -5.00496 39.0481 -1530.31 ENERGY: 1707 3100.7706 4118.7078 5732.6699 13.1940 -108016.0677 5866.9502 0.0000 0.0000 0.0000 -89183.7752 0.0000 -89183.7752 -89183.7752 0.0000 -1537.7607 -1605.3751 389376.0663 -1537.7607 -1605.3751 LINE MINIMIZER BRACKET: DX 0.000450431 0.000900863 DU -20.4222 1.67153 DUDX -60698.5 -29407.5 33140.7 PRESSURE: 1708 -1586.33 0.99126 -1.13371 0.99126 -1518.14 42.7719 -1.13371 42.7719 -1489.37 GPRESSURE: 1708 -1657.07 -8.17703 6.41039 -7.23771 -1584.84 45.8251 -4.82685 41.3006 -1533.95 ENERGY: 1708 3077.2542 4111.4882 5732.7955 13.0197 -107998.8998 5872.6852 0.0000 0.0000 0.0000 -89191.6571 0.0000 -89191.6571 -89191.6571 0.0000 -1531.2808 -1591.9545 389376.0663 -1531.2808 -1591.9545 LINE MINIMIZER BRACKET: DX 0.000423698 0.000477165 DU -6.21034 7.88187 DUDX -29407.5 14.1529 33140.7 LINE MINIMIZER REDUCING GRADIENT FROM 135273 TO 135.273 PRESSURE: 1709 -1590.03 -10.1431 0.588487 -10.1431 -1550.91 49.4386 0.588487 49.4386 -1531.08 GPRESSURE: 1709 -1636.9 -14.4653 7.52534 -12.5659 -1592.79 50.2948 -1.69995 45.8984 -1549.98 ENERGY: 1709 3074.8961 4114.0556 5732.4788 13.1178 -108034.5713 5865.2284 0.0000 0.0000 0.0000 -89234.7947 0.0000 -89234.7947 -89234.7947 0.0000 -1557.3429 -1593.2215 389376.0663 -1557.3429 -1593.2215 PRESSURE: 1710 -1598.95 -21.3375 2.08232 -21.3375 -1587.76 56.2497 2.08232 56.2497 -1576.87 GPRESSURE: 1710 -1617.38 -20.7979 8.46555 -17.9303 -1600.48 54.8669 1.24193 50.5945 -1565.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 3084.6387 4120.3927 5732.2492 13.2763 -108070.3226 5859.2554 0.0000 0.0000 0.0000 -89260.5102 0.0000 -89260.5102 -89260.5102 0.0000 -1587.8610 -1594.6072 389376.0663 -1587.8610 -1594.6072 PRESSURE: 1711 -1632.56 -43.8654 4.59526 -43.8654 -1673.29 70.141 4.59526 70.141 -1680.17 GPRESSURE: 1711 -1580.4 -33.53 10.0186 -28.7365 -1614.68 64.1641 6.7749 60.1095 -1597.31 ENERGY: 1711 3140.5057 4144.3418 5732.0530 13.7716 -108141.7413 5851.6900 0.0000 0.0000 0.0000 -89259.3792 0.0000 -89259.3792 -89259.3792 0.0000 -1662.0060 -1597.4598 389376.0663 -1662.0060 -1597.4598 LINE MINIMIZER BRACKET: DX 0.000383561 0.000767122 DU -25.7154 1.13095 DUDX -89686.9 -44128.5 46969.9 PRESSURE: 1712 -1612.56 -32.2742 3.40478 -32.2742 -1627.17 62.9368 3.40478 62.9368 -1624.83 GPRESSURE: 1712 -1599.11 -27.0033 9.30357 -23.2118 -1607.54 59.3482 4.0072 55.1872 -1581.17 ENERGY: 1712 3105.6045 4130.1059 5732.1105 13.4865 -108104.8648 5854.8707 0.0000 0.0000 0.0000 -89268.6867 0.0000 -89268.6867 -89268.6867 0.0000 -1621.5216 -1595.9423 389376.0663 -1621.5216 -1595.9423 LINE MINIMIZER BRACKET: DX 0.000371161 0.000395961 DU -8.17651 9.30747 DUDX -44128.5 -54.5634 46969.9 LINE MINIMIZER REDUCING GRADIENT FROM 98477.8 TO 98.4778 PRESSURE: 1713 -1652.93 -27.4118 -3.98006 -27.4118 -1627.65 59.9747 -3.98006 59.9747 -1630.68 GPRESSURE: 1713 -1643.88 -23.4145 -1.31586 -20.4349 -1613.85 58.3517 -4.06034 54.3413 -1595.1 ENERGY: 1713 3094.7116 4128.6872 5731.6778 13.4093 -108120.2754 5850.2563 0.0000 0.0000 0.0000 -89301.5331 0.0000 -89301.5331 -89301.5331 0.0000 -1637.0866 -1617.6097 389376.0663 -1637.0866 -1617.6097 PRESSURE: 1714 -1699.47 -22.3394 -11.4304 -22.3394 -1631.63 56.9212 -11.4304 56.9212 -1639.89 GPRESSURE: 1714 -1691.18 -19.6444 -11.8921 -17.5124 -1619.99 57.3056 -12.0801 53.4308 -1608.96 ENERGY: 1714 3099.5956 4130.4441 5731.2962 13.3674 -108135.6534 5846.8607 0.0000 0.0000 0.0000 -89314.0895 0.0000 -89314.0895 -89314.0895 0.0000 -1656.9969 -1640.0396 389376.0663 -1656.9969 -1640.0396 PRESSURE: 1715 -1811.4 -11.7773 -26.5251 -11.7773 -1650.13 50.4959 -26.5251 50.4959 -1668.42 GPRESSURE: 1715 -1793.62 -11.7545 -32.936 -11.4367 -1631.82 55.0143 -28.0294 51.374 -1636.5 ENERGY: 1715 3156.5824 4143.6182 5730.6842 13.3958 -108166.4687 5843.7487 0.0000 0.0000 0.0000 -89278.4393 0.0000 -89278.4393 -89278.4393 0.0000 -1709.9846 -1687.3141 389376.0663 -1709.9846 -1687.3141 LINE MINIMIZER BRACKET: DX 0.000436534 0.000873069 DU -12.5564 35.6502 DUDX -52050.9 -5607.26 87388 PRESSURE: 1716 -1709.57 -21.3106 -12.9243 -21.3106 -1632.88 56.2851 -12.9243 56.2851 -1642.14 GPRESSURE: 1716 -1700.98 -18.8778 -14.0005 -16.9218 -1621.23 57.0753 -13.6763 53.2244 -1611.73 ENERGY: 1716 3102.4631 4131.1794 5731.2260 13.3634 -108138.7574 5846.3282 0.0000 0.0000 0.0000 -89314.1974 0.0000 -89314.1974 -89314.1974 0.0000 -1661.5320 -1644.6489 389376.0663 -1661.5320 -1644.6489 LINE MINIMIZER BRACKET: DX 8.73069e-05 0.000785762 DU -0.107909 35.7581 DUDX -5607.26 3684.65 87388 PRESSURE: 1717 -1705.75 -21.7102 -12.3633 -21.7102 -1632.38 56.5132 -12.3633 56.5132 -1641.29 GPRESSURE: 1717 -1697.29 -19.1794 -13.2096 -17.157 -1620.75 57.1514 -13.0761 53.2915 -1610.69 ENERGY: 1717 3101.3157 4130.8890 5731.2520 13.3647 -108137.5880 5846.5218 0.0000 0.0000 0.0000 -89314.2447 0.0000 -89314.2447 -89314.2447 0.0000 -1659.8063 -1642.9122 389376.0663 -1659.8063 -1642.9122 LINE MINIMIZER BRACKET: DX 5.46184e-05 3.26884e-05 DU -0.155154 0.0472444 DUDX -5607.26 205.59 3684.65 PRESSURE: 1718 -1705.12 -21.7749 -12.2711 -21.7749 -1632.31 56.5529 -12.2711 56.5529 -1641.14 GPRESSURE: 1718 -1696.68 -19.2278 -13.0794 -17.1938 -1620.69 57.1651 -12.9778 53.3041 -1610.52 ENERGY: 1718 3101.1326 4130.8423 5731.2564 13.3649 -108137.3984 5846.5548 0.0000 0.0000 0.0000 -89314.2473 0.0000 -89314.2473 -89314.2473 0.0000 -1659.5262 -1642.6284 389376.0663 -1659.5262 -1642.6284 LINE MINIMIZER BRACKET: DX 4.91566e-05 5.46184e-06 DU -0.157828 0.00267448 DUDX -5607.26 -375.66 205.59 PRESSURE: 1719 -1705.26 -21.7602 -12.2942 -21.7602 -1632.33 56.5441 -12.2942 56.5441 -1641.17 GPRESSURE: 1719 -1696.81 -19.2164 -13.1107 -17.1851 -1620.7 57.1622 -13.0022 53.3012 -1610.56 ENERGY: 1719 3101.1721 4130.8524 5731.2555 13.3649 -108137.4412 5846.5476 0.0000 0.0000 0.0000 -89314.2487 0.0000 -89314.2487 -89314.2487 0.0000 -1659.5885 -1642.6917 389376.0663 -1659.5885 -1642.6917 LINE MINIMIZER BRACKET: DX 1.18556e-06 4.27628e-06 DU -0.00130626 0.00398074 DUDX -375.66 -249.492 205.59 PRESSURE: 1720 -1705.31 -21.7546 -12.3002 -21.7546 -1632.34 56.5411 -12.3002 56.5411 -1641.18 GPRESSURE: 1720 -1696.86 -19.2124 -13.12 -17.1818 -1620.71 57.1612 -13.0087 53.3003 -1610.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 3101.1872 4130.8562 5731.2551 13.3649 -108137.4560 5846.5449 0.0000 0.0000 0.0000 -89314.2477 0.0000 -89314.2477 -89314.2477 0.0000 -1659.6108 -1642.7142 389376.0663 -1659.6108 -1642.7142 LINE MINIMIZER BRACKET: DX 1.18556e-06 4.5193e-07 DU -0.00130626 0.000990243 DUDX -375.66 -249.492 -201.398 PRESSURE: 1721 -1705.26 -21.7602 -12.2942 -21.7602 -1632.33 56.5441 -12.2942 56.5441 -1641.17 GPRESSURE: 1721 -1696.81 -19.2164 -13.1107 -17.1851 -1620.7 57.1621 -13.0022 53.3012 -1610.56 ENERGY: 1721 3101.1721 4130.8524 5731.2555 13.3649 -108137.4412 5846.5476 0.0000 0.0000 0.0000 -89314.2487 0.0000 -89314.2487 -89314.2487 0.0000 -1659.5885 -1642.6917 389376.0663 -1659.5885 -1642.6917 LINE MINIMIZER REDUCING GRADIENT FROM 90835.7 TO 90.8357 PRESSURE: 1722 -1664.58 -22.7087 -10.3103 -22.7087 -1618.6 52.7547 -10.3103 52.7547 -1615.1 GPRESSURE: 1722 -1677.27 -23.9206 -13.3549 -22.2663 -1628.57 53.163 -11.8983 50.1937 -1610.97 ENERGY: 1722 3084.3038 4121.8178 5730.6376 13.1785 -108136.5526 5842.6512 0.0000 0.0000 0.0000 -89343.9639 0.0000 -89343.9639 -89343.9639 0.0000 -1632.7605 -1638.9404 389376.0663 -1632.7605 -1638.9404 PRESSURE: 1723 -1627.94 -23.6548 -8.13927 -23.6548 -1607.78 48.9582 -8.13927 48.9582 -1591.86 GPRESSURE: 1723 -1658.7 -28.5672 -13.3782 -27.2948 -1636.24 49.1993 -10.5669 47.13 -1611.25 ENERGY: 1723 3076.8431 4115.3947 5730.0966 13.1328 -108135.6111 5839.6777 0.0000 0.0000 0.0000 -89360.4662 0.0000 -89360.4662 -89360.4662 0.0000 -1609.1952 -1635.3991 389376.0663 -1609.1952 -1635.3991 PRESSURE: 1724 -1567.35 -25.3959 -3.09544 -25.3959 -1594.68 41.7138 -3.09544 41.7138 -1554.41 GPRESSURE: 1724 -1625.02 -37.5143 -12.6367 -37.0541 -1650.85 41.7204 -7.09373 41.4934 -1611.93 ENERGY: 1724 3090.0829 4110.3256 5729.2488 13.4493 -108133.8371 5836.4606 0.0000 0.0000 0.0000 -89354.2697 0.0000 -89354.2697 -89354.2697 0.0000 -1572.1455 -1629.2638 389376.0663 -1572.1455 -1629.2638 LINE MINIMIZER BRACKET: DX 0.000399467 0.000798935 DU -16.5024 6.19646 DUDX -57839.7 -24952.7 40520.7 PRESSURE: 1725 -1602.87 -24.3582 -6.2859 -24.3582 -1601.52 46.1283 -6.2859 46.1283 -1576.24 GPRESSURE: 1725 -1645.34 -32.0523 -13.1827 -31.0816 -1642.02 46.2631 -9.32991 44.8883 -1611.58 ENERGY: 1725 3077.4676 4112.2419 5729.7361 13.1903 -108134.9873 5838.0236 0.0000 0.0000 0.0000 -89364.3277 0.0000 -89364.3277 -89364.3277 0.0000 -1593.5451 -1632.9787 389376.0663 -1593.5451 -1632.9787 LINE MINIMIZER BRACKET: DX 0.000304745 0.00049419 DU -3.86153 10.058 DUDX -24952.7 66.2442 40520.7 LINE MINIMIZER REDUCING GRADIENT FROM 76523.1 TO 76.5231 PRESSURE: 1726 -1632.12 -20.9396 -7.22603 -20.9396 -1620.73 51.6385 -7.22603 51.6385 -1601.12 GPRESSURE: 1726 -1663.37 -26.3731 -13.8382 -27.2107 -1647.28 52.2729 -10.2854 51.149 -1627.68 ENERGY: 1726 3072.9749 4108.0610 5729.2834 13.3160 -108149.6755 5837.4122 0.0000 0.0000 0.0000 -89388.6280 0.0000 -89388.6280 -89388.6280 0.0000 -1617.9915 -1646.1101 389376.0663 -1617.9915 -1646.1101 PRESSURE: 1727 -1664.77 -17.4343 -7.98321 -17.4343 -1642.56 57.2259 -7.98321 57.2259 -1628.71 GPRESSURE: 1727 -1682.38 -20.5516 -14.348 -23.2067 -1652.8 58.3708 -11.0912 57.4941 -1644.19 ENERGY: 1727 3077.4381 4106.0320 5728.8898 13.5249 -108164.4045 5837.4781 0.0000 0.0000 0.0000 -89401.0417 0.0000 -89401.0417 -89401.0417 0.0000 -1645.3469 -1659.7914 389376.0663 -1645.3469 -1659.7914 PRESSURE: 1728 -1740.13 -10.5608 -9.2494 -10.5608 -1693.22 68.5885 -9.2494 68.5885 -1692.03 GPRESSURE: 1728 -1723.21 -8.88029 -15.2267 -15.2477 -1663.75 70.756 -12.5419 70.4249 -1678.39 ENERGY: 1728 3113.2578 4108.4515 5728.2806 14.1917 -108193.6610 5839.6491 0.0000 0.0000 0.0000 -89389.8304 0.0000 -89389.8304 -89389.8304 0.0000 -1708.4585 -1688.4504 389376.0663 -1708.4585 -1688.4504 LINE MINIMIZER BRACKET: DX 0.000395978 0.000791957 DU -12.4137 11.2113 DUDX -46344.1 -16133.5 44398.7 PRESSURE: 1729 -1683.54 -15.6338 -8.38609 -15.6338 -1655.04 60.1914 -8.38609 60.1914 -1644.5 GPRESSURE: 1729 -1692.89 -17.4942 -14.6335 -21.1309 -1655.63 61.6042 -11.5311 60.8706 -1653.13 ENERGY: 1729 3083.4730 4105.8314 5728.7043 13.6700 -108172.1867 5837.7901 0.0000 0.0000 0.0000 -89402.7178 0.0000 -89402.7178 -89402.7178 0.0000 -1661.0253 -1667.2178 389376.0663 -1661.0253 -1667.2178 LINE MINIMIZER BRACKET: DX 0.000210912 0.000581045 DU -1.67608 12.8874 DUDX -16133.5 -28.2174 44398.7 LINE MINIMIZER REDUCING GRADIENT FROM 68808.5 TO 68.8085 PRESSURE: 1730 -1710.12 -24.747 -13.4732 -24.747 -1683.03 54.7298 -13.4732 54.7298 -1660.61 GPRESSURE: 1730 -1695.02 -23.3287 -18.8101 -28.0862 -1658.6 57.4203 -17.8916 56.677 -1649.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 3087.1303 4102.3264 5728.2358 13.6248 -108193.0786 5837.2479 0.0000 0.0000 0.0000 -89424.5134 0.0000 -89424.5134 -89424.5134 0.0000 -1684.5834 -1667.7579 389376.0663 -1684.5834 -1667.7579 PRESSURE: 1731 -1739.33 -33.5994 -18.5537 -33.5994 -1713.03 49.285 -18.5537 49.285 -1678.87 GPRESSURE: 1731 -1697.7 -28.9061 -22.9551 -34.7851 -1661.55 53.2647 -24.2223 52.5112 -1646.39 ENERGY: 1731 3097.0235 4100.6447 5727.8066 13.6003 -108213.9360 5837.2188 0.0000 0.0000 0.0000 -89437.6422 0.0000 -89437.6422 -89437.6422 0.0000 -1710.4098 -1668.5489 389376.0663 -1710.4098 -1668.5489 PRESSURE: 1732 -1805.64 -50.9741 -28.531 -50.9741 -1779.34 38.8076 -28.531 38.8076 -1722.22 GPRESSURE: 1732 -1704.68 -39.7442 -30.9989 -47.8765 -1667.63 45.3996 -36.6284 44.6293 -1640.87 ENERGY: 1732 3135.5348 4102.7537 5727.0675 13.6135 -108255.7414 5838.6943 0.0000 0.0000 0.0000 -89438.0777 0.0000 -89438.0777 -89438.0777 0.0000 -1769.0647 -1671.0574 389376.0663 -1769.0647 -1671.0574 PRESSURE: 1733 -1969.36 -83.6528 -48.0239 -83.6528 -1937.26 18.9761 -48.0239 18.9761 -1835.78 GPRESSURE: 1733 -1724.58 -59.3577 -46.3929 -72.0314 -1680.67 30.9458 -60.7274 30.1388 -1633.37 ENERGY: 1733 3287.6245 4128.8789 5726.0705 13.8950 -108339.4284 5847.7539 0.0000 0.0000 0.0000 -89335.2056 0.0000 -89335.2056 -89335.2056 0.0000 -1914.1320 -1679.5397 389376.0663 -1914.1320 -1679.5397 LINE MINIMIZER BRACKET: DX 0.00075877 0.00151754 DU -0.435423 102.872 DUDX -23278.8 22294.3 113666 PRESSURE: 1734 -1771.98 -42.5922 -23.6442 -42.5922 -1745.96 43.8903 -23.6442 43.8903 -1700.01 GPRESSURE: 1734 -1700.98 -34.5473 -27.0679 -41.5794 -1664.62 49.2013 -30.5686 48.4377 -1643.45 ENERGY: 1734 3113.6418 4100.8139 5727.4079 13.5966 -108235.3553 5837.7200 0.0000 0.0000 0.0000 -89442.1750 0.0000 -89442.1750 -89442.1750 0.0000 -1739.3134 -1669.6850 389376.0663 -1739.3134 -1669.6850 LINE MINIMIZER BRACKET: DX 0.000388905 0.000369865 DU -4.53282 4.0974 DUDX -23278.8 72.4958 22294.3 PRESSURE: 1735 -1768.59 -41.6963 -23.131 -41.6963 -1742.53 44.4222 -23.131 44.4222 -1697.77 GPRESSURE: 1735 -1700.63 -33.986 -26.653 -40.9033 -1664.28 49.5988 -29.9309 48.8376 -1643.71 ENERGY: 1735 3111.6848 4100.7107 5727.4459 13.5960 -108233.1937 5837.6457 0.0000 0.0000 0.0000 -89442.1106 0.0000 -89442.1106 -89442.1106 0.0000 -1736.2945 -1669.5391 389376.0663 -1736.2945 -1669.5391 LINE MINIMIZER BRACKET: DX 3.88905e-05 0.000369865 DU -0.0644371 4.0974 DUDX -2263.48 72.4958 22294.3 PRESSURE: 1736 -1771.65 -42.5071 -23.5942 -42.5071 -1745.62 43.9379 -23.5942 43.9379 -1699.78 GPRESSURE: 1736 -1700.96 -34.4955 -27.0275 -41.5162 -1664.59 49.2354 -30.5062 48.472 -1643.48 ENERGY: 1736 3113.4432 4100.8027 5727.4117 13.5966 -108235.1447 5837.7123 0.0000 0.0000 0.0000 -89442.1783 0.0000 -89442.1783 -89442.1783 0.0000 -1739.0159 -1669.6757 389376.0663 -1739.0159 -1669.6757 LINE MINIMIZER BRACKET: DX 3.50015e-05 3.88905e-06 DU -0.0676443 0.00320716 DUDX -2263.48 -161.119 72.4958 PRESSURE: 1737 -1771.68 -42.516 -23.5993 -42.516 -1745.65 43.9326 -23.5993 43.9326 -1699.81 GPRESSURE: 1737 -1700.96 -34.5011 -27.0316 -41.5229 -1664.6 49.2314 -30.5126 48.468 -1643.47 ENERGY: 1737 3113.4630 4100.8038 5727.4113 13.5966 -108235.1661 5837.7131 0.0000 0.0000 0.0000 -89442.1783 0.0000 -89442.1783 -89442.1783 0.0000 -1739.0460 -1669.6770 389376.0663 -1739.0460 -1669.6770 LINE MINIMIZER BRACKET: DX 3.88905e-07 3.50015e-06 DU -5.67085e-05 0.00326386 DUDX -161.119 -137.761 72.4958 PRESSURE: 1738 -1771.71 -42.524 -23.6039 -42.524 -1745.68 43.9277 -23.6039 43.9277 -1699.83 GPRESSURE: 1738 -1700.96 -34.5061 -27.0354 -41.5289 -1664.6 49.2278 -30.5183 48.4644 -1643.47 ENERGY: 1738 3113.4809 4100.8048 5727.4109 13.5966 -108235.1854 5837.7138 0.0000 0.0000 0.0000 -89442.1784 0.0000 -89442.1784 -89442.1784 0.0000 -1739.0730 -1669.6781 389376.0663 -1739.0730 -1669.6781 LINE MINIMIZER BRACKET: DX 3.50015e-07 3.15013e-06 DU -7.18812e-05 0.00333575 DUDX -137.761 -116.738 72.4958 PRESSURE: 1739 -1771.74 -42.5304 -23.6075 -42.5304 -1745.71 43.9266 -23.6075 43.9266 -1699.84 GPRESSURE: 1739 -1700.97 -34.5098 -27.0381 -41.5336 -1664.6 49.2278 -30.5229 48.4643 -1643.47 ENERGY: 1739 3113.4969 4100.8057 5727.4106 13.5966 -108235.2004 5837.7144 0.0000 0.0000 0.0000 -89442.1761 0.0000 -89442.1761 -89442.1761 0.0000 -1739.0951 -1669.6768 389376.0663 -1739.0951 -1669.6768 LINE MINIMIZER BRACKET: DX 3.50015e-07 3.15013e-07 DU -7.18812e-05 0.00229803 DUDX -137.761 -116.738 -97.8065 PRESSURE: 1740 -1771.71 -42.524 -23.6039 -42.524 -1745.68 43.9277 -23.6039 43.9277 -1699.83 GPRESSURE: 1740 -1700.96 -34.5061 -27.0354 -41.5289 -1664.6 49.2278 -30.5183 48.4644 -1643.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 3113.4809 4100.8048 5727.4109 13.5966 -108235.1854 5837.7138 0.0000 0.0000 0.0000 -89442.1784 0.0000 -89442.1784 -89442.1784 0.0000 -1739.0730 -1669.6781 389376.0663 -1739.0730 -1669.6781 LINE MINIMIZER REDUCING GRADIENT FROM 62198.3 TO 62.1983 PRESSURE: 1741 -1759.44 -32.0496 -22.4179 -32.0496 -1732.47 53.3338 -22.4179 53.3338 -1688.14 GPRESSURE: 1741 -1701.53 -26.0667 -22.4477 -32.0275 -1668.88 56.1054 -26.7369 56.1837 -1641.97 ENERGY: 1741 3104.5002 4094.3109 5726.6120 13.3201 -108251.7559 5838.3027 0.0000 0.0000 0.0000 -89474.7101 0.0000 -89474.7101 -89474.7101 0.0000 -1726.6826 -1670.7941 389376.0663 -1726.6826 -1670.7941 PRESSURE: 1742 -1755.8 -21.3074 -21.2083 -21.3074 -1726.62 63.0381 -21.2083 63.0381 -1683.58 GPRESSURE: 1742 -1703.38 -17.2268 -17.6813 -22.1923 -1673.18 63.19 -22.7776 64.0854 -1640.74 ENERGY: 1742 3115.0317 4092.8376 5725.9336 13.1490 -108268.2379 5840.6232 0.0000 0.0000 0.0000 -89480.6629 0.0000 -89480.6629 -89480.6629 0.0000 -1721.9996 -1672.4332 389376.0663 -1721.9996 -1672.4332 PRESSURE: 1743 -1773.89 1.3033 -18.9117 1.3033 -1737.06 83.0874 -18.9117 83.0874 -1695.51 GPRESSURE: 1743 -1710.41 2.00432 -7.80947 -1.1619 -1681.88 77.7315 -14.522 80.2301 -1638.74 ENERGY: 1743 3194.4968 4105.0280 5724.9326 13.1210 -108300.7018 5850.4893 0.0000 0.0000 0.0000 -89412.6340 0.0000 -89412.6340 -89412.6340 0.0000 -1735.4848 -1677.0104 389376.0663 -1735.4848 -1677.0104 LINE MINIMIZER BRACKET: DX 0.000735023 0.00147005 DU -5.95275 68.0289 DUDX -26001.6 10167.3 82490.2 PRESSURE: 1744 -1755.96 -24.3077 -21.5565 -24.3077 -1727.55 60.2941 -21.5565 60.2941 -1684.16 GPRESSURE: 1744 -1702.75 -19.7109 -19.0367 -24.9464 -1672.02 61.1827 -23.9049 61.8549 -1641.08 ENERGY: 1744 3110.1433 4092.7423 5726.1103 13.1861 -108263.6854 5839.8031 0.0000 0.0000 0.0000 -89481.7002 0.0000 -89481.7002 -89481.7002 0.0000 -1722.5549 -1671.9504 389376.0663 -1722.5549 -1671.9504 LINE MINIMIZER BRACKET: DX 0.000530457 0.000204566 DU -6.99004 1.0373 DUDX -26001.6 102.876 10167.3 PRESSURE: 1745 -1756.11 -25.0978 -21.6502 -25.0978 -1727.85 59.5988 -21.6502 59.5988 -1684.39 GPRESSURE: 1745 -1702.6 -20.3643 -19.3901 -25.6709 -1671.68 60.6789 -24.1986 61.2911 -1641.16 ENERGY: 1745 3109.1221 4092.7813 5726.1577 13.1970 -108262.4878 5839.6124 0.0000 0.0000 0.0000 -89481.6172 0.0000 -89481.6172 -89481.6172 0.0000 -1722.7805 -1671.8169 389376.0663 -1722.7805 -1671.8169 LINE MINIMIZER BRACKET: DX 5.30457e-05 0.000204566 DU -0.082943 1.0373 DUDX -2507.01 102.876 10167.3 PRESSURE: 1746 -1755.98 -24.3867 -21.5666 -24.3867 -1727.58 60.2272 -21.5666 60.2272 -1684.18 GPRESSURE: 1746 -1702.74 -19.7765 -19.0733 -25.0187 -1671.99 61.1344 -23.9356 61.8011 -1641.09 ENERGY: 1746 3110.0367 4092.7450 5726.1151 13.1871 -108263.5676 5839.7836 0.0000 0.0000 0.0000 -89481.7000 0.0000 -89481.7000 -89481.7000 0.0000 -1722.5776 -1671.9389 389376.0663 -1722.5776 -1671.9389 LINE MINIMIZER BRACKET: DX 5.30457e-06 0.000204566 DU -0.000132456 1.0373 DUDX -158.1 102.876 10167.3 LINE MINIMIZER REDUCING GRADIENT FROM 56857.2 TO 56.8572 PRESSURE: 1747 -1713.64 -30.9378 -22.4738 -30.9378 -1677.41 50.11 -22.4738 50.11 -1639.2 GPRESSURE: 1747 -1704.18 -31.6598 -23.3937 -35.2632 -1663.71 54.1806 -29.0515 54.5998 -1635.05 ENERGY: 1747 3092.1033 4087.0527 5725.4062 13.0267 -108267.0006 5840.1806 0.0000 0.0000 0.0000 -89509.2311 0.0000 -89509.2311 -89509.2311 0.0000 -1676.7512 -1667.6441 389376.0663 -1676.7512 -1667.6441 PRESSURE: 1748 -1679.94 -36.5903 -23.2552 -36.5903 -1633.76 40.4126 -23.2552 40.4126 -1600.48 GPRESSURE: 1748 -1708.03 -42.5639 -27.5562 -44.5689 -1655.95 47.6716 -34.0131 47.8567 -1629.34 ENERGY: 1748 3093.7462 4085.9793 5724.8353 13.0754 -108270.2551 5842.0931 0.0000 0.0000 0.0000 -89510.5258 0.0000 -89510.5258 -89510.5258 0.0000 -1638.0596 -1664.4407 389376.0663 -1638.0596 -1664.4407 PRESSURE: 1749 -1639 -45.535 -24.0489 -45.535 -1566.61 22.2726 -24.0489 22.2726 -1542.15 GPRESSURE: 1749 -1723.63 -61.722 -34.994 -60.6818 -1642.65 35.9941 -43.0575 35.7033 -1619.22 ENERGY: 1749 3155.9981 4097.5461 5724.1004 13.8146 -108276.6687 5850.3933 0.0000 0.0000 0.0000 -89434.8161 0.0000 -89434.8161 -89434.8161 0.0000 -1582.5902 -1661.8323 389376.0663 -1582.5902 -1661.8323 LINE MINIMIZER BRACKET: DX 0.000712011 0.00142402 DU -1.29468 75.7097 DUDX -20177.6 16500.3 89921.6 PRESSURE: 1750 -1694.05 -34.1361 -22.9193 -34.1361 -1652.59 44.7245 -22.9193 44.7245 -1617.11 GPRESSURE: 1750 -1705.99 -37.7569 -25.7049 -40.4741 -1659.36 50.538 -31.7956 50.8342 -1631.84 TIMING: 1750 CPU: 288.375, 0.157448/step Wall: 288.375, 0.157448/step, 0.098405 hours remaining, 2581.554688 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: 1750 3090.5798 4085.8934 5725.0754 13.0274 -108268.7944 5841.0455 0.0000 0.0000 0.0000 -89513.1728 0.0000 -89513.1728 -89513.1728 0.0000 -1654.5838 -1665.7279 389376.0663 -1654.5838 -1665.7279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750 LINE MINIMIZER BRACKET: DX 0.000391343 0.000320668 DU -3.94173 2.64705 DUDX -20177.6 -19.5098 16500.3 LINE MINIMIZER REDUCING GRADIENT FROM 61297.6 TO 61.2976 WRITING COORDINATES TO DCD FILE AT STEP 1750 WRITING COORDINATES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART COORDINATES The last position output (seq=1750) takes 0.006 seconds, 2582.637 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1751 -1684.34 -25.3086 -14.6225 -25.3086 -1650.92 47.2324 -14.6225 47.2324 -1611.1 GPRESSURE: 1751 -1704.2 -30.541 -17.7004 -31.7886 -1663.06 51.7847 -25.2599 53.0345 -1631.34 ENERGY: 1751 3086.0167 4086.0013 5724.4026 13.2527 -108294.0477 5844.5983 0.0000 0.0000 0.0000 -89539.7761 0.0000 -89539.7761 -89539.7761 0.0000 -1648.7873 -1666.2011 389376.0663 -1648.7873 -1666.2011 PRESSURE: 1752 -1684.64 -16.2498 -6.22382 -16.2498 -1655.8 49.779 -6.22382 49.779 -1611.23 GPRESSURE: 1752 -1705.39 -22.9599 -9.53018 -22.7868 -1666.77 53.1405 -18.5993 55.3475 -1630.71 ENERGY: 1752 3100.3640 4090.9289 5723.8749 13.6683 -108319.3524 5849.7400 0.0000 0.0000 0.0000 -89540.7764 0.0000 -89540.7764 -89540.7764 0.0000 -1650.5577 -1667.6203 389376.0663 -1650.5577 -1667.6203 PRESSURE: 1753 -1714.94 2.48942 10.8027 2.48942 -1685.12 54.611 10.8027 54.611 -1629.81 GPRESSURE: 1753 -1716.24 -6.73465 7.20549 -3.92922 -1674.13 55.8072 -5.06042 59.954 -1628.89 ENERGY: 1753 3185.5195 4115.4328 5723.2617 15.0509 -108370.0617 5864.9225 0.0000 0.0000 0.0000 -89465.8744 0.0000 -89465.8744 -89465.8744 0.0000 -1676.6203 -1673.0859 389376.0663 -1676.6203 -1673.0859 LINE MINIMIZER BRACKET: DX 0.000643539 0.00128708 DU -1.00027 74.902 DUDX -21439.3 18410.8 98196.2 PRESSURE: 1754 -1683.28 -20.447 -10.0616 -20.447 -1652.78 48.6157 -10.0616 48.6157 -1610.4 GPRESSURE: 1754 -1704.49 -26.4919 -13.2687 -26.9687 -1665.1 52.5173 -21.6353 54.2814 -1631.01 ENERGY: 1754 3091.4040 4088.0550 5724.1000 13.4534 -108307.6935 5847.1701 0.0000 0.0000 0.0000 -89543.5109 0.0000 -89543.5109 -89543.5109 0.0000 -1648.8178 -1666.8665 389376.0663 -1648.8178 -1666.8665 LINE MINIMIZER BRACKET: DX 0.00034682 0.000296719 DU -3.73474 2.73447 DUDX -21439.3 36.3526 18410.8 LINE MINIMIZER REDUCING GRADIENT FROM 46599.2 TO 46.5992 PRESSURE: 1755 -1712.04 -29.0485 -15.8648 -29.0485 -1683.89 50.7921 -15.8648 50.7921 -1654.93 GPRESSURE: 1755 -1705.9 -34.4504 -16.4789 -32.9703 -1669.73 49.325 -25.0097 52.8694 -1647.16 ENERGY: 1755 3098.1511 4093.5220 5723.4392 13.7142 -108344.0845 5850.4040 0.0000 0.0000 0.0000 -89564.8539 0.0000 -89564.8539 -89564.8539 0.0000 -1683.6193 -1674.2639 389376.0663 -1683.6193 -1674.2639 PRESSURE: 1756 -1748.6 -37.0604 -21.4884 -37.0604 -1720.32 53.107 -21.4884 53.107 -1704.69 GPRESSURE: 1756 -1709.94 -41.933 -19.4486 -38.5347 -1674.15 46.1609 -28.1321 51.4971 -1663.52 ENERGY: 1756 3121.9205 4103.2583 5722.8580 14.0101 -108380.5651 5854.8320 0.0000 0.0000 0.0000 -89563.6862 0.0000 -89563.6862 -89563.6862 0.0000 -1724.5385 -1682.5359 389376.0663 -1724.5385 -1682.5359 LINE MINIMIZER BRACKET: DX 0.000699054 0.000699054 DU -21.343 1.16763 DUDX -46599.2 -14408.3 17789.8 PRESSURE: 1757 -1727.41 -32.7449 -18.3965 -32.7449 -1699.52 51.769 -18.3965 51.769 -1676.54 GPRESSURE: 1757 -1707.34 -37.8943 -17.8284 -35.5558 -1671.7 47.862 -26.429 52.2065 -1654.42 ENERGY: 1757 3106.6925 4097.3591 5723.1690 13.8424 -108360.3788 5852.2415 0.0000 0.0000 0.0000 -89567.0744 0.0000 -89567.0744 -89567.0744 0.0000 -1701.1560 -1677.8206 389376.0663 -1701.1560 -1677.8206 LINE MINIMIZER BRACKET: DX 0.000313217 0.000385837 DU -2.22051 3.38814 DUDX -14408.3 16.4676 17789.8 LINE MINIMIZER REDUCING GRADIENT FROM 40065.2 TO 40.0652 PRESSURE: 1758 -1727.01 -31.1134 -17.233 -31.1134 -1697.85 48.6157 -17.233 48.6157 -1670.87 GPRESSURE: 1758 -1710.03 -35.7428 -17.4079 -33.5368 -1673.31 45.6676 -25.8539 49.5999 -1650.56 ENERGY: 1758 3103.3688 4098.0904 5722.7950 13.7792 -108370.1614 5853.5236 0.0000 0.0000 0.0000 -89578.6045 0.0000 -89578.6045 -89578.6045 0.0000 -1698.5783 -1677.9691 389376.0663 -1698.5783 -1677.9691 PRESSURE: 1759 -1728.04 -29.391 -16.0306 -29.391 -1697.34 45.5292 -16.0306 45.5292 -1666.4 GPRESSURE: 1759 -1713.14 -33.5039 -16.9227 -31.4439 -1675.01 43.5326 -25.2164 47.0598 -1646.88 ENERGY: 1759 3103.6295 4099.6703 5722.4387 13.7410 -108379.9730 5855.0426 0.0000 0.0000 0.0000 -89585.4509 0.0000 -89585.4509 -89585.4509 0.0000 -1697.2577 -1678.3446 389376.0663 -1697.2577 -1678.3446 PRESSURE: 1760 -1734.78 -25.4646 -13.4515 -25.4646 -1699.51 39.5131 -13.4515 39.5131 -1660.59 GPRESSURE: 1760 -1721.01 -28.5735 -15.7109 -26.8 -1678.43 39.4105 -23.7107 42.1248 -1639.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 3114.8807 4105.3876 5721.7797 13.7393 -108399.5937 5858.7965 0.0000 0.0000 0.0000 -89585.0099 0.0000 -89585.0099 -89585.0099 0.0000 -1698.2925 -1679.6885 389376.0663 -1698.2925 -1679.6885 LINE MINIMIZER BRACKET: DX 0.000345428 0.000690855 DU -6.84637 0.440979 DUDX -26486.5 -12914.6 14214.9 PRESSURE: 1761 -1730.48 -27.568 -14.8374 -27.568 -1697.87 42.643 -14.8374 42.643 -1663.1 GPRESSURE: 1761 -1716.62 -31.1985 -16.3926 -29.2748 -1676.67 41.5518 -24.5444 44.6923 -1643.4 ENERGY: 1761 3107.2077 4101.9681 5722.1158 13.7279 -108389.3315 5856.7116 0.0000 0.0000 0.0000 -89587.6004 0.0000 -89587.6004 -89587.6004 0.0000 -1697.1495 -1678.8973 389376.0663 -1697.1495 -1678.8973 LINE MINIMIZER BRACKET: DX 0.000329159 0.000361696 DU -2.14954 2.59052 DUDX -12914.6 13.6036 14214.9 LINE MINIMIZER REDUCING GRADIENT FROM 36961 TO 36.961 PRESSURE: 1762 -1711.37 -24.4259 -15.0877 -24.4259 -1687.81 44.4821 -15.0877 44.4821 -1652.52 GPRESSURE: 1762 -1712.48 -27.9928 -16.5963 -26.3176 -1681.61 43.3169 -24.8566 46.2521 -1646.43 ENERGY: 1762 3098.2877 4100.4907 5721.8113 13.6504 -108390.7558 5858.1900 0.0000 0.0000 0.0000 -89598.3257 0.0000 -89598.3257 -89598.3257 0.0000 -1683.9023 -1680.1747 389376.0663 -1683.9023 -1680.1747 PRESSURE: 1763 -1693.45 -21.2416 -15.3717 -21.2416 -1678.87 46.3665 -15.3717 46.3665 -1642.94 GPRESSURE: 1763 -1708.6 -24.7178 -16.8063 -23.292 -1686.77 45.1382 -25.1776 47.861 -1649.6 ENERGY: 1763 3091.7160 4099.6566 5721.5346 13.6262 -108392.2736 5859.8658 0.0000 0.0000 0.0000 -89605.8744 0.0000 -89605.8744 -89605.8744 0.0000 -1671.7513 -1681.6525 389376.0663 -1671.7513 -1681.6525 PRESSURE: 1764 -1660.9 -14.9016 -16.1454 -14.9016 -1663.62 50.1068 -16.1454 50.1068 -1626.49 GPRESSURE: 1764 -1701.36 -18.1168 -17.3611 -17.1938 -1697.01 48.7794 -25.9527 51.0664 -1656.04 ENERGY: 1764 3085.6262 4099.9133 5721.0649 13.7379 -108395.1834 5863.8086 0.0000 0.0000 0.0000 -89611.0324 0.0000 -89611.0324 -89611.0324 0.0000 -1650.3352 -1684.8076 389376.0663 -1650.3352 -1684.8076 PRESSURE: 1765 -1609.73 -2.15931 -18.331 -2.15931 -1645.28 57.3512 -18.331 57.3512 -1605.33 GPRESSURE: 1765 -1689.75 -4.50644 -18.7945 -4.60423 -1718.84 55.9368 -27.8473 57.3403 -1670.31 ENERGY: 1765 3101.7339 4108.0912 5720.4593 14.6053 -108401.5633 5874.0523 0.0000 0.0000 0.0000 -89582.6213 0.0000 -89582.6213 -89582.6213 0.0000 -1620.1123 -1692.9660 389376.0663 -1620.1123 -1692.9660 LINE MINIMIZER BRACKET: DX 0.000669221 0.00133844 DU -5.15802 28.4112 DUDX -17570.7 1830.17 40682.3 PRESSURE: 1766 -1663.93 -15.5447 -16.0638 -15.5447 -1664.98 49.7355 -16.0638 49.7355 -1627.95 GPRESSURE: 1766 -1702.03 -18.7931 -17.3053 -17.8163 -1695.99 48.4172 -25.8765 50.7462 -1655.38 ENERGY: 1766 3085.8116 4099.7723 5721.1068 13.7171 -108394.8837 5863.3789 0.0000 0.0000 0.0000 -89611.0969 0.0000 -89611.0969 -89611.0969 0.0000 -1652.2873 -1684.4647 389376.0663 -1652.2873 -1684.4647 LINE MINIMIZER BRACKET: DX 0.000602299 6.69221e-05 DU -5.22244 0.0644192 DUDX -17570.7 -110.424 1830.17 PRESSURE: 1767 -1663.62 -15.4828 -16.0757 -15.4828 -1664.84 49.7689 -16.0757 49.7689 -1627.8 GPRESSURE: 1767 -1701.96 -18.7277 -17.3146 -17.7568 -1696.09 48.45 -25.8884 50.7747 -1655.44 ENERGY: 1767 3085.7888 4099.7853 5721.1026 13.7191 -108394.9096 5863.4215 0.0000 0.0000 0.0000 -89611.0923 0.0000 -89611.0923 -89611.0923 0.0000 -1652.0864 -1684.4951 389376.0663 -1652.0864 -1684.4951 LINE MINIMIZER BRACKET: DX 0.000602299 6.69221e-06 DU -5.22244 0.00458851 DUDX -17570.7 -110.424 83.6208 PRESSURE: 1768 -1663.89 -15.5401 -16.0681 -15.5401 -1664.97 49.7402 -16.0681 49.7402 -1627.94 GPRESSURE: 1768 -1702.02 -18.7882 -17.3095 -17.812 -1696 48.4218 -25.8806 50.7503 -1655.38 ENERGY: 1768 3085.8093 4099.7736 5721.1064 13.7173 -108394.8836 5863.3832 0.0000 0.0000 0.0000 -89611.0938 0.0000 -89611.0938 -89611.0938 0.0000 -1652.2646 -1684.4651 389376.0663 -1652.2646 -1684.4651 LINE MINIMIZER BRACKET: DX 0.000602299 6.69221e-07 DU -5.22244 0.00308996 DUDX -17570.7 -110.424 -91.014 PRESSURE: 1769 -1663.93 -15.5447 -16.0638 -15.5447 -1664.98 49.7355 -16.0638 49.7355 -1627.95 GPRESSURE: 1769 -1702.03 -18.7931 -17.3053 -17.8163 -1695.99 48.4172 -25.8765 50.7462 -1655.38 ENERGY: 1769 3085.8116 4099.7723 5721.1068 13.7171 -108394.8837 5863.3789 0.0000 0.0000 0.0000 -89611.0969 0.0000 -89611.0969 -89611.0969 0.0000 -1652.2873 -1684.4647 389376.0663 -1652.2873 -1684.4647 LINE MINIMIZER REDUCING GRADIENT FROM 40002.1 TO 40.0021 PRESSURE: 1770 -1681.21 -21.7636 -16.5601 -21.7636 -1669.18 43.6243 -16.5601 43.6243 -1634.87 GPRESSURE: 1770 -1711.95 -26.1746 -16.5777 -23.7342 -1692.76 39.7425 -25.0687 43.0004 -1656.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 3083.8347 4098.9131 5720.5698 13.8670 -108413.1638 5867.7078 0.0000 0.0000 0.0000 -89628.2714 0.0000 -89628.2714 -89628.2714 0.0000 -1661.7547 -1687.0630 389376.0663 -1661.7547 -1687.0630 PRESSURE: 1771 -1703.44 -27.4678 -17.0282 -27.4678 -1677.98 37.872 -17.0282 37.872 -1645.82 GPRESSURE: 1771 -1723.08 -32.993 -15.6973 -29.0998 -1690.44 31.4239 -24.1178 35.6106 -1658.09 ENERGY: 1771 3092.5419 4100.7675 5720.1237 14.1306 -108431.7157 5872.8828 0.0000 0.0000 0.0000 -89631.2691 0.0000 -89631.2691 -89631.2691 0.0000 -1675.7478 -1690.5352 389376.0663 -1675.7478 -1690.5352 PRESSURE: 1772 -1762.4 -37.8834 -18.1067 -37.8834 -1708.45 27.4495 -18.1067 27.4495 -1678.76 GPRESSURE: 1772 -1748.54 -45.4647 -13.7211 -38.696 -1687.55 15.894 -21.9883 21.8975 -1661.85 ENERGY: 1772 3142.0639 4112.6080 5719.5059 15.0007 -108468.8663 5885.7926 0.0000 0.0000 0.0000 -89593.8951 0.0000 -89593.8951 -89593.8951 0.0000 -1716.5352 -1699.3136 389376.0663 -1716.5352 -1699.3136 LINE MINIMIZER BRACKET: DX 0.000609897 0.00121979 DU -2.99779 37.374 DUDX -16520 6986.66 54094.5 PRESSURE: 1773 -1696.43 -25.8681 -16.8994 -25.8681 -1674.96 39.5085 -16.8994 39.5085 -1642.2 GPRESSURE: 1773 -1719.72 -31.0735 -15.977 -27.6048 -1691.07 33.8146 -24.4183 37.7292 -1657.57 ENERGY: 1773 3088.8778 4099.9420 5720.2452 14.0414 -108426.2693 5871.2759 0.0000 0.0000 0.0000 -89631.8870 0.0000 -89631.8870 -89631.8870 0.0000 -1671.1984 -1689.4528 389376.0663 -1671.1984 -1689.4528 LINE MINIMIZER BRACKET: DX 0.000430886 0.000179011 DU -3.61561 0.617821 DUDX -16520 84.2087 6986.66 PRESSURE: 1774 -1694.77 -25.4543 -16.8811 -25.4543 -1674.3 39.912 -16.8811 39.912 -1641.38 GPRESSURE: 1774 -1718.88 -30.5833 -16.0556 -27.2155 -1691.23 34.3994 -24.502 38.2478 -1657.46 ENERGY: 1774 3088.1334 4099.7782 5720.2756 14.0214 -108424.9493 5870.9000 0.0000 0.0000 0.0000 -89631.8407 0.0000 -89631.8407 -89631.8407 0.0000 -1670.1492 -1689.1910 389376.0663 -1670.1492 -1689.1910 LINE MINIMIZER BRACKET: DX 4.30886e-05 0.000179011 DU -0.0462998 0.617821 DUDX -1576.7 84.2087 6986.66 PRESSURE: 1775 -1696.25 -25.826 -16.8963 -25.826 -1674.89 39.5479 -16.8963 39.5479 -1642.12 GPRESSURE: 1775 -1719.63 -31.0229 -15.9833 -27.5651 -1691.08 33.8722 -24.4255 37.7802 -1657.56 ENERGY: 1775 3088.8010 4099.9250 5720.2482 14.0394 -108426.1320 5871.2381 0.0000 0.0000 0.0000 -89631.8803 0.0000 -89631.8803 -89631.8803 0.0000 -1671.0872 -1689.4212 389376.0663 -1671.0872 -1689.4212 LINE MINIMIZER BRACKET: DX 4.30886e-06 0.000179011 DU -0.00666952 0.617821 DUDX -81.8783 84.2087 6986.66 PRESSURE: 1776 -1696.41 -25.8641 -16.8984 -25.8641 -1674.96 39.5123 -16.8984 39.5123 -1642.19 GPRESSURE: 1776 -1719.71 -31.0687 -15.9769 -27.6011 -1691.07 33.8203 -24.4183 37.7343 -1657.57 ENERGY: 1776 3088.8701 4099.9403 5720.2455 14.0412 -108426.2556 5871.2721 0.0000 0.0000 0.0000 -89631.8864 0.0000 -89631.8864 -89631.8864 0.0000 -1671.1873 -1689.4497 389376.0663 -1671.1873 -1689.4497 LINE MINIMIZER BRACKET: DX 4.30886e-07 0.000179011 DU -0.000592309 0.617821 DUDX 67.5954 84.2087 6986.66 PRESSURE: 1777 -1696.43 -25.8681 -16.8994 -25.8681 -1674.96 39.5085 -16.8994 39.5085 -1642.2 GPRESSURE: 1777 -1719.72 -31.0735 -15.977 -27.6048 -1691.07 33.8146 -24.4183 37.7292 -1657.57 ENERGY: 1777 3088.8778 4099.9420 5720.2452 14.0414 -108426.2693 5871.2759 0.0000 0.0000 0.0000 -89631.8870 0.0000 -89631.8870 -89631.8870 0.0000 -1671.1984 -1689.4528 389376.0663 -1671.1984 -1689.4528 LINE MINIMIZER REDUCING GRADIENT FROM 34931.1 TO 34.9311 PRESSURE: 1778 -1724.35 -22.2433 -21.9122 -22.2433 -1709.36 45.89 -21.9122 45.89 -1668.76 GPRESSURE: 1778 -1718.8 -28.4285 -19.8987 -25.0716 -1695.54 43.0895 -27.3017 45.7798 -1657.02 ENERGY: 1778 3097.7811 4100.4379 5719.7166 13.9939 -108455.4186 5875.2616 0.0000 0.0000 0.0000 -89648.2274 0.0000 -89648.2274 -89648.2274 0.0000 -1700.8201 -1690.4531 389376.0663 -1700.8201 -1690.4531 PRESSURE: 1779 -1756.1 -18.4329 -27.1229 -18.4329 -1747.44 52.5057 -27.1229 52.5057 -1698.61 GPRESSURE: 1779 -1718.4 -25.5808 -23.9385 -22.3531 -1700.37 52.5474 -30.2922 54.0245 -1656.57 ENERGY: 1779 3114.7649 4103.0169 5719.2362 13.9614 -108484.7017 5879.9664 0.0000 0.0000 0.0000 -89653.7558 0.0000 -89653.7558 -89653.7558 0.0000 -1734.0476 -1691.7799 389376.0663 -1734.0476 -1691.7799 PRESSURE: 1780 -1830.96 -10.0977 -37.9374 -10.0977 -1834.14 66.4287 -37.9374 66.4287 -1767.95 GPRESSURE: 1780 -1718.99 -19.1376 -32.1584 -16.1753 -1710.59 72.0076 -36.4223 71.0936 -1655.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 3173.0664 4114.3982 5718.4193 13.9425 -108543.3654 5891.5405 0.0000 0.0000 0.0000 -89631.9985 0.0000 -89631.9985 -89631.9985 0.0000 -1811.0166 -1695.1112 389376.0663 -1811.0166 -1695.1112 LINE MINIMIZER BRACKET: DX 0.000624505 0.00124901 DU -5.52839 21.7573 DUDX -17562 -167.485 34716.6 PRESSURE: 1781 -1762.88 -17.6281 -28.1732 -17.6281 -1755.45 53.8713 -28.1732 53.8713 -1704.86 GPRESSURE: 1781 -1718.35 -24.9705 -24.7422 -21.7667 -1701.33 54.4762 -30.8889 55.7131 -1656.38 ENERGY: 1781 3119.1333 4103.7821 5719.1458 13.9567 -108490.5128 5880.9938 0.0000 0.0000 0.0000 -89653.5010 0.0000 -89653.5010 -89653.5010 0.0000 -1741.0647 -1692.0237 389376.0663 -1741.0647 -1692.0237 LINE MINIMIZER BRACKET: DX 0.000624505 0.000124901 DU -5.52839 0.254818 DUDX -17562 -167.485 3314.89 PRESSURE: 1782 -1756.76 -18.3403 -27.2293 -18.3403 -1748.24 52.6486 -27.2293 52.6486 -1699.24 GPRESSURE: 1782 -1718.38 -25.5076 -24.0209 -22.2827 -1700.47 52.7462 -30.353 54.2007 -1656.57 ENERGY: 1782 3115.1871 4103.0897 5719.2270 13.9609 -108485.2853 5880.0679 0.0000 0.0000 0.0000 -89653.7526 0.0000 -89653.7526 -89653.7526 0.0000 -1734.7455 -1691.8062 389376.0663 -1734.7455 -1691.8062 LINE MINIMIZER BRACKET: DX 0.000624505 1.24901e-05 DU -5.52839 0.00325475 DUDX -17562 -167.485 180.72 PRESSURE: 1783 -1756.23 -18.4124 -27.1412 -18.4124 -1747.59 52.5306 -27.1412 52.5306 -1698.73 GPRESSURE: 1783 -1718.39 -25.564 -23.9523 -22.3365 -1700.39 52.583 -30.3016 54.056 -1656.57 ENERGY: 1783 3114.8472 4103.0311 5719.2344 13.9613 -108484.8162 5879.9863 0.0000 0.0000 0.0000 -89653.7559 0.0000 -89653.7559 -89653.7559 0.0000 -1734.1844 -1691.7855 389376.0663 -1734.1844 -1691.7855 LINE MINIMIZER BRACKET: DX 2.4434e-06 1.00467e-05 DU -0.000106926 0.00336168 DUDX -167.485 -99.3665 180.72 PRESSURE: 1784 -1756.29 -18.4053 -27.1526 -18.4053 -1747.67 52.5431 -27.1526 52.5431 -1698.79 GPRESSURE: 1784 -1718.39 -25.5588 -23.9613 -22.3315 -1700.4 52.6008 -30.3088 54.0718 -1656.57 ENERGY: 1784 3114.8861 4103.0378 5719.2335 13.9613 -108484.8695 5879.9956 0.0000 0.0000 0.0000 -89653.7553 0.0000 -89653.7553 -89653.7553 0.0000 -1734.2482 -1691.7875 389376.0663 -1734.2482 -1691.7875 LINE MINIMIZER BRACKET: DX 2.4434e-06 1.1502e-06 DU -0.000106926 0.000665757 DUDX -167.485 -99.3665 -67.2935 PRESSURE: 1785 -1756.23 -18.4124 -27.1412 -18.4124 -1747.59 52.5306 -27.1412 52.5306 -1698.73 GPRESSURE: 1785 -1718.39 -25.564 -23.9523 -22.3365 -1700.39 52.583 -30.3016 54.056 -1656.57 ENERGY: 1785 3114.8472 4103.0311 5719.2344 13.9613 -108484.8162 5879.9863 0.0000 0.0000 0.0000 -89653.7559 0.0000 -89653.7559 -89653.7559 0.0000 -1734.1844 -1691.7855 389376.0663 -1734.1844 -1691.7855 LINE MINIMIZER REDUCING GRADIENT FROM 34077.9 TO 34.0779 PRESSURE: 1786 -1745.08 -19.4884 -28.2859 -19.4884 -1733.83 44.1041 -28.2859 44.1041 -1688.33 GPRESSURE: 1786 -1718.43 -25.7275 -25.3577 -22.7025 -1693.33 43.4349 -29.9022 44.3606 -1651.07 ENERGY: 1786 3109.4692 4097.8477 5718.7036 13.7932 -108493.9996 5885.1553 0.0000 0.0000 0.0000 -89669.0308 0.0000 -89669.0308 -89669.0308 0.0000 -1722.4149 -1687.6091 389376.0663 -1722.4149 -1687.6091 PRESSURE: 1787 -1737.63 -20.2636 -29.7131 -20.2636 -1723.41 35.7812 -29.7131 35.7812 -1680.93 GPRESSURE: 1787 -1719.27 -25.6008 -26.9517 -22.805 -1686.66 34.3948 -29.6894 34.7972 -1645.8 ENERGY: 1787 3111.4574 4094.6427 5718.2318 13.6911 -108503.2969 5890.9530 0.0000 0.0000 0.0000 -89674.3209 0.0000 -89674.3209 -89674.3209 0.0000 -1713.9923 -1683.9109 389376.0663 -1713.9923 -1683.9109 PRESSURE: 1788 -1734.06 -21.1027 -33.1805 -21.1027 -1712.4 19.1375 -33.1805 19.1375 -1675.38 GPRESSURE: 1788 -1723.59 -24.6753 -30.4782 -22.3902 -1674.3 16.344 -29.6047 15.7735 -1636.22 ENERGY: 1788 3137.5352 4094.1833 5717.4645 13.6902 -108522.3414 5904.4498 0.0000 0.0000 0.0000 -89655.0184 0.0000 -89655.0184 -89655.0184 0.0000 -1707.2812 -1678.0358 389376.0663 -1707.2812 -1678.0358 LINE MINIMIZER BRACKET: DX 0.000599188 0.00119838 DU -5.29012 19.3025 DUDX -17347.1 -604.553 32930.6 PRESSURE: 1789 -1736.64 -20.398 -30.0035 -20.398 -1721.7 34.0926 -30.0035 34.0926 -1679.86 GPRESSURE: 1789 -1719.59 -25.5561 -27.2656 -22.8061 -1685.34 32.5638 -29.6414 32.8661 -1644.83 ENERGY: 1789 3112.7390 4094.2395 5718.1445 13.6788 -108505.1951 5892.1883 0.0000 0.0000 0.0000 -89674.2051 0.0000 -89674.2051 -89674.2051 0.0000 -1712.7339 -1683.2516 389376.0663 -1712.7339 -1683.2516 LINE MINIMIZER BRACKET: DX 0.000599188 0.000119838 DU -5.29012 0.11581 DUDX -17347.1 -604.553 2745.84 PRESSURE: 1790 -1737.44 -20.2859 -29.766 -20.2859 -1723.06 35.4576 -29.766 35.4576 -1680.71 GPRESSURE: 1790 -1719.33 -25.5881 -27.0086 -22.8014 -1686.4 34.0438 -29.6777 34.4266 -1645.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 3111.6811 4094.5590 5718.2148 13.6885 -108503.6598 5891.1887 0.0000 0.0000 0.0000 -89674.3277 0.0000 -89674.3277 -89674.3277 0.0000 -1713.7378 -1683.7809 389376.0663 -1713.7378 -1683.7809 LINE MINIMIZER BRACKET: DX 2.30588e-05 9.67788e-05 DU -0.0067588 0.122569 DUDX -604.553 39.9347 2745.84 PRESSURE: 1791 -1737.46 -20.2848 -29.7596 -20.2848 -1723.1 35.4871 -29.7596 35.4871 -1680.74 GPRESSURE: 1791 -1719.33 -25.5905 -27.0018 -22.8029 -1686.42 34.0758 -29.6777 34.4608 -1645.63 ENERGY: 1791 3111.6583 4094.5672 5718.2165 13.6888 -108503.6262 5891.1651 0.0000 0.0000 0.0000 -89674.3303 0.0000 -89674.3303 -89674.3303 0.0000 -1713.7656 -1683.7966 389376.0663 -1713.7656 -1683.7966 LINE MINIMIZER BRACKET: DX 2.0753e-05 2.30588e-06 DU -0.00939207 0.00263327 DUDX -604.553 -24.527 39.9347 LINE MINIMIZER REDUCING GRADIENT FROM 38727.5 TO 38.7275 PRESSURE: 1792 -1702.62 -24.9063 -28.0525 -24.9063 -1695.95 40.301 -28.0525 40.301 -1647.46 GPRESSURE: 1792 -1708.82 -29.6618 -26.7971 -27.2967 -1684.2 37.4209 -28.3361 38.5589 -1637.91 ENERGY: 1792 3100.7493 4087.9456 5717.7020 13.5544 -108505.9393 5896.4162 0.0000 0.0000 0.0000 -89689.5719 0.0000 -89689.5719 -89689.5719 0.0000 -1682.0106 -1676.9778 389376.0663 -1682.0106 -1676.9778 PRESSURE: 1793 -1672.09 -29.4983 -26.2164 -29.4983 -1672.04 45.3984 -26.2164 45.3984 -1617.03 GPRESSURE: 1793 -1699.42 -33.6497 -26.4225 -31.7347 -1682.05 41.1018 -26.8255 43.0093 -1629.98 ENERGY: 1793 3098.5866 4083.4527 5717.2673 13.5289 -108508.0894 5902.3406 0.0000 0.0000 0.0000 -89692.9133 0.0000 -89692.9133 -89692.9133 0.0000 -1653.7186 -1670.4873 389376.0663 -1653.7186 -1670.4873 PRESSURE: 1794 -1624.83 -38.551 -21.8086 -38.551 -1634.8 56.1371 -21.8086 56.1371 -1565.68 GPRESSURE: 1794 -1684.85 -41.3464 -24.8076 -40.3835 -1678.85 49.1815 -22.9791 52.6498 -1614.52 ENERGY: 1794 3120.4305 4080.8201 5716.6415 13.7933 -108512.8316 5916.2173 0.0000 0.0000 0.0000 -89664.9289 0.0000 -89664.9289 -89664.9289 0.0000 -1608.4359 -1659.4055 389376.0663 -1608.4359 -1659.4055 LINE MINIMIZER BRACKET: DX 0.000540204 0.00108041 DU -3.34133 27.9844 DUDX -17149.9 4374.98 47290.9 PRESSURE: 1795 -1678.1 -28.557 -26.5879 -28.557 -1676.72 44.3286 -26.5879 44.3286 -1623.07 GPRESSURE: 1795 -1701.32 -32.837 -26.4965 -30.8285 -1682.49 40.3235 -27.1333 42.0674 -1631.62 ENERGY: 1795 3098.3173 4084.2089 5717.3508 13.5254 -108507.6614 5901.0580 0.0000 0.0000 0.0000 -89693.2010 0.0000 -89693.2010 -89693.2010 0.0000 -1659.2988 -1671.8088 389376.0663 -1659.2988 -1671.8088 LINE MINIMIZER BRACKET: DX 0.000428305 0.000111899 DU -3.62903 0.287694 DUDX -17149.9 -79.7012 4374.98 PRESSURE: 1796 -1677.48 -28.6507 -26.5503 -28.6507 -1676.25 44.4183 -26.5503 44.4183 -1622.46 GPRESSURE: 1796 -1701.12 -32.9185 -26.4884 -30.9189 -1682.44 40.384 -27.1022 42.1451 -1631.45 ENERGY: 1796 3098.3274 4084.1292 5717.3423 13.5255 -108507.6986 5901.1850 0.0000 0.0000 0.0000 -89693.1892 0.0000 -89693.1892 -89693.1892 0.0000 -1658.7283 -1671.6699 389376.0663 -1658.7283 -1671.6699 LINE MINIMIZER BRACKET: DX 0.000428305 1.11899e-05 DU -3.62903 0.0117131 DUDX -17149.9 -79.7012 365.791 PRESSURE: 1797 -1678.04 -28.565 -26.5831 -28.565 -1676.67 44.3388 -26.5831 44.3388 -1623.01 GPRESSURE: 1797 -1701.3 -32.8437 -26.4947 -30.8363 -1682.48 40.3308 -27.1288 42.0762 -1631.6 ENERGY: 1797 3098.3181 4084.2009 5717.3499 13.5254 -108507.6652 5901.0707 0.0000 0.0000 0.0000 -89693.2001 0.0000 -89693.2001 -89693.2001 0.0000 -1659.2417 -1671.7950 389376.0663 -1659.2417 -1671.7950 LINE MINIMIZER BRACKET: DX 0.000428305 1.11899e-06 DU -3.62903 0.000890656 DUDX -17149.9 -79.7012 -35.1485 PRESSURE: 1798 -1678.1 -28.557 -26.5879 -28.557 -1676.72 44.3286 -26.5879 44.3286 -1623.07 GPRESSURE: 1798 -1701.32 -32.837 -26.4965 -30.8285 -1682.49 40.3235 -27.1333 42.0674 -1631.62 ENERGY: 1798 3098.3173 4084.2089 5717.3508 13.5254 -108507.6614 5901.0580 0.0000 0.0000 0.0000 -89693.2010 0.0000 -89693.2010 -89693.2010 0.0000 -1659.2988 -1671.8088 389376.0663 -1659.2988 -1671.8088 LINE MINIMIZER REDUCING GRADIENT FROM 29088.7 TO 29.0887 PRESSURE: 1799 -1681.82 -27.7556 -30.5432 -27.7556 -1670.56 42.3374 -30.5432 42.3374 -1625.51 GPRESSURE: 1799 -1699.12 -33.6235 -30.7446 -32.0406 -1675.27 39.7811 -29.926 41.7345 -1631.54 ENERGY: 1799 3098.4479 4082.5581 5716.8899 13.5228 -108524.2341 5906.3524 0.0000 0.0000 0.0000 -89706.4629 0.0000 -89706.4629 -89706.4629 0.0000 -1659.2996 -1668.6457 389376.0663 -1659.2996 -1668.6457 PRESSURE: 1800 -1688.75 -26.9914 -34.5508 -26.9914 -1667.03 40.3306 -34.5508 40.3306 -1630.35 GPRESSURE: 1800 -1697.75 -34.4291 -34.9793 -33.2839 -1668.3 39.1882 -32.6948 41.3457 -1631.63 TIMING: 1800 CPU: 296.356, 0.159623/step Wall: 296.356, 0.159623/step, 0.0975473 hours remaining, 2581.757812 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: 1800 3104.9600 4082.4356 5716.4761 13.5601 -108540.9083 5912.1114 0.0000 0.0000 0.0000 -89711.3651 0.0000 -89711.3651 -89711.3651 0.0000 -1662.0460 -1665.8910 389376.0663 -1662.0460 -1665.8910 PRESSURE: 1801 -1712.12 -25.6559 -42.7788 -25.6559 -1667.37 36.2082 -42.7788 36.2082 -1647.41 GPRESSURE: 1801 -1697.39 -36.1722 -43.458 -35.9562 -1654.55 37.771 -38.2292 40.3722 -1632.5 ENERGY: 1801 3137.1699 4086.7898 5715.7873 13.7556 -108574.4325 5925.0417 0.0000 0.0000 0.0000 -89695.8882 0.0000 -89695.8882 -89695.8882 0.0000 -1675.6351 -1661.4818 389376.0663 -1675.6351 -1661.4818 LINE MINIMIZER BRACKET: DX 0.000601939 0.00120388 DU -4.90224 15.4769 DUDX -15142.3 -1167.35 26877.2 PRESSURE: 1802 -1690.45 -26.8446 -35.3251 -26.8446 -1666.61 39.9343 -35.3251 39.9343 -1631.62 GPRESSURE: 1802 -1697.5 -34.5955 -35.7914 -33.5391 -1666.89 39.0692 -33.2116 41.2674 -1631.68 ENERGY: 1802 3107.0291 4082.5948 5716.3989 13.5724 -108544.2229 5913.3194 0.0000 0.0000 0.0000 -89711.3084 0.0000 -89711.3084 -89711.3084 0.0000 -1662.8922 -1665.3562 389376.0663 -1662.8922 -1665.3562 LINE MINIMIZER BRACKET: DX 0.000601939 0.000120388 DU -4.90224 0.0567186 DUDX -15142.3 -1167.35 1631.25 PRESSURE: 1803 -1689.36 -26.9492 -34.8265 -26.9492 -1666.88 40.2038 -34.8265 40.2038 -1630.78 GPRESSURE: 1803 -1697.68 -34.5003 -35.2701 -33.3841 -1667.8 39.1589 -32.8792 41.3321 -1631.63 ENERGY: 1803 3105.6678 4082.4853 5716.4483 13.5643 -108542.0922 5912.5396 0.0000 0.0000 0.0000 -89711.3870 0.0000 -89711.3870 -89711.3870 0.0000 -1662.3385 -1665.7031 389376.0663 -1662.3385 -1665.7031 LINE MINIMIZER BRACKET: DX 4.28856e-05 7.75021e-05 DU -0.0218623 0.0785809 DUDX -1167.35 -170.57 1631.25 PRESSURE: 1804 -1689.48 -26.9349 -34.8783 -26.9349 -1666.86 40.1823 -34.8783 40.1823 -1630.86 GPRESSURE: 1804 -1697.67 -34.5055 -35.3246 -33.3954 -1667.72 39.1548 -32.9143 41.3312 -1631.64 ENERGY: 1804 3105.7991 4082.4951 5716.4434 13.5651 -108542.3141 5912.6172 0.0000 0.0000 0.0000 -89711.3943 0.0000 -89711.3943 -89711.3943 0.0000 -1662.4006 -1665.6769 389376.0663 -1662.4006 -1665.6769 LINE MINIMIZER BRACKET: DX 7.75021e-06 6.97519e-05 DU -0.00728357 0.0858645 DUDX -170.57 9.64109 1631.25 LINE MINIMIZER REDUCING GRADIENT FROM 35630 TO 35.63 PRESSURE: 1805 -1708.61 -28.881 -34.7344 -28.881 -1676.4 37.299 -34.7344 37.299 -1646.71 GPRESSURE: 1805 -1699.71 -35.3593 -33.922 -34.1395 -1662.42 35.1464 -31.0453 38.4736 -1630.15 ENERGY: 1805 3110.1516 4082.8653 5715.9002 13.4841 -108566.2939 5918.7675 0.0000 0.0000 0.0000 -89725.1253 0.0000 -89725.1253 -89725.1253 0.0000 -1677.2396 -1664.0902 389376.0663 -1677.2396 -1664.0902 PRESSURE: 1806 -1731.63 -30.8264 -34.5293 -30.8264 -1688.54 34.4264 -34.5293 34.4264 -1665.01 GPRESSURE: 1806 -1702.99 -36.2035 -32.3669 -34.8913 -1657.06 31.137 -29.0242 35.6338 -1628.65 ENERGY: 1806 3121.5570 4084.9857 5715.4102 13.4187 -108590.2785 5925.4373 0.0000 0.0000 0.0000 -89729.4696 0.0000 -89729.4696 -89729.4696 0.0000 -1695.0610 -1662.9010 389376.0663 -1695.0610 -1662.9010 PRESSURE: 1807 -1789.27 -34.9148 -33.9465 -34.9148 -1721.29 28.7614 -33.9465 28.7614 -1709.43 GPRESSURE: 1807 -1713.17 -38.0575 -28.8075 -36.5998 -1646.85 23.1734 -24.5564 30.0684 -1626.16 ENERGY: 1807 3165.5465 4094.4784 5714.5910 13.3350 -108638.6150 5940.3451 0.0000 0.0000 0.0000 -89710.3191 0.0000 -89710.3191 -89710.3191 0.0000 -1739.9970 -1662.0643 389376.0663 -1739.9970 -1662.0643 LINE MINIMIZER BRACKET: DX 0.00051479 0.00102958 DU -4.34427 19.1505 DUDX -17549.9 541.5 36783.2 PRESSURE: 1808 -1729.14 -30.6373 -34.558 -30.6373 -1687.19 34.6952 -34.558 34.6952 -1663.05 GPRESSURE: 1808 -1702.59 -36.1259 -32.5342 -34.8199 -1657.58 31.521 -29.2397 35.8986 -1628.78 ENERGY: 1808 3120.0990 4084.6949 5715.4568 13.4245 -108587.8616 5924.7469 0.0000 0.0000 0.0000 -89729.4395 0.0000 -89729.4395 -89729.4395 0.0000 -1693.1267 -1662.9850 389376.0663 -1693.1267 -1662.9850 LINE MINIMIZER BRACKET: DX 5.1479e-05 0.00102958 DU -0.0300658 19.1505 DUDX -1268.34 541.5 36783.2 PRESSURE: 1809 -1731.04 -30.7807 -34.5365 -30.7807 -1688.21 34.4953 -34.5365 34.4953 -1664.53 GPRESSURE: 1809 -1702.9 -36.1845 -32.4061 -34.8748 -1657.19 31.2334 -29.0767 35.7018 -1628.67 ENERGY: 1809 3121.1998 4084.9142 5715.4214 13.4200 -108589.6954 5925.2707 0.0000 0.0000 0.0000 -89729.4693 0.0000 -89729.4693 -89729.4693 0.0000 -1694.5914 -1662.9193 389376.0663 -1694.5914 -1662.9193 LINE MINIMIZER BRACKET: DX 1.23834e-05 0.00102958 DU -0.000296656 19.1505 DUDX 106.139 541.5 36783.2 PRESSURE: 1810 -1731.63 -30.8264 -34.5293 -30.8264 -1688.54 34.4264 -34.5293 34.4264 -1665.01 GPRESSURE: 1810 -1702.99 -36.2035 -32.3669 -34.8913 -1657.06 31.137 -29.0242 35.6338 -1628.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 3121.5570 4084.9857 5715.4102 13.4187 -108590.2785 5925.4373 0.0000 0.0000 0.0000 -89729.4696 0.0000 -89729.4696 -89729.4696 0.0000 -1695.0610 -1662.9010 389376.0663 -1695.0610 -1662.9010 LINE MINIMIZER REDUCING GRADIENT FROM 34699.4 TO 34.6994 PRESSURE: 1811 -1722.35 -32.4521 -33.7521 -32.4521 -1687.66 37.3693 -33.7521 37.3693 -1655.26 GPRESSURE: 1811 -1698.26 -34.0205 -32.3126 -33.0043 -1659.51 33.9369 -28.7892 39.1326 -1623.87 ENERGY: 1811 3116.9144 4084.8870 5714.8418 13.3046 -108605.7803 5932.4556 0.0000 0.0000 0.0000 -89743.3769 0.0000 -89743.3769 -89743.3769 0.0000 -1688.4231 -1660.5465 389376.0663 -1688.4231 -1660.5465 PRESSURE: 1812 -1716.28 -34.0577 -32.9405 -34.0577 -1689.52 40.3696 -32.9405 40.3696 -1648 GPRESSURE: 1812 -1694.07 -31.7909 -32.1712 -31.0881 -1662.03 36.8848 -28.4607 42.8023 -1619.04 ENERGY: 1812 3117.8657 4086.3269 5714.3360 13.2395 -108621.2670 5939.9773 0.0000 0.0000 0.0000 -89749.5216 0.0000 -89749.5216 -89749.5216 0.0000 -1684.5979 -1658.3805 389376.0663 -1684.5979 -1658.3805 PRESSURE: 1813 -1714.1 -37.0682 -31.159 -37.0682 -1701.58 46.2091 -31.159 46.2091 -1641.47 GPRESSURE: 1813 -1687.6 -27.0633 -31.5561 -27.0471 -1667.41 42.9064 -27.4583 50.3153 -1609.79 ENERGY: 1813 3136.5728 4093.8231 5713.5110 13.2586 -108652.5441 5956.5531 0.0000 0.0000 0.0000 -89738.8254 0.0000 -89738.8254 -89738.8254 0.0000 -1685.7175 -1654.9336 389376.0663 -1685.7175 -1654.9336 LINE MINIMIZER BRACKET: DX 0.000509365 0.00101873 DU -6.14464 10.6962 DUDX -19636.9 -4555.07 25688 PRESSURE: 1814 -1715.16 -34.5102 -32.6415 -34.5102 -1690.66 41.2439 -32.6415 41.2439 -1646.35 GPRESSURE: 1814 -1692.99 -31.0811 -32.0613 -30.473 -1662.84 37.7621 -28.295 43.8999 -1617.63 ENERGY: 1814 3119.2566 4087.0658 5714.1953 13.2295 -108626.0105 5942.3531 0.0000 0.0000 0.0000 -89749.9102 0.0000 -89749.9102 -89749.9102 0.0000 -1684.0546 -1657.8203 389376.0663 -1684.0546 -1657.8203 LINE MINIMIZER BRACKET: DX 0.000154119 0.000864611 DU -0.388605 11.0848 DUDX -4555.07 12.5512 25688 LINE MINIMIZER REDUCING GRADIENT FROM 30222.8 TO 30.2228 PRESSURE: 1815 -1697.37 -37.3955 -32.055 -37.3955 -1657.55 36.8224 -32.055 36.8224 -1627.98 GPRESSURE: 1815 -1694.55 -34.6947 -34.6349 -34.1321 -1651.85 34.268 -30.0105 40.5594 -1620.35 ENERGY: 1815 3108.3234 4086.2850 5713.7152 13.2605 -108631.3714 5948.0423 0.0000 0.0000 0.0000 -89761.7451 0.0000 -89761.7451 -89761.7451 0.0000 -1660.9687 -1655.5857 389376.0663 -1660.9687 -1655.5857 PRESSURE: 1816 -1682.47 -39.9544 -31.672 -39.9544 -1627.19 32.5785 -31.672 32.5785 -1611.87 GPRESSURE: 1816 -1696.82 -38.0241 -37.3278 -37.5216 -1641.35 30.9201 -31.8421 37.3616 -1623.21 ENERGY: 1816 3103.8989 4087.0990 5713.2810 13.3505 -108636.7415 5954.1413 0.0000 0.0000 0.0000 -89764.9707 0.0000 -89764.9707 -89764.9707 0.0000 -1640.5144 -1653.7934 389376.0663 -1640.5144 -1653.7934 PRESSURE: 1817 -1661.59 -44.426 -31.5306 -44.426 -1574.44 24.3765 -31.5306 24.3765 -1586.94 GPRESSURE: 1817 -1703.7 -44.179 -43.0902 -43.8113 -1621.47 24.3849 -35.8538 31.2154 -1629.86 ENERGY: 1817 3114.5834 4093.4927 5712.5508 13.7027 -108647.6765 5967.5860 0.0000 0.0000 0.0000 -89745.7608 0.0000 -89745.7608 -89745.7608 0.0000 -1607.6564 -1651.6787 389376.0663 -1607.6564 -1651.6787 LINE MINIMIZER BRACKET: DX 0.000530739 0.00106148 DU -3.22553 19.2099 DUDX -14106.8 2007.17 34241.5 PRESSURE: 1818 -1684.13 -39.6453 -31.7143 -39.6453 -1630.75 33.0827 -31.7143 33.0827 -1613.79 GPRESSURE: 1818 -1696.46 -37.6156 -36.9929 -37.1069 -1642.57 31.3151 -31.6139 37.7387 -1622.89 ENERGY: 1818 3104.0943 4086.9114 5713.3324 13.3362 -108636.0535 5953.3618 0.0000 0.0000 0.0000 -89765.0175 0.0000 -89765.0175 -89765.0175 0.0000 -1642.8899 -1653.9714 389376.0663 -1642.8899 -1653.9714 LINE MINIMIZER BRACKET: DX 0.000464856 6.58834e-05 DU -3.27232 0.0467888 DUDX -14106.8 6.81777 2007.17 LINE MINIMIZER REDUCING GRADIENT FROM 27304.9 TO 27.3049 PRESSURE: 1819 -1682.18 -31.7803 -33.033 -31.7803 -1632.14 34.6036 -33.033 34.6036 -1605.85 GPRESSURE: 1819 -1696.33 -31.6929 -37.3192 -30.6738 -1650.61 30.7827 -31.632 37.2582 -1619 ENERGY: 1819 3101.3537 4087.4526 5712.7633 13.3915 -108650.2506 5958.7187 0.0000 0.0000 0.0000 -89776.5708 0.0000 -89776.5708 -89776.5708 0.0000 -1640.0545 -1655.3133 389376.0663 -1640.0545 -1655.3133 PRESSURE: 1820 -1682.51 -23.821 -34.5137 -23.821 -1635.63 36.1955 -34.5137 36.1955 -1600.12 GPRESSURE: 1820 -1696.54 -25.7003 -37.7162 -24.1822 -1658.77 30.3172 -31.7153 36.85 -1615.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 3103.1911 4089.2256 5712.2292 13.4670 -108664.4887 5964.4131 0.0000 0.0000 0.0000 -89781.9627 0.0000 -89781.9627 -89781.9627 0.0000 -1639.4200 -1656.9217 389376.0663 -1639.4200 -1656.9217 PRESSURE: 1821 -1690.02 -7.18303 -37.6492 -7.18303 -1648.97 39.6907 -37.6492 39.6907 -1595.17 GPRESSURE: 1821 -1698 -13.0522 -38.4126 -10.5647 -1675.49 29.6555 -31.7815 36.342 -1609.18 ENERGY: 1821 3120.5858 4096.4821 5711.2658 13.6801 -108693.0702 5976.8333 0.0000 0.0000 0.0000 -89774.2231 0.0000 -89774.2231 -89774.2231 0.0000 -1644.7212 -1660.8889 389376.0663 -1644.7212 -1660.8889 LINE MINIMIZER BRACKET: DX 0.000534038 0.00106808 DU -5.39192 7.73959 DUDX -15800.1 -4287.16 18777.8 PRESSURE: 1822 -1683.25 -20.7883 -35.0735 -20.7883 -1637.5 36.823 -35.0735 36.823 -1598.56 GPRESSURE: 1822 -1696.75 -23.4051 -37.8473 -21.7027 -1661.88 30.1744 -31.7324 36.7322 -1614.22 ENERGY: 1822 3105.0404 4090.1994 5712.0395 13.5003 -108669.8198 5966.6168 0.0000 0.0000 0.0000 -89782.4234 0.0000 -89782.4234 -89782.4234 0.0000 -1639.7724 -1657.6140 389376.0663 -1639.7724 -1657.6140 LINE MINIMIZER BRACKET: DX 0.00019851 0.000869566 DU -0.460675 8.20027 DUDX -4287.16 -4.78226 18777.8 LINE MINIMIZER REDUCING GRADIENT FROM 30745.9 TO 30.7459 PRESSURE: 1823 -1694.31 -25.2578 -35.1739 -25.2578 -1647.62 34.0007 -35.1739 34.0007 -1614.47 GPRESSURE: 1823 -1693.85 -27.0147 -37.0827 -25.4526 -1655.55 28.9207 -30.2594 35.2756 -1614.52 ENERGY: 1823 3107.5445 4091.8851 5711.5313 13.4730 -108692.4158 5973.2914 0.0000 0.0000 0.0000 -89794.6906 0.0000 -89794.6906 -89794.6906 0.0000 -1652.1359 -1654.6368 389376.0663 -1652.1359 -1654.6368 PRESSURE: 1824 -1707.93 -29.6894 -35.3598 -29.6894 -1659.85 31.2623 -35.3598 31.2623 -1632.72 GPRESSURE: 1824 -1691.42 -30.5442 -36.3659 -29.1206 -1649.24 27.7642 -28.8322 33.9227 -1615.14 ENERGY: 1824 3113.8795 4094.6621 5711.0645 13.4613 -108715.1305 5980.3220 0.0000 0.0000 0.0000 -89801.7412 0.0000 -89801.7412 -89801.7412 0.0000 -1666.8317 -1651.9320 389376.0663 -1666.8317 -1651.9320 PRESSURE: 1825 -1742.46 -38.507 -36.0089 -38.507 -1691.15 25.8162 -36.0089 25.8162 -1675.65 GPRESSURE: 1825 -1687.62 -37.4063 -35.0926 -36.2946 -1637.19 25.5243 -26.1315 31.2779 -1616.77 ENERGY: 1825 3138.0805 4103.4812 5710.2551 13.4838 -108760.7970 5995.4729 0.0000 0.0000 0.0000 -89800.0236 0.0000 -89800.0236 -89800.0236 0.0000 -1703.0877 -1647.1938 389376.0663 -1703.0877 -1647.1938 LINE MINIMIZER BRACKET: DX 0.000485814 0.000971628 DU -7.05067 1.71764 DUDX -19908.1 -9047.02 12762.2 PRESSURE: 1826 -1721.15 -33.3959 -35.5808 -33.3959 -1671.96 28.9751 -35.5808 28.9751 -1649.54 GPRESSURE: 1826 -1689.63 -33.4584 -35.7993 -32.1632 -1644.23 26.8095 -27.6718 32.8012 -1615.66 ENERGY: 1826 3122.1283 4097.8218 5710.7058 13.4634 -108734.1925 5986.4806 0.0000 0.0000 0.0000 -89803.5925 0.0000 -89803.5925 -89803.5925 0.0000 -1680.8834 -1649.8410 389376.0663 -1680.8834 -1649.8410 LINE MINIMIZER BRACKET: DX 0.000406402 0.000565225 DU -1.85127 3.56891 DUDX -9047.02 59.6804 12762.2 PRESSURE: 1827 -1719.75 -33.0411 -35.5526 -33.0411 -1670.67 29.1926 -35.5526 29.1926 -1647.8 GPRESSURE: 1827 -1689.8 -33.1838 -35.8509 -31.8768 -1644.72 26.8946 -27.7832 32.9015 -1615.61 ENERGY: 1827 3121.1824 4097.4716 5710.7404 13.4627 -108732.2848 5985.8532 0.0000 0.0000 0.0000 -89803.5746 0.0000 -89803.5746 -89803.5746 0.0000 -1679.4072 -1650.0438 389376.0663 -1679.4072 -1650.0438 LINE MINIMIZER BRACKET: DX 4.06402e-05 0.000565225 DU -0.0179432 3.56891 DUDX -851.982 59.6804 12762.2 PRESSURE: 1828 -1721.01 -33.3558 -35.5739 -33.3558 -1671.84 29.0013 -35.5739 29.0013 -1649.38 GPRESSURE: 1828 -1689.65 -33.4262 -35.8003 -32.1298 -1644.29 26.823 -27.6787 32.8158 -1615.67 ENERGY: 1828 3122.0325 4097.7865 5710.7093 13.4633 -108734.0080 5986.4177 0.0000 0.0000 0.0000 -89803.5987 0.0000 -89803.5987 -89803.5987 0.0000 -1680.7414 -1649.8674 389376.0663 -1680.7414 -1649.8674 LINE MINIMIZER BRACKET: DX 3.65762e-05 4.06402e-06 DU -0.0241628 0.00621963 DUDX -851.982 -31.4632 59.6804 PRESSURE: 1829 -1721.03 -33.359 -35.5746 -33.359 -1671.85 28.9986 -35.5746 28.9986 -1649.4 GPRESSURE: 1829 -1689.65 -33.4286 -35.8001 -32.1324 -1644.28 26.8213 -27.678 32.8142 -1615.67 ENERGY: 1829 3122.0421 4097.7900 5710.7089 13.4633 -108734.0288 5986.4240 0.0000 0.0000 0.0000 -89803.6005 0.0000 -89803.6005 -89803.6005 0.0000 -1680.7579 -1649.8671 389376.0663 -1680.7579 -1649.8671 LINE MINIMIZER BRACKET: DX 4.06402e-07 3.65762e-06 DU -0.00178156 0.00800119 DUDX -31.4632 -22.3515 59.6804 LINE MINIMIZER REDUCING GRADIENT FROM 33764.1 TO 33.7641 PRESSURE: 1830 -1717.41 -29.9512 -38.3862 -29.9512 -1678.04 28.0252 -38.3862 28.0252 -1646.82 GPRESSURE: 1830 -1689.89 -29.3509 -39.3246 -28.1808 -1651.82 24.9247 -32.5584 32.2764 -1616.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 3119.0820 4097.1342 5710.2111 13.4109 -108748.4015 5993.0543 0.0000 0.0000 0.0000 -89815.5091 0.0000 -89815.5091 -89815.5091 0.0000 -1680.7575 -1652.7334 389376.0663 -1680.7575 -1652.7334 PRESSURE: 1831 -1716.78 -26.3037 -41.244 -26.3037 -1686.7 27.1032 -41.244 27.1032 -1646.67 GPRESSURE: 1831 -1690.88 -25.0012 -42.8301 -23.9696 -1659.59 23.1114 -37.4269 31.8325 -1617.57 ENERGY: 1831 3121.3983 4097.8463 5709.7608 13.3898 -108762.8275 6000.0526 0.0000 0.0000 0.0000 -89820.3797 0.0000 -89820.3797 -89820.3797 0.0000 -1683.3877 -1656.0102 389376.0663 -1683.3877 -1656.0102 PRESSURE: 1832 -1724.58 -18.5014 -47.1366 -18.5014 -1711.31 25.5717 -47.1366 25.5717 -1653.93 GPRESSURE: 1832 -1695.17 -15.7079 -49.8448 -14.9626 -1675.66 19.9 -47.1939 31.3801 -1620.79 ENERGY: 1832 3141.9051 4103.3843 5709.0002 13.4439 -108791.9219 6015.1817 0.0000 0.0000 0.0000 -89809.0067 0.0000 -89809.0067 -89809.0067 0.0000 -1696.6049 -1663.8726 389376.0663 -1696.6049 -1663.8726 LINE MINIMIZER BRACKET: DX 0.000455324 0.000910649 DU -4.87065 11.373 DUDX -18371.2 -2934.71 28088.7 PRESSURE: 1833 -1717.01 -25.5444 -41.8291 -25.5444 -1688.78 26.9728 -41.8291 26.9728 -1646.93 GPRESSURE: 1833 -1691.15 -24.0996 -43.5365 -23.0922 -1661.22 22.8049 -38.4081 31.8016 -1617.8 ENERGY: 1833 3122.4957 4098.1531 5709.6764 13.3894 -108765.7299 6001.4970 0.0000 0.0000 0.0000 -89820.5184 0.0000 -89820.5184 -89820.5184 0.0000 -1684.2397 -1656.7256 389376.0663 -1684.2397 -1656.7256 LINE MINIMIZER BRACKET: DX 9.10649e-05 0.000819584 DU -0.138682 11.5117 DUDX -2934.71 158.262 28088.7 PRESSURE: 1834 -1716.98 -25.6208 -41.7737 -25.6208 -1688.58 26.9853 -41.7737 26.9853 -1646.89 GPRESSURE: 1834 -1691.12 -24.1898 -43.4691 -23.1801 -1661.06 22.8353 -38.3127 31.804 -1617.77 ENERGY: 1834 3122.3764 4098.1199 5709.6847 13.3894 -108765.4387 6001.3519 0.0000 0.0000 0.0000 -89820.5163 0.0000 -89820.5163 -89820.5163 0.0000 -1684.1490 -1656.6525 389376.0663 -1684.1490 -1656.6525 LINE MINIMIZER BRACKET: DX 9.10649e-06 0.000819584 DU -0.00205785 11.5117 DUDX -151.072 158.262 28088.7 PRESSURE: 1835 -1717 -25.5613 -41.8168 -25.5613 -1688.75 26.9755 -41.8168 26.9755 -1646.92 GPRESSURE: 1835 -1691.15 -24.1192 -43.5215 -23.1114 -1661.19 22.8112 -38.3874 31.8021 -1617.8 ENERGY: 1835 3122.4710 4098.1462 5709.6781 13.3894 -108765.6734 6001.4671 0.0000 0.0000 0.0000 -89820.5217 0.0000 -89820.5217 -89820.5217 0.0000 -1684.2244 -1656.7138 389376.0663 -1684.2244 -1656.7138 LINE MINIMIZER BRACKET: DX 7.23108e-06 1.87541e-06 DU -0.00531623 0.00325838 DUDX -151.072 94.5848 158.262 PRESSURE: 1836 -1717 -25.568 -41.8121 -25.568 -1688.73 26.9761 -41.8121 26.9761 -1646.92 GPRESSURE: 1836 -1691.15 -24.127 -43.5158 -23.119 -1661.17 22.8132 -38.3795 31.8021 -1617.8 ENERGY: 1836 3122.4614 4098.1435 5709.6787 13.3894 -108765.6493 6001.4556 0.0000 0.0000 0.0000 -89820.5206 0.0000 -89820.5206 -89820.5206 0.0000 -1684.2162 -1656.7071 389376.0663 -1684.2162 -1656.7071 LINE MINIMIZER BRACKET: DX 7.23108e-07 1.87541e-06 DU -0.00106149 0.00325838 DUDX 70.0101 94.5848 158.262 PRESSURE: 1837 -1717 -25.5613 -41.8168 -25.5613 -1688.75 26.9755 -41.8168 26.9755 -1646.92 GPRESSURE: 1837 -1691.15 -24.1192 -43.5215 -23.1114 -1661.19 22.8112 -38.3874 31.8021 -1617.8 ENERGY: 1837 3122.4710 4098.1462 5709.6781 13.3894 -108765.6734 6001.4671 0.0000 0.0000 0.0000 -89820.5217 0.0000 -89820.5217 -89820.5217 0.0000 -1684.2244 -1656.7138 389376.0663 -1684.2244 -1656.7138 LINE MINIMIZER REDUCING GRADIENT FROM 29227.3 TO 29.2273 PRESSURE: 1838 -1679.6 -25.4164 -36.6346 -25.4164 -1656.71 32.3468 -36.6346 32.3468 -1617.26 GPRESSURE: 1838 -1673.97 -25.5181 -38.6487 -23.9065 -1651.85 26.0127 -34.7151 35.6562 -1608.77 ENERGY: 1838 3113.8576 4093.3516 5709.3097 13.3626 -108768.1450 6006.8686 0.0000 0.0000 0.0000 -89831.3950 0.0000 -89831.3950 -89831.3950 0.0000 -1651.1906 -1644.8603 389376.0663 -1651.1906 -1644.8603 PRESSURE: 1839 -1644.85 -25.3556 -31.5619 -25.3556 -1626.99 37.6357 -31.5619 37.6357 -1589.74 GPRESSURE: 1839 -1657.46 -27.0048 -33.7959 -24.7993 -1642.77 29.1455 -31.0687 39.4533 -1599.99 ENERGY: 1839 3109.9487 4089.6407 5708.9800 13.3685 -108770.7483 6012.5787 0.0000 0.0000 0.0000 -89836.2317 0.0000 -89836.2317 -89836.2317 0.0000 -1620.5251 -1633.4076 389376.0663 -1620.5251 -1633.4076 PRESSURE: 1840 -1583.44 -25.3209 -21.7131 -25.3209 -1573.5 48.0226 -21.7131 48.0226 -1540.95 GPRESSURE: 1840 -1626.66 -30.0594 -24.1322 -26.6939 -1624.46 35.2627 -23.8253 46.9375 -1582.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840 3116.1942 4085.4710 5708.4371 13.4760 -108776.0262 6024.9401 0.0000 0.0000 0.0000 -89827.5079 0.0000 -89827.5079 -89827.5079 0.0000 -1565.9645 -1611.3719 389376.0663 -1565.9645 -1611.3719 LINE MINIMIZER BRACKET: DX 0.000477441 0.000954881 DU -4.83665 8.72381 DUDX -16401.2 -3594.63 21971.2 PRESSURE: 1841 -1635.54 -25.3197 -30.136 -25.3197 -1618.99 39.0882 -30.136 39.0882 -1582.4 GPRESSURE: 1841 -1652.95 -27.4047 -32.4216 -25.0344 -1640.23 29.9916 -30.0308 40.4918 -1597.59 ENERGY: 1841 3109.6949 4088.7891 5708.8939 13.3760 -108771.5207 6014.2474 0.0000 0.0000 0.0000 -89836.5194 0.0000 -89836.5194 -89836.5194 0.0000 -1612.3082 -1630.2605 389376.0663 -1612.3082 -1630.2605 LINE MINIMIZER BRACKET: DX 0.00013481 0.000820071 DU -0.287731 9.01154 DUDX -3594.63 17.7658 21971.2 LINE MINIMIZER REDUCING GRADIENT FROM 29177.6 TO 29.1776 PRESSURE: 1842 -1645.48 -25.5191 -33.5079 -25.5191 -1613.71 34.8697 -33.5079 34.8697 -1584.1 GPRESSURE: 1842 -1664.84 -28.4772 -35.4122 -25.5516 -1638.24 28.7824 -33.4902 37.8732 -1599.55 ENERGY: 1842 3107.5055 4086.5066 5708.5167 13.4401 -108783.4240 6020.1982 0.0000 0.0000 0.0000 -89847.2570 0.0000 -89847.2570 -89847.2570 0.0000 -1614.4290 -1634.2101 389376.0663 -1614.4290 -1634.2101 PRESSURE: 1843 -1658.07 -25.7234 -36.9242 -25.7234 -1610.52 30.7506 -36.9242 30.7506 -1587.84 GPRESSURE: 1843 -1677.48 -29.5414 -38.4145 -26.0701 -1636.44 27.6854 -36.9604 35.397 -1601.76 ENERGY: 1843 3109.3600 4085.3731 5708.1718 13.5183 -108795.4689 6026.4268 0.0000 0.0000 0.0000 -89852.6189 0.0000 -89852.6189 -89852.6189 0.0000 -1618.8094 -1638.5599 389376.0663 -1618.8094 -1638.5599 PRESSURE: 1844 -1690.56 -25.9648 -43.9041 -25.9648 -1610.08 22.6653 -43.9041 22.6653 -1601.4 GPRESSURE: 1844 -1704.37 -31.4553 -44.4969 -26.9339 -1633.06 25.7078 -43.9667 30.7151 -1606.93 ENERGY: 1844 3125.2252 4086.5557 5707.5786 13.7182 -108819.6552 6039.7388 0.0000 0.0000 0.0000 -89846.8387 0.0000 -89846.8387 -89846.8387 0.0000 -1634.0108 -1648.1220 389376.0663 -1634.0108 -1648.1220 LINE MINIMIZER BRACKET: DX 0.000462736 0.000925473 DU -5.3619 5.78013 DUDX -17404.5 -5607.12 18076.7 PRESSURE: 1845 -1664.85 -25.7959 -38.5369 -25.7959 -1609.67 28.8224 -38.5369 28.8224 -1590.29 GPRESSURE: 1845 -1683.62 -30.012 -39.8254 -26.294 -1635.59 27.1925 -38.588 34.2545 -1602.87 ENERGY: 1845 3111.6480 4085.2375 5708.0198 13.5603 -108801.1527 6029.4716 0.0000 0.0000 0.0000 -89853.2154 0.0000 -89853.2154 -89853.2154 0.0000 -1621.6049 -1640.6954 389376.0663 -1621.6049 -1640.6954 LINE MINIMIZER BRACKET: DX 0.000218905 0.000706568 DU -0.596542 6.37667 DUDX -5607.12 -16.5844 18076.7 LINE MINIMIZER REDUCING GRADIENT FROM 30988.8 TO 30.9888 PRESSURE: 1846 -1661.48 -25.2783 -34.1604 -25.2783 -1627.97 28.9353 -34.1604 28.9353 -1602.38 GPRESSURE: 1846 -1664.92 -27.6137 -34.9657 -24.0955 -1633.75 28.7528 -34.5676 34.2336 -1598.88 ENERGY: 1846 3116.8050 4084.1871 5707.5604 13.5206 -108821.2966 6035.3632 0.0000 0.0000 0.0000 -89863.8603 0.0000 -89863.8603 -89863.8603 0.0000 -1630.6120 -1632.5158 389376.0663 -1630.6120 -1632.5158 PRESSURE: 1847 -1660.65 -24.7326 -29.7536 -24.7326 -1648.34 29.0441 -29.7536 29.0441 -1616.5 GPRESSURE: 1847 -1646.73 -25.1577 -30.0529 -21.8573 -1631.96 30.3464 -30.4982 34.2477 -1595.03 ENERGY: 1847 3126.5234 4084.3172 5707.1322 13.4932 -108841.3888 6041.5483 0.0000 0.0000 0.0000 -89868.3745 0.0000 -89868.3745 -89868.3745 0.0000 -1641.8320 -1624.5740 389376.0663 -1641.8320 -1624.5740 PRESSURE: 1848 -1667.02 -23.3698 -21.0805 -23.3698 -1695.48 29.5091 -21.0805 29.5091 -1651.2 GPRESSURE: 1848 -1612.37 -19.8888 -20.2865 -17.0264 -1628.72 33.9174 -22.4593 34.6853 -1588.14 ENERGY: 1848 3159.6940 4088.1140 5706.3694 13.4732 -108881.7486 6054.8126 0.0000 0.0000 0.0000 -89859.2854 0.0000 -89859.2854 -89859.2854 0.0000 -1671.2346 -1609.7413 389376.0663 -1671.2346 -1609.7413 LINE MINIMIZER BRACKET: DX 0.000438743 0.000877487 DU -4.51419 9.08911 DUDX -17288.6 -3559.99 24007 PRESSURE: 1849 -1660.86 -24.5633 -28.6711 -24.5633 -1653.9 29.093 -28.6711 29.093 -1620.48 GPRESSURE: 1849 -1642.18 -24.4973 -28.836 -21.2476 -1631.53 30.7815 -29.4981 34.2826 -1594.11 ENERGY: 1849 3129.7432 4084.5400 5707.0277 13.4881 -108846.5445 6043.1779 0.0000 0.0000 0.0000 -89868.5677 0.0000 -89868.5677 -89868.5677 0.0000 -1645.0818 -1622.6063 389376.0663 -1645.0818 -1622.6063 LINE MINIMIZER BRACKET: DX 0.000112222 0.000765264 DU -0.193229 9.28234 DUDX -3559.99 -43.2078 24007 PRESSURE: 1850 -1661.1 -24.4818 -27.9136 -24.4818 -1657.78 29.128 -27.9136 29.128 -1623.25 GPRESSURE: 1850 -1639.1 -24.078 -27.9871 -20.8676 -1631.24 31.0815 -28.7995 34.3093 -1593.47 TIMING: 1850 CPU: 304.556, 0.164003/step Wall: 304.556, 0.164003/step, 0.0979461 hours remaining, 2581.796875 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: 1850 3132.1105 4084.7361 5706.9576 13.4850 -108850.0551 6044.3003 0.0000 0.0000 0.0000 -89868.4656 0.0000 -89868.4656 -89868.4656 0.0000 -1647.3775 -1621.2692 389376.0663 -1647.3775 -1621.2692 LINE MINIMIZER BRACKET: DX 0.000112222 7.65264e-05 DU -0.193229 0.102151 DUDX -3559.99 -43.2078 2356.41 PRESSURE: 1851 -1660.89 -24.5503 -28.5947 -24.5503 -1654.28 29.095 -28.5947 29.095 -1620.75 GPRESSURE: 1851 -1641.88 -24.4505 -28.7504 -21.2046 -1631.49 30.8101 -29.4279 34.2837 -1594.04 ENERGY: 1851 3129.9737 4084.5580 5707.0206 13.4878 -108846.8930 6043.2897 0.0000 0.0000 0.0000 -89868.5633 0.0000 -89868.5633 -89868.5633 0.0000 -1645.3056 -1622.4694 389376.0663 -1645.3056 -1622.4694 LINE MINIMIZER BRACKET: DX 0.000112222 7.65264e-06 DU -0.193229 0.00448868 DUDX -3559.99 -43.2078 196.578 PRESSURE: 1852 -1660.87 -24.5629 -28.6619 -24.5629 -1653.94 29.0941 -28.6619 29.0941 -1620.51 GPRESSURE: 1852 -1642.15 -24.4934 -28.8259 -21.2442 -1631.53 30.7853 -29.4897 34.2835 -1594.1 ENERGY: 1852 3129.7662 4084.5418 5707.0270 13.4880 -108846.5810 6043.1891 0.0000 0.0000 0.0000 -89868.5690 0.0000 -89868.5690 -89868.5690 0.0000 -1645.1057 -1622.5941 389376.0663 -1645.1057 -1622.5941 LINE MINIMIZER BRACKET: DX 7.65264e-07 6.88738e-06 DU -0.00127643 0.00576511 DUDX -43.2078 -19.2255 196.578 LINE MINIMIZER REDUCING GRADIENT FROM 25033.9 TO 25.0339 PRESSURE: 1853 -1670.54 -23.7256 -32.2355 -23.7256 -1657.53 31.2217 -32.2355 31.2217 -1619.71 GPRESSURE: 1853 -1650.52 -22.3043 -33.1897 -20.0769 -1628.57 30.0113 -33.3913 32.4276 -1593.25 ENERGY: 1853 3128.9721 4083.8324 5706.6011 13.4633 -108859.1464 6048.1222 0.0000 0.0000 0.0000 -89878.1552 0.0000 -89878.1552 -89878.1552 0.0000 -1649.2599 -1624.1128 389376.0663 -1649.2599 -1624.1128 PRESSURE: 1854 -1682.25 -22.7815 -35.9464 -22.7815 -1662.9 33.3417 -35.9464 33.3417 -1620.73 GPRESSURE: 1854 -1659.33 -20.0218 -37.6556 -18.8125 -1625.75 29.2623 -37.3911 30.604 -1592.68 ENERGY: 1854 3131.6014 4083.9732 5706.2032 13.4731 -108871.7723 6053.2808 0.0000 0.0000 0.0000 -89883.2406 0.0000 -89883.2406 -89883.2406 0.0000 -1655.2922 -1625.9183 389376.0663 -1655.2922 -1625.9183 PRESSURE: 1855 -1711.81 -20.7209 -43.4731 -20.7209 -1679.23 37.6526 -43.4731 37.6526 -1627.85 GPRESSURE: 1855 -1678.23 -15.3004 -46.5857 -16.1376 -1620.75 27.9451 -45.3985 27.1717 -1592.05 ENERGY: 1855 3147.1384 4086.8027 5705.4915 13.5984 -108897.1842 6064.2863 0.0000 0.0000 0.0000 -89879.8670 0.0000 -89879.8670 -89879.8670 0.0000 -1672.9625 -1630.3445 389376.0663 -1672.9625 -1630.3445 LINE MINIMIZER BRACKET: DX 0.000476101 0.000952203 DU -5.08539 3.37361 DUDX -15555.9 -6069.01 12946.1 PRESSURE: 1856 -1690.73 -22.1518 -38.3235 -22.1518 -1667.25 34.731 -38.3235 34.731 -1622.2 GPRESSURE: 1856 -1665.14 -18.5504 -40.4909 -17.9857 -1624.08 28.8617 -39.9342 29.5316 -1592.36 ENERGY: 1856 3135.0255 4084.4996 5705.9664 13.4972 -108879.7688 6056.6554 0.0000 0.0000 0.0000 -89884.1247 0.0000 -89884.1247 -89884.1247 0.0000 -1660.0608 -1627.1953 389376.0663 -1660.0608 -1627.1953 LINE MINIMIZER BRACKET: DX 0.000300611 0.000651592 DU -0.884053 4.25767 DUDX -6069.01 -72.1759 12946.1 PRESSURE: 1857 -1692.67 -21.9996 -38.8207 -21.9996 -1668.29 35.0216 -38.8207 35.0216 -1622.59 GPRESSURE: 1857 -1666.41 -18.2151 -41.0845 -17.7926 -1623.73 28.7636 -40.465 29.2901 -1592.29 ENERGY: 1857 3135.9478 4084.6584 5705.9165 13.5043 -108881.4935 6057.3989 0.0000 0.0000 0.0000 -89884.0675 0.0000 -89884.0675 -89884.0675 0.0000 -1661.1813 -1627.4745 389376.0663 -1661.1813 -1627.4745 LINE MINIMIZER BRACKET: DX 0.000300611 6.51592e-05 DU -0.884053 0.0571494 DUDX -6069.01 -72.1759 1228.4 PRESSURE: 1858 -1690.93 -22.1281 -38.368 -22.1281 -1667.35 34.7572 -38.368 34.7572 -1622.23 GPRESSURE: 1858 -1665.28 -18.5083 -40.5451 -17.958 -1624.04 28.8488 -39.9821 29.5045 -1592.35 ENERGY: 1858 3135.1148 4084.5148 5705.9614 13.4979 -108879.9418 6056.7295 0.0000 0.0000 0.0000 -89884.1234 0.0000 -89884.1234 -89884.1234 0.0000 -1660.1718 -1627.2234 389376.0663 -1660.1718 -1627.2234 LINE MINIMIZER BRACKET: DX 0.000300611 6.51592e-06 DU -0.884053 0.00133028 DUDX -6069.01 -72.1759 57.9155 PRESSURE: 1859 -1690.76 -22.1469 -38.3293 -22.1469 -1667.26 34.7384 -38.3293 34.7384 -1622.2 GPRESSURE: 1859 -1665.16 -18.5433 -40.4978 -17.9803 -1624.08 28.8639 -39.9405 29.532 -1592.36 ENERGY: 1859 3135.0371 4084.5016 5705.9657 13.4973 -108879.7893 6056.6650 0.0000 0.0000 0.0000 -89884.1226 0.0000 -89884.1226 -89884.1226 0.0000 -1660.0733 -1627.1971 389376.0663 -1660.0733 -1627.1971 LINE MINIMIZER BRACKET: DX 0.000300611 8.50947e-07 DU -0.884053 0.00212502 DUDX -6069.01 -72.1759 -55.1927 PRESSURE: 1860 -1690.73 -22.1518 -38.3235 -22.1518 -1667.25 34.731 -38.3235 34.731 -1622.2 GPRESSURE: 1860 -1665.14 -18.5504 -40.4909 -17.9857 -1624.08 28.8617 -39.9342 29.5316 -1592.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 3135.0255 4084.4996 5705.9664 13.4972 -108879.7687 6056.6554 0.0000 0.0000 0.0000 -89884.1247 0.0000 -89884.1247 -89884.1247 0.0000 -1660.0608 -1627.1953 389376.0663 -1660.0608 -1627.1953 LINE MINIMIZER REDUCING GRADIENT FROM 28730.7 TO 28.7307 PRESSURE: 1861 -1669.34 -23.3141 -34.4095 -23.3141 -1654.63 34.9742 -34.4095 34.9742 -1609.45 GPRESSURE: 1861 -1654.9 -20.4914 -37.6287 -20.5013 -1624.19 30.1778 -37.0863 29.7632 -1592.25 ENERGY: 1861 3128.0725 4082.9188 5705.5299 13.5268 -108885.2293 6060.9359 0.0000 0.0000 0.0000 -89894.2454 0.0000 -89894.2454 -89894.2454 0.0000 -1644.4736 -1623.7825 389376.0663 -1644.4736 -1623.7825 PRESSURE: 1862 -1650.01 -24.3822 -30.5354 -24.3822 -1643.87 35.2715 -30.5354 35.2715 -1598.7 GPRESSURE: 1862 -1644.92 -22.3438 -34.7801 -22.932 -1624.34 31.5885 -34.2583 30.0953 -1592.43 ENERGY: 1862 3124.3896 4082.2152 5705.1235 13.5851 -108890.6795 6065.4599 0.0000 0.0000 0.0000 -89899.9062 0.0000 -89899.9062 -89899.9062 0.0000 -1630.8601 -1620.5614 389376.0663 -1630.8601 -1620.5614 PRESSURE: 1863 -1617.89 -26.3543 -22.6701 -26.3543 -1628.46 35.9474 -22.6701 35.9474 -1583.18 GPRESSURE: 1863 -1626.09 -25.8886 -28.9097 -27.6392 -1625.22 34.6192 -28.4417 31.016 -1593.65 ENERGY: 1863 3126.8372 4083.4361 5704.4014 13.7868 -108901.8485 6075.2501 0.0000 0.0000 0.0000 -89898.1371 0.0000 -89898.1371 -89898.1371 0.0000 -1609.8467 -1614.9858 389376.0663 -1609.8467 -1614.9858 LINE MINIMIZER BRACKET: DX 0.000430463 0.000860927 DU -5.66083 1.76912 DUDX -18510.7 -8287.36 12191.1 PRESSURE: 1864 -1636.13 -25.2532 -27.3724 -25.2532 -1636.71 35.5257 -27.3724 35.5257 -1591.5 GPRESSURE: 1864 -1637.24 -23.8404 -32.4238 -24.8956 -1624.59 32.7657 -31.9237 30.4225 -1592.75 ENERGY: 1864 3123.7987 4082.2838 5704.8197 13.6524 -108895.1143 6069.2627 0.0000 0.0000 0.0000 -89901.2971 0.0000 -89901.2971 -89901.2971 0.0000 -1621.4497 -1618.1939 389376.0663 -1621.4497 -1618.1939 LINE MINIMIZER BRACKET: DX 0.000344935 0.000515992 DU -1.39086 3.15999 DUDX -8287.36 -88.3779 12191.1 PRESSURE: 1865 -1634.16 -25.3705 -26.8952 -25.3705 -1635.8 35.5797 -26.8952 35.5797 -1590.55 GPRESSURE: 1865 -1636.09 -24.0526 -32.0664 -25.178 -1624.68 32.9592 -31.5707 30.4889 -1592.83 ENERGY: 1865 3123.8909 4082.3424 5704.7759 13.6640 -108895.7958 6069.8452 0.0000 0.0000 0.0000 -89901.2773 0.0000 -89901.2773 -89901.2773 0.0000 -1620.1692 -1617.8683 389376.0663 -1620.1692 -1617.8683 LINE MINIMIZER BRACKET: DX 0.000344935 5.15992e-05 DU -1.39086 0.0198098 DUDX -8287.36 -88.3779 1138.65 PRESSURE: 1866 -1635.94 -25.2678 -27.3212 -25.2678 -1636.62 35.5398 -27.3212 35.5398 -1591.41 GPRESSURE: 1866 -1637.13 -23.8639 -32.3845 -24.9263 -1624.6 32.7939 -31.8852 30.4378 -1592.77 ENERGY: 1866 3123.8058 4082.2891 5704.8153 13.6536 -108895.1869 6069.3208 0.0000 0.0000 0.0000 -89901.3023 0.0000 -89901.3023 -89901.3023 0.0000 -1621.3246 -1618.1655 389376.0663 -1621.3246 -1618.1655 LINE MINIMIZER BRACKET: DX 5.15992e-06 4.64393e-05 DU -0.00528348 0.0250933 DUDX -88.3779 34.3461 1138.65 PRESSURE: 1867 -1635.96 -25.2656 -27.3256 -25.2656 -1636.63 35.5389 -27.3256 35.5389 -1591.42 GPRESSURE: 1867 -1637.14 -23.8608 -32.3878 -24.9223 -1624.6 32.7915 -31.8883 30.4367 -1592.77 ENERGY: 1867 3123.8051 4082.2885 5704.8157 13.6534 -108895.1800 6069.3149 0.0000 0.0000 0.0000 -89901.3023 0.0000 -89901.3023 -89901.3023 0.0000 -1621.3376 -1618.1689 389376.0663 -1621.3376 -1618.1689 LINE MINIMIZER BRACKET: DX 5.15992e-07 4.64393e-05 DU -7.09053e-05 0.0250933 DUDX 22.0709 34.3461 1138.65 PRESSURE: 1868 -1635.94 -25.2678 -27.3212 -25.2678 -1636.62 35.5398 -27.3212 35.5398 -1591.41 GPRESSURE: 1868 -1637.13 -23.8639 -32.3845 -24.9263 -1624.6 32.7939 -31.8852 30.4378 -1592.77 ENERGY: 1868 3123.8058 4082.2891 5704.8153 13.6536 -108895.1869 6069.3208 0.0000 0.0000 0.0000 -89901.3023 0.0000 -89901.3023 -89901.3023 0.0000 -1621.3246 -1618.1655 389376.0663 -1621.3246 -1618.1655 LINE MINIMIZER REDUCING GRADIENT FROM 29133.9 TO 29.1339 PRESSURE: 1869 -1643.81 -19.8817 -31.7571 -19.8817 -1631.53 32.3789 -31.7571 32.3789 -1586.22 GPRESSURE: 1869 -1645.12 -18.8389 -34.4989 -21.1584 -1623.64 31.0276 -34.2478 28.6691 -1590.57 ENERGY: 1869 3119.7875 4083.2731 5704.4761 13.6182 -108906.7714 6074.4415 0.0000 0.0000 0.0000 -89911.1750 0.0000 -89911.1750 -89911.1750 0.0000 -1620.5184 -1619.7741 389376.0663 -1620.5184 -1619.7741 PRESSURE: 1870 -1654.06 -14.4591 -36.0807 -14.4591 -1628.58 29.1901 -36.0807 29.1901 -1583.1 GPRESSURE: 1870 -1653.56 -13.7668 -36.5048 -17.3567 -1622.95 29.2935 -36.4984 26.9371 -1588.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 3119.2545 4085.1771 5704.1650 13.5913 -108918.5051 6079.8100 0.0000 0.0000 0.0000 -89916.5071 0.0000 -89916.5071 -89916.5071 0.0000 -1621.9143 -1621.7201 389376.0663 -1621.9143 -1621.7201 PRESSURE: 1871 -1681.65 -3.19913 -44.7339 -3.19913 -1628.83 22.8336 -44.7339 22.8336 -1582.72 GPRESSURE: 1871 -1671.82 -3.19152 -40.5453 -9.32728 -1622.08 26.0129 -41.0323 23.669 -1585.28 ENERGY: 1871 3128.6701 4091.7460 5703.6262 13.5627 -108942.1768 6091.3039 0.0000 0.0000 0.0000 -89913.2679 0.0000 -89913.2679 -89913.2679 0.0000 -1631.0653 -1626.3919 389376.0663 -1631.0653 -1626.3919 LINE MINIMIZER BRACKET: DX 0.000420257 0.000840514 DU -5.33218 3.23925 DUDX -18130.6 -7105.77 15026.2 PRESSURE: 1872 -1661.97 -10.8413 -38.8782 -10.8413 -1627.8 27.1402 -38.8782 27.1402 -1582.05 GPRESSURE: 1872 -1659.29 -10.3763 -37.8056 -14.7882 -1622.62 28.2198 -37.953 25.8632 -1587.42 ENERGY: 1872 3120.7741 4086.9032 5703.9782 13.5784 -108926.1386 6083.4247 0.0000 0.0000 0.0000 -89917.4800 0.0000 -89917.4800 -89917.4800 0.0000 -1623.9419 -1623.1127 389376.0663 -1623.9419 -1623.1127 LINE MINIMIZER BRACKET: DX 0.000272477 0.000568038 DU -0.972859 4.21211 DUDX -7105.77 55.5751 15026.2 PRESSURE: 1873 -1661.17 -11.2099 -38.601 -11.2099 -1627.87 27.3543 -38.601 27.3543 -1582.11 GPRESSURE: 1873 -1658.75 -10.7215 -37.6782 -15.0535 -1622.69 28.3349 -37.8102 25.979 -1587.53 ENERGY: 1873 3120.5560 4086.7132 5703.9963 13.5795 -108925.3940 6083.0584 0.0000 0.0000 0.0000 -89917.4905 0.0000 -89917.4905 -89917.4905 0.0000 -1623.7190 -1622.9883 389376.0663 -1623.7190 -1622.9883 LINE MINIMIZER BRACKET: DX 0.000245229 2.72477e-05 DU -0.983317 0.0104572 DUDX -7105.77 -661.107 55.5751 PRESSURE: 1874 -1661.42 -11.0858 -38.6887 -11.0858 -1627.85 27.2852 -38.6887 27.2852 -1582.09 GPRESSURE: 1874 -1658.91 -10.605 -37.7187 -14.9622 -1622.67 28.2967 -37.8557 25.9409 -1587.49 ENERGY: 1874 3120.6234 4086.7729 5703.9906 13.5792 -108925.6276 6083.1742 0.0000 0.0000 0.0000 -89917.4874 0.0000 -89917.4874 -89917.4874 0.0000 -1623.7867 -1623.0257 389376.0663 -1623.7867 -1623.0257 LINE MINIMIZER BRACKET: DX 0.000245229 8.61987e-06 DU -0.983317 0.00311298 DUDX -7105.77 -661.107 -434.324 PRESSURE: 1875 -1661.17 -11.2099 -38.601 -11.2099 -1627.87 27.3543 -38.601 27.3543 -1582.11 GPRESSURE: 1875 -1658.75 -10.7215 -37.6782 -15.0535 -1622.69 28.3349 -37.8102 25.979 -1587.53 ENERGY: 1875 3120.5560 4086.7132 5703.9963 13.5795 -108925.3940 6083.0584 0.0000 0.0000 0.0000 -89917.4905 0.0000 -89917.4905 -89917.4905 0.0000 -1623.7190 -1622.9883 389376.0663 -1623.7190 -1622.9883 LINE MINIMIZER REDUCING GRADIENT FROM 22696.7 TO 22.6967 PRESSURE: 1876 -1658.03 -14.5062 -38.253 -14.5062 -1637.98 29.4161 -38.253 29.4161 -1592.17 GPRESSURE: 1876 -1646.54 -13.2663 -37.0311 -18.4432 -1623.31 28.8212 -38.0498 27.9269 -1588.02 ENERGY: 1876 3122.7373 4088.8932 5703.6546 13.4862 -108941.7679 6086.9247 0.0000 0.0000 0.0000 -89926.0719 0.0000 -89926.0719 -89926.0719 0.0000 -1629.3938 -1619.2923 389376.0663 -1629.3938 -1619.2923 PRESSURE: 1877 -1656.77 -17.7382 -37.8005 -17.7382 -1649.63 31.5539 -37.8005 31.5539 -1603.7 GPRESSURE: 1877 -1634.78 -15.7427 -36.2912 -21.7765 -1624.02 29.4427 -38.2027 30.0146 -1588.62 ENERGY: 1877 3128.0982 4091.9214 5703.3373 13.4141 -108958.1219 6090.9806 0.0000 0.0000 0.0000 -89930.3704 0.0000 -89930.3704 -89930.3704 0.0000 -1636.6972 -1615.8063 389376.0663 -1636.6972 -1615.8063 PRESSURE: 1878 -1659.91 -24.0989 -36.557 -24.0989 -1678.22 35.4533 -36.557 35.4533 -1631.23 GPRESSURE: 1878 -1612.53 -20.5834 -34.5151 -28.3509 -1626.46 30.4607 -38.2309 34.0136 -1590.21 ENERGY: 1878 3148.3660 4100.5196 5702.7759 13.3327 -108991.0400 6099.6681 0.0000 0.0000 0.0000 -89926.3777 0.0000 -89926.3777 -89926.3777 0.0000 -1656.4530 -1609.7337 389376.0663 -1656.4530 -1609.7337 LINE MINIMIZER BRACKET: DX 0.000468906 0.000937811 DU -4.29844 3.99272 DUDX -13715.7 -4730.49 13265.5 PRESSURE: 1879 -1656.89 -19.4457 -37.5288 -19.4457 -1656.58 32.6077 -37.5288 32.6077 -1610.37 GPRESSURE: 1879 -1628.79 -17.0516 -35.8719 -23.5378 -1624.65 29.7197 -38.2605 31.0699 -1588.99 ENERGY: 1879 3132.1973 4093.8556 5703.1801 13.3846 -108966.8078 6093.1920 0.0000 0.0000 0.0000 -89930.9982 0.0000 -89930.9982 -89930.9982 0.0000 -1641.2806 -1614.1429 389376.0663 -1641.2806 -1614.1429 LINE MINIMIZER BRACKET: DX 0.000246791 0.00069102 DU -0.627835 4.62055 DUDX -4730.49 0.930944 13265.5 LINE MINIMIZER REDUCING GRADIENT FROM 25952.7 TO 25.9527 PRESSURE: 1880 -1662.23 -18.2662 -39.5656 -18.2662 -1652.31 33.4462 -39.5656 33.4462 -1606.37 GPRESSURE: 1880 -1636.4 -15.5111 -39.2928 -23.172 -1623.48 30.7899 -41.7077 32.6684 -1586.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880 3131.1578 4095.4472 5702.8639 13.3626 -108980.0358 6097.3573 0.0000 0.0000 0.0000 -89939.8470 0.0000 -89939.8470 -89939.8470 0.0000 -1640.3031 -1615.3773 389376.0663 -1640.3031 -1615.3773 PRESSURE: 1881 -1669.64 -16.9661 -41.5001 -16.9661 -1649.95 34.2883 -41.5001 34.2883 -1604.1 GPRESSURE: 1881 -1644.48 -13.8625 -42.6318 -22.7112 -1622.57 31.9104 -45.0617 34.317 -1583.72 ENERGY: 1881 3133.1414 4097.7749 5702.5741 13.3680 -108993.4077 6101.7387 0.0000 0.0000 0.0000 -89944.8105 0.0000 -89944.8105 -89944.8105 0.0000 -1641.2297 -1616.9238 389376.0663 -1641.2297 -1616.9238 PRESSURE: 1882 -1690.57 -14.361 -45.0181 -14.361 -1650.29 35.7548 -45.0181 35.7548 -1604.5 GPRESSURE: 1882 -1661.94 -10.596 -48.9688 -21.8354 -1620.89 34.0643 -51.4495 37.5564 -1579.01 ENERGY: 1882 3146.1847 4104.6419 5702.0742 13.4594 -109020.2481 6111.1637 0.0000 0.0000 0.0000 -89942.7241 0.0000 -89942.7241 -89942.7241 0.0000 -1648.4530 -1620.6131 389376.0663 -1648.4530 -1620.6131 LINE MINIMIZER BRACKET: DX 0.000419096 0.000838192 DU -4.96353 2.08642 DUDX -16497 -7030.87 11952.9 PRESSURE: 1883 -1676.42 -15.9872 -42.8197 -15.9872 -1649.27 34.8467 -42.8197 34.8467 -1603.46 GPRESSURE: 1883 -1650.74 -12.634 -44.9884 -22.3636 -1621.9 32.7048 -47.437 35.5068 -1581.9 ENERGY: 1883 3136.5479 4099.9671 5702.3772 13.3893 -109003.2895 6105.1152 0.0000 0.0000 0.0000 -89945.8929 0.0000 -89945.8929 -89945.8929 0.0000 -1643.0496 -1618.1810 389376.0663 -1643.0496 -1618.1810 LINE MINIMIZER BRACKET: DX 0.000309516 0.000528676 DU -1.08236 3.16878 DUDX -7030.87 -30.161 11952.9 PRESSURE: 1884 -1677.7 -15.841 -43.037 -15.841 -1649.23 34.943 -43.037 34.943 -1603.44 GPRESSURE: 1884 -1651.84 -12.4455 -45.3814 -22.3268 -1621.77 32.8434 -47.8347 35.7137 -1581.6 ENERGY: 1884 3137.2947 4100.3817 5702.3450 13.3944 -109004.9781 6105.7040 0.0000 0.0000 0.0000 -89945.8583 0.0000 -89945.8583 -89945.8583 0.0000 -1643.4569 -1618.4048 389376.0663 -1643.4569 -1618.4048 LINE MINIMIZER BRACKET: DX 0.000309516 5.28676e-05 DU -1.08236 0.0345684 DUDX -7030.87 -30.161 1166.42 PRESSURE: 1885 -1676.55 -15.9701 -42.8424 -15.9701 -1649.27 34.8527 -42.8424 34.8527 -1603.45 GPRESSURE: 1885 -1650.85 -12.6122 -45.0287 -22.3577 -1621.89 32.7155 -47.4771 35.5236 -1581.87 ENERGY: 1885 3136.6204 4100.0080 5702.3739 13.3898 -109003.4613 6105.1739 0.0000 0.0000 0.0000 -89945.8952 0.0000 -89945.8952 -89945.8952 0.0000 -1643.0919 -1618.2063 389376.0663 -1643.0919 -1618.2063 LINE MINIMIZER BRACKET: DX 5.28676e-06 4.75809e-05 DU -0.00234339 0.0369118 DUDX -30.161 89.4931 1166.42 PRESSURE: 1886 -1676.54 -15.9736 -42.839 -15.9736 -1649.27 34.8535 -42.839 34.8535 -1603.46 GPRESSURE: 1886 -1650.84 -12.6163 -45.0234 -22.36 -1621.9 32.7158 -47.4719 35.5233 -1581.88 ENERGY: 1886 3136.6131 4100.0039 5702.3743 13.3898 -109003.4459 6105.1680 0.0000 0.0000 0.0000 -89945.8968 0.0000 -89945.8968 -89945.8968 0.0000 -1643.0894 -1618.2055 389376.0663 -1643.0894 -1618.2055 LINE MINIMIZER BRACKET: DX 4.75809e-06 5.28676e-07 DU -0.00395058 0.00160719 DUDX -30.161 77.5164 89.4931 PRESSURE: 1887 -1676.53 -15.9737 -42.8371 -15.9737 -1649.27 34.8539 -42.8371 34.8539 -1603.46 GPRESSURE: 1887 -1650.83 -12.6167 -45.0199 -22.3591 -1621.89 32.7158 -47.4683 35.5227 -1581.88 ENERGY: 1887 3136.6066 4100.0002 5702.3746 13.3897 -109003.4284 6105.1627 0.0000 0.0000 0.0000 -89945.8945 0.0000 -89945.8945 -89945.8945 0.0000 -1643.0836 -1618.2013 389376.0663 -1643.0836 -1618.2013 LINE MINIMIZER BRACKET: DX 4.75809e-07 5.28676e-07 DU -0.00226235 0.00160719 DUDX 66.7379 77.5164 89.4931 PRESSURE: 1888 -1676.54 -15.9736 -42.839 -15.9736 -1649.27 34.8535 -42.839 34.8535 -1603.46 GPRESSURE: 1888 -1650.84 -12.6163 -45.0234 -22.36 -1621.9 32.7158 -47.4719 35.5233 -1581.88 ENERGY: 1888 3136.6131 4100.0039 5702.3743 13.3898 -109003.4459 6105.1680 0.0000 0.0000 0.0000 -89945.8968 0.0000 -89945.8968 -89945.8968 0.0000 -1643.0894 -1618.2055 389376.0663 -1643.0894 -1618.2055 LINE MINIMIZER REDUCING GRADIENT FROM 27867 TO 27.867 PRESSURE: 1889 -1650.21 -17.911 -42.8491 -17.911 -1625.74 32.779 -42.8491 32.779 -1585.51 GPRESSURE: 1889 -1638.83 -15.8406 -44.1563 -25.4744 -1618.12 30.7975 -46.5559 34.0588 -1575.82 ENERGY: 1889 3129.1559 4098.0845 5702.1145 13.4309 -109006.8320 6109.0516 0.0000 0.0000 0.0000 -89954.9946 0.0000 -89954.9946 -89954.9946 0.0000 -1620.4858 -1610.9249 389376.0663 -1620.4858 -1610.9249 PRESSURE: 1890 -1626.21 -19.8096 -42.826 -19.8096 -1604.28 30.7398 -42.826 30.7398 -1569.41 GPRESSURE: 1890 -1627.39 -19.0421 -43.291 -28.5644 -1614.67 28.971 -45.6359 32.6888 -1569.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 3124.7117 4096.9112 5701.8812 13.4878 -109010.4278 6113.1529 0.0000 0.0000 0.0000 -89960.2830 0.0000 -89960.2830 -89960.2830 0.0000 -1599.9644 -1604.0191 389376.0663 -1599.9644 -1604.0191 PRESSURE: 1891 -1584.7 -23.3969 -42.432 -23.3969 -1566.72 26.4583 -42.432 26.4583 -1542.06 GPRESSURE: 1891 -1605.67 -25.2453 -41.313 -34.5802 -1607.92 25.2883 -43.5604 29.9404 -1558.33 ENERGY: 1891 3124.8764 4096.7963 5701.4934 13.6501 -109017.5720 6122.0197 0.0000 0.0000 0.0000 -89958.7361 0.0000 -89958.7361 -89958.7361 0.0000 -1564.4921 -1590.6388 389376.0663 -1564.4921 -1590.6388 LINE MINIMIZER BRACKET: DX 0.000399002 0.000798005 DU -5.28838 1.54689 DUDX -17977.8 -8079.63 11768 PRESSURE: 1892 -1608.44 -21.3176 -42.6949 -21.3176 -1588.35 29.0338 -42.6949 29.0338 -1557.58 GPRESSURE: 1892 -1618.45 -21.6008 -42.507 -31.046 -1612.01 27.4781 -44.8112 31.5681 -1565.28 ENERGY: 1892 3123.3243 4096.5073 5701.7122 13.5454 -109013.3409 6116.6211 0.0000 0.0000 0.0000 -89961.6306 0.0000 -89961.6306 -89961.6306 0.0000 -1584.7912 -1598.5779 389376.0663 -1584.7912 -1598.5779 LINE MINIMIZER BRACKET: DX 0.000321798 0.000476207 DU -1.34765 2.89454 DUDX -8079.63 -86.9096 11768 PRESSURE: 1893 -1605.87 -21.5321 -42.6752 -21.5321 -1586.06 28.7791 -42.6752 28.7791 -1555.91 GPRESSURE: 1893 -1617.09 -21.971 -42.3915 -31.4038 -1611.58 27.2572 -44.6896 31.4047 -1564.57 ENERGY: 1893 3123.2857 4096.4886 5701.6887 13.5548 -109013.7363 6117.1465 0.0000 0.0000 0.0000 -89961.5719 0.0000 -89961.5719 -89961.5719 0.0000 -1582.6139 -1597.7458 389376.0663 -1582.6139 -1597.7458 LINE MINIMIZER BRACKET: DX 0.000321798 4.76207e-05 DU -1.34765 0.0587432 DUDX -8079.63 -86.9096 1097.24 PRESSURE: 1894 -1608.18 -21.3354 -42.6987 -21.3354 -1588.11 29.0111 -42.6987 29.0111 -1557.41 GPRESSURE: 1894 -1618.31 -21.6344 -42.5007 -31.0782 -1611.95 27.4595 -44.8053 31.5548 -1565.2 ENERGY: 1894 3123.3185 4096.5049 5701.7099 13.5464 -109013.3732 6116.6735 0.0000 0.0000 0.0000 -89961.6201 0.0000 -89961.6201 -89961.6201 0.0000 -1584.5651 -1598.4874 389376.0663 -1584.5651 -1598.4874 LINE MINIMIZER BRACKET: DX 0.000321798 4.76207e-06 DU -1.34765 0.0105246 DUDX -8079.63 -86.9096 31.4928 PRESSURE: 1895 -1608.41 -21.3197 -42.6959 -21.3197 -1588.33 29.0322 -42.6959 29.0322 -1557.57 GPRESSURE: 1895 -1618.44 -21.6046 -42.5071 -31.0497 -1612 27.4767 -44.8112 31.5674 -1565.27 ENERGY: 1895 3123.3237 4096.5070 5701.7120 13.5455 -109013.3452 6116.6263 0.0000 0.0000 0.0000 -89961.6307 0.0000 -89961.6307 -89961.6307 0.0000 -1584.7697 -1598.5699 389376.0663 -1584.7697 -1598.5699 LINE MINIMIZER BRACKET: DX 4.76207e-07 4.28587e-06 DU -4.44634e-05 0.0105691 DUDX -86.9096 -75.0684 31.4928 PRESSURE: 1896 -1608.39 -21.3212 -42.6956 -21.3212 -1588.31 29.0296 -42.6956 29.0296 -1557.55 GPRESSURE: 1896 -1618.43 -21.6074 -42.506 -31.0524 -1612 27.4747 -44.81 31.5656 -1565.26 ENERGY: 1896 3123.3231 4096.5068 5701.7118 13.5456 -109013.3495 6116.6310 0.0000 0.0000 0.0000 -89961.6311 0.0000 -89961.6311 -89961.6311 0.0000 -1584.7508 -1598.5632 389376.0663 -1584.7508 -1598.5632 LINE MINIMIZER BRACKET: DX 4.28587e-07 3.85728e-06 DU -0.000466717 0.0110358 DUDX -75.0684 -64.408 31.4928 PRESSURE: 1897 -1608.37 -21.3231 -42.6954 -21.3231 -1588.29 29.0276 -42.6954 29.0276 -1557.54 GPRESSURE: 1897 -1618.41 -21.6106 -42.505 -31.0555 -1612 27.4729 -44.809 31.5644 -1565.26 ENERGY: 1897 3123.3227 4096.5066 5701.7116 13.5457 -109013.3531 6116.6352 0.0000 0.0000 0.0000 -89961.6313 0.0000 -89961.6313 -89961.6313 0.0000 -1584.7334 -1598.5569 389376.0663 -1584.7334 -1598.5569 LINE MINIMIZER BRACKET: DX 3.85728e-07 3.47155e-06 DU -0.000158478 0.0111943 DUDX -64.408 -54.8207 31.4928 PRESSURE: 1898 -1608.35 -21.3215 -42.6969 -21.3215 -1588.27 29.0247 -42.6969 29.0247 -1557.52 GPRESSURE: 1898 -1618.4 -21.6101 -42.5057 -31.0549 -1611.99 27.4703 -44.8096 31.5619 -1565.25 ENERGY: 1898 3123.3222 4096.5065 5701.7114 13.5457 -109013.3521 6116.6391 0.0000 0.0000 0.0000 -89961.6272 0.0000 -89961.6272 -89961.6272 0.0000 -1584.7136 -1598.5469 389376.0663 -1584.7136 -1598.5469 LINE MINIMIZER BRACKET: DX 3.85728e-07 3.47155e-07 DU -0.000158478 0.00410395 DUDX -64.408 -54.8207 -46.1776 PRESSURE: 1899 -1608.37 -21.3231 -42.6954 -21.3231 -1588.29 29.0276 -42.6954 29.0276 -1557.54 GPRESSURE: 1899 -1618.41 -21.6106 -42.505 -31.0555 -1612 27.4729 -44.809 31.5644 -1565.26 ENERGY: 1899 3123.3227 4096.5066 5701.7116 13.5457 -109013.3531 6116.6352 0.0000 0.0000 0.0000 -89961.6313 0.0000 -89961.6313 -89961.6313 0.0000 -1584.7334 -1598.5569 389376.0663 -1584.7334 -1598.5569 LINE MINIMIZER REDUCING GRADIENT FROM 27460.7 TO 27.4607 PRESSURE: 1900 -1608.98 -19.0784 -43.1229 -19.0784 -1583.68 29.0444 -43.1229 29.0444 -1549.97 GPRESSURE: 1900 -1622.21 -18.6495 -42.0308 -28.0008 -1612.68 27.5746 -44.0167 32.2143 -1562.17 TIMING: 1900 CPU: 312.954, 0.167951/step Wall: 312.954, 0.167951/step, 0.0979716 hours remaining, 2581.421875 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: 1900 3119.7288 4095.0803 5701.3953 13.5835 -109020.8115 6120.7136 0.0000 0.0000 0.0000 -89970.3099 0.0000 -89970.3099 -89970.3099 0.0000 -1580.8780 -1599.0203 389376.0663 -1580.8780 -1599.0203 PRESSURE: 1901 -1611.93 -16.8469 -43.464 -16.8469 -1580.91 29.1262 -43.464 29.1262 -1544.11 GPRESSURE: 1901 -1626.61 -15.7086 -41.497 -24.9765 -1613.52 27.7849 -43.1773 32.9832 -1559.17 ENERGY: 1901 3119.3858 4094.4415 5701.1037 13.6330 -109028.3634 6125.0236 0.0000 0.0000 0.0000 -89974.7758 0.0000 -89974.7758 -89974.7758 0.0000 -1578.9868 -1599.7673 389376.0663 -1578.9868 -1599.7673 PRESSURE: 1902 -1624.55 -12.2063 -43.8637 -12.2063 -1580.96 29.1236 -43.8637 29.1236 -1537.68 GPRESSURE: 1902 -1636.95 -9.66416 -40.2531 -18.7877 -1615.63 28.1927 -41.3267 34.5158 -1553.58 ENERGY: 1902 3128.4608 4095.5359 5700.5948 13.7670 -109043.7262 6134.3594 0.0000 0.0000 0.0000 -89971.0084 0.0000 -89971.0084 -89971.0084 0.0000 -1581.0642 -1602.0520 389376.0663 -1581.0642 -1602.0520 LINE MINIMIZER BRACKET: DX 0.000396444 0.000792888 DU -4.46592 3.76734 DUDX -16790.4 -6098.85 15373.6 PRESSURE: 1903 -1614.6 -15.5827 -43.6571 -15.5827 -1580.22 29.1152 -43.6571 29.1152 -1541.63 GPRESSURE: 1903 -1629.33 -14.0492 -41.2181 -23.2718 -1614.09 27.8674 -42.7222 33.3801 -1557.58 ENERGY: 1903 3120.6207 4094.4290 5700.9506 13.6659 -109032.6812 6127.5498 0.0000 0.0000 0.0000 -89975.4651 0.0000 -89975.4651 -89975.4651 0.0000 -1578.8169 -1600.3368 389376.0663 -1578.8169 -1600.3368 LINE MINIMIZER BRACKET: DX 0.000222838 0.00057005 DU -0.689362 4.4567 DUDX -6098.85 -77.3534 15373.6 PRESSURE: 1904 -1615.39 -15.2609 -43.6852 -15.2609 -1580.11 29.1129 -43.6852 29.1129 -1541.1 GPRESSURE: 1904 -1630.04 -13.6259 -41.1265 -22.839 -1614.23 27.8926 -42.5856 33.4857 -1557.2 ENERGY: 1904 3121.1017 4094.4660 5700.9128 13.6750 -109033.7836 6128.2081 0.0000 0.0000 0.0000 -89975.4201 0.0000 -89975.4201 -89975.4201 0.0000 -1578.8661 -1600.4901 389376.0663 -1578.8661 -1600.4901 LINE MINIMIZER BRACKET: DX 0.000222838 5.7005e-05 DU -0.689362 0.0449939 DUDX -6098.85 -77.3534 1464.4 PRESSURE: 1905 -1614.69 -15.5424 -43.6608 -15.5424 -1580.21 29.1151 -43.6608 29.1151 -1541.58 GPRESSURE: 1905 -1629.41 -13.9992 -41.2102 -23.2203 -1614.11 27.8701 -42.7096 33.3903 -1557.55 ENERGY: 1905 3120.6657 4094.4320 5700.9468 13.6668 -109032.7997 6127.6154 0.0000 0.0000 0.0000 -89975.4730 0.0000 -89975.4730 -89975.4730 0.0000 -1578.8283 -1600.3601 389376.0663 -1578.8283 -1600.3601 LINE MINIMIZER BRACKET: DX 5.7005e-06 5.13045e-05 DU -0.00782926 0.0528232 DUDX -77.3534 76.7958 1464.4 PRESSURE: 1906 -1614.67 -15.5452 -43.6632 -15.5452 -1580.21 29.1148 -43.6632 29.1148 -1541.59 GPRESSURE: 1906 -1629.4 -14.003 -41.2137 -23.2243 -1614.11 27.8697 -42.7133 33.3888 -1557.55 ENERGY: 1906 3120.6612 4094.4317 5700.9472 13.6667 -109032.7855 6127.6088 0.0000 0.0000 0.0000 -89975.4699 0.0000 -89975.4699 -89975.4699 0.0000 -1578.8249 -1600.3555 389376.0663 -1578.8249 -1600.3555 LINE MINIMIZER BRACKET: DX 5.7005e-07 5.13045e-05 DU -0.00306624 0.0528232 DUDX 61.3585 76.7958 1464.4 PRESSURE: 1907 -1614.69 -15.5424 -43.6608 -15.5424 -1580.21 29.1151 -43.6608 29.1151 -1541.58 GPRESSURE: 1907 -1629.41 -13.9992 -41.2102 -23.2203 -1614.11 27.8701 -42.7096 33.3903 -1557.55 ENERGY: 1907 3120.6657 4094.4320 5700.9468 13.6668 -109032.7997 6127.6154 0.0000 0.0000 0.0000 -89975.4730 0.0000 -89975.4730 -89975.4730 0.0000 -1578.8283 -1600.3601 389376.0663 -1578.8283 -1600.3601 LINE MINIMIZER REDUCING GRADIENT FROM 24986.1 TO 24.9861 PRESSURE: 1908 -1615.78 -20.6129 -45.182 -20.6129 -1587.76 31.3135 -45.182 31.3135 -1546.47 GPRESSURE: 1908 -1620.4 -17.599 -43.0796 -27.3407 -1606.72 31.2179 -44.3535 36.322 -1554.52 ENERGY: 1908 3123.2594 4092.8706 5700.6183 13.6453 -109045.3161 6131.3516 0.0000 0.0000 0.0000 -89983.5710 0.0000 -89983.5710 -89983.5710 0.0000 -1583.3380 -1593.8813 389376.0663 -1583.3380 -1593.8813 PRESSURE: 1909 -1618.99 -25.5694 -46.5145 -25.5694 -1597.11 33.6016 -46.5145 33.6016 -1553.03 GPRESSURE: 1909 -1611.88 -21.1318 -44.8232 -31.3951 -1599.54 34.68 -45.8783 39.3808 -1551.67 ENERGY: 1909 3128.8091 4092.1089 5700.3191 13.6491 -109057.9568 6135.2946 0.0000 0.0000 0.0000 -89987.7761 0.0000 -89987.7761 -89987.7761 0.0000 -1589.7089 -1587.6952 389376.0663 -1589.7089 -1587.6952 PRESSURE: 1910 -1631.53 -35.2501 -48.9118 -35.2501 -1620.92 38.0723 -48.9118 38.0723 -1571.15 GPRESSURE: 1910 -1596.11 -28.0898 -48.2279 -39.4091 -1585.52 41.5833 -48.8809 45.5077 -1546.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 3148.7978 4092.9790 5699.8088 13.7336 -109083.4480 6143.8128 0.0000 0.0000 0.0000 -89984.3160 0.0000 -89984.3160 -89984.3160 0.0000 -1607.8645 -1576.0272 389376.0663 -1607.8645 -1576.0272 LINE MINIMIZER BRACKET: DX 0.000406135 0.00081227 DU -4.20509 3.46006 DUDX -15261.2 -5521.14 14023.9 PRESSURE: 1911 -1621.67 -28.3112 -47.2913 -28.3112 -1603.1 34.8817 -47.2913 34.8817 -1557.42 GPRESSURE: 1911 -1607.22 -23.088 -45.8579 -33.6504 -1595.49 36.6333 -46.7949 41.1112 -1550.08 ENERGY: 1911 3133.2489 4092.0315 5700.1632 13.6625 -109065.0820 6137.6126 0.0000 0.0000 0.0000 -89988.3632 0.0000 -89988.3632 -89988.3632 0.0000 -1594.0615 -1584.2666 389376.0663 -1594.0615 -1584.2666 LINE MINIMIZER BRACKET: DX 0.000229256 0.000583014 DU -0.587157 4.04722 DUDX -5521.14 -14.592 14023.9 LINE MINIMIZER REDUCING GRADIENT FROM 19455.2 TO 19.4552 PRESSURE: 1912 -1625.56 -27.4986 -44.3877 -27.4986 -1612.7 31.5402 -44.3877 31.5402 -1564.85 GPRESSURE: 1912 -1609.06 -21.6868 -42.6997 -32.2102 -1599.78 32.3782 -44.9546 37.0695 -1551.95 ENERGY: 1912 3133.7291 4090.1674 5699.9016 13.6937 -109073.9556 6141.0131 0.0000 0.0000 0.0000 -89995.4508 0.0000 -89995.4508 -89995.4508 0.0000 -1601.0367 -1586.9327 389376.0663 -1601.0367 -1586.9327 PRESSURE: 1913 -1630.9 -26.5528 -41.4156 -26.5528 -1623.6 28.0871 -41.4156 28.0871 -1573.64 GPRESSURE: 1913 -1611.13 -20.1928 -39.5074 -30.6763 -1604.17 28.0424 -43.0768 32.9405 -1554.01 ENERGY: 1913 3136.7839 4088.9149 5699.6627 13.7527 -109082.8128 6144.5669 0.0000 0.0000 0.0000 -89999.1318 0.0000 -89999.1318 -89999.1318 0.0000 -1609.3807 -1589.7710 389376.0663 -1609.3807 -1589.7710 PRESSURE: 1914 -1646.27 -24.3307 -35.3546 -24.3307 -1650.01 21.2439 -35.3546 21.2439 -1595.29 GPRESSURE: 1914 -1616.26 -16.9771 -33.1277 -27.3972 -1613.88 19.5138 -39.3218 24.8034 -1558.75 ENERGY: 1914 3150.6170 4088.2476 5699.2530 13.9528 -109100.8350 6152.1460 0.0000 0.0000 0.0000 -89996.6186 0.0000 -89996.6186 -89996.6186 0.0000 -1630.5211 -1596.2972 389376.0663 -1630.5211 -1596.2972 LINE MINIMIZER BRACKET: DX 0.00044834 0.000896681 DU -3.68098 2.51312 DUDX -12002 -4544.07 10398.9 PRESSURE: 1915 -1634.94 -25.8689 -39.5896 -25.8689 -1631.13 25.9316 -39.5896 25.9316 -1579.79 GPRESSURE: 1915 -1612.52 -19.1883 -37.5692 -29.6445 -1607.05 25.3514 -41.9464 30.3763 -1555.43 ENERGY: 1915 3139.9618 4088.4466 5699.5263 13.8030 -109088.3435 6146.8430 0.0000 0.0000 0.0000 -89999.7628 0.0000 -89999.7628 -89999.7628 0.0000 -1615.2858 -1591.6690 389376.0663 -1615.2858 -1591.6690 LINE MINIMIZER BRACKET: DX 0.000277304 0.000619376 DU -0.631016 3.14414 DUDX -4544.07 72.7656 10398.9 PRESSURE: 1916 -1634.52 -25.9445 -39.7828 -25.9445 -1630.37 26.1409 -39.7828 26.1409 -1579.16 GPRESSURE: 1916 -1612.39 -19.2951 -37.7737 -29.753 -1606.77 25.6147 -42.0699 30.6255 -1555.29 ENERGY: 1916 3139.5997 4088.4829 5699.5395 13.7975 -109087.7994 6146.6127 0.0000 0.0000 0.0000 -89999.7671 0.0000 -89999.7671 -89999.7671 0.0000 -1614.6804 -1591.4848 389376.0663 -1614.6804 -1591.4848 LINE MINIMIZER BRACKET: DX 0.000249574 2.77304e-05 DU -0.635344 0.00432823 DUDX -4544.07 -389.114 72.7656 PRESSURE: 1917 -1634.67 -25.9244 -39.7169 -25.9244 -1630.65 26.0736 -39.7169 26.0736 -1579.39 GPRESSURE: 1917 -1612.45 -19.2642 -37.704 -29.7214 -1606.88 25.5279 -42.029 30.5445 -1555.34 ENERGY: 1917 3139.7278 4088.4697 5699.5348 13.7994 -109088.0009 6146.6948 0.0000 0.0000 0.0000 -89999.7744 0.0000 -89999.7744 -89999.7744 0.0000 -1614.9031 -1591.5582 389376.0663 -1614.9031 -1591.5582 LINE MINIMIZER BRACKET: DX 9.89579e-06 1.78346e-05 DU -0.00729389 0.0116221 DUDX -389.114 -224.289 72.7656 PRESSURE: 1918 -1634.71 -25.9171 -39.6994 -25.9171 -1630.71 26.057 -39.6994 26.057 -1579.44 GPRESSURE: 1918 -1612.46 -19.2543 -37.6857 -29.7113 -1606.91 25.5071 -42.0171 30.5245 -1555.36 ENERGY: 1918 3139.7576 4088.4667 5699.5337 13.7999 -109088.0472 6146.7137 0.0000 0.0000 0.0000 -89999.7757 0.0000 -89999.7757 -89999.7757 0.0000 -1614.9544 -1591.5749 389376.0663 -1614.9544 -1591.5749 LINE MINIMIZER BRACKET: DX 2.2833e-06 1.55513e-05 DU -0.00125747 0.0128796 DUDX -224.289 -186.279 72.7656 PRESSURE: 1919 -1634.73 -25.9132 -39.6877 -25.9132 -1630.75 26.0414 -39.6877 26.0414 -1579.47 GPRESSURE: 1919 -1612.46 -19.2486 -37.673 -29.7054 -1606.92 25.4882 -42.0094 30.5066 -1555.36 ENERGY: 1919 3139.7779 4088.4646 5699.5330 13.8002 -109088.0717 6146.7266 0.0000 0.0000 0.0000 -89999.7694 0.0000 -89999.7694 -89999.7694 0.0000 -1614.9824 -1591.5792 389376.0663 -1614.9824 -1591.5792 LINE MINIMIZER BRACKET: DX 2.2833e-06 1.55513e-06 DU -0.00125747 0.00625512 DUDX -224.289 -186.279 -160.392 PRESSURE: 1920 -1634.71 -25.9171 -39.6994 -25.9171 -1630.71 26.057 -39.6994 26.057 -1579.44 GPRESSURE: 1920 -1612.46 -19.2543 -37.6857 -29.7113 -1606.91 25.5071 -42.0171 30.5245 -1555.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920 3139.7576 4088.4667 5699.5337 13.7999 -109088.0472 6146.7137 0.0000 0.0000 0.0000 -89999.7756 0.0000 -89999.7756 -89999.7756 0.0000 -1614.9544 -1591.5749 389376.0663 -1614.9544 -1591.5749 LINE MINIMIZER REDUCING GRADIENT FROM 21781.5 TO 21.7815 PRESSURE: 1921 -1627.73 -28.5209 -39.5948 -28.5209 -1620.86 30.8498 -39.5948 30.8498 -1571.46 GPRESSURE: 1921 -1612.65 -21.2571 -37.2642 -30.4281 -1603.47 30.2625 -42.6761 35.5557 -1555.6 ENERGY: 1921 3135.8222 4085.8519 5699.2725 13.7971 -109091.7076 6149.5837 0.0000 0.0000 0.0000 -90007.3802 0.0000 -90007.3802 -90007.3802 0.0000 -1606.6837 -1590.5738 389376.0663 -1606.6837 -1590.5738 PRESSURE: 1922 -1622.3 -31.0804 -39.3815 -31.0804 -1612.5 35.5461 -39.3815 35.5461 -1564.76 GPRESSURE: 1922 -1613.06 -23.2233 -36.7751 -31.1097 -1600.22 34.9403 -43.27 40.5203 -1555.88 ENERGY: 1922 3134.0010 4083.8221 5699.0313 13.8098 -109095.3816 6152.6142 0.0000 0.0000 0.0000 -90012.1032 0.0000 -90012.1032 -90012.1032 0.0000 -1599.8538 -1589.7170 389376.0663 -1599.8538 -1589.7170 PRESSURE: 1923 -1616.1 -35.9967 -38.6148 -35.9967 -1600.35 44.8761 -38.6148 44.8761 -1555.45 GPRESSURE: 1923 -1614.55 -26.9905 -35.5811 -32.3089 -1594.32 44.3194 -44.231 50.4143 -1556.77 ENERGY: 1923 3136.7142 4081.5144 5698.6084 13.8824 -109102.8955 6159.1675 0.0000 0.0000 0.0000 -90013.0086 0.0000 -90013.0086 -90013.0086 0.0000 -1590.6342 -1588.5476 389376.0663 -1590.6342 -1588.5476 PRESSURE: 1924 -1622.15 -45.2008 -35.8803 -45.2008 -1594.06 63.4017 -35.8803 63.4017 -1553.41 GPRESSURE: 1924 -1620.1 -33.9588 -32.506 -34.2302 -1584.75 63.2107 -45.5138 70.2443 -1560.03 ENERGY: 1924 3167.7244 4083.8896 5698.0007 14.2165 -109118.5589 6174.3305 0.0000 0.0000 0.0000 -89980.3972 0.0000 -89980.3972 -89980.3972 0.0000 -1589.8749 -1588.2934 389376.0663 -1589.8749 -1588.2934 LINE MINIMIZER BRACKET: DX 0.000824632 0.00164926 DU -0.905405 32.6114 DUDX -7997.39 5844.75 33818 PRESSURE: 1925 -1617.96 -33.9724 -38.9838 -33.9724 -1604.76 40.9386 -38.9838 40.9386 -1558.71 GPRESSURE: 1925 -1613.82 -25.4471 -36.1093 -31.8409 -1596.74 40.3432 -43.8497 46.2284 -1556.35 ENERGY: 1925 3134.5378 4082.2013 5698.7767 13.8442 -109099.7232 6156.3280 0.0000 0.0000 0.0000 -90014.0350 0.0000 -90014.0350 -90014.0350 0.0000 -1593.8114 -1588.9706 389376.0663 -1593.8114 -1588.9706 LINE MINIMIZER BRACKET: DX 0.000477522 0.000347111 DU -1.93183 1.02643 DUDX -7997.39 8.77469 5844.75 LINE MINIMIZER REDUCING GRADIENT FROM 24748.4 TO 24.7484 PRESSURE: 1926 -1609.46 -36.4314 -35.3815 -36.4314 -1612.71 33.2163 -35.3815 33.2163 -1557.31 GPRESSURE: 1926 -1606.08 -29.3677 -32.7996 -32.4881 -1602.62 35.6852 -40.4155 41.4356 -1558.27 ENERGY: 1926 3132.2824 4080.4148 5698.2072 13.8209 -109114.3511 6162.9661 0.0000 0.0000 0.0000 -90026.6598 0.0000 -90026.6598 -90026.6598 0.0000 -1593.1604 -1588.9914 389376.0663 -1593.1604 -1588.9914 PRESSURE: 1927 -1608.23 -38.5603 -31.3359 -38.5603 -1627.29 25.3913 -31.3359 25.3913 -1562.19 GPRESSURE: 1927 -1599.46 -33.0474 -29.2588 -32.9553 -1609 30.9591 -36.7676 36.5313 -1560.62 ENERGY: 1927 3139.3476 4081.0672 5697.7099 13.8389 -109129.2273 6170.3893 0.0000 0.0000 0.0000 -90026.8743 0.0000 -90026.8743 -90026.8743 0.0000 -1599.2355 -1589.6930 389376.0663 -1599.2355 -1589.6930 PRESSURE: 1928 -1627.43 -41.8191 -22.2667 -41.8191 -1676.05 9.52968 -22.2667 9.52968 -1590.67 GPRESSURE: 1928 -1589.48 -39.6712 -21.8599 -33.2694 -1622.99 21.368 -29.1779 26.441 -1566.27 ENERGY: 1928 3181.6307 4089.6965 5696.9316 13.9982 -109159.6467 6187.7515 0.0000 0.0000 0.0000 -89989.6382 0.0000 -89989.6382 -89989.6382 0.0000 -1631.3841 -1592.9112 389376.0663 -1631.3841 -1592.9112 LINE MINIMIZER BRACKET: DX 0.000759855 0.00151971 DU -0.21451 37.2362 DUDX -8444.36 7946.16 41162.4 PRESSURE: 1929 -1607.85 -37.5392 -33.3064 -37.5392 -1619.43 29.1639 -33.3064 29.1639 -1558.98 GPRESSURE: 1929 -1602.45 -31.27 -30.9632 -32.7201 -1605.87 33.2276 -38.517 38.899 -1559.37 ENERGY: 1929 3134.7705 4080.4476 5697.9410 13.8250 -109121.9733 6166.7048 0.0000 0.0000 0.0000 -90028.2844 0.0000 -90028.2844 -90028.2844 0.0000 -1595.4243 -1589.2293 389376.0663 -1595.4243 -1589.2293 LINE MINIMIZER BRACKET: DX 0.000392962 0.000366893 DU -1.62461 1.4101 DUDX -8444.36 18.057 7946.16 LINE MINIMIZER REDUCING GRADIENT FROM 23377.1 TO 23.3771 PRESSURE: 1930 -1621.43 -36.6998 -41.9565 -36.6998 -1633.92 36.1351 -41.9565 36.1351 -1578.58 GPRESSURE: 1930 -1601.12 -31.6187 -39.086 -31.3691 -1603.22 37.161 -45.6346 41.1215 -1560.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 3139.0949 4083.1539 5697.4321 13.8264 -109146.3585 6173.2526 0.0000 0.0000 0.0000 -90039.5985 0.0000 -90039.5985 -90039.5985 0.0000 -1611.3099 -1588.4008 389376.0663 -1611.3099 -1588.4008 PRESSURE: 1931 -1642.35 -35.2483 -50.2769 -35.2483 -1654.75 43.2775 -50.2769 43.2775 -1604.33 GPRESSURE: 1931 -1601.25 -31.5235 -47.0205 -29.604 -1601.09 41.3077 -52.5836 43.5217 -1562.9 ENERGY: 1931 3153.7255 4088.3517 5696.9962 13.9362 -109171.0321 6180.5604 0.0000 0.0000 0.0000 -90037.4621 0.0000 -90037.4621 -90037.4621 0.0000 -1633.8111 -1588.4129 389376.0663 -1633.8111 -1588.4129 LINE MINIMIZER BRACKET: DX 0.000771647 0.000771647 DU -11.3141 2.13644 DUDX -23377.1 -5928.36 11625.6 PRESSURE: 1932 -1627.73 -36.2719 -44.8625 -36.2719 -1640.19 38.573 -44.8625 38.573 -1586.69 GPRESSURE: 1932 -1601 -31.6361 -41.8441 -30.8147 -1602.31 38.575 -48.0532 41.9407 -1561.52 ENERGY: 1932 3142.9219 4084.6453 5697.2754 13.8515 -109154.7023 6175.6560 0.0000 0.0000 0.0000 -90040.3523 0.0000 -90040.3523 -90040.3523 0.0000 -1618.2044 -1588.2792 389376.0663 -1618.2044 -1588.2792 LINE MINIMIZER BRACKET: DX 0.000262998 0.00050865 DU -0.753762 2.8902 DUDX -5928.36 40.942 11625.6 PRESSURE: 1933 -1627.07 -36.3225 -44.5746 -36.3225 -1639.54 38.314 -44.5746 38.314 -1585.84 GPRESSURE: 1933 -1601.01 -31.6423 -41.5705 -30.8756 -1602.41 38.4182 -47.8147 41.8448 -1561.44 ENERGY: 1933 3142.4853 4084.4831 5697.2907 13.8484 -109153.8669 6175.4117 0.0000 0.0000 0.0000 -90040.3478 0.0000 -90040.3478 -90040.3478 0.0000 -1617.4808 -1588.2879 389376.0663 -1617.4808 -1588.2879 LINE MINIMIZER BRACKET: DX 2.62998e-05 0.00050865 DU -0.004538 2.8902 DUDX -556.524 40.942 11625.6 PRESSURE: 1934 -1627.66 -36.2761 -44.8371 -36.2761 -1640.11 38.5502 -44.8371 38.5502 -1586.6 GPRESSURE: 1934 -1600.99 -31.6357 -41.82 -30.8203 -1602.31 38.5628 -48.0326 41.9346 -1561.51 ENERGY: 1934 3142.8777 4084.6289 5697.2769 13.8512 -109154.6106 6175.6316 0.0000 0.0000 0.0000 -90040.3443 0.0000 -90040.3443 -90040.3443 0.0000 -1618.1235 -1588.2718 389376.0663 -1618.1235 -1588.2718 LINE MINIMIZER BRACKET: DX 2.62998e-06 0.00050865 DU -0.00796673 2.8902 DUDX -18.8108 40.942 11625.6 LINE MINIMIZER REDUCING GRADIENT FROM 20332.6 TO 20.3326 PRESSURE: 1935 -1624.53 -34.651 -39.4926 -34.651 -1634.84 39.762 -39.4926 39.762 -1583.44 GPRESSURE: 1935 -1600.75 -31.2382 -36.9702 -30.0376 -1600.03 38.263 -42.6112 40.6528 -1558.51 ENERGY: 1935 3141.3764 4085.7806 5697.0821 13.8439 -109163.8161 6178.5333 0.0000 0.0000 0.0000 -90047.1996 0.0000 -90047.1996 -90047.1996 0.0000 -1614.2698 -1586.4315 389376.0663 -1614.2698 -1586.4315 PRESSURE: 1936 -1622.9 -33.1034 -34.2518 -33.1034 -1630.8 40.983 -34.2518 40.983 -1581.68 GPRESSURE: 1936 -1600.73 -30.9245 -32.2546 -29.3518 -1597.73 37.984 -37.3295 39.3928 -1555.73 ENERGY: 1936 3142.0763 4087.4546 5696.9072 13.8621 -109173.0417 6181.5986 0.0000 0.0000 0.0000 -90051.1429 0.0000 -90051.1429 -90051.1429 0.0000 -1611.7911 -1584.7328 389376.0663 -1611.7911 -1584.7328 PRESSURE: 1937 -1624.47 -30.1061 -23.7142 -30.1061 -1626.51 43.4762 -23.7142 43.4762 -1581.91 GPRESSURE: 1937 -1601.75 -30.3947 -22.8459 -28.1138 -1593.15 37.5197 -26.8149 36.9384 -1550.38 ENERGY: 1937 3150.0747 4092.3692 5696.6176 13.9739 -109191.5728 6188.2387 0.0000 0.0000 0.0000 -90050.2986 0.0000 -90050.2986 -90050.2986 0.0000 -1610.9636 -1581.7595 389376.0663 -1610.9636 -1581.7595 LINE MINIMIZER BRACKET: DX 0.00040504 0.00081008 DU -3.94321 0.844272 DUDX -13223.4 -6107.32 8157.89 PRESSURE: 1938 -1622.74 -31.8123 -29.7296 -31.8123 -1628.32 42.0047 -29.7296 42.0047 -1581.15 GPRESSURE: 1938 -1600.95 -30.687 -28.204 -28.8039 -1595.75 37.7377 -32.7973 38.2985 -1553.4 ENERGY: 1938 3144.4162 4089.2982 5696.7737 13.8976 -109180.9152 6184.3501 0.0000 0.0000 0.0000 -90052.1794 0.0000 -90052.1794 -90052.1794 0.0000 -1610.7367 -1583.3651 389376.0663 -1610.7367 -1583.3651 LINE MINIMIZER BRACKET: DX 0.000345996 0.000464084 DU -1.03653 1.8808 DUDX -6107.32 -20.9141 8157.89 PRESSURE: 1939 -1622.84 -31.6628 -29.1373 -31.6628 -1628.09 42.1566 -29.1373 42.1566 -1581.16 GPRESSURE: 1939 -1601.04 -30.678 -27.6775 -28.7568 -1595.51 37.7194 -32.2061 38.1668 -1553.1 ENERGY: 1939 3144.8521 4089.5744 5696.7569 13.9038 -109181.9975 6184.7286 0.0000 0.0000 0.0000 -90052.1816 0.0000 -90052.1816 -90052.1816 0.0000 -1610.6963 -1583.2154 389376.0663 -1610.6963 -1583.2154 LINE MINIMIZER BRACKET: DX 4.64084e-05 0.000417675 DU -0.0022469 1.88304 DUDX -20.9141 795.902 8157.89 PRESSURE: 1940 -1622.77 -31.7364 -29.4223 -31.7364 -1628.2 42.0924 -29.4223 42.0924 -1581.16 GPRESSURE: 1940 -1600.98 -30.6857 -27.9321 -28.7829 -1595.63 37.735 -32.4896 38.2364 -1553.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 3144.6431 4089.4434 5696.7648 13.9008 -109181.4845 6184.5499 0.0000 0.0000 0.0000 -90052.1826 0.0000 -90052.1826 -90052.1826 0.0000 -1610.7104 -1583.2829 389376.0663 -1610.7104 -1583.2829 LINE MINIMIZER BRACKET: DX 2.45348e-05 2.18736e-05 DU -0.00318321 0.000936311 DUDX -20.9141 410.892 795.902 PRESSURE: 1941 -1622.76 -31.77 -29.5387 -31.77 -1628.25 42.0578 -29.5387 42.0578 -1581.16 GPRESSURE: 1941 -1600.97 -30.6914 -28.0354 -28.7956 -1595.68 37.7346 -32.6063 38.2589 -1553.31 ENERGY: 1941 3144.5559 4089.3880 5696.7681 13.8996 -109181.2734 6184.4739 0.0000 0.0000 0.0000 -90052.1879 0.0000 -90052.1879 -90052.1879 0.0000 -1610.7250 -1583.3194 389376.0663 -1610.7250 -1583.3194 LINE MINIMIZER BRACKET: DX 1.52113e-05 9.32344e-06 DU -0.00849377 0.00531056 DUDX -20.9141 246.696 410.892 PRESSURE: 1942 -1622.75 -31.7748 -29.5726 -31.7748 -1628.26 42.0473 -29.5726 42.0473 -1581.16 GPRESSURE: 1942 -1600.96 -30.6891 -28.0661 -28.7954 -1595.69 37.7327 -32.6403 38.2626 -1553.32 ENERGY: 1942 3144.5343 4089.3742 5696.7690 13.8993 -109181.2165 6184.4549 0.0000 0.0000 0.0000 -90052.1848 0.0000 -90052.1848 -90052.1848 0.0000 -1610.7247 -1583.3244 389376.0663 -1610.7247 -1583.3244 LINE MINIMIZER BRACKET: DX 2.33056e-06 9.32344e-06 DU -0.00304957 0.00531056 DUDX 205.674 246.696 410.892 PRESSURE: 1943 -1622.76 -31.77 -29.5387 -31.77 -1628.25 42.0578 -29.5387 42.0578 -1581.16 GPRESSURE: 1943 -1600.97 -30.6914 -28.0354 -28.7956 -1595.68 37.7346 -32.6063 38.2589 -1553.31 ENERGY: 1943 3144.5559 4089.3880 5696.7681 13.8996 -109181.2734 6184.4739 0.0000 0.0000 0.0000 -90052.1879 0.0000 -90052.1879 -90052.1879 0.0000 -1610.7250 -1583.3194 389376.0663 -1610.7250 -1583.3194 LINE MINIMIZER REDUCING GRADIENT FROM 21961.7 TO 21.9617 PRESSURE: 1944 -1607.67 -32.5083 -31.3691 -32.5083 -1617.28 42.3813 -31.3691 42.3813 -1573.77 GPRESSURE: 1944 -1596.8 -31.9203 -30.2728 -29.7031 -1596.37 38.5193 -35.1723 38.3527 -1555.92 ENERGY: 1944 3139.5512 4090.1302 5696.5482 13.8809 -109185.9822 6186.9447 0.0000 0.0000 0.0000 -90058.9270 0.0000 -90058.9270 -90058.9270 0.0000 -1599.5755 -1583.0258 389376.0663 -1599.5755 -1583.0258 PRESSURE: 1945 -1594.37 -33.1104 -33.0615 -33.1104 -1607.62 42.6692 -33.0615 42.6692 -1567.76 GPRESSURE: 1945 -1593.07 -33.0154 -32.3993 -30.4844 -1597.02 39.2883 -37.6142 38.4205 -1558.61 ENERGY: 1945 3136.9207 4091.4712 5696.3457 13.8765 -109190.7307 6189.5970 0.0000 0.0000 0.0000 -90062.5196 0.0000 -90062.5196 -90062.5196 0.0000 -1589.9180 -1582.8973 389376.0663 -1589.9180 -1582.8973 PRESSURE: 1946 -1572.94 -33.9819 -36.3771 -33.9819 -1592.69 43.3083 -36.3771 43.3083 -1559.88 GPRESSURE: 1946 -1586.74 -34.8882 -36.6539 -31.7541 -1598.72 40.919 -42.5014 38.6377 -1564.23 ENERGY: 1946 3138.7966 4095.9500 5695.9929 13.9110 -109200.4520 6195.4660 0.0000 0.0000 0.0000 -90060.3356 0.0000 -90060.3356 -90060.3356 0.0000 -1575.1702 -1583.2309 389376.0663 -1575.1702 -1583.2309 LINE MINIMIZER BRACKET: DX 0.000378753 0.000757505 DU -3.59259 2.18408 DUDX -13711.8 -5441.87 11176.5 PRESSURE: 1947 -1586.66 -33.4258 -34.1809 -33.4258 -1602.16 42.8698 -34.1809 42.8698 -1564.57 GPRESSURE: 1947 -1590.87 -33.6553 -33.8169 -30.9259 -1597.58 39.8045 -39.2413 38.4801 -1560.41 ENERGY: 1947 3136.4860 4092.6714 5696.2228 13.8814 -109193.9083 6191.4311 0.0000 0.0000 0.0000 -90063.2157 0.0000 -90063.2157 -90063.2157 0.0000 -1584.4619 -1582.9539 389376.0663 -1584.4619 -1582.9539 LINE MINIMIZER BRACKET: DX 0.000247579 0.000509927 DU -0.696099 2.88018 DUDX -5441.87 -22.6597 11176.5 PRESSURE: 1948 -1585.16 -33.5107 -34.4052 -33.5107 -1601.1 42.9115 -34.4052 42.9115 -1564.01 GPRESSURE: 1948 -1590.45 -33.8086 -34.1032 -31.0381 -1597.69 39.9113 -39.5692 38.4932 -1560.8 ENERGY: 1948 3136.5228 4092.9503 5696.1984 13.8832 -109194.5685 6191.8188 0.0000 0.0000 0.0000 -90063.1950 0.0000 -90063.1950 -90063.1950 0.0000 -1583.4206 -1582.9782 389376.0663 -1583.4206 -1582.9782 LINE MINIMIZER BRACKET: DX 0.000247579 5.09927e-05 DU -0.696099 0.0207092 DUDX -5441.87 -22.6597 1095.06 PRESSURE: 1949 -1586.51 -33.4308 -34.2022 -33.4308 -1602.05 42.8772 -34.2022 42.8772 -1564.51 GPRESSURE: 1949 -1590.83 -33.6677 -33.8438 -30.9331 -1597.59 39.8182 -39.2733 38.4846 -1560.44 ENERGY: 1949 3136.4878 4092.6988 5696.2203 13.8816 -109193.9718 6191.4697 0.0000 0.0000 0.0000 -90063.2137 0.0000 -90063.2137 -90063.2137 0.0000 -1584.3541 -1582.9535 389376.0663 -1584.3541 -1582.9535 LINE MINIMIZER BRACKET: DX 0.000247579 5.09927e-06 DU -0.696099 0.00203263 DUDX -5441.87 -22.6597 89.0874 PRESSURE: 1950 -1586.64 -33.4228 -34.1832 -33.4228 -1602.14 42.8676 -34.1832 42.8676 -1564.57 GPRESSURE: 1950 -1590.87 -33.6529 -33.82 -30.9231 -1597.58 39.803 -39.2449 38.4775 -1560.41 TIMING: 1950 CPU: 320.997, 0.160856/step Wall: 320.997, 0.160856/step, 0.0915985 hours remaining, 2581.574219 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: 1950 3136.4862 4092.6741 5696.2225 13.8814 -109193.9140 6191.4349 0.0000 0.0000 0.0000 -90063.2149 0.0000 -90063.2149 -90063.2149 0.0000 -1584.4504 -1582.9532 389376.0663 -1584.4504 -1582.9532 LINE MINIMIZER BRACKET: DX 0.000247579 5.09927e-07 DU -0.696099 0.000820849 DUDX -5441.87 -22.6597 -11.4832 PRESSURE: 1951 -1586.66 -33.4258 -34.1809 -33.4258 -1602.16 42.8698 -34.1809 42.8698 -1564.57 GPRESSURE: 1951 -1590.87 -33.6553 -33.8169 -30.9259 -1597.58 39.8045 -39.2413 38.4801 -1560.41 ENERGY: 1951 3136.4860 4092.6714 5696.2228 13.8814 -109193.9084 6191.4311 0.0000 0.0000 0.0000 -90063.2157 0.0000 -90063.2157 -90063.2157 0.0000 -1584.4619 -1582.9539 389376.0663 -1584.4619 -1582.9539 LINE MINIMIZER REDUCING GRADIENT FROM 20249.3 TO 20.2493 PRESSURE: 1952 -1580.47 -32.3694 -35.9148 -32.3694 -1588.47 43.3318 -35.9148 43.3318 -1554.73 GPRESSURE: 1952 -1590.63 -32.2256 -34.769 -29.9653 -1592.07 40.7643 -40.6204 38.7265 -1557.83 ENERGY: 1952 3133.0057 4093.1310 5696.0200 13.8002 -109199.6603 6194.0054 0.0000 0.0000 0.0000 -90069.6981 0.0000 -90069.6981 -90069.6981 0.0000 -1574.5599 -1580.1744 389376.0663 -1574.5599 -1580.1744 PRESSURE: 1953 -1575.85 -31.1992 -37.6882 -31.1992 -1576.08 43.8102 -37.6882 43.8102 -1546.12 GPRESSURE: 1953 -1590.7 -30.7127 -35.7673 -28.927 -1586.59 41.7691 -42.0497 39.0139 -1555.28 ENERGY: 1953 3131.6437 4094.1372 5695.8320 13.7258 -109205.4493 6196.7473 0.0000 0.0000 0.0000 -90073.3632 0.0000 -90073.3632 -90073.3632 0.0000 -1566.0151 -1577.5242 389376.0663 -1566.0151 -1577.5242 PRESSURE: 1954 -1571.26 -28.8368 -41.244 -28.8368 -1555.64 44.7511 -41.244 44.7511 -1532.81 GPRESSURE: 1954 -1591.8 -27.7715 -37.802 -26.956 -1576.21 43.8424 -44.9432 39.6217 -1550.5 ENERGY: 1954 3135.2795 4097.7945 5695.5004 13.5976 -109217.3910 6202.7547 0.0000 0.0000 0.0000 -90072.4643 0.0000 -90072.4643 -90072.4643 0.0000 -1553.2343 -1572.8353 389376.0663 -1553.2343 -1572.8353 LINE MINIMIZER BRACKET: DX 0.000390992 0.000781983 DU -3.6651 0.898887 DUDX -13091.7 -5917.02 8496.44 PRESSURE: 1955 -1573.15 -30.2048 -39.1545 -30.2048 -1566.82 44.2229 -39.1545 44.2229 -1539.94 GPRESSURE: 1955 -1590.98 -29.4598 -36.5964 -28.0785 -1582.16 42.6447 -43.2334 39.278 -1553.25 ENERGY: 1955 3132.1334 4095.4012 5695.6860 13.6688 -109210.3928 6199.1759 0.0000 0.0000 0.0000 -90074.3276 0.0000 -90074.3276 -90074.3276 0.0000 -1559.9692 -1575.4645 389376.0663 -1559.9692 -1575.4645 LINE MINIMIZER BRACKET: DX 0.00032739 0.000454593 DU -0.964376 1.86326 DUDX -5917.02 105.844 8496.44 PRESSURE: 1956 -1573.39 -30.3017 -39.0079 -30.3017 -1567.7 44.1802 -39.0079 44.1802 -1540.54 GPRESSURE: 1956 -1590.96 -29.5806 -36.5129 -28.1606 -1582.6 42.555 -43.1144 39.2497 -1553.48 ENERGY: 1956 3132.0175 4095.2575 5695.7001 13.6743 -109209.9107 6198.9275 0.0000 0.0000 0.0000 -90074.3337 0.0000 -90074.3337 -90074.3337 0.0000 -1560.5444 -1575.6796 389376.0663 -1560.5444 -1575.6796 LINE MINIMIZER BRACKET: DX 0.000294651 3.2739e-05 DU -0.970535 0.00615949 DUDX -5917.02 -497.147 105.844 PRESSURE: 1957 -1573.29 -30.2601 -39.0648 -30.2601 -1567.39 44.1928 -39.0648 44.1928 -1540.32 GPRESSURE: 1957 -1590.96 -29.5302 -36.546 -28.1237 -1582.44 42.5846 -43.1615 39.2572 -1553.4 ENERGY: 1957 3132.0578 4095.3092 5695.6950 13.6723 -109210.0846 6199.0174 0.0000 0.0000 0.0000 -90074.3329 0.0000 -90074.3329 -90074.3329 0.0000 -1560.3338 -1575.6001 389376.0663 -1560.3338 -1575.6001 LINE MINIMIZER BRACKET: DX 0.000294651 1.18754e-05 DU -0.970535 0.000839441 DUDX -5917.02 -497.147 -278.435 PRESSURE: 1958 -1573.39 -30.3017 -39.0079 -30.3017 -1567.7 44.1802 -39.0079 44.1802 -1540.54 GPRESSURE: 1958 -1590.96 -29.5806 -36.5129 -28.1606 -1582.6 42.555 -43.1144 39.2497 -1553.48 ENERGY: 1958 3132.0175 4095.2575 5695.7001 13.6743 -109209.9107 6198.9275 0.0000 0.0000 0.0000 -90074.3337 0.0000 -90074.3337 -90074.3337 0.0000 -1560.5444 -1575.6796 389376.0663 -1560.5444 -1575.6796 LINE MINIMIZER REDUCING GRADIENT FROM 17883.1 TO 17.8831 PRESSURE: 1959 -1574.56 -29.7084 -35.4022 -29.7084 -1571.4 41.8419 -35.4022 41.8419 -1544.68 GPRESSURE: 1959 -1587.6 -29.5244 -33.4127 -28.6361 -1583.67 41.101 -39.8513 37.2556 -1553.15 ENERGY: 1959 3132.3270 4095.6972 5695.4976 13.5980 -109218.8187 6201.2088 0.0000 0.0000 0.0000 -90080.4901 0.0000 -90080.4901 -90080.4901 0.0000 -1563.5504 -1574.8061 389376.0663 -1563.5504 -1574.8061 PRESSURE: 1960 -1576.87 -29.1265 -31.7306 -29.1265 -1576.25 39.492 -31.7306 39.492 -1550.01 GPRESSURE: 1960 -1584.3 -29.4892 -30.2688 -29.1398 -1584.79 39.6464 -36.551 35.262 -1552.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960 3134.4829 4096.6058 5695.3112 13.5367 -109227.7377 6203.6397 0.0000 0.0000 0.0000 -90084.1614 0.0000 -90084.1614 -90084.1614 0.0000 -1567.7079 -1574.0286 389376.0663 -1567.7079 -1574.0286 PRESSURE: 1961 -1585.16 -27.7483 -24.2772 -27.7483 -1589.51 34.8629 -24.2772 34.8629 -1563.8 GPRESSURE: 1961 -1578.17 -29.2424 -23.9292 -29.9859 -1587.36 36.8644 -29.9059 31.3677 -1552.77 ENERGY: 1961 3144.3436 4099.8258 5694.9868 13.4595 -109245.6297 6208.9649 0.0000 0.0000 0.0000 -90084.0491 0.0000 -90084.0491 -90084.0491 0.0000 -1579.4897 -1572.7676 389376.0663 -1579.4897 -1572.7676 LINE MINIMIZER BRACKET: DX 0.00041066 0.000821319 DU -3.67126 0.112266 DUDX -11909.8 -5925.41 6084.43 PRESSURE: 1962 -1580.27 -28.4762 -28.1302 -28.4762 -1582.11 37.2679 -28.1302 37.2679 -1556.22 GPRESSURE: 1962 -1581.19 -29.3851 -27.2042 -29.5712 -1585.98 38.3169 -33.3319 33.394 -1552.86 ENERGY: 1962 3138.3768 4097.9460 5695.1446 13.4915 -109236.4513 6206.1639 0.0000 0.0000 0.0000 -90085.3285 0.0000 -90085.3285 -90085.3285 0.0000 -1572.8679 -1573.3430 389376.0663 -1572.8679 -1573.3430 LINE MINIMIZER BRACKET: DX 0.0004014 0.000419919 DU -1.16711 1.27937 DUDX -5925.41 -63.8261 6084.43 PRESSURE: 1963 -1580.66 -28.3943 -27.7514 -28.3943 -1582.79 37.025 -27.7514 37.025 -1556.92 GPRESSURE: 1963 -1580.84 -29.3609 -26.8827 -29.6023 -1586.1 38.1679 -32.9938 33.187 -1552.85 ENERGY: 1963 3138.8863 4098.1120 5695.1281 13.4876 -109237.3496 6206.4365 0.0000 0.0000 0.0000 -90085.2991 0.0000 -90085.2991 -90085.2991 0.0000 -1573.4573 -1573.2624 389376.0663 -1573.4573 -1573.2624 LINE MINIMIZER BRACKET: DX 0.0004014 4.19919e-05 DU -1.16711 0.0293801 DUDX -5925.41 -63.8261 550.209 PRESSURE: 1964 -1580.31 -28.4687 -28.0895 -28.4687 -1582.18 37.2435 -28.0895 37.2435 -1556.29 GPRESSURE: 1964 -1581.16 -29.3832 -27.1692 -29.5753 -1585.99 38.302 -33.2952 33.3732 -1552.86 ENERGY: 1964 3138.4269 4097.9624 5695.1429 13.4911 -109236.5405 6206.1911 0.0000 0.0000 0.0000 -90085.3261 0.0000 -90085.3261 -90085.3261 0.0000 -1572.9257 -1573.3343 389376.0663 -1572.9257 -1573.3343 LINE MINIMIZER BRACKET: DX 0.0004014 4.19919e-06 DU -1.16711 0.00239651 DUDX -5925.41 -63.8261 -2.40325 PRESSURE: 1965 -1580.27 -28.4762 -28.1302 -28.4762 -1582.11 37.2679 -28.1302 37.2679 -1556.22 GPRESSURE: 1965 -1581.19 -29.3851 -27.2042 -29.5712 -1585.98 38.3169 -33.3319 33.394 -1552.86 ENERGY: 1965 3138.3768 4097.9460 5695.1446 13.4915 -109236.4513 6206.1639 0.0000 0.0000 0.0000 -90085.3285 0.0000 -90085.3285 -90085.3285 0.0000 -1572.8679 -1573.3430 389376.0663 -1572.8679 -1573.3430 LINE MINIMIZER REDUCING GRADIENT FROM 19535.8 TO 19.5358 PRESSURE: 1966 -1584.63 -25.2106 -27.2595 -25.2106 -1583.59 37.9207 -27.2595 37.9207 -1563.28 GPRESSURE: 1966 -1583.08 -26.6751 -27.3601 -26.8617 -1585.05 40.096 -33.5452 34.5258 -1555.89 ENERGY: 1966 3138.7168 4097.1265 5694.8958 13.4900 -109244.4443 6208.6609 0.0000 0.0000 0.0000 -90091.5543 0.0000 -90091.5543 -90091.5543 0.0000 -1577.1671 -1574.6714 389376.0663 -1577.1671 -1574.6714 PRESSURE: 1967 -1590.48 -21.9293 -26.3775 -21.9293 -1586.32 38.6329 -26.3775 38.6329 -1571.47 GPRESSURE: 1967 -1585.3 -23.9471 -27.5245 -24.1392 -1584.2 41.9641 -33.7706 35.7428 -1558.93 ENERGY: 1967 3140.8172 4096.7721 5694.6637 13.5055 -109252.4999 6211.3209 0.0000 0.0000 0.0000 -90095.4205 0.0000 -90095.4205 -90095.4205 0.0000 -1582.7593 -1576.1402 389376.0663 -1582.7593 -1576.1402 PRESSURE: 1968 -1606.22 -15.145 -24.4717 -15.145 -1595.87 40.0873 -24.4717 40.0873 -1591.6 GPRESSURE: 1968 -1590.31 -18.2619 -27.7634 -18.4808 -1583.07 45.8218 -34.159 38.2677 -1565.32 ENERGY: 1968 3150.3017 4097.4605 5694.2495 13.5877 -109268.8818 6217.1447 0.0000 0.0000 0.0000 -90096.1376 0.0000 -90096.1376 -90096.1376 0.0000 -1597.8951 -1579.5686 389376.0663 -1597.8951 -1579.5686 PRESSURE: 1969 -1653.3 -0.997094 -20.167 -0.997094 -1630.02 43.2587 -20.167 43.2587 -1645.34 GPRESSURE: 1969 -1602.11 -6.32218 -27.971 -6.65056 -1581.81 54.1642 -34.7694 43.8018 -1577.9 ENERGY: 1969 3190.4711 4104.4386 5693.6210 13.9549 -109301.7180 6230.9311 0.0000 0.0000 0.0000 -90068.3012 0.0000 -90068.3012 -90068.3012 0.0000 -1642.8856 -1587.2710 389376.0663 -1642.8856 -1587.2710 LINE MINIMIZER BRACKET: DX 0.000759853 0.00151971 DU -0.717048 27.8363 DUDX -7011.21 5568.87 30990.4 PRESSURE: 1970 -1598.84 -18.0564 -25.3024 -18.0564 -1591.18 39.4536 -25.3024 39.4536 -1582.48 GPRESSURE: 1970 -1588.08 -20.7065 -27.669 -20.9125 -1583.52 44.1468 -33.9979 37.1696 -1562.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 3145.3839 4096.9381 5694.4184 13.5443 -109261.8855 6214.5711 0.0000 0.0000 0.0000 -90097.0296 0.0000 -90097.0296 -90097.0296 0.0000 -1590.8315 -1578.0765 389376.0663 -1590.8315 -1578.0765 LINE MINIMIZER BRACKET: DX 0.000434978 0.000324875 DU -1.60912 0.89207 DUDX -7011.21 182.151 5568.87 PRESSURE: 1971 -1597.91 -18.4589 -25.4362 -18.4589 -1590.63 39.3763 -25.4362 39.3763 -1581.3 GPRESSURE: 1971 -1587.78 -21.0463 -27.6787 -21.2499 -1583.59 43.9325 -34.0008 37.0305 -1562.25 ENERGY: 1971 3144.8234 4096.8940 5694.4420 13.5394 -109260.9426 6214.2361 0.0000 0.0000 0.0000 -90097.0078 0.0000 -90097.0078 -90097.0078 0.0000 -1589.9477 -1577.8741 389376.0663 -1589.9477 -1577.8741 LINE MINIMIZER BRACKET: DX 4.34978e-05 0.000324875 DU -0.0218247 0.89207 DUDX -538.1 182.151 5568.87 PRESSURE: 1972 -1598.71 -18.1062 -25.3153 -18.1062 -1591.1 39.4468 -25.3153 39.4468 -1582.32 GPRESSURE: 1972 -1588.05 -20.7473 -27.6652 -20.9532 -1583.52 44.1224 -33.9938 37.1545 -1562.57 ENERGY: 1972 3145.3080 4096.9318 5694.4216 13.5436 -109261.7561 6214.5264 0.0000 0.0000 0.0000 -90097.0248 0.0000 -90097.0248 -90097.0248 0.0000 -1590.7091 -1578.0458 389376.0663 -1590.7091 -1578.0458 LINE MINIMIZER BRACKET: DX 5.79268e-06 0.000324875 DU -0.00484359 0.89207 DUDX 86.2246 182.151 5568.87 PRESSURE: 1973 -1598.84 -18.0564 -25.3024 -18.0564 -1591.18 39.4536 -25.3024 39.4536 -1582.48 GPRESSURE: 1973 -1588.08 -20.7065 -27.6689 -20.9125 -1583.52 44.1468 -33.9979 37.1696 -1562.63 ENERGY: 1973 3145.3839 4096.9381 5694.4184 13.5443 -109261.8855 6214.5711 0.0000 0.0000 0.0000 -90097.0296 0.0000 -90097.0296 -90097.0296 0.0000 -1590.8315 -1578.0765 389376.0663 -1590.8315 -1578.0765 LINE MINIMIZER REDUCING GRADIENT FROM 20875.6 TO 20.8756 PRESSURE: 1974 -1592.3 -25.7537 -28.255 -25.7537 -1587.69 34.9118 -28.255 34.9118 -1566.76 GPRESSURE: 1974 -1586.77 -29.5605 -30.2673 -28.8942 -1586.46 41.1544 -36.2629 32.7691 -1555.54 ENERGY: 1974 3141.0077 4092.0345 5693.8989 13.6365 -109266.8494 6219.1923 0.0000 0.0000 0.0000 -90107.0794 0.0000 -90107.0794 -90107.0794 0.0000 -1582.2491 -1576.2611 389376.0663 -1582.2491 -1576.2611 PRESSURE: 1975 -1591.29 -33.1802 -31.1597 -33.1802 -1589.87 30.3461 -31.1597 30.3461 -1556.05 GPRESSURE: 1975 -1585.98 -38.2295 -32.8879 -36.7111 -1589.89 38.2418 -38.5888 28.4169 -1548.49 ENERGY: 1975 3144.1490 4089.1738 5693.4317 13.7614 -109271.8669 6224.5267 0.0000 0.0000 0.0000 -90106.8242 0.0000 -90106.8242 -90106.8242 0.0000 -1579.0705 -1574.7873 389376.0663 -1579.0705 -1574.7873 LINE MINIMIZER BRACKET: DX 0.000721962 0.000721962 DU -10.0498 0.255262 DUDX -20875.6 -6812.26 7313.11 PRESSURE: 1976 -1591.04 -29.3072 -29.6695 -29.3072 -1587.98 32.7207 -29.6695 32.7207 -1560.92 GPRESSURE: 1976 -1586.25 -33.6965 -31.5405 -32.6227 -1587.99 39.7358 -37.387 30.6684 -1552.07 ENERGY: 1976 3141.5626 4090.4199 5693.6703 13.6918 -109269.1425 6221.6371 0.0000 0.0000 0.0000 -90108.1608 0.0000 -90108.1608 -90108.1608 0.0000 -1579.9811 -1575.4345 389376.0663 -1579.9811 -1575.4345 LINE MINIMIZER BRACKET: DX 0.00034317 0.000378792 DU -1.08132 1.33658 DUDX -6812.26 -107.513 7313.11 PRESSURE: 1977 -1590.96 -29.7133 -29.8379 -29.7133 -1588.07 32.4884 -29.8379 32.4884 -1560.33 GPRESSURE: 1977 -1586.18 -34.1669 -31.6928 -33.0477 -1588.14 39.5893 -37.5276 30.4481 -1551.67 ENERGY: 1977 3141.7280 4090.2700 5693.6458 13.6984 -109269.3769 6221.9170 0.0000 0.0000 0.0000 -90108.1178 0.0000 -90108.1178 -90108.1178 0.0000 -1579.7862 -1575.3286 389376.0663 -1579.7862 -1575.3286 LINE MINIMIZER BRACKET: DX 0.00034317 3.78792e-05 DU -1.08132 0.0429226 DUDX -6812.26 -107.513 633.628 PRESSURE: 1978 -1591.03 -29.3458 -29.6837 -29.3458 -1587.98 32.6973 -29.6837 32.6973 -1560.86 GPRESSURE: 1978 -1586.23 -33.7421 -31.5531 -32.6635 -1588 39.7212 -37.3983 30.6468 -1552.03 ENERGY: 1978 3141.5782 4090.4047 5693.6678 13.6925 -109269.1606 6221.6650 0.0000 0.0000 0.0000 -90108.1524 0.0000 -90108.1524 -90108.1524 0.0000 -1579.9557 -1575.4187 389376.0663 -1579.9557 -1575.4187 LINE MINIMIZER BRACKET: DX 0.00034317 3.78792e-06 DU -1.08132 0.00830668 DUDX -6812.26 -107.513 -33.4286 PRESSURE: 1979 -1591.04 -29.3072 -29.6695 -29.3072 -1587.98 32.7207 -29.6695 32.7207 -1560.92 GPRESSURE: 1979 -1586.25 -33.6965 -31.5405 -32.6227 -1587.99 39.7358 -37.387 30.6684 -1552.07 ENERGY: 1979 3141.5626 4090.4199 5693.6703 13.6918 -109269.1425 6221.6371 0.0000 0.0000 0.0000 -90108.1608 0.0000 -90108.1608 -90108.1608 0.0000 -1579.9811 -1575.4345 389376.0663 -1579.9811 -1575.4345 LINE MINIMIZER REDUCING GRADIENT FROM 17382.5 TO 17.3825 PRESSURE: 1980 -1590.79 -28.367 -29.3001 -28.367 -1583.29 34.4708 -29.3001 34.4708 -1559.54 GPRESSURE: 1980 -1586.32 -31.9988 -30.7895 -30.7951 -1584.16 42.3034 -36.393 32.5937 -1553.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 3139.1254 4088.2579 5693.4019 13.7194 -109271.9857 6223.4673 0.0000 0.0000 0.0000 -90114.0138 0.0000 -90114.0138 -90114.0138 0.0000 -1577.8737 -1574.6020 389376.0663 -1577.8737 -1574.6020 PRESSURE: 1981 -1591.68 -27.3529 -28.9835 -27.3529 -1579.66 36.2387 -28.9835 36.2387 -1559.06 GPRESSURE: 1981 -1586.51 -30.2475 -30.1077 -28.9162 -1580.32 44.8928 -35.4689 34.5328 -1554.44 ENERGY: 1981 3138.1662 4086.4965 5693.1453 13.7522 -109274.7629 6225.4307 0.0000 0.0000 0.0000 -90117.7720 0.0000 -90117.7720 -90117.7720 0.0000 -1576.8000 -1573.7545 389376.0663 -1576.8000 -1573.7545 PRESSURE: 1982 -1597.05 -25.2635 -28.1073 -25.2635 -1575.9 39.7223 -28.1073 39.7223 -1561.48 GPRESSURE: 1982 -1587.31 -26.7312 -28.5614 -25.1404 -1572.88 50.0182 -33.4509 38.3565 -1556.95 ENERGY: 1982 3140.6876 4084.1750 5692.6673 13.8332 -109280.5173 6229.7654 0.0000 0.0000 0.0000 -90119.3888 0.0000 -90119.3888 -90119.3888 0.0000 -1578.1446 -1572.3799 389376.0663 -1578.1446 -1572.3799 PRESSURE: 1983 -1622.13 -20.7663 -26.1417 -20.7663 -1582.59 46.8863 -26.1417 46.8863 -1579.23 GPRESSURE: 1983 -1590.62 -19.6191 -25.4158 -17.5136 -1559.25 60.4946 -29.4403 46.1758 -1562.45 ENERGY: 1983 3163.5601 4084.3378 5691.8522 14.0581 -109292.7115 6240.1265 0.0000 0.0000 0.0000 -90098.7766 0.0000 -90098.7766 -90098.7766 0.0000 -1594.6479 -1570.7725 389376.0663 -1594.6479 -1570.7725 LINE MINIMIZER BRACKET: DX 0.000784072 0.00156814 DU -1.6168 20.6121 DUDX -7221.54 2976.72 23545.1 PRESSURE: 1984 -1594.96 -25.8695 -28.3824 -25.8695 -1576.51 38.7468 -28.3824 38.7468 -1560.31 GPRESSURE: 1984 -1587 -27.7513 -29.0313 -26.2362 -1575.03 48.5586 -34.0561 37.2825 -1556.18 ENERGY: 1984 3139.3262 4084.6941 5692.8036 13.8071 -109278.7878 6228.4278 0.0000 0.0000 0.0000 -90119.7291 0.0000 -90119.7291 -90119.7291 0.0000 -1577.2614 -1572.7380 389376.0663 -1577.2614 -1572.7380 LINE MINIMIZER BRACKET: DX 0.000552472 0.0002316 DU -1.95716 0.34036 DUDX -7221.54 -40.4105 2976.72 PRESSURE: 1985 -1595.17 -25.8092 -28.3629 -25.8092 -1576.45 38.845 -28.3629 38.845 -1560.41 GPRESSURE: 1985 -1587.05 -27.6482 -28.9915 -26.1271 -1574.83 48.7052 -34.0039 37.3913 -1556.26 ENERGY: 1985 3139.4390 4084.6359 5692.7897 13.8096 -109278.9722 6228.5594 0.0000 0.0000 0.0000 -90119.7386 0.0000 -90119.7386 -90119.7386 0.0000 -1577.3439 -1572.7135 389376.0663 -1577.3439 -1572.7135 LINE MINIMIZER BRACKET: DX 2.316e-05 0.00020844 DU -0.00940705 0.349767 DUDX -40.4105 261.137 2976.72 PRESSURE: 1986 -1595.13 -25.8176 -28.3648 -25.8176 -1576.46 38.8208 -28.3648 38.8208 -1560.39 GPRESSURE: 1986 -1587.04 -27.6652 -28.9976 -26.1449 -1574.87 48.6719 -34.0126 37.3651 -1556.24 ENERGY: 1986 3139.4165 4084.6472 5692.7924 13.8091 -109278.9376 6228.5336 0.0000 0.0000 0.0000 -90119.7387 0.0000 -90119.7387 -90119.7387 0.0000 -1577.3289 -1572.7197 389376.0663 -1577.3289 -1572.7197 LINE MINIMIZER BRACKET: DX 1.86285e-05 4.53155e-06 DU -0.00960045 0.000193398 DUDX -40.4105 202.153 261.137 PRESSURE: 1987 -1595.11 -25.8192 -28.3697 -25.8192 -1576.46 38.8086 -28.3697 38.8086 -1560.39 GPRESSURE: 1987 -1587.04 -27.6716 -29.0047 -26.1519 -1574.89 48.6542 -34.0211 37.3516 -1556.24 ENERGY: 1987 3139.4036 4084.6537 5692.7940 13.8088 -109278.9178 6228.5187 0.0000 0.0000 0.0000 -90119.7390 0.0000 -90119.7390 -90119.7390 0.0000 -1577.3206 -1572.7236 389376.0663 -1577.3206 -1572.7236 LINE MINIMIZER BRACKET: DX 1.60043e-05 2.62419e-06 DU -0.00985936 0.000258918 DUDX -40.4105 167.969 202.153 PRESSURE: 1988 -1595.1 -25.8254 -28.3689 -25.8254 -1576.47 38.808 -28.3689 38.808 -1560.38 GPRESSURE: 1988 -1587.04 -27.681 -29.0057 -26.1619 -1574.9 48.6501 -34.0227 37.3503 -1556.23 ENERGY: 1988 3139.3952 4084.6580 5692.7950 13.8087 -109278.9044 6228.5089 0.0000 0.0000 0.0000 -90119.7386 0.0000 -90119.7386 -90119.7386 0.0000 -1577.3147 -1572.7257 389376.0663 -1577.3147 -1572.7257 LINE MINIMIZER BRACKET: DX 1.71439e-06 2.62419e-06 DU -0.00040092 0.000258918 DUDX 145.644 167.969 202.153 PRESSURE: 1989 -1595.11 -25.8192 -28.3697 -25.8192 -1576.46 38.8086 -28.3697 38.8086 -1560.39 GPRESSURE: 1989 -1587.04 -27.6716 -29.0047 -26.1519 -1574.89 48.6542 -34.0211 37.3516 -1556.24 ENERGY: 1989 3139.4036 4084.6537 5692.7940 13.8088 -109278.9178 6228.5187 0.0000 0.0000 0.0000 -90119.7390 0.0000 -90119.7390 -90119.7390 0.0000 -1577.3206 -1572.7236 389376.0663 -1577.3206 -1572.7236 LINE MINIMIZER REDUCING GRADIENT FROM 19818.2 TO 19.8182 PRESSURE: 1990 -1597.61 -26.3031 -22.5262 -26.3031 -1593.68 35.174 -22.5262 35.174 -1566.46 GPRESSURE: 1990 -1579.94 -29.7784 -22.4335 -30.2854 -1581.19 44.8121 -27.0092 30.8473 -1552.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 3142.9713 4082.6570 5692.3211 13.7010 -109293.9986 6233.1717 0.0000 0.0000 0.0000 -90129.1765 0.0000 -90129.1765 -90129.1765 0.0000 -1585.9164 -1571.2407 389376.0663 -1585.9164 -1571.2407 PRESSURE: 1991 -1605.47 -26.8132 -16.6511 -26.8132 -1616.28 31.5549 -16.6511 31.5549 -1577.47 GPRESSURE: 1991 -1573.54 -31.9731 -15.8744 -34.5202 -1588.12 41.0663 -20.0332 24.41 -1549.28 ENERGY: 1991 3153.6496 4082.4932 5691.9113 13.6435 -109309.2680 6238.4093 0.0000 0.0000 0.0000 -90129.1610 0.0000 -90129.1610 -90129.1610 0.0000 -1599.7434 -1570.3161 389376.0663 -1599.7434 -1570.3161 LINE MINIMIZER BRACKET: DX 0.0007133 0.0007133 DU -9.43751 0.0154711 DUDX -19818.2 -6558.61 6731.41 PRESSURE: 1992 -1600.86 -26.556 -19.6402 -26.556 -1604.26 33.3661 -19.6402 33.3661 -1571.22 GPRESSURE: 1992 -1576.67 -30.861 -19.2008 -32.3856 -1584.55 42.9316 -23.5715 27.627 -1550.79 ENERGY: 1992 3147.4036 4082.3463 5692.1090 13.6661 -109301.5446 6235.7078 0.0000 0.0000 0.0000 -90130.3117 0.0000 -90130.3117 -90130.3117 0.0000 -1592.1139 -1570.6693 389376.0663 -1592.1139 -1570.6693 LINE MINIMIZER BRACKET: DX 0.000355474 0.000357825 DU -1.13523 1.1507 DUDX -6558.61 59.7175 6731.41 PRESSURE: 1993 -1600.48 -26.5358 -19.9318 -26.5358 -1603.14 33.5417 -19.9318 33.5417 -1570.71 GPRESSURE: 1993 -1576.98 -30.7573 -19.5274 -32.18 -1584.21 43.1131 -23.9183 27.943 -1550.98 ENERGY: 1993 3146.8809 4082.3568 5692.1295 13.6690 -109300.7944 6235.4476 0.0000 0.0000 0.0000 -90130.3104 0.0000 -90130.3104 -90130.3104 0.0000 -1591.4422 -1570.7259 389376.0663 -1591.4422 -1570.7259 LINE MINIMIZER BRACKET: DX 3.55474e-05 0.000357825 DU -0.00132735 1.1507 DUDX -602.772 59.7175 6731.41 PRESSURE: 1994 -1600.74 -26.5616 -19.7297 -26.5616 -1603.92 33.4233 -19.7297 33.4233 -1571.07 GPRESSURE: 1994 -1576.76 -30.8406 -19.3015 -32.3338 -1584.46 42.9908 -23.6785 27.7275 -1550.85 ENERGY: 1994 3147.2409 4082.3490 5692.1153 13.6670 -109301.3189 6235.6276 0.0000 0.0000 0.0000 -90130.3190 0.0000 -90130.3190 -90130.3190 0.0000 -1591.9111 -1570.6913 389376.0663 -1591.9111 -1570.6913 LINE MINIMIZER BRACKET: DX 2.46117e-05 1.09358e-05 DU -0.00862026 0.0072929 DUDX -602.772 -144.095 59.7175 PRESSURE: 1995 -1600.75 -26.5622 -19.7255 -26.5622 -1603.96 33.4146 -19.7255 33.4146 -1571.08 GPRESSURE: 1995 -1576.75 -30.8438 -19.2962 -32.3402 -1584.47 42.9818 -23.6725 27.7145 -1550.84 ENERGY: 1995 3147.2571 4082.3487 5692.1147 13.6669 -109301.3370 6235.6357 0.0000 0.0000 0.0000 -90130.3140 0.0000 -90130.3140 -90130.3140 0.0000 -1591.9269 -1570.6845 389376.0663 -1591.9269 -1570.6845 LINE MINIMIZER BRACKET: DX 2.46117e-05 1.09358e-06 DU -0.00862026 0.00508382 DUDX -602.772 -144.095 -123.676 PRESSURE: 1996 -1600.74 -26.5616 -19.7297 -26.5616 -1603.92 33.4233 -19.7297 33.4233 -1571.07 GPRESSURE: 1996 -1576.76 -30.8406 -19.3015 -32.3338 -1584.46 42.9908 -23.6785 27.7275 -1550.85 ENERGY: 1996 3147.2409 4082.3490 5692.1153 13.6670 -109301.3189 6235.6276 0.0000 0.0000 0.0000 -90130.3190 0.0000 -90130.3190 -90130.3190 0.0000 -1591.9111 -1570.6913 389376.0663 -1591.9111 -1570.6913 LINE MINIMIZER REDUCING GRADIENT FROM 19460.6 TO 19.4606 PRESSURE: 1997 -1606.61 -27.7874 -21.756 -27.7874 -1605.99 34.2145 -21.756 34.2145 -1572.08 GPRESSURE: 1997 -1581.6 -31.0398 -21.5633 -33.1847 -1582.6 43.3768 -25.6355 27.251 -1550.25 ENERGY: 1997 3147.6230 4082.2652 5691.8827 13.5935 -109309.2939 6237.7326 0.0000 0.0000 0.0000 -90136.1968 0.0000 -90136.1968 -90136.1968 0.0000 -1594.8934 -1571.4860 389376.0663 -1594.8934 -1571.4860 PRESSURE: 1998 -1613.74 -29.1069 -23.711 -29.1069 -1609.21 34.9928 -23.711 34.9928 -1574.21 GPRESSURE: 1998 -1586.55 -31.3201 -23.7754 -34.1275 -1580.73 43.7547 -27.5579 26.7643 -1549.67 ENERGY: 1998 3149.7275 4082.6614 5691.6662 13.5341 -109317.2121 6239.9691 0.0000 0.0000 0.0000 -90139.6537 0.0000 -90139.6537 -90139.6537 0.0000 -1599.0558 -1572.3163 389376.0663 -1599.0558 -1572.3163 PRESSURE: 1999 -1631.94 -31.8933 -27.6331 -31.8933 -1619.64 36.7002 -27.6331 36.7002 -1582.15 GPRESSURE: 1999 -1596.98 -32.0284 -28.2694 -36.1794 -1577.43 44.6691 -31.4743 25.9412 -1548.83 ENERGY: 1999 3159.1098 4084.8961 5691.2814 13.4577 -109333.2083 6244.8425 0.0000 0.0000 0.0000 -90139.6208 0.0000 -90139.6208 -90139.6208 0.0000 -1611.2441 -1574.4150 389376.0663 -1611.2441 -1574.4150 LINE MINIMIZER BRACKET: DX 0.000358973 0.000717945 DU -3.45687 0.0329064 DUDX -12995.6 -6521.92 6459.89 PRESSURE: 2000 -1622.12 -30.4592 -25.6314 -30.4592 -1613.71 35.7771 -25.6314 35.7771 -1577.55 GPRESSURE: 2000 -1591.64 -31.6375 -25.9721 -35.1119 -1579 44.138 -29.4653 26.2927 -1549.2 TIMING: 2000 CPU: 329.148, 0.163024/step Wall: 329.148, 0.163024/step, 0.0905686 hours remaining, 2580.574219 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 3153.5231 4083.5304 5691.4672 13.4891 -109325.1228 6242.3215 0.0000 0.0000 0.0000 -90140.7915 0.0000 -90140.7915 -90140.7915 0.0000 -1604.4590 -1573.2819 389376.0663 -1604.4590 -1573.2819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 LINE MINIMIZER BRACKET: DX 0.000356468 0.000361478 DU -1.1378 1.17071 DUDX -6521.92 -82.7697 6459.89 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.027 seconds, 2583.934 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2001 -1623.04 -30.6003 -25.8331 -30.6003 -1614.24 35.8718 -25.8331 35.8718 -1577.95 GPRESSURE: 2001 -1592.17 -31.6733 -26.2032 -35.2165 -1578.83 44.1946 -29.6685 26.2599 -1549.16 ENERGY: 2001 3154.0030 4083.6450 5691.4479 13.4853 -109325.9251 6242.5674 0.0000 0.0000 0.0000 -90140.7765 0.0000 -90140.7765 -90140.7765 0.0000 -1605.0749 -1573.3851 389376.0663 -1605.0749 -1573.3851 LINE MINIMIZER BRACKET: DX 0.000356468 3.61478e-05 DU -1.1378 0.0150622 DUDX -6521.92 -82.7697 571.012 PRESSURE: 2002 -1622.21 -30.4763 -25.6528 -30.4763 -1613.76 35.7824 -25.6528 35.7824 -1577.59 GPRESSURE: 2002 -1591.7 -31.6439 -25.997 -35.1258 -1578.98 44.1395 -29.4866 26.2851 -1549.2 ENERGY: 2002 3153.5703 4083.5417 5691.4652 13.4887 -109325.2028 6242.3460 0.0000 0.0000 0.0000 -90140.7908 0.0000 -90140.7908 -90140.7908 0.0000 -1604.5197 -1573.2917 389376.0663 -1604.5197 -1573.2917 LINE MINIMIZER BRACKET: DX 0.000356468 3.61478e-06 DU -1.1378 0.000703445 DUDX -6521.92 -82.7697 -17.437 PRESSURE: 2003 -1622.12 -30.4592 -25.6314 -30.4592 -1613.71 35.7771 -25.6314 35.7771 -1577.55 GPRESSURE: 2003 -1591.64 -31.6375 -25.9721 -35.1119 -1579 44.138 -29.4653 26.2927 -1549.2 ENERGY: 2003 3153.5231 4083.5304 5691.4672 13.4891 -109325.1228 6242.3215 0.0000 0.0000 0.0000 -90140.7915 0.0000 -90140.7915 -90140.7915 0.0000 -1604.4590 -1573.2819 389376.0663 -1604.4590 -1573.2819 LINE MINIMIZER REDUCING GRADIENT FROM 17693.4 TO 17.6934 PRESSURE: 2004 -1608.56 -33.1946 -24.7353 -33.1946 -1604.22 36.4711 -24.7353 36.4711 -1571.7 GPRESSURE: 2004 -1585.01 -33.1498 -25.2805 -36.1752 -1576.09 45.1186 -28.6193 27.4625 -1550.92 ENERGY: 2004 3149.7158 4083.8401 5691.2508 13.4575 -109328.3789 6243.9462 0.0000 0.0000 0.0000 -90146.1685 0.0000 -90146.1685 -90146.1685 0.0000 -1594.8261 -1570.6748 389376.0663 -1594.8261 -1570.6748 PRESSURE: 2005 -1596.22 -35.8698 -23.86 -35.8698 -1595.85 37.1205 -23.86 37.1205 -1566.8 GPRESSURE: 2005 -1578.55 -34.6104 -24.596 -37.1908 -1573.26 46.0489 -27.7986 28.5947 -1552.58 ENERGY: 2005 3147.6007 4084.6162 5691.0463 13.4303 -109331.5997 6245.6947 0.0000 0.0000 0.0000 -90149.2114 0.0000 -90149.2114 -90149.2114 0.0000 -1586.2908 -1568.1298 389376.0663 -1586.2908 -1568.1298 PRESSURE: 2006 -1575.27 -41.1808 -21.9316 -41.1808 -1582.9 38.5991 -21.9316 38.5991 -1560.77 GPRESSURE: 2006 -1566.2 -37.506 -23.0357 -39.229 -1568.23 48.1138 -25.9711 31.0365 -1556.63 ENERGY: 2006 3148.4503 4087.5660 5690.6732 13.3891 -109338.4087 6249.5681 0.0000 0.0000 0.0000 -90148.7620 0.0000 -90148.7620 -90148.7620 0.0000 -1572.9799 -1563.6877 389376.0663 -1572.9799 -1563.6877 LINE MINIMIZER BRACKET: DX 0.000369321 0.000738642 DU -3.04286 0.449442 DUDX -11574.2 -5451.37 6810.91 PRESSURE: 2007 -1586.11 -38.2526 -23.0188 -38.2526 -1589.47 37.8 -23.0188 37.8 -1563.58 GPRESSURE: 2007 -1572.83 -35.9043 -23.9236 -38.0987 -1570.95 46.9884 -27.0046 29.7052 -1554.4 ENERGY: 2007 3147.1444 4085.7126 5690.8726 13.4096 -109334.6375 6247.3745 0.0000 0.0000 0.0000 -90150.1238 0.0000 -90150.1238 -90150.1238 0.0000 -1579.7191 -1566.0598 389376.0663 -1579.7191 -1566.0598 LINE MINIMIZER BRACKET: DX 0.000332237 0.000406405 DU -0.912454 1.3619 DUDX -5451.37 60.931 6810.91 PRESSURE: 2008 -1587.1 -38.0306 -23.1083 -38.0306 -1590.08 37.7251 -23.1083 37.7251 -1563.86 GPRESSURE: 2008 -1573.41 -35.7923 -23.9961 -38.0242 -1571.2 46.8878 -27.0903 29.586 -1554.21 ENERGY: 2008 3147.1283 4085.5860 5690.8895 13.4115 -109334.3440 6247.2020 0.0000 0.0000 0.0000 -90150.1267 0.0000 -90150.1267 -90150.1267 0.0000 -1580.3453 -1566.2737 389376.0663 -1580.3453 -1566.2737 LINE MINIMIZER BRACKET: DX 0.000299014 3.32237e-05 DU -0.915323 0.00286908 DUDX -5451.37 -490.457 60.931 PRESSURE: 2009 -1586.67 -38.1247 -23.0688 -38.1247 -1589.81 37.7541 -23.0688 37.7541 -1563.74 GPRESSURE: 2009 -1573.15 -35.8394 -23.9633 -38.0556 -1571.09 46.9279 -27.0527 29.6334 -1554.29 ENERGY: 2009 3147.1335 4085.6394 5690.8823 13.4107 -109334.4635 6247.2752 0.0000 0.0000 0.0000 -90150.1224 0.0000 -90150.1224 -90150.1224 0.0000 -1580.0727 -1566.1772 389376.0663 -1580.0727 -1566.1772 LINE MINIMIZER BRACKET: DX 0.000299014 1.41249e-05 DU -0.915323 0.0042787 DUDX -5451.37 -490.457 -256.113 PRESSURE: 2010 -1587.1 -38.0306 -23.1083 -38.0306 -1590.08 37.7251 -23.1083 37.7251 -1563.86 GPRESSURE: 2010 -1573.41 -35.7923 -23.9961 -38.0242 -1571.2 46.8878 -27.0903 29.586 -1554.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2010 3147.1283 4085.5860 5690.8895 13.4115 -109334.3440 6247.2020 0.0000 0.0000 0.0000 -90150.1267 0.0000 -90150.1267 -90150.1267 0.0000 -1580.3453 -1566.2737 389376.0663 -1580.3453 -1566.2737 LINE MINIMIZER REDUCING GRADIENT FROM 16490.9 TO 16.4909 PRESSURE: 2011 -1580.65 -38.5355 -23.9751 -38.5355 -1578.04 37.0788 -23.9751 37.0788 -1549.85 GPRESSURE: 2011 -1574.75 -36.2354 -24.0295 -38.1177 -1568.61 46.2673 -27.227 30.0844 -1548.65 ENERGY: 2011 3142.9926 4086.0944 5690.7072 13.4056 -109337.3617 6248.7914 0.0000 0.0000 0.0000 -90155.3707 0.0000 -90155.3707 -90155.3707 0.0000 -1569.5147 -1564.0067 389376.0663 -1569.5147 -1564.0067 PRESSURE: 2012 -1575.35 -39.0191 -24.8785 -39.0191 -1566.97 36.4611 -24.8785 36.4611 -1536.85 GPRESSURE: 2012 -1576.3 -36.6543 -24.0865 -38.2005 -1566.04 45.6987 -27.4038 30.622 -1543.19 ENERGY: 2012 3140.4220 4086.9975 5690.5373 13.4044 -109340.3989 6250.4982 0.0000 0.0000 0.0000 -90158.5395 0.0000 -90158.5395 -90158.5395 0.0000 -1559.7257 -1561.8411 389376.0663 -1559.7257 -1561.8411 PRESSURE: 2013 -1567.77 -39.9538 -26.695 -39.9538 -1548.35 35.1729 -26.695 35.1729 -1513.84 GPRESSURE: 2013 -1579.55 -37.4676 -24.1957 -38.3444 -1561.5 44.558 -27.756 31.6844 -1532.54 ENERGY: 2013 3139.9770 4089.9886 5690.2351 13.4165 -109346.5830 6254.2677 0.0000 0.0000 0.0000 -90158.6980 0.0000 -90158.6980 -90158.6980 0.0000 -1543.3215 -1557.8610 389376.0663 -1543.3215 -1557.8610 PRESSURE: 2014 -1565.75 -42.008 -30.3328 -42.008 -1523.77 32.8527 -30.3328 32.8527 -1479.7 GPRESSURE: 2014 -1587.78 -39.3147 -24.319 -38.9014 -1553.46 42.7257 -28.4507 34.2239 -1512.15 ENERGY: 2014 3157.9037 4100.7123 5689.7797 13.4995 -109359.2698 6263.2577 0.0000 0.0000 0.0000 -90134.1170 0.0000 -90134.1170 -90134.1170 0.0000 -1523.0731 -1551.1293 389376.0663 -1523.0731 -1551.1293 LINE MINIMIZER BRACKET: DX 0.000757795 0.00151559 DU -0.158548 24.581 DUDX -5624.23 5259.15 27114.2 PRESSURE: 2015 -1570.87 -39.4725 -25.7917 -39.4725 -1556.75 35.8174 -25.7917 35.8174 -1524.48 GPRESSURE: 2015 -1577.91 -37.0416 -24.1173 -38.2424 -1563.61 45.1228 -27.5621 31.1921 -1537.69 ENERGY: 2015 3139.4092 4088.3531 5690.3742 13.4083 -109343.6105 6252.3956 0.0000 0.0000 0.0000 -90159.6701 0.0000 -90159.6701 -90159.6701 0.0000 -1550.7011 -1559.7352 389376.0663 -1550.7011 -1559.7352 LINE MINIMIZER BRACKET: DX 0.000393394 0.000364401 DU -1.13062 0.972071 DUDX -5624.23 22.8544 5259.15 PRESSURE: 2016 -1571.25 -39.4143 -25.6975 -39.4143 -1557.68 35.8891 -25.6975 35.8891 -1525.63 GPRESSURE: 2016 -1577.72 -36.9907 -24.1115 -38.2256 -1563.8 45.1856 -27.5436 31.1413 -1538.19 ENERGY: 2016 3139.4345 4088.1984 5690.3899 13.4077 -109343.2550 6252.2001 0.0000 0.0000 0.0000 -90159.6244 0.0000 -90159.6244 -90159.6244 0.0000 -1551.5199 -1559.9068 389376.0663 -1551.5199 -1559.9068 LINE MINIMIZER BRACKET: DX 3.93394e-05 0.000364401 DU -0.0456766 0.972071 DUDX -541.903 22.8544 5259.15 PRESSURE: 2017 -1570.9 -39.4675 -25.7841 -39.4675 -1556.84 35.8287 -25.7841 35.8287 -1524.59 GPRESSURE: 2017 -1577.88 -37.0367 -24.1182 -38.2418 -1563.62 45.1332 -27.562 31.1913 -1537.74 ENERGY: 2017 3139.4110 4088.3375 5690.3757 13.4082 -109343.5706 6252.3760 0.0000 0.0000 0.0000 -90159.6622 0.0000 -90159.6622 -90159.6622 0.0000 -1550.7782 -1559.7481 389376.0663 -1550.7782 -1559.7481 LINE MINIMIZER BRACKET: DX 3.93394e-06 0.000364401 DU -0.00788479 0.972071 DUDX -33.6038 22.8544 5259.15 PRESSURE: 2018 -1570.87 -39.472 -25.7908 -39.472 -1556.76 35.8183 -25.7908 35.8183 -1524.49 GPRESSURE: 2018 -1577.91 -37.0411 -24.1173 -38.2425 -1563.61 45.1236 -27.562 31.1917 -1537.69 ENERGY: 2018 3139.4094 4088.3516 5690.3743 13.4083 -109343.6071 6252.3936 0.0000 0.0000 0.0000 -90159.6699 0.0000 -90159.6699 -90159.6699 0.0000 -1550.7094 -1559.7370 389376.0663 -1550.7094 -1559.7370 LINE MINIMIZER BRACKET: DX 3.93394e-07 0.000364401 DU -0.000173547 0.972071 DUDX 17.2021 22.8544 5259.15 PRESSURE: 2019 -1570.87 -39.4725 -25.7917 -39.4725 -1556.75 35.8174 -25.7917 35.8174 -1524.48 GPRESSURE: 2019 -1577.91 -37.0416 -24.1173 -38.2424 -1563.61 45.1228 -27.5621 31.1921 -1537.69 ENERGY: 2019 3139.4092 4088.3531 5690.3742 13.4083 -109343.6105 6252.3956 0.0000 0.0000 0.0000 -90159.6701 0.0000 -90159.6701 -90159.6701 0.0000 -1550.7011 -1559.7352 389376.0663 -1550.7011 -1559.7352 LINE MINIMIZER REDUCING GRADIENT FROM 17251.7 TO 17.2517 PRESSURE: 2020 -1566.62 -37.0332 -25.5106 -37.0332 -1556.59 35.0922 -25.5106 35.0922 -1533.11 GPRESSURE: 2020 -1574.97 -36.8603 -26.1373 -36.7964 -1564.98 43.5615 -27.8184 31.6069 -1542.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020 3139.9846 4091.7446 5689.9652 13.5145 -109359.8033 6256.0060 0.0000 0.0000 0.0000 -90168.5883 0.0000 -90168.5883 -90168.5883 0.0000 -1552.1075 -1560.9747 389376.0663 -1552.1075 -1560.9747 PRESSURE: 2021 -1566.93 -34.5523 -25.2412 -34.5523 -1560.66 34.534 -25.2412 34.534 -1545.66 GPRESSURE: 2021 -1572.61 -36.6402 -28.1603 -35.3268 -1566.59 42.205 -28.1064 32.2063 -1548.36 ENERGY: 2021 3145.6529 4096.5046 5689.6082 13.6636 -109376.1007 6260.1216 0.0000 0.0000 0.0000 -90170.5498 0.0000 -90170.5498 -90170.5498 0.0000 -1557.7515 -1562.5238 389376.0663 -1557.7515 -1562.5238 PRESSURE: 2022 -1581.38 -29.2858 -24.7381 -29.2858 -1582.01 33.6984 -24.7381 33.6984 -1583.09 GPRESSURE: 2022 -1569.8 -35.9099 -32.2123 -32.1138 -1571.12 39.8883 -28.7035 33.7384 -1559.98 ENERGY: 2022 3172.3156 4110.1272 5689.0500 14.0868 -109409.4330 6269.8951 0.0000 0.0000 0.0000 -90153.9582 0.0000 -90153.9582 -90153.9582 0.0000 -1582.1619 -1566.9662 389376.0663 -1582.1619 -1566.9662 LINE MINIMIZER BRACKET: DX 0.000716791 0.00143358 DU -1.96151 16.5916 DUDX -7641.52 1983.39 21336.2 PRESSURE: 2023 -1566.54 -35.0832 -25.2741 -35.0832 -1559.52 34.6916 -25.2741 34.6916 -1542.7 GPRESSURE: 2023 -1573.11 -36.6983 -27.7111 -35.6455 -1566.3 42.5262 -28.0237 32.1203 -1547.23 ENERGY: 2023 3144.0389 4095.3910 5689.6789 13.6288 -109372.7080 6259.2147 0.0000 0.0000 0.0000 -90170.7557 0.0000 -90170.7557 -90170.7557 0.0000 -1556.2541 -1562.2121 389376.0663 -1556.2541 -1562.2121 LINE MINIMIZER BRACKET: DX 0.000566187 0.000150605 DU -2.16739 0.205881 DUDX -7641.52 -40.9373 1983.39 PRESSURE: 2024 -1566.57 -35.0167 -25.272 -35.0167 -1559.62 34.6692 -25.272 34.6692 -1542.99 GPRESSURE: 2024 -1573.06 -36.6795 -27.7564 -35.6002 -1566.33 42.4881 -28.0333 32.1217 -1547.34 ENERGY: 2024 3144.1902 4095.4996 5689.6717 13.6322 -109373.0473 6259.3044 0.0000 0.0000 0.0000 -90170.7493 0.0000 -90170.7493 -90170.7493 0.0000 -1556.3956 -1562.2425 389376.0663 -1556.3956 -1562.2425 LINE MINIMIZER BRACKET: DX 0.000566187 1.50605e-05 DU -2.16739 0.00643711 DUDX -7641.52 -40.9373 161.411 PRESSURE: 2025 -1566.55 -35.0726 -25.2723 -35.0726 -1559.52 34.689 -25.2723 34.689 -1542.73 GPRESSURE: 2025 -1573.11 -36.6924 -27.7141 -35.637 -1566.29 42.5219 -28.0231 32.1201 -1547.24 ENERGY: 2025 3144.0539 4095.4018 5689.6782 13.6291 -109372.7394 6259.2236 0.0000 0.0000 0.0000 -90170.7527 0.0000 -90170.7527 -90170.7527 0.0000 -1556.2656 -1562.2126 389376.0663 -1556.2656 -1562.2126 LINE MINIMIZER BRACKET: DX 0.000566187 1.50605e-06 DU -2.16739 0.0029904 DUDX -7641.52 -40.9373 -20.6517 PRESSURE: 2026 -1566.54 -35.0832 -25.2741 -35.0832 -1559.52 34.6916 -25.2741 34.6916 -1542.7 GPRESSURE: 2026 -1573.11 -36.6983 -27.7111 -35.6455 -1566.3 42.5262 -28.0237 32.1203 -1547.23 ENERGY: 2026 3144.0389 4095.3910 5689.6789 13.6288 -109372.7080 6259.2147 0.0000 0.0000 0.0000 -90170.7557 0.0000 -90170.7557 -90170.7557 0.0000 -1556.2541 -1562.2121 389376.0663 -1556.2541 -1562.2121 LINE MINIMIZER REDUCING GRADIENT FROM 21123 TO 21.123 PRESSURE: 2027 -1572.12 -36.819 -22.334 -36.819 -1561.52 38.1926 -22.334 38.1926 -1554.83 GPRESSURE: 2027 -1573.35 -40.6235 -25.9777 -37.9336 -1562.18 43.3846 -23.5229 33.9962 -1549.87 ENERGY: 2027 3146.0640 4097.8174 5689.2319 13.7843 -109389.6873 6262.9426 0.0000 0.0000 0.0000 -90179.8470 0.0000 -90179.8470 -90179.8470 0.0000 -1562.8239 -1561.8007 389376.0663 -1562.8239 -1561.8007 PRESSURE: 2028 -1583.57 -38.4822 -19.3661 -38.4822 -1569.08 41.8988 -19.3661 41.8988 -1572.16 GPRESSURE: 2028 -1574.6 -44.4611 -24.2496 -40.1634 -1558.73 44.4475 -19.0469 36.0662 -1553.1 ENERGY: 2028 3154.5988 4101.9961 5688.8430 13.9735 -109407.1057 6267.2726 0.0000 0.0000 0.0000 -90180.4215 0.0000 -90180.4215 -90180.4215 0.0000 -1574.9340 -1562.1437 389376.0663 -1574.9340 -1562.1437 PRESSURE: 2029 -1622.62 -41.7109 -12.9907 -41.7109 -1599.89 49.9307 -12.9907 49.9307 -1621.88 GPRESSURE: 2029 -1578.68 -52.0205 -20.4296 -44.6053 -1552.89 47.175 -9.80945 40.7529 -1560.67 ENERGY: 2029 3191.3325 4115.5965 5688.2400 14.4536 -109442.3005 6277.7881 0.0000 0.0000 0.0000 -90154.8897 0.0000 -90154.8897 -90154.8897 0.0000 -1614.7989 -1564.0813 389376.0663 -1614.7989 -1564.0813 LINE MINIMIZER BRACKET: DX 0.000642445 0.00128489 DU -0.57453 25.5318 DUDX -7522.32 6131.55 33691.5 PRESSURE: 2030 -1577.82 -37.7189 -20.6215 -37.7189 -1565.11 40.2929 -20.6215 40.2929 -1563.94 GPRESSURE: 2030 -1573.9 -42.7509 -24.9631 -39.1498 -1560.17 43.9962 -20.9529 35.175 -1551.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2030 3150.0724 4099.9574 5689.0056 13.8868 -109399.4390 6265.3085 0.0000 0.0000 0.0000 -90181.2083 0.0000 -90181.2083 -90181.2083 0.0000 -1568.9567 -1561.8918 389376.0663 -1568.9567 -1561.8918 LINE MINIMIZER BRACKET: DX 0.00036211 0.000280336 DU -1.3613 0.786771 DUDX -7522.32 165.062 6131.55 PRESSURE: 2031 -1577.14 -37.6405 -20.7821 -37.6405 -1564.66 40.0626 -20.7821 40.0626 -1562.94 GPRESSURE: 2031 -1573.81 -42.5498 -25.0541 -39.0403 -1560.34 43.9141 -21.1964 35.0386 -1551.42 ENERGY: 2031 3149.5784 4099.7184 5689.0274 13.8761 -109398.4423 6265.0632 0.0000 0.0000 0.0000 -90181.1789 0.0000 -90181.1789 -90181.1789 0.0000 -1568.2491 -1561.8568 389376.0663 -1568.2491 -1561.8568 LINE MINIMIZER BRACKET: DX 3.6211e-05 0.000280336 DU -0.0294539 0.786771 DUDX -604.702 165.062 6131.55 PRESSURE: 2032 -1577.75 -37.7175 -20.6355 -37.7175 -1565.06 40.2677 -20.6355 40.2677 -1563.84 GPRESSURE: 2032 -1573.89 -42.7375 -24.9699 -39.1448 -1560.18 43.9863 -20.9754 35.1592 -1551.59 ENERGY: 2032 3150.0220 4099.9333 5689.0077 13.8858 -109399.3384 6265.2839 0.0000 0.0000 0.0000 -90181.2057 0.0000 -90181.2057 -90181.2057 0.0000 -1568.8843 -1561.8875 389376.0663 -1568.8843 -1561.8875 LINE MINIMIZER BRACKET: DX 3.6211e-06 0.000280336 DU -0.00259097 0.786771 DUDX 88.0754 165.062 6131.55 PRESSURE: 2033 -1577.82 -37.7189 -20.6215 -37.7189 -1565.11 40.2929 -20.6215 40.2929 -1563.94 GPRESSURE: 2033 -1573.9 -42.7509 -24.9631 -39.1498 -1560.17 43.9962 -20.9529 35.175 -1551.6 ENERGY: 2033 3150.0724 4099.9574 5689.0056 13.8868 -109399.4390 6265.3085 0.0000 0.0000 0.0000 -90181.2083 0.0000 -90181.2083 -90181.2083 0.0000 -1568.9567 -1561.8919 389376.0663 -1568.9567 -1561.8919 LINE MINIMIZER REDUCING GRADIENT FROM 16294.2 TO 16.2942 PRESSURE: 2034 -1566.64 -34.1813 -22.8884 -34.1813 -1557.47 37.934 -22.8884 37.934 -1550.8 GPRESSURE: 2034 -1567.63 -36.9547 -24.4043 -33.4936 -1559.27 39.675 -19.8542 31.6541 -1546.91 ENERGY: 2034 3144.7950 4097.9571 5688.6488 13.8687 -109403.3036 6268.3627 0.0000 0.0000 0.0000 -90189.6713 0.0000 -90189.6713 -90189.6713 0.0000 -1558.3039 -1557.9338 389376.0663 -1558.3039 -1557.9338 PRESSURE: 2035 -1559.59 -30.6218 -24.9341 -30.6218 -1553.93 35.6826 -24.9341 35.6826 -1541.42 GPRESSURE: 2035 -1561.54 -31.1049 -23.6134 -27.8087 -1558.56 35.4916 -18.5307 28.2513 -1542.32 ENERGY: 2035 3144.6145 4097.3240 5688.3362 13.8707 -109407.2022 6271.8849 0.0000 0.0000 0.0000 -90191.1719 0.0000 -90191.1719 -90191.1719 0.0000 -1551.6481 -1554.1417 389376.0663 -1551.6481 -1554.1417 PRESSURE: 2036 -1558.45 -23.7726 -29.0416 -23.7726 -1559.29 31.3574 -29.0416 31.3574 -1534.27 GPRESSURE: 2036 -1550.55 -19.5624 -21.9952 -16.6745 -1557.87 27.3865 -15.8866 21.6699 -1533.86 ENERGY: 2036 3159.5211 4100.1823 5687.8437 13.9338 -109415.4727 6280.3719 0.0000 0.0000 0.0000 -90173.6200 0.0000 -90173.6200 -90173.6200 0.0000 -1550.6701 -1547.4266 389376.0663 -1550.6701 -1547.4266 LINE MINIMIZER BRACKET: DX 0.000720448 0.0014409 DU -1.50065 17.5519 DUDX -6814.56 2668.85 21705.2 PRESSURE: 2037 -1561.14 -31.6597 -24.3482 -31.6597 -1554.49 36.2682 -24.3482 36.2682 -1543.68 GPRESSURE: 2037 -1563.22 -32.7899 -23.825 -29.4429 -1558.71 36.6129 -18.8946 29.1548 -1543.6 ENERGY: 2037 3144.1511 4097.3634 5688.4195 13.8681 -109406.0920 6270.8480 0.0000 0.0000 0.0000 -90191.4419 0.0000 -90191.4419 -90191.4419 0.0000 -1553.1022 -1555.1777 389376.0663 -1553.1022 -1555.1777 LINE MINIMIZER BRACKET: DX 0.000518128 0.00020232 DU -1.77062 0.269967 DUDX -6814.56 4.37557 2668.85 LINE MINIMIZER REDUCING GRADIENT FROM 16015.6 TO 16.0156 PRESSURE: 2038 -1561.33 -31.3116 -19.7387 -31.3116 -1541.46 37.165 -19.7387 37.165 -1546.57 GPRESSURE: 2038 -1566.45 -33.0524 -19.6574 -30.0364 -1552.14 39.0922 -13.9406 31.8914 -1552.87 ENERGY: 2038 3140.7365 4093.1896 5688.0578 13.7451 -109408.9984 6273.7366 0.0000 0.0000 0.0000 -90199.5329 0.0000 -90199.5329 -90199.5329 0.0000 -1549.7868 -1557.1518 389376.0663 -1549.7868 -1557.1518 PRESSURE: 2039 -1565.74 -30.9903 -15.2187 -30.9903 -1532.38 37.9789 -15.2187 37.9789 -1553.28 GPRESSURE: 2039 -1570.22 -33.302 -15.5229 -30.6378 -1545.79 41.4652 -9.03871 34.5333 -1562.53 ENERGY: 2039 3142.0863 4090.6598 5687.7443 13.6710 -109412.0534 6277.0230 0.0000 0.0000 0.0000 -90200.8690 0.0000 -90200.8690 -90200.8690 0.0000 -1550.4659 -1559.5121 389376.0663 -1550.4659 -1559.5121 PRESSURE: 2040 -1586.88 -30.6981 -6.06722 -30.6981 -1526.52 39.7491 -6.06722 39.7491 -1577.6 GPRESSURE: 2040 -1579.06 -34.084 -6.99674 -32.1671 -1534.22 46.3145 1.00643 39.9305 -1582.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2040 3159.1549 4090.5168 5687.2629 13.6746 -109418.4911 6284.8316 0.0000 0.0000 0.0000 -90183.0502 0.0000 -90183.0502 -90183.0502 0.0000 -1563.6677 -1565.2372 389376.0663 -1563.6677 -1565.2372 LINE MINIMIZER BRACKET: DX 0.000713491 0.00142698 DU -1.33612 17.8188 DUDX -6587.14 2871.88 21927.5 PRESSURE: 2041 -1563.94 -31.1102 -16.6063 -31.1102 -1534.73 37.7508 -16.6063 37.7508 -1550.86 GPRESSURE: 2041 -1569 -33.2514 -16.7979 -30.4802 -1547.7 40.7685 -10.5436 33.7542 -1559.57 ENERGY: 2041 3141.1742 4091.2521 5687.8341 13.6882 -109411.1172 6275.9858 0.0000 0.0000 0.0000 -90201.1828 0.0000 -90201.1828 -90201.1828 0.0000 -1549.8433 -1558.7606 389376.0663 -1549.8433 -1558.7606 LINE MINIMIZER BRACKET: DX 0.000497552 0.000215939 DU -1.64995 0.313834 DUDX -6587.14 4.62183 2871.88 LINE MINIMIZER REDUCING GRADIENT FROM 17608.3 TO 17.6083 PRESSURE: 2042 -1570.07 -29.7896 -17.6752 -29.7896 -1556.6 31.1261 -17.6752 31.1261 -1558.4 GPRESSURE: 2042 -1561.78 -32.4422 -18.7272 -31.0811 -1553.57 34.9437 -11.6525 28.9567 -1556.42 ENERGY: 2042 3145.0699 4088.8399 5687.5235 13.5801 -109423.0777 6278.8018 0.0000 0.0000 0.0000 -90209.2625 0.0000 -90209.2625 -90209.2625 0.0000 -1561.6887 -1557.2598 389376.0663 -1561.6887 -1557.2598 PRESSURE: 2043 -1580.95 -28.8067 -18.7683 -28.8067 -1583.2 24.5275 -18.7683 24.5275 -1569.99 GPRESSURE: 2043 -1555.3 -31.9122 -20.6225 -31.9685 -1560.15 29.1428 -12.718 24.1718 -1553.58 ENERGY: 2043 3154.1176 4088.1540 5687.2616 13.5212 -109435.3807 6282.0565 0.0000 0.0000 0.0000 -90210.2698 0.0000 -90210.2698 -90210.2698 0.0000 -1578.0487 -1556.3433 389376.0663 -1578.0487 -1556.3433 PRESSURE: 2044 -1616.7 -27.4984 -21.0289 -27.4984 -1649.38 11.4956 -21.0289 11.4956 -1605.19 GPRESSURE: 2044 -1544.18 -31.3215 -24.3521 -34.2654 -1574.16 17.7225 -14.7714 14.7351 -1548.66 ENERGY: 2044 3187.7327 4092.0072 5686.8836 13.5531 -109460.4900 6289.9388 0.0000 0.0000 0.0000 -90190.3746 0.0000 -90190.3746 -90190.3746 0.0000 -1623.7538 -1555.6691 389376.0663 -1623.7538 -1555.6691 LINE MINIMIZER BRACKET: DX 0.000670771 0.00134154 DU -1.00728 19.8952 DUDX -6851.27 3956.23 25792.6 PRESSURE: 2045 -1576.47 -29.1525 -18.3916 -29.1525 -1573.12 26.9096 -18.3916 26.9096 -1565.36 GPRESSURE: 2045 -1557.58 -32.0973 -19.961 -31.6407 -1557.8 31.2329 -12.3575 25.8982 -1554.61 ENERGY: 2045 3150.2425 4088.2024 5687.3509 13.5368 -109430.9336 6280.8254 0.0000 0.0000 0.0000 -90210.7756 0.0000 -90210.7756 -90210.7756 0.0000 -1571.6497 -1556.6605 389376.0663 -1571.6497 -1556.6605 LINE MINIMIZER BRACKET: DX 0.000427662 0.000243108 DU -1.5131 0.505821 DUDX -6851.27 32.2988 3956.23 PRESSURE: 2046 -1575.77 -29.2225 -18.3187 -29.2225 -1571.4 27.3268 -18.3187 27.3268 -1564.6 GPRESSURE: 2046 -1558.01 -32.14 -19.8372 -31.5915 -1557.37 31.601 -12.2878 26.1998 -1554.79 ENERGY: 2046 3149.6310 4088.2345 5687.3673 13.5402 -109430.1588 6280.6149 0.0000 0.0000 0.0000 -90210.7710 0.0000 -90210.7710 -90210.7710 0.0000 -1570.5881 -1556.7259 389376.0663 -1570.5881 -1556.7259 LINE MINIMIZER BRACKET: DX 4.27662e-05 0.000243108 DU -0.00460925 0.505821 DUDX -656.871 32.2988 3956.23 PRESSURE: 2047 -1576.39 -29.1585 -18.3856 -29.1585 -1572.92 26.9589 -18.3856 26.9589 -1565.25 GPRESSURE: 2047 -1557.63 -32.1004 -19.9491 -31.6328 -1557.74 31.2765 -12.3514 25.9348 -1554.61 ENERGY: 2047 3150.1710 4088.2057 5687.3528 13.5372 -109430.8360 6280.8010 0.0000 0.0000 0.0000 -90210.7684 0.0000 -90210.7684 -90210.7684 0.0000 -1571.5182 -1556.6600 389376.0663 -1571.5182 -1556.6600 LINE MINIMIZER BRACKET: DX 4.93051e-06 0.000243108 DU -0.00724268 0.505821 DUDX -47.1852 32.2988 3956.23 PRESSURE: 2048 -1576.46 -29.1536 -18.3906 -29.1536 -1573.1 26.9122 -18.3906 26.9122 -1565.35 GPRESSURE: 2048 -1557.58 -32.0981 -19.9594 -31.6406 -1557.79 31.2349 -12.3565 25.8996 -1554.61 ENERGY: 2048 3150.2354 4088.2027 5687.3511 13.5368 -109430.9229 6280.8229 0.0000 0.0000 0.0000 -90210.7740 0.0000 -90210.7740 -90210.7740 0.0000 -1571.6355 -1556.6595 389376.0663 -1571.6355 -1556.6595 LINE MINIMIZER BRACKET: DX 4.93051e-07 0.000243108 DU -0.00167098 0.505821 DUDX 24.3577 32.2988 3956.23 PRESSURE: 2049 -1576.47 -29.1525 -18.3916 -29.1525 -1573.12 26.9096 -18.3916 26.9096 -1565.36 GPRESSURE: 2049 -1557.58 -32.0973 -19.961 -31.6408 -1557.8 31.2329 -12.3575 25.8982 -1554.61 ENERGY: 2049 3150.2425 4088.2024 5687.3509 13.5368 -109430.9336 6280.8254 0.0000 0.0000 0.0000 -90210.7756 0.0000 -90210.7756 -90210.7756 0.0000 -1571.6497 -1556.6604 389376.0663 -1571.6497 -1556.6604 LINE MINIMIZER REDUCING GRADIENT FROM 18365.4 TO 18.3654 PRESSURE: 2050 -1590.4 -23.5047 -18.3013 -23.5047 -1581.11 31.0356 -18.3013 31.0356 -1580.4 GPRESSURE: 2050 -1560.65 -28.1613 -19.6957 -28.7453 -1553.73 32.4419 -12.2614 28.9132 -1554.3 TIMING: 2050 CPU: 337.37, 0.164452/step Wall: 337.37, 0.164452/step, 0.0890779 hours remaining, 2580.843750 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: 2050 3153.9472 4086.3168 5687.0113 13.5293 -109444.1432 6284.1458 0.0000 0.0000 0.0000 -90219.1928 0.0000 -90219.1928 -90219.1928 0.0000 -1583.9723 -1556.2242 389376.0663 -1583.9723 -1556.2242 PRESSURE: 2051 -1609.28 -17.903 -18.1388 -17.903 -1593.95 35.286 -18.1388 35.286 -1599.72 GPRESSURE: 2051 -1564.39 -24.2413 -19.3541 -25.8745 -1550.21 33.7197 -12.0816 32.0093 -1554.34 ENERGY: 2051 3162.5298 4086.1047 5686.7185 13.5463 -109457.6931 6287.9001 0.0000 0.0000 0.0000 -90220.8937 0.0000 -90220.8937 -90220.8937 0.0000 -1600.9800 -1556.3122 389376.0663 -1600.9800 -1556.3122 PRESSURE: 2052 -1661.57 -7.13788 -17.4819 -7.13788 -1633.7 43.9359 -17.4819 43.9359 -1650.84 GPRESSURE: 2052 -1573.67 -16.7687 -18.3131 -20.5707 -1544.34 36.2959 -11.365 38.2116 -1555.14 ENERGY: 2052 3194.4202 4090.6822 5686.2735 13.6541 -109485.5084 6296.7797 0.0000 0.0000 0.0000 -90203.6988 0.0000 -90203.6988 -90203.6988 0.0000 -1648.7038 -1557.7186 389376.0663 -1648.7038 -1557.7186 LINE MINIMIZER BRACKET: DX 0.000649749 0.0012995 DU -1.70094 17.1949 DUDX -7827.98 2751.73 24115.8 PRESSURE: 2053 -1603.85 -19.3227 -18.1546 -19.3227 -1590.12 34.2034 -18.1546 34.2034 -1594.28 GPRESSURE: 2053 -1563.25 -25.2327 -19.414 -26.5947 -1550.98 33.4046 -12.1025 31.2283 -1554.22 ENERGY: 2053 3159.8648 4085.9998 5686.7891 13.5396 -109454.0971 6286.8959 0.0000 0.0000 0.0000 -90221.0079 0.0000 -90221.0079 -90221.0079 0.0000 -1596.0852 -1556.1487 389376.0663 -1596.0852 -1556.1487 LINE MINIMIZER BRACKET: DX 0.000483261 0.000166487 DU -1.81508 0.114143 DUDX -7827.98 35.6538 2751.73 PRESSURE: 2054 -1602.38 -19.744 -18.1688 -19.744 -1589.11 33.8923 -18.1688 33.8923 -1592.8 GPRESSURE: 2054 -1562.96 -25.5289 -19.4418 -26.8139 -1551.26 33.3177 -12.1178 31.0036 -1554.23 ENERGY: 2054 3159.1515 4085.9899 5686.8101 13.5380 -109453.1004 6286.6099 0.0000 0.0000 0.0000 -90221.0010 0.0000 -90221.0010 -90221.0010 0.0000 -1594.7645 -1556.1495 389376.0663 -1594.7645 -1556.1495 LINE MINIMIZER BRACKET: DX 4.83261e-05 0.000166487 DU -0.00683342 0.114143 DUDX -752.183 35.6538 2751.73 PRESSURE: 2055 -1603.69 -19.359 -18.1517 -19.359 -1590.02 34.1708 -18.1517 34.1708 -1594.13 GPRESSURE: 2055 -1563.21 -25.2567 -19.4123 -26.611 -1551.01 33.3947 -12.0999 31.2039 -1554.21 ENERGY: 2055 3159.7918 4085.9984 5686.7912 13.5395 -109453.9944 6286.8670 0.0000 0.0000 0.0000 -90221.0066 0.0000 -90221.0066 -90221.0066 0.0000 -1595.9488 -1556.1458 389376.0663 -1595.9488 -1556.1458 LINE MINIMIZER BRACKET: DX 4.86572e-06 0.000166487 DU -0.00129701 0.114143 DUDX -43.6882 35.6538 2751.73 PRESSURE: 2056 -1603.84 -19.3276 -18.1554 -19.3276 -1590.11 34.1993 -18.1554 34.1993 -1594.27 GPRESSURE: 2056 -1563.24 -25.2364 -19.415 -26.5975 -1550.98 33.4029 -12.1033 31.2251 -1554.22 ENERGY: 2056 3159.8575 4085.9997 5686.7893 13.5396 -109454.0855 6286.8930 0.0000 0.0000 0.0000 -90221.0064 0.0000 -90221.0064 -90221.0064 0.0000 -1596.0702 -1556.1472 389376.0663 -1596.0702 -1556.1472 LINE MINIMIZER BRACKET: DX 4.86572e-07 0.000166487 DU -0.00149068 0.114143 DUDX 27.7246 35.6538 2751.73 PRESSURE: 2057 -1603.85 -19.3227 -18.1546 -19.3227 -1590.12 34.2034 -18.1546 34.2034 -1594.28 GPRESSURE: 2057 -1563.25 -25.2327 -19.414 -26.5947 -1550.98 33.4046 -12.1025 31.2283 -1554.22 ENERGY: 2057 3159.8648 4085.9998 5686.7891 13.5396 -109454.0971 6286.8959 0.0000 0.0000 0.0000 -90221.0079 0.0000 -90221.0079 -90221.0079 0.0000 -1596.0852 -1556.1487 389376.0663 -1596.0852 -1556.1487 LINE MINIMIZER REDUCING GRADIENT FROM 16134.6 TO 16.1346 PRESSURE: 2058 -1588.22 -24.8753 -14.0318 -24.8753 -1573.82 29.5642 -14.0318 29.5642 -1583.16 GPRESSURE: 2058 -1559.39 -28.3736 -17.1413 -29.4721 -1545.87 28.6944 -10.8351 28.3639 -1559.3 ENERGY: 2058 3154.6039 4083.9101 5686.4448 13.5162 -109456.2375 6289.0345 0.0000 0.0000 0.0000 -90228.7280 0.0000 -90228.7280 -90228.7280 0.0000 -1581.7321 -1554.8532 389376.0663 -1581.7321 -1554.8532 PRESSURE: 2059 -1576.89 -30.5529 -9.86834 -30.5529 -1561.76 24.7918 -9.86834 24.7918 -1575.8 GPRESSURE: 2059 -1556.11 -31.617 -14.7911 -32.4621 -1541.14 23.819 -9.49492 25.3422 -1564.74 ENERGY: 2059 3154.6062 4083.2305 5686.1382 13.5150 -109458.5514 6291.5599 0.0000 0.0000 0.0000 -90229.5015 0.0000 -90229.5015 -90229.5015 0.0000 -1571.4838 -1553.9950 389376.0663 -1571.4838 -1553.9950 PRESSURE: 2060 -1566.99 -42.1836 -1.83204 -42.1836 -1550.27 15.2931 -1.83204 15.2931 -1571.91 GPRESSURE: 2060 -1551.14 -38.3399 -10.3087 -38.6905 -1532.7 14.0629 -7.02506 19.2955 -1576.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2060 3170.4319 4086.1051 5685.6385 13.5791 -109463.4926 6297.8309 0.0000 0.0000 0.0000 -90209.9071 0.0000 -90209.9071 -90209.9071 0.0000 -1563.0557 -1553.3305 389376.0663 -1563.0557 -1553.3305 LINE MINIMIZER BRACKET: DX 0.000684236 0.00136847 DU -0.773482 19.5944 DUDX -6000.05 4159.2 24611.3 PRESSURE: 2061 -1580.86 -28.2902 -11.4823 -28.2902 -1565.98 26.6699 -11.4823 26.6699 -1578.26 GPRESSURE: 2061 -1557.36 -30.3149 -15.6948 -31.2579 -1542.94 25.7393 -10.0044 26.5329 -1562.58 ENERGY: 2061 3153.9772 4083.3295 5686.2542 13.5128 -109457.6324 6290.5200 0.0000 0.0000 0.0000 -90230.0386 0.0000 -90230.0386 -90230.0386 0.0000 -1575.0352 -1554.2935 389376.0663 -1575.0352 -1554.2935 LINE MINIMIZER BRACKET: DX 0.000415231 0.000269005 DU -1.31058 0.537097 DUDX -6000.05 161.233 4159.2 PRESSURE: 2062 -1581.55 -27.9625 -11.7386 -27.9625 -1566.74 26.9591 -11.7386 26.9591 -1578.72 GPRESSURE: 2062 -1557.58 -30.1356 -15.8421 -31.0939 -1543.26 26.035 -10.0885 26.7166 -1562.28 ENERGY: 2062 3153.9527 4083.3642 5686.2727 13.5128 -109457.5238 6290.3650 0.0000 0.0000 0.0000 -90230.0565 0.0000 -90230.0565 -90230.0565 0.0000 -1575.6704 -1554.3743 389376.0663 -1575.6704 -1554.3743 LINE MINIMIZER BRACKET: DX 0.000373708 4.15231e-05 DU -1.32849 0.0179096 DUDX -6000.05 -455.308 161.233 PRESSURE: 2063 -1581.38 -28.045 -11.6731 -28.045 -1566.54 26.8849 -11.6731 26.8849 -1578.6 GPRESSURE: 2063 -1557.53 -30.18 -15.8037 -31.1338 -1543.18 25.9588 -10.0671 26.6705 -1562.36 ENERGY: 2063 3153.9571 4083.3548 5686.2679 13.5128 -109457.5545 6290.4046 0.0000 0.0000 0.0000 -90230.0573 0.0000 -90230.0573 -90230.0573 0.0000 -1575.5087 -1554.3561 389376.0663 -1575.5087 -1554.3561 LINE MINIMIZER BRACKET: DX 1.06617e-05 3.08614e-05 DU -0.00075353 0.0186631 DUDX -455.308 -297.075 161.233 PRESSURE: 2064 -1581.29 -28.0862 -11.6418 -28.0862 -1566.45 26.8457 -11.6418 26.8457 -1578.55 GPRESSURE: 2064 -1557.5 -30.2027 -15.7865 -31.1551 -1543.15 25.9188 -10.0573 26.6442 -1562.4 ENERGY: 2064 3153.9597 4083.3504 5686.2657 13.5128 -109457.5706 6290.4236 0.0000 0.0000 0.0000 -90230.0585 0.0000 -90230.0585 -90230.0585 0.0000 -1575.4335 -1554.3488 389376.0663 -1575.4335 -1554.3488 LINE MINIMIZER BRACKET: DX 5.08318e-06 2.57782e-05 DU -0.00122277 0.0198858 DUDX -297.075 -221.529 161.233 PRESSURE: 2065 -1581.24 -28.1083 -11.6226 -28.1083 -1566.41 26.8243 -11.6226 26.8243 -1578.53 GPRESSURE: 2065 -1557.48 -30.2147 -15.7749 -31.1658 -1543.14 25.897 -10.05 26.6301 -1562.43 ENERGY: 2065 3153.9613 4083.3480 5686.2644 13.5128 -109457.5835 6290.4343 0.0000 0.0000 0.0000 -90230.0627 0.0000 -90230.0627 -90230.0627 0.0000 -1575.3947 -1554.3484 389376.0663 -1575.3947 -1554.3484 LINE MINIMIZER BRACKET: DX 2.87559e-06 2.29026e-05 DU -0.00426132 0.0241472 DUDX -221.529 -178.876 161.233 PRESSURE: 2066 -1581.2 -28.1302 -11.6055 -28.1302 -1566.37 26.8126 -11.6055 26.8126 -1578.49 GPRESSURE: 2066 -1557.47 -30.2286 -15.7638 -31.1787 -1543.12 25.8854 -10.0426 26.6242 -1562.44 ENERGY: 2066 3153.9626 4083.3461 5686.2634 13.5128 -109457.5868 6290.4429 0.0000 0.0000 0.0000 -90230.0591 0.0000 -90230.0591 -90230.0591 0.0000 -1575.3570 -1554.3412 389376.0663 -1575.3570 -1554.3412 LINE MINIMIZER BRACKET: DX 2.87559e-06 2.29026e-06 DU -0.00426132 0.00364592 DUDX -221.529 -178.876 -144.851 PRESSURE: 2067 -1581.24 -28.1083 -11.6226 -28.1083 -1566.41 26.8243 -11.6226 26.8243 -1578.53 GPRESSURE: 2067 -1557.48 -30.2147 -15.7749 -31.1658 -1543.14 25.897 -10.05 26.6301 -1562.43 ENERGY: 2067 3153.9613 4083.3480 5686.2644 13.5128 -109457.5835 6290.4343 0.0000 0.0000 0.0000 -90230.0627 0.0000 -90230.0627 -90230.0627 0.0000 -1575.3947 -1554.3484 389376.0663 -1575.3947 -1554.3484 LINE MINIMIZER REDUCING GRADIENT FROM 16261 TO 16.261 PRESSURE: 2068 -1562.41 -28.2006 -11.7772 -28.2006 -1545.04 25.7985 -11.7772 25.7985 -1551.63 GPRESSURE: 2068 -1556.25 -31.35 -17.2507 -32.0646 -1539.7 26.6105 -12.0677 28.8394 -1552.9 ENERGY: 2068 3147.5603 4082.7203 5685.9111 13.5113 -109460.0582 6292.3396 0.0000 0.0000 0.0000 -90238.0156 0.0000 -90238.0156 -90238.0156 0.0000 -1553.0297 -1549.6191 389376.0663 -1553.0297 -1549.6191 PRESSURE: 2069 -1547.82 -28.2224 -11.9518 -28.2224 -1527.72 24.6937 -11.9518 24.6937 -1528.36 GPRESSURE: 2069 -1555.59 -32.4259 -18.765 -32.9035 -1536.58 27.1979 -14.117 30.9275 -1543.65 ENERGY: 2069 3145.8004 4083.2648 5685.6004 13.5447 -109462.6967 6294.6324 0.0000 0.0000 0.0000 -90239.8539 0.0000 -90239.8539 -90239.8539 0.0000 -1534.6333 -1545.2740 389376.0663 -1534.6333 -1545.2740 PRESSURE: 2070 -1531.55 -28.2736 -12.0367 -28.2736 -1505.69 22.5822 -12.0367 22.5822 -1492.43 GPRESSURE: 2070 -1556.14 -34.5672 -21.5701 -34.6122 -1531.75 28.3304 -18.0007 35.0573 -1525.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070 3156.2130 4087.8654 5685.1072 13.7176 -109468.6476 6300.4411 0.0000 0.0000 0.0000 -90225.3033 0.0000 -90225.3033 -90225.3033 0.0000 -1509.8876 -1537.8557 389376.0663 -1509.8876 -1537.8557 LINE MINIMIZER BRACKET: DX 0.00067416 0.00134832 DU -1.83836 14.5506 DUDX -7220.29 1835.91 20050.1 PRESSURE: 2071 -1550.43 -28.2198 -11.9204 -28.2198 -1530.9 24.9286 -11.9204 24.9286 -1532.75 GPRESSURE: 2071 -1555.69 -32.2102 -18.4617 -32.7371 -1537.21 27.0959 -13.7071 30.5242 -1545.5 ENERGY: 2071 3145.7817 4083.0612 5685.6595 13.5351 -109462.1658 6294.1393 0.0000 0.0000 0.0000 -90239.9891 0.0000 -90239.9891 -90239.9891 0.0000 -1538.0289 -1546.1321 389376.0663 -1538.0289 -1546.1321 LINE MINIMIZER BRACKET: DX 0.000538531 0.000135629 DU -1.9735 0.135142 DUDX -7220.29 11.7396 1835.91 LINE MINIMIZER REDUCING GRADIENT FROM 19411.9 TO 19.4119 PRESSURE: 2072 -1549.63 -24.6304 -14.5518 -24.6304 -1534.71 24.1332 -14.5518 24.1332 -1548.85 GPRESSURE: 2072 -1551.54 -29.8279 -21.0177 -30.095 -1539.01 24.8507 -16.4546 28.3583 -1553.68 ENERGY: 2072 3146.5921 4086.4831 5685.4210 13.6034 -109476.7373 6296.2727 0.0000 0.0000 0.0000 -90248.3651 0.0000 -90248.3651 -90248.3651 0.0000 -1544.3958 -1548.0792 389376.0663 -1544.3958 -1548.0792 PRESSURE: 2073 -1554.04 -21.1207 -17.1048 -21.1207 -1543.55 23.366 -17.1048 23.366 -1569.49 GPRESSURE: 2073 -1548.27 -27.5569 -23.4621 -27.566 -1541.36 22.6319 -19.1119 26.2128 -1562.34 ENERGY: 2073 3152.5166 4091.2411 5685.2297 13.7025 -109491.7521 6298.8963 0.0000 0.0000 0.0000 -90250.1658 0.0000 -90250.1658 -90250.1658 0.0000 -1555.6954 -1550.6560 389376.0663 -1555.6954 -1550.6560 PRESSURE: 2074 -1577.54 -14.851 -21.9182 -14.851 -1575.5 22.0096 -21.9182 22.0096 -1623.16 GPRESSURE: 2074 -1543.37 -23.8854 -27.976 -23.3895 -1546.81 18.4092 -24.0503 22.1203 -1579.75 ENERGY: 2074 3179.8473 4104.7759 5684.9881 13.9949 -109522.1351 6305.7006 0.0000 0.0000 0.0000 -90232.8283 0.0000 -90232.8283 -90232.8283 0.0000 -1592.0673 -1556.6449 389376.0663 -1592.0673 -1556.6449 LINE MINIMIZER BRACKET: DX 0.000606578 0.00121316 DU -1.80074 17.3375 DUDX -8270.47 2951.81 25734.9 PRESSURE: 2075 -1552.51 -21.9705 -16.4651 -21.9705 -1540.92 23.4936 -16.4651 23.4936 -1563.99 GPRESSURE: 2075 -1549.06 -28.0931 -22.8516 -28.1683 -1540.76 23.1182 -18.4473 26.6834 -1560.21 ENERGY: 2075 3150.5596 4089.9298 5685.2730 13.6749 -109488.0236 6298.1953 0.0000 0.0000 0.0000 -90250.3910 0.0000 -90250.3910 -90250.3910 0.0000 -1552.4732 -1550.0117 389376.0663 -1552.4732 -1550.0117 LINE MINIMIZER BRACKET: DX 0.000455366 0.000151212 DU -2.02589 0.225152 DUDX -8270.47 145.148 2951.81 PRESSURE: 2076 -1552.1 -22.2368 -16.2845 -22.2368 -1540.16 23.559 -16.2845 23.559 -1562.38 GPRESSURE: 2076 -1549.3 -28.2642 -22.6785 -28.3608 -1540.56 23.294 -18.2587 26.8563 -1559.57 ENERGY: 2076 3150.0329 4089.5513 5685.2866 13.6670 -109486.8914 6297.9904 0.0000 0.0000 0.0000 -90250.3633 0.0000 -90250.3633 -90250.3633 0.0000 -1551.5481 -1549.8106 389376.0663 -1551.5481 -1549.8106 LINE MINIMIZER BRACKET: DX 4.55366e-05 0.000151212 DU -0.0276169 0.225152 DUDX -698.865 145.148 2951.81 PRESSURE: 2077 -1552.47 -21.9958 -16.4449 -21.9958 -1540.85 23.509 -16.4449 23.509 -1563.82 GPRESSURE: 2077 -1549.09 -28.1092 -22.8316 -28.1853 -1540.75 23.1448 -18.426 26.7094 -1560.14 ENERGY: 2077 3150.5057 4089.8916 5685.2743 13.6741 -109487.9116 6298.1747 0.0000 0.0000 0.0000 -90250.3912 0.0000 -90250.3912 -90250.3912 0.0000 -1552.3808 -1549.9928 389376.0663 -1552.3808 -1549.9928 LINE MINIMIZER BRACKET: DX 4.09829e-05 4.55366e-06 DU -0.0278374 0.000220458 DUDX -698.865 60.7039 145.148 PRESSURE: 2078 -1552.44 -22.0203 -16.4269 -22.0203 -1540.78 23.5198 -16.4269 23.5198 -1563.68 GPRESSURE: 2078 -1549.11 -28.1248 -22.814 -28.2035 -1540.73 23.1655 -18.4074 26.7304 -1560.09 ENERGY: 2078 3150.4573 4089.8573 5685.2756 13.6734 -109487.8133 6298.1561 0.0000 0.0000 0.0000 -90250.3936 0.0000 -90250.3936 -90250.3936 0.0000 -1552.3003 -1549.9780 389376.0663 -1552.3003 -1549.9780 LINE MINIMIZER BRACKET: DX 3.68846e-05 4.09829e-06 DU -0.0302393 0.00240188 DUDX -698.865 -15.2031 60.7039 LINE MINIMIZER REDUCING GRADIENT FROM 16280.6 TO 16.2806 PRESSURE: 2079 -1563.71 -25.4244 -11.8531 -25.4244 -1547.25 26.6555 -11.8531 26.6555 -1567.96 GPRESSURE: 2079 -1552.1 -28.3837 -17.3857 -29.2065 -1537.34 24.632 -13.05 26.794 -1557.93 ENERGY: 2079 3153.4977 4093.2266 5685.0010 13.6168 -109503.5316 6300.1547 0.0000 0.0000 0.0000 -90258.0348 0.0000 -90258.0348 -90258.0348 0.0000 -1559.6414 -1549.1241 389376.0663 -1559.6414 -1549.1241 PRESSURE: 2080 -1579.06 -28.9647 -7.13987 -28.9647 -1557.76 29.6654 -7.13987 29.6654 -1575.76 GPRESSURE: 2080 -1555.39 -28.7542 -11.8217 -30.3455 -1534.09 25.9897 -7.56907 26.76 -1555.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2080 3161.3539 4097.8762 5684.7634 13.5711 -109519.2937 6302.5605 0.0000 0.0000 0.0000 -90259.1685 0.0000 -90259.1685 -90259.1685 0.0000 -1570.8578 -1548.4361 389376.0663 -1570.8578 -1548.4361 PRESSURE: 2081 -1622.25 -35.9904 2.49355 -35.9904 -1591.35 35.3971 2.49355 35.3971 -1602.65 GPRESSURE: 2081 -1563.22 -29.4131 -0.514537 -32.5811 -1528.35 28.5388 3.5412 26.486 -1552.56 ENERGY: 2081 3191.5718 4111.0127 5684.3986 13.5119 -109551.4989 6308.6623 0.0000 0.0000 0.0000 -90242.3416 0.0000 -90242.3416 -90242.3416 0.0000 -1605.4163 -1548.0439 389376.0663 -1605.4163 -1548.0439 LINE MINIMIZER BRACKET: DX 0.000657248 0.0013145 DU -1.13369 16.8269 DUDX -6637.73 3041.23 22568.4 PRESSURE: 2082 -1573.74 -27.8445 -8.62094 -27.8445 -1553.88 28.7386 -8.62094 28.7386 -1572.84 GPRESSURE: 2082 -1554.32 -28.646 -13.5711 -29.9883 -1535.02 25.5863 -9.29051 26.799 -1556.45 ENERGY: 2082 3158.3237 4096.2538 5684.8352 13.5845 -109514.2197 6301.7477 0.0000 0.0000 0.0000 -90259.4748 0.0000 -90259.4748 -90259.4748 0.0000 -1566.8188 -1548.5991 389376.0663 -1566.8188 -1548.5991 LINE MINIMIZER BRACKET: DX 0.000447556 0.000209692 DU -1.43997 0.306284 DUDX -6637.73 -51.5033 3041.23 PRESSURE: 2083 -1574.24 -27.9524 -8.47117 -27.9524 -1554.25 28.8457 -8.47117 28.8457 -1573.1 GPRESSURE: 2083 -1554.42 -28.6529 -13.3951 -30.0197 -1534.93 25.641 -9.11723 26.8109 -1556.37 ENERGY: 2083 3158.6046 4096.4102 5684.8278 13.5832 -109514.7168 6301.8271 0.0000 0.0000 0.0000 -90259.4639 0.0000 -90259.4639 -90259.4639 0.0000 -1567.1949 -1548.5722 389376.0663 -1567.1949 -1548.5722 LINE MINIMIZER BRACKET: DX 0.000447556 2.09692e-05 DU -1.43997 0.0108561 DUDX -6637.73 -51.5033 257.605 PRESSURE: 2084 -1573.79 -27.8534 -8.6049 -27.8534 -1553.92 28.7505 -8.6049 28.7505 -1572.87 GPRESSURE: 2084 -1554.33 -28.6448 -13.5526 -29.9899 -1535.01 25.5929 -9.27229 26.8012 -1556.45 ENERGY: 2084 3158.3515 4096.2694 5684.8344 13.5844 -109514.2709 6301.7557 0.0000 0.0000 0.0000 -90259.4755 0.0000 -90259.4755 -90259.4755 0.0000 -1566.8578 -1548.5982 389376.0663 -1566.8578 -1548.5982 LINE MINIMIZER BRACKET: DX 2.09692e-06 1.88723e-05 DU -0.000741407 0.0115975 DUDX -51.5033 -20.6467 257.605 PRESSURE: 2085 -1573.83 -27.8676 -8.59331 -27.8676 -1553.95 28.7586 -8.59331 28.7586 -1572.89 GPRESSURE: 2085 -1554.35 -28.6501 -13.5389 -29.9972 -1535.01 25.5964 -9.25844 26.8007 -1556.44 ENERGY: 2085 3158.3767 4096.2834 5684.8338 13.5843 -109514.3160 6301.7628 0.0000 0.0000 0.0000 -90259.4751 0.0000 -90259.4751 -90259.4751 0.0000 -1566.8918 -1548.5960 389376.0663 -1566.8918 -1548.5960 LINE MINIMIZER BRACKET: DX 2.09692e-06 1.88723e-06 DU -0.000741407 0.000447613 DUDX -51.5033 -20.6467 7.18244 LINE MINIMIZER REDUCING GRADIENT FROM 15538.9 TO 15.5389 PRESSURE: 2086 -1561.28 -27.1452 -12.735 -27.1452 -1545.12 25.3545 -12.735 25.3545 -1571.31 GPRESSURE: 2086 -1554.27 -27.6449 -15.6058 -29.6359 -1536.5 23.6227 -12.7698 24.3751 -1565.2 ENERGY: 2086 3153.2082 4096.3306 5684.5644 13.5081 -109517.8698 6303.2827 0.0000 0.0000 0.0000 -90266.9757 0.0000 -90266.9757 -90266.9757 0.0000 -1559.2355 -1551.9929 389376.0663 -1559.2355 -1551.9929 PRESSURE: 2087 -1552.78 -26.5866 -16.7752 -26.5866 -1540.12 21.8718 -16.7752 21.8718 -1573.23 GPRESSURE: 2087 -1554.8 -26.761 -17.5828 -29.4015 -1538.19 21.5726 -16.1916 21.8711 -1574.25 ENERGY: 2087 3151.9402 4097.7122 5684.3359 13.4565 -109521.6853 6305.1932 0.0000 0.0000 0.0000 -90269.0473 0.0000 -90269.0473 -90269.0473 0.0000 -1555.3756 -1555.7444 389376.0663 -1555.3756 -1555.7444 PRESSURE: 2088 -1547.26 -25.7137 -24.84 -25.7137 -1541.6 14.9174 -24.84 14.9174 -1586.99 GPRESSURE: 2088 -1556.96 -25.153 -21.536 -29.1002 -1542.09 17.498 -23.0364 16.8915 -1592.61 ENERGY: 2088 3161.1249 4104.4579 5684.0010 13.4270 -109529.7157 6310.2442 0.0000 0.0000 0.0000 -90256.4607 0.0000 -90256.4607 -90256.4607 0.0000 -1558.6171 -1563.8876 389376.0663 -1558.6171 -1563.8876 LINE MINIMIZER BRACKET: DX 0.000660778 0.00132156 DU -2.07154 12.5866 DUDX -7224.14 1102.58 17842.6 PRESSURE: 2089 -1553.66 -26.625 -16.2598 -26.625 -1540.55 22.332 -16.2598 22.332 -1572.76 GPRESSURE: 2089 -1554.7 -26.846 -17.3338 -29.4013 -1537.95 21.8467 -15.7556 22.2036 -1573.04 ENERGY: 2089 3151.8844 4097.4571 5684.3633 13.4618 -109521.1673 6304.9221 0.0000 0.0000 0.0000 -90269.0785 0.0000 -90269.0785 -90269.0785 0.0000 -1555.6566 -1555.2299 389376.0663 -1555.6566 -1555.2299 LINE MINIMIZER BRACKET: DX 0.000574813 8.59643e-05 DU -2.10278 0.0312335 DUDX -7224.14 17.955 1102.58 PRESSURE: 2090 -1554.28 -26.691 -15.9034 -26.691 -1540.87 22.6309 -15.9034 22.6309 -1572.5 GPRESSURE: 2090 -1554.64 -26.9398 -17.1563 -29.4384 -1537.8 22.0211 -15.4539 22.4156 -1572.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2090 3151.8840 4097.2991 5684.3820 13.4656 -109520.8290 6304.7446 0.0000 0.0000 0.0000 -90269.0536 0.0000 -90269.0536 -90269.0536 0.0000 -1555.8858 -1554.8959 389376.0663 -1555.8858 -1554.8959 LINE MINIMIZER BRACKET: DX 5.74813e-05 8.59643e-05 DU -0.024879 0.0312335 DUDX -706.899 17.955 1102.58 PRESSURE: 2091 -1553.72 -26.6288 -16.223 -26.6288 -1540.57 22.3678 -16.223 22.3678 -1572.74 GPRESSURE: 2091 -1554.69 -26.852 -17.3149 -29.4029 -1537.93 21.8697 -15.7241 22.2309 -1572.96 ENERGY: 2091 3151.8831 4097.4409 5684.3652 13.4622 -109521.1318 6304.9042 0.0000 0.0000 0.0000 -90269.0763 0.0000 -90269.0763 -90269.0763 0.0000 -1555.6767 -1555.1947 389376.0663 -1555.6767 -1555.1947 LINE MINIMIZER BRACKET: DX 5.74813e-06 8.59643e-05 DU -0.00221084 0.0312335 DUDX -54.5331 17.955 1102.58 PRESSURE: 2092 -1553.67 -26.6254 -16.2552 -26.6254 -1540.55 22.335 -16.2552 22.335 -1572.76 GPRESSURE: 2092 -1554.7 -26.8467 -17.331 -29.4015 -1537.95 21.8484 -15.7516 22.2057 -1573.03 ENERGY: 2092 3151.8843 4097.4555 5684.3635 13.4619 -109521.1647 6304.9203 0.0000 0.0000 0.0000 -90269.0792 0.0000 -90269.0792 -90269.0792 0.0000 -1555.6595 -1555.2273 389376.0663 -1555.6595 -1555.2273 LINE MINIMIZER BRACKET: DX 5.17332e-06 5.74813e-07 DU -0.00290912 0.00069828 DUDX -54.5331 10.7158 17.955 LINE MINIMIZER REDUCING GRADIENT FROM 18427.8 TO 18.4278 PRESSURE: 2093 -1542.5 -29.855 -15.6439 -29.855 -1528.79 24.2165 -15.6439 24.2165 -1563.82 GPRESSURE: 2093 -1553.32 -28.7088 -15.6278 -30.4822 -1533.83 24.8826 -15.2391 26.1314 -1573.22 ENERGY: 2093 3145.6484 4096.4135 5684.1164 13.4831 -109522.3455 6305.9067 0.0000 0.0000 0.0000 -90276.7775 0.0000 -90276.7775 -90276.7775 0.0000 -1545.0371 -1553.4593 389376.0663 -1545.0371 -1553.4593 PRESSURE: 2094 -1536.08 -33.2672 -15.0824 -33.2672 -1521.59 26.1929 -15.0824 26.1929 -1558.83 GPRESSURE: 2094 -1552.66 -30.7234 -13.9912 -31.7265 -1530.08 27.9845 -14.8117 30.1318 -1573.52 ENERGY: 2094 3144.0548 4097.0080 5683.9189 13.5362 -109523.7987 6307.3787 0.0000 0.0000 0.0000 -90277.9021 0.0000 -90277.9021 -90277.9021 0.0000 -1538.8362 -1552.0857 389376.0663 -1538.8362 -1552.0857 PRESSURE: 2095 -1537.01 -40.6522 -13.5127 -40.6522 -1520.49 30.1431 -13.5127 30.1431 -1560.89 GPRESSURE: 2095 -1552.99 -35.2534 -10.2845 -34.7587 -1523.3 34.1178 -13.5827 38.0814 -1574.57 ENERGY: 2095 3154.8506 4103.1561 5683.6733 13.7339 -109527.3484 6311.8597 0.0000 0.0000 0.0000 -90260.0748 0.0000 -90260.0748 -90260.0748 0.0000 -1539.4631 -1550.2871 389376.0663 -1539.4631 -1550.2871 LINE MINIMIZER BRACKET: DX 0.000599488 0.00119898 DU -1.12459 17.8273 DUDX -7418.55 3649.78 26048.1 PRESSURE: 2096 -1537.71 -32.113 -15.2628 -32.113 -1523.43 25.5476 -15.2628 25.5476 -1560.07 GPRESSURE: 2096 -1552.84 -30.0323 -14.527 -31.2923 -1531.24 26.9714 -14.9417 28.8178 -1573.44 ENERGY: 2096 3144.0672 4096.6299 5683.9786 13.5152 -109523.2945 6306.8377 0.0000 0.0000 0.0000 -90278.2659 0.0000 -90278.2659 -90278.2659 0.0000 -1540.4017 -1552.5048 389376.0663 -1540.4017 -1552.5048 LINE MINIMIZER BRACKET: DX 0.000401504 0.000197984 DU -1.48837 0.363782 DUDX -7418.55 -13.2952 3649.78 LINE MINIMIZER REDUCING GRADIENT FROM 15286.1 TO 15.2861 PRESSURE: 2097 -1550.7 -26.4349 -15.6805 -26.4349 -1531.66 27.7105 -15.6805 27.7105 -1570.99 GPRESSURE: 2097 -1557.4 -27.5652 -14.3826 -27.5005 -1531.11 27.9546 -14.9287 31.2373 -1575.14 ENERGY: 2097 3146.3708 4095.5882 5683.7929 13.5349 -109533.0922 6308.3563 0.0000 0.0000 0.0000 -90285.4489 0.0000 -90285.4489 -90285.4489 0.0000 -1551.1141 -1554.5530 389376.0663 -1551.1141 -1554.5530 PRESSURE: 2098 -1567.48 -20.869 -15.9881 -20.869 -1543.65 29.9205 -15.9881 29.9205 -1585.27 GPRESSURE: 2098 -1562.42 -25.2268 -14.1176 -23.8519 -1531.2 28.9861 -14.793 33.7248 -1576.98 ENERGY: 2098 3152.6391 4095.8254 5683.6432 13.5710 -109543.0686 6310.2756 0.0000 0.0000 0.0000 -90287.1142 0.0000 -90287.1142 -90287.1142 0.0000 -1565.4661 -1556.8671 389376.0663 -1565.4661 -1556.8671 PRESSURE: 2099 -1612.69 -9.9302 -16.4406 -9.9302 -1578.89 34.2864 -16.4406 34.2864 -1624.28 GPRESSURE: 2099 -1573.99 -20.8051 -13.3769 -16.8361 -1531.95 31.0329 -14.3499 38.7057 -1581.38 ENERGY: 2099 3177.1595 4100.1097 5683.4520 13.6936 -109563.8091 6315.3856 0.0000 0.0000 0.0000 -90274.0086 0.0000 -90274.0086 -90274.0086 0.0000 -1605.2867 -1562.4397 389376.0663 -1605.2867 -1562.4397 LINE MINIMIZER BRACKET: DX 0.000652857 0.00130571 DU -1.6653 13.1056 DUDX -6868.3 1587.81 18674.6 PRESSURE: 2100 -1563.96 -21.9392 -15.8894 -21.9392 -1541.01 29.5328 -15.8894 29.5328 -1582.24 GPRESSURE: 2100 -1561.41 -25.6787 -14.129 -24.5511 -1531.12 28.8189 -14.7791 33.2809 -1576.6 TIMING: 2100 CPU: 345.455, 0.161686/step Wall: 345.455, 0.161686/step, 0.0853345 hours remaining, 2581.621094 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: 2100 3151.1285 4095.6811 5683.6691 13.5628 -109541.1124 6309.8756 0.0000 0.0000 0.0000 -90287.1952 0.0000 -90287.1952 -90287.1952 0.0000 -1562.4031 -1556.3750 389376.0663 -1562.4031 -1556.3750 LINE MINIMIZER BRACKET: DX 0.00052762 0.000125237 DU -1.74631 0.0810128 DUDX -6868.3 -38.0635 1587.81 PRESSURE: 2101 -1564.3 -21.8201 -15.9006 -21.8201 -1541.26 29.5743 -15.9006 29.5743 -1582.54 GPRESSURE: 2101 -1561.5 -25.6213 -14.1294 -24.4689 -1531.12 28.8385 -14.7821 33.328 -1576.63 ENERGY: 2101 3151.2729 4095.6934 5683.6665 13.5636 -109541.3027 6309.9149 0.0000 0.0000 0.0000 -90287.1913 0.0000 -90287.1913 -90287.1913 0.0000 -1562.6985 -1556.4191 389376.0663 -1562.6985 -1556.4191 LINE MINIMIZER BRACKET: DX 0.00052762 1.25237e-05 DU -1.74631 0.00390483 DUDX -6868.3 -38.0635 124.344 PRESSURE: 2102 -1563.99 -21.9301 -15.8876 -21.9301 -1541.03 29.5357 -15.8876 29.5357 -1582.27 GPRESSURE: 2102 -1561.42 -25.6752 -14.1262 -24.5456 -1531.11 28.8198 -14.7766 33.284 -1576.59 ENERGY: 2102 3151.1429 4095.6823 5683.6689 13.5629 -109541.1290 6309.8795 0.0000 0.0000 0.0000 -90287.1925 0.0000 -90287.1925 -90287.1925 0.0000 -1562.4301 -1556.3770 389376.0663 -1562.4301 -1556.3770 LINE MINIMIZER BRACKET: DX 0.00052762 1.25237e-06 DU -1.74631 0.00275758 DUDX -6868.3 -38.0635 -21.866 PRESSURE: 2103 -1563.96 -21.9392 -15.8894 -21.9392 -1541.01 29.5328 -15.8894 29.5328 -1582.24 GPRESSURE: 2103 -1561.41 -25.6787 -14.129 -24.5511 -1531.12 28.8189 -14.7791 33.2809 -1576.6 ENERGY: 2103 3151.1285 4095.6811 5683.6691 13.5628 -109541.1124 6309.8756 0.0000 0.0000 0.0000 -90287.1952 0.0000 -90287.1952 -90287.1952 0.0000 -1562.4031 -1556.3750 389376.0663 -1562.4031 -1556.3750 LINE MINIMIZER REDUCING GRADIENT FROM 16034.9 TO 16.0349 PRESSURE: 2104 -1574.13 -23.3315 -13.0876 -23.3315 -1554.07 30.5467 -13.0876 30.5467 -1600.8 GPRESSURE: 2104 -1559.16 -27.3258 -10.7873 -26.42 -1530.08 29.3436 -12.2194 34.4558 -1584.84 ENERGY: 2104 3155.1863 4093.5194 5683.4545 13.5300 -109552.0648 6311.7698 0.0000 0.0000 0.0000 -90294.6049 0.0000 -90294.6049 -90294.6049 0.0000 -1576.3371 -1558.0294 389376.0663 -1576.3371 -1558.0294 PRESSURE: 2105 -1587.98 -24.6709 -10.1641 -24.6709 -1570.86 31.759 -10.1641 31.759 -1622.93 GPRESSURE: 2105 -1557.12 -28.9602 -7.33582 -28.2767 -1529.04 30.0752 -9.56332 35.8508 -1593.32 ENERGY: 2105 3163.3241 4092.5601 5683.2734 13.5195 -109563.0863 6314.0969 0.0000 0.0000 0.0000 -90296.3123 0.0000 -90296.3123 -90296.3123 0.0000 -1593.9212 -1559.8289 389376.0663 -1593.9212 -1559.8289 PRESSURE: 2106 -1627.35 -27.242 -4.02287 -27.242 -1616.22 34.3402 -4.02287 34.3402 -1677.77 GPRESSURE: 2106 -1554.42 -32.2507 -0.158636 -32.0145 -1527.59 31.7582 -3.9905 38.9136 -1610.82 ENERGY: 2106 3191.8611 4094.2683 5683.0132 13.5662 -109585.8208 6320.1372 0.0000 0.0000 0.0000 -90282.9748 0.0000 -90282.9748 -90282.9748 0.0000 -1640.4457 -1564.2758 389376.0663 -1640.4457 -1564.2758 LINE MINIMIZER BRACKET: DX 0.000627685 0.00125537 DU -1.70745 13.3375 DUDX -7172.65 1725.5 19698.5 PRESSURE: 2107 -1585.04 -24.4155 -10.7616 -24.4155 -1567.27 31.5095 -10.7616 31.5095 -1618.37 GPRESSURE: 2107 -1557.54 -28.6415 -8.03757 -27.9178 -1529.2 29.92 -10.1101 35.5636 -1591.68 ENERGY: 2107 3161.4257 4092.6520 5683.3059 13.5198 -109560.9410 6313.6105 0.0000 0.0000 0.0000 -90296.4271 0.0000 -90296.4271 -90296.4271 0.0000 -1590.2232 -1559.4707 389376.0663 -1590.2232 -1559.4707 LINE MINIMIZER BRACKET: DX 0.000505875 0.00012181 DU -1.82223 0.114777 DUDX -7172.65 -4.99051 1725.5 LINE MINIMIZER REDUCING GRADIENT FROM 15481.2 TO 15.4812 PRESSURE: 2108 -1577.59 -21.017 -12.6302 -21.017 -1553.34 30.3207 -12.6302 30.3207 -1599.74 GPRESSURE: 2108 -1556.56 -23.207 -11.6431 -23.5117 -1523.82 28.7431 -13.9407 35.3329 -1583.16 ENERGY: 2108 3157.8751 4089.1979 5683.0282 13.4444 -109561.6889 6314.4804 0.0000 0.0000 0.0000 -90303.6630 0.0000 -90303.6630 -90303.6630 0.0000 -1576.8921 -1554.5131 389376.0663 -1576.8921 -1554.5131 PRESSURE: 2109 -1574.12 -17.5898 -14.5165 -17.5898 -1542.89 29.0712 -14.5165 29.0712 -1584.57 GPRESSURE: 2109 -1556.13 -17.77 -15.2925 -19.1039 -1518.4 27.5072 -17.8069 35.0531 -1574.83 ENERGY: 2109 3158.1330 4086.7692 5682.7870 13.3957 -109562.6117 6315.7739 0.0000 0.0000 0.0000 -90305.7530 0.0000 -90305.7530 -90305.7530 0.0000 -1567.1936 -1549.7888 389376.0663 -1567.1936 -1549.7888 PRESSURE: 2110 -1578.47 -10.6644 -17.9204 -10.6644 -1532.67 27.0206 -17.9204 27.0206 -1564.33 GPRESSURE: 2110 -1556.33 -6.87018 -22.2804 -10.29 -1507.72 25.5132 -25.2157 34.9949 -1558.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110 3170.1105 4084.9873 5682.4141 13.3784 -109564.8621 6319.7328 0.0000 0.0000 0.0000 -90294.2388 0.0000 -90294.2388 -90294.2388 0.0000 -1558.4896 -1540.8304 389376.0663 -1558.4896 -1540.8304 LINE MINIMIZER BRACKET: DX 0.000631192 0.00126238 DU -2.09002 11.5142 DUDX -7362.17 793.317 17287.3 PRESSURE: 2111 -1574.31 -17.9285 -14.3405 -17.9285 -1543.79 29.179 -14.3405 29.179 -1585.92 GPRESSURE: 2111 -1556.17 -18.3108 -14.9402 -19.5418 -1518.95 27.6127 -17.4311 35.0643 -1575.65 ENERGY: 2111 3157.9356 4086.9659 5682.8094 13.3993 -109562.5166 6315.6248 0.0000 0.0000 0.0000 -90305.7815 0.0000 -90305.7815 -90305.7815 0.0000 -1568.0057 -1550.2566 389376.0663 -1568.0057 -1550.2566 LINE MINIMIZER BRACKET: DX 0.000568073 6.31192e-05 DU -2.11845 0.028429 DUDX -7362.17 -24.0631 793.317 PRESSURE: 2112 -1574.29 -17.8943 -14.3581 -17.8943 -1543.7 29.1704 -14.3581 29.1704 -1585.79 GPRESSURE: 2112 -1556.17 -18.2564 -14.9756 -19.4975 -1518.9 27.6042 -17.4691 35.0659 -1575.57 ENERGY: 2112 3157.9537 4086.9458 5682.8072 13.3990 -109562.5315 6315.6395 0.0000 0.0000 0.0000 -90305.7864 0.0000 -90305.7864 -90305.7864 0.0000 -1567.9282 -1550.2152 389376.0663 -1567.9282 -1550.2152 LINE MINIMIZER BRACKET: DX 6.31192e-06 5.68073e-05 DU -0.00493561 0.0333646 DUDX -24.0631 57.695 793.317 PRESSURE: 2113 -1574.29 -17.8981 -14.3562 -17.8981 -1543.71 29.1709 -14.3562 29.1709 -1585.81 GPRESSURE: 2113 -1556.17 -18.2622 -14.9718 -19.5024 -1518.91 27.6045 -17.4651 35.0654 -1575.58 ENERGY: 2113 3157.9518 4086.9478 5682.8074 13.3990 -109562.5300 6315.6380 0.0000 0.0000 0.0000 -90305.7859 0.0000 -90305.7859 -90305.7859 0.0000 -1567.9360 -1550.2193 389376.0663 -1567.9360 -1550.2193 LINE MINIMIZER BRACKET: DX 6.31192e-07 5.68073e-05 DU -0.000464504 0.0333646 DUDX 49.5153 57.695 793.317 PRESSURE: 2114 -1574.29 -17.8943 -14.3581 -17.8943 -1543.7 29.1704 -14.3581 29.1704 -1585.79 GPRESSURE: 2114 -1556.17 -18.2564 -14.9756 -19.4975 -1518.9 27.6042 -17.4691 35.0659 -1575.57 ENERGY: 2114 3157.9537 4086.9458 5682.8072 13.3990 -109562.5315 6315.6395 0.0000 0.0000 0.0000 -90305.7864 0.0000 -90305.7864 -90305.7864 0.0000 -1567.9282 -1550.2152 389376.0663 -1567.9282 -1550.2152 LINE MINIMIZER REDUCING GRADIENT FROM 15557.5 TO 15.5575 PRESSURE: 2115 -1563.97 -19.5773 -12.5356 -19.5773 -1524.76 32.2516 -12.5356 32.2516 -1580.44 GPRESSURE: 2115 -1554.27 -19.6613 -13.6026 -20.1197 -1514.08 31.159 -16.7388 38.8943 -1576.38 ENERGY: 2115 3153.5434 4084.6547 5682.5711 13.3701 -109563.7285 6316.9192 0.0000 0.0000 0.0000 -90312.6701 0.0000 -90312.6701 -90312.6701 0.0000 -1556.3900 -1548.2420 389376.0663 -1556.3900 -1548.2420 PRESSURE: 2116 -1557.59 -21.3559 -10.6198 -21.3559 -1509.43 35.2827 -10.6198 35.2827 -1578.53 GPRESSURE: 2116 -1553 -21.1847 -12.1665 -20.8741 -1509.38 34.6903 -15.9529 42.7022 -1577.31 ENERGY: 2116 3153.2910 4083.3343 5682.3715 13.3637 -109565.1225 6318.6523 0.0000 0.0000 0.0000 -90314.1098 0.0000 -90314.1098 -90314.1098 0.0000 -1548.5177 -1546.5627 389376.0663 -1548.5177 -1546.5627 PRESSURE: 2117 -1556.6 -24.7009 -6.30677 -24.7009 -1489.45 41.4393 -6.30677 41.4393 -1585.63 GPRESSURE: 2117 -1552.31 -24.0784 -8.87744 -22.2458 -1500.24 41.9408 -13.9604 50.551 -1580.1 ENERGY: 2117 3165.3129 4083.6066 5682.0822 13.4188 -109568.7277 6323.6015 0.0000 0.0000 0.0000 -90300.7056 0.0000 -90300.7056 -90300.7056 0.0000 -1543.8951 -1544.2139 389376.0663 -1543.8951 -1544.2139 LINE MINIMIZER BRACKET: DX 0.000620689 0.00124138 DU -1.43965 13.4041 DUDX -6815.21 1977.77 19801.1 PRESSURE: 2118 -1558.73 -20.9351 -11.0852 -20.9351 -1512.64 34.5792 -11.0852 34.5792 -1578.71 GPRESSURE: 2118 -1553.26 -20.8231 -12.5192 -20.6846 -1510.45 33.8668 -16.1547 41.8175 -1577.12 ENERGY: 2118 3152.9803 4083.5522 5682.4142 13.3632 -109564.8054 6318.2118 0.0000 0.0000 0.0000 -90314.2838 0.0000 -90314.2838 -90314.2838 0.0000 -1550.0267 -1546.9458 389376.0663 -1550.0267 -1546.9458 LINE MINIMIZER BRACKET: DX 0.000477854 0.000142835 DU -1.61364 0.173992 DUDX -6815.21 -50.6209 1977.77 PRESSURE: 2119 -1558.63 -20.9807 -11.0407 -20.9807 -1512.32 34.65 -11.0407 34.65 -1578.68 GPRESSURE: 2119 -1553.25 -20.8623 -12.486 -20.7066 -1510.36 33.95 -16.1361 41.9067 -1577.14 ENERGY: 2119 3153.0014 4083.5281 5682.4098 13.3632 -109564.8452 6318.2547 0.0000 0.0000 0.0000 -90314.2879 0.0000 -90314.2879 -90314.2879 0.0000 -1549.8756 -1546.9150 389376.0663 -1549.8756 -1546.9150 LINE MINIMIZER BRACKET: DX 1.42835e-05 0.000128551 DU -0.00417596 0.178168 DUDX -50.6209 152.129 1977.77 PRESSURE: 2120 -1558.64 -20.9666 -11.0472 -20.9666 -1512.38 34.6353 -11.0472 34.6353 -1578.69 GPRESSURE: 2120 -1553.25 -20.8497 -12.4905 -20.6962 -1510.37 33.933 -16.1385 41.8885 -1577.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2120 3152.9977 4083.5322 5682.4105 13.3632 -109564.8386 6318.2474 0.0000 0.0000 0.0000 -90314.2876 0.0000 -90314.2876 -90314.2876 0.0000 -1549.9015 -1546.9203 389376.0663 -1549.9015 -1546.9203 LINE MINIMIZER BRACKET: DX 2.44429e-06 0.000128551 DU -0.000300435 0.178168 DUDX 117.424 152.129 1977.77 PRESSURE: 2121 -1558.63 -20.9807 -11.0407 -20.9807 -1512.32 34.65 -11.0407 34.65 -1578.68 GPRESSURE: 2121 -1553.25 -20.8623 -12.486 -20.7066 -1510.36 33.95 -16.1361 41.9067 -1577.14 ENERGY: 2121 3153.0014 4083.5281 5682.4098 13.3632 -109564.8452 6318.2547 0.0000 0.0000 0.0000 -90314.2880 0.0000 -90314.2880 -90314.2880 0.0000 -1549.8756 -1546.9150 389376.0663 -1549.8756 -1546.9150 LINE MINIMIZER REDUCING GRADIENT FROM 17214.3 TO 17.2143 PRESSURE: 2122 -1562.56 -18.9753 -14.3111 -18.9753 -1512.75 37.4408 -14.3111 37.4408 -1576.69 GPRESSURE: 2122 -1553.59 -20.3726 -13.102 -19.9238 -1510.75 34.6843 -17.9766 42.7918 -1570.95 ENERGY: 2122 3153.6453 4083.7296 5682.1235 13.3064 -109574.4332 6320.0420 0.0000 0.0000 0.0000 -90321.5863 0.0000 -90321.5863 -90321.5863 0.0000 -1550.6660 -1545.0985 389376.0663 -1550.6660 -1545.0985 PRESSURE: 2123 -1570.79 -16.8552 -17.4194 -16.8552 -1517.14 40.352 -17.4194 40.352 -1578.44 GPRESSURE: 2123 -1554.47 -19.8274 -13.5395 -19.0957 -1511.12 35.5858 -19.6327 43.8505 -1564.85 ENERGY: 2123 3158.3836 4085.0250 5681.8754 13.2627 -109584.2236 6322.3465 0.0000 0.0000 0.0000 -90323.3304 0.0000 -90323.3304 -90323.3304 0.0000 -1555.4572 -1543.4792 389376.0663 -1555.4572 -1543.4792 PRESSURE: 2124 -1599.7 -12.585 -23.2334 -12.585 -1537.8 46.433 -23.2334 46.433 -1593.11 GPRESSURE: 2124 -1557.48 -18.8401 -13.9438 -17.5653 -1511.65 37.7816 -22.4614 46.4091 -1552.73 ENERGY: 2124 3180.2401 4090.9016 5681.4935 13.2141 -109604.3652 6328.6717 0.0000 0.0000 0.0000 -90309.8441 0.0000 -90309.8441 -90309.8441 0.0000 -1576.8685 -1540.6225 389376.0663 -1576.8685 -1540.6225 LINE MINIMIZER BRACKET: DX 0.000582551 0.0011651 DU -1.74413 13.4863 DUDX -7751.9 1796.12 21275.5 PRESSURE: 2125 -1568.91 -17.2425 -16.844 -17.2425 -1515.98 39.8121 -16.844 39.8121 -1577.89 GPRESSURE: 2125 -1554.26 -19.9122 -13.4682 -19.2325 -1511.01 35.4198 -19.3308 43.655 -1566.06 ENERGY: 2125 3157.1826 4084.6988 5681.9190 13.2699 -109582.3775 6321.8734 0.0000 0.0000 0.0000 -90323.4339 0.0000 -90323.4339 -90323.4339 0.0000 -1554.2605 -1543.7757 389376.0663 -1554.2605 -1543.7757 LINE MINIMIZER BRACKET: DX 0.000473332 0.000109219 DU -1.84765 0.103521 DUDX -7751.9 -1.90922 1796.12 LINE MINIMIZER REDUCING GRADIENT FROM 14391.3 TO 14.3913 PRESSURE: 2126 -1578.72 -16.1639 -15.16 -16.1639 -1520.76 43.6502 -15.16 43.6502 -1581.5 GPRESSURE: 2126 -1559.61 -19.8869 -12.1021 -19.2912 -1511.34 37.4717 -17.7892 45.6946 -1566.47 ENERGY: 2126 3159.2731 4087.3355 5681.6021 13.2444 -109594.9411 6323.5723 0.0000 0.0000 0.0000 -90329.9138 0.0000 -90329.9138 -90329.9138 0.0000 -1560.3284 -1545.8055 389376.0663 -1560.3284 -1545.8055 PRESSURE: 2127 -1592.2 -15.0227 -13.4492 -15.0227 -1528.84 47.5753 -13.4492 47.5753 -1588.4 GPRESSURE: 2127 -1565.49 -19.8045 -10.7322 -19.3011 -1511.6 39.598 -16.2469 47.8364 -1567.08 ENERGY: 2127 3165.2348 4091.0384 5681.3208 13.2312 -109607.6760 6325.6967 0.0000 0.0000 0.0000 -90331.1541 0.0000 -90331.1541 -90331.1541 0.0000 -1569.8151 -1548.0556 389376.0663 -1569.8151 -1548.0556 PRESSURE: 2128 -1629.73 -12.9516 -9.74102 -12.9516 -1555.39 55.5983 -9.74102 55.5983 -1612.05 GPRESSURE: 2128 -1578.39 -19.8264 -7.76578 -19.5939 -1512.34 44.0792 -12.9147 52.42 -1568.79 ENERGY: 2128 3188.7969 4101.6371 5680.8651 13.2416 -109633.7604 6331.3351 0.0000 0.0000 0.0000 -90317.8846 0.0000 -90317.8846 -90317.8846 0.0000 -1599.0545 -1553.1754 389376.0663 -1599.0545 -1553.1754 LINE MINIMIZER BRACKET: DX 0.000634013 0.00126803 DU -1.24035 13.2695 DUDX -6163.46 2101.91 18809.9 PRESSURE: 2129 -1588.39 -15.321 -13.8597 -15.321 -1526.4 46.5773 -13.8597 46.5773 -1586.3 GPRESSURE: 2129 -1563.94 -19.8284 -11.0515 -19.3012 -1511.5 39.0698 -16.6114 47.2994 -1566.91 ENERGY: 2129 3163.3193 4089.9773 5681.3903 13.2334 -109604.3591 6325.1042 0.0000 0.0000 0.0000 -90331.3346 0.0000 -90331.3346 -90331.3346 0.0000 -1567.0290 -1547.4517 389376.0663 -1567.0290 -1547.4517 LINE MINIMIZER BRACKET: DX 0.000469825 0.000164188 DU -1.42082 0.18047 DUDX -6163.46 -43.0689 2101.91 PRESSURE: 2130 -1588.75 -15.2921 -13.8183 -15.2921 -1526.64 46.6717 -13.8183 46.6717 -1586.49 GPRESSURE: 2130 -1564.09 -19.8268 -11.0189 -19.3013 -1511.51 39.117 -16.5745 47.3478 -1566.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2130 3163.4992 4090.0802 5681.3832 13.2332 -109604.6870 6325.1621 0.0000 0.0000 0.0000 -90331.3291 0.0000 -90331.3291 -90331.3291 0.0000 -1567.2940 -1547.5076 389376.0663 -1567.2940 -1547.5076 LINE MINIMIZER BRACKET: DX 0.000469825 1.64188e-05 DU -1.42082 0.005522 DUDX -6163.46 -43.0689 171.268 PRESSURE: 2131 -1588.43 -15.3195 -13.8518 -15.3195 -1526.43 46.5822 -13.8518 46.5822 -1586.32 GPRESSURE: 2131 -1563.96 -19.83 -11.0445 -19.3023 -1511.51 39.0702 -16.604 47.2998 -1566.91 ENERGY: 2131 3163.3372 4089.9875 5681.3895 13.2334 -109604.3960 6325.1100 0.0000 0.0000 0.0000 -90331.3383 0.0000 -90331.3383 -90331.3383 0.0000 -1567.0594 -1547.4614 389376.0663 -1567.0594 -1547.4614 LINE MINIMIZER BRACKET: DX 1.64188e-06 1.4777e-05 DU -0.0036943 0.0092163 DUDX -43.0689 -21.6017 171.268 PRESSURE: 2132 -1588.46 -15.3175 -13.8492 -15.3175 -1526.45 46.5935 -13.8492 46.5935 -1586.34 GPRESSURE: 2132 -1563.97 -19.8306 -11.0427 -19.3029 -1511.51 39.0775 -16.6019 47.3071 -1566.91 ENERGY: 2132 3163.3533 4089.9968 5681.3889 13.2334 -109604.4259 6325.1152 0.0000 0.0000 0.0000 -90331.3383 0.0000 -90331.3383 -90331.3383 0.0000 -1567.0836 -1547.4668 389376.0663 -1567.0836 -1547.4668 LINE MINIMIZER BRACKET: DX 1.64188e-06 1.4777e-06 DU -0.0036943 7.24445e-06 DUDX -43.0689 -21.6017 -2.3167 PRESSURE: 2133 -1588.43 -15.3195 -13.8518 -15.3195 -1526.43 46.5822 -13.8518 46.5822 -1586.32 GPRESSURE: 2133 -1563.96 -19.83 -11.0445 -19.3023 -1511.51 39.0702 -16.604 47.2998 -1566.91 ENERGY: 2133 3163.3372 4089.9875 5681.3895 13.2334 -109604.3960 6325.1100 0.0000 0.0000 0.0000 -90331.3383 0.0000 -90331.3383 -90331.3383 0.0000 -1567.0594 -1547.4614 389376.0663 -1567.0594 -1547.4614 LINE MINIMIZER REDUCING GRADIENT FROM 14529.4 TO 14.5294 PRESSURE: 2134 -1578.26 -14.5503 -9.49498 -14.5503 -1518.71 46.1144 -9.49498 46.1144 -1588.65 GPRESSURE: 2134 -1559.54 -17.5787 -7.46278 -15.6799 -1507.14 40.3192 -12.0812 47.9232 -1573.95 ENERGY: 2134 3159.2978 4092.2476 5681.0010 13.2804 -109609.5649 6325.9793 0.0000 0.0000 0.0000 -90337.7587 0.0000 -90337.7587 -90337.7587 0.0000 -1561.8767 -1546.8769 389376.0663 -1561.8767 -1546.8769 PRESSURE: 2135 -1571.8 -13.7286 -4.93959 -13.7286 -1514.37 45.7161 -4.93959 45.7161 -1594.25 GPRESSURE: 2135 -1555.64 -15.3211 -3.69835 -12.0783 -1502.83 41.6337 -7.37032 48.6255 -1581.15 ENERGY: 2135 3159.1050 4095.6183 5680.6475 13.3542 -109614.8873 6327.2579 0.0000 0.0000 0.0000 -90338.9045 0.0000 -90338.9045 -90338.9045 0.0000 -1560.1377 -1546.5412 389376.0663 -1560.1377 -1546.5412 PRESSURE: 2136 -1569.66 -12.2857 4.60523 -12.2857 -1515.76 45.1945 4.60523 45.1945 -1615.24 GPRESSURE: 2136 -1549.08 -11.0668 4.24466 -5.16561 -1494.38 44.5486 2.47294 50.3632 -1596.06 ENERGY: 2136 3170.2877 4105.7040 5680.0461 13.5822 -109625.9554 6331.1262 0.0000 0.0000 0.0000 -90325.2093 0.0000 -90325.2093 -90325.2093 0.0000 -1566.8885 -1546.5053 389376.0663 -1566.8885 -1546.5053 LINE MINIMIZER BRACKET: DX 0.000621539 0.00124308 DU -1.14578 13.6952 DUDX -6098.88 2365.96 19473.5 PRESSURE: 2137 -1573.2 -13.9342 -6.24236 -13.9342 -1515.21 45.8657 -6.24236 45.8657 -1592.29 GPRESSURE: 2137 -1556.65 -15.9276 -4.78071 -13.0596 -1504 41.3016 -8.71482 48.4631 -1579.05 ENERGY: 2137 3158.7704 4094.5586 5680.7433 13.3308 -109613.3309 6326.8561 0.0000 0.0000 0.0000 -90339.0717 0.0000 -90339.0717 -90339.0717 0.0000 -1560.2347 -1546.5656 389376.0663 -1560.2347 -1546.5656 LINE MINIMIZER BRACKET: DX 0.000446867 0.000174672 DU -1.31304 0.167263 DUDX -6098.88 -17.274 2365.96 PRESSURE: 2138 -1573.05 -13.9173 -6.10792 -13.9173 -1515.12 45.854 -6.10792 45.854 -1592.46 GPRESSURE: 2138 -1556.54 -15.8704 -4.66902 -12.9657 -1503.88 41.3383 -8.57606 48.4832 -1579.25 ENERGY: 2138 3158.7902 4094.6607 5680.7336 13.3330 -109613.4800 6326.8947 0.0000 0.0000 0.0000 -90339.0678 0.0000 -90339.0678 -90339.0678 0.0000 -1560.2068 -1546.5561 389376.0663 -1560.2068 -1546.5561 LINE MINIMIZER BRACKET: DX 0.000446867 1.74672e-05 DU -1.31304 0.00397535 DUDX -6098.88 -17.274 220.946 PRESSURE: 2139 -1573.19 -13.9353 -6.23106 -13.9353 -1515.2 45.8664 -6.23106 45.8664 -1592.31 GPRESSURE: 2139 -1556.64 -15.9247 -4.77147 -13.0528 -1503.99 41.3075 -8.7032 48.4669 -1579.07 ENERGY: 2139 3158.7723 4094.5688 5680.7423 13.3310 -109613.3460 6326.8599 0.0000 0.0000 0.0000 -90339.0717 0.0000 -90339.0717 -90339.0717 0.0000 -1560.2319 -1546.5647 389376.0663 -1560.2319 -1546.5647 LINE MINIMIZER BRACKET: DX 0.000446867 1.74672e-06 DU -1.31304 7.41368e-05 DUDX -6098.88 -17.274 6.59219 LINE MINIMIZER REDUCING GRADIENT FROM 14906.9 TO 14.9069 PRESSURE: 2140 -1569.09 -18.6039 -8.29289 -18.6039 -1507.85 43.7688 -8.29289 43.7688 -1574.97 GPRESSURE: 2140 -1563.52 -22.0732 -4.65127 -18.0588 -1507.4 41.2726 -8.2558 47.1717 -1574.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2140 3152.6877 4095.6579 5680.4414 13.3492 -109615.7975 6327.7505 0.0000 0.0000 0.0000 -90345.9108 0.0000 -90345.9108 -90345.9108 0.0000 -1550.6366 -1548.3814 389376.0663 -1550.6366 -1548.3814 PRESSURE: 2141 -1568.48 -23.1719 -10.3736 -23.1719 -1504.12 41.6507 -10.3736 41.6507 -1560.84 GPRESSURE: 2141 -1570.62 -28.1737 -4.53953 -23.013 -1510.95 41.23 -7.80497 45.8653 -1569.39 ENERGY: 2141 3149.7901 4097.6374 5680.1765 13.3923 -109618.3677 6329.0408 0.0000 0.0000 0.0000 -90348.3306 0.0000 -90348.3306 -90348.3306 0.0000 -1544.4790 -1550.3181 389376.0663 -1544.4790 -1550.3181 PRESSURE: 2142 -1577.91 -32.6227 -14.663 -32.6227 -1507.26 37.6824 -14.663 37.6824 -1542.76 GPRESSURE: 2142 -1585.65 -40.7605 -4.37235 -33.3638 -1518.21 41.4677 -6.96332 43.6287 -1560.21 ENERGY: 2142 3153.6347 4104.2625 5679.7547 13.5537 -109624.0741 6332.8848 0.0000 0.0000 0.0000 -90339.9836 0.0000 -90339.9836 -90339.9836 0.0000 -1542.6397 -1554.6893 389376.0663 -1542.6397 -1554.6893 LINE MINIMIZER BRACKET: DX 0.000606383 0.00121277 DU -2.41985 8.347 DUDX -7745.04 -538.664 14072.2 PRESSURE: 2143 -1568.8 -24.0995 -10.8008 -24.0995 -1503.83 41.2198 -10.8008 41.2198 -1558.42 GPRESSURE: 2143 -1572.1 -29.4083 -4.5235 -24.0238 -1511.7 41.2141 -7.7264 45.6003 -1568.44 ENERGY: 2143 3149.5944 4098.1400 5680.1278 13.4039 -109618.9218 6329.3482 0.0000 0.0000 0.0000 -90348.3075 0.0000 -90348.3075 -90348.3075 0.0000 -1543.6847 -1550.7435 389376.0663 -1543.6847 -1550.7435 LINE MINIMIZER BRACKET: DX 0.000606383 0.000121277 DU -2.41985 0.0231311 DUDX -7745.04 -538.664 908.956 PRESSURE: 2144 -1568.54 -23.5128 -10.5344 -23.5128 -1503.99 41.4859 -10.5344 41.4859 -1559.91 GPRESSURE: 2144 -1571.13 -28.6278 -4.53644 -23.3852 -1511.21 41.2193 -7.77937 45.7613 -1569.01 ENERGY: 2144 3149.7029 4097.8189 5680.1583 13.3964 -109618.5494 6329.1524 0.0000 0.0000 0.0000 -90348.3205 0.0000 -90348.3205 -90348.3205 0.0000 -1544.1476 -1550.4517 389376.0663 -1544.1476 -1550.4517 LINE MINIMIZER BRACKET: DX 0.000606383 4.4782e-05 DU -2.41985 0.0101585 DUDX -7745.04 -538.664 -4.16652 PRESSURE: 2145 -1568.48 -23.1719 -10.3736 -23.1719 -1504.12 41.6507 -10.3736 41.6507 -1560.84 GPRESSURE: 2145 -1570.62 -28.1737 -4.53953 -23.013 -1510.95 41.23 -7.80497 45.8653 -1569.39 ENERGY: 2145 3149.7901 4097.6374 5680.1765 13.3923 -109618.3677 6329.0408 0.0000 0.0000 0.0000 -90348.3306 0.0000 -90348.3306 -90348.3306 0.0000 -1544.4790 -1550.3181 389376.0663 -1544.4790 -1550.3181 LINE MINIMIZER REDUCING GRADIENT FROM 15774.6 TO 15.7746 PRESSURE: 2146 -1572.62 -17.9682 -8.01619 -17.9682 -1505.36 43.214 -8.01619 43.214 -1568.25 GPRESSURE: 2146 -1572.39 -23.4048 -1.92031 -17.2754 -1508.32 42.9134 -4.87333 47.2477 -1577.73 ENERGY: 2146 3149.8700 4098.7443 5679.9126 13.3768 -109626.4776 6329.3867 0.0000 0.0000 0.0000 -90355.1872 0.0000 -90355.1872 -90355.1872 0.0000 -1548.7424 -1552.8133 389376.0663 -1548.7424 -1552.8133 PRESSURE: 2147 -1580.45 -12.7867 -5.6631 -12.7867 -1510.69 44.7648 -5.6631 44.7648 -1579.2 GPRESSURE: 2147 -1574.46 -18.6848 0.727784 -11.6032 -1506.17 44.5961 -1.90296 48.6417 -1586.32 ENERGY: 2147 3153.5407 4100.7816 5679.6852 13.3692 -109634.8677 6330.1176 0.0000 0.0000 0.0000 -90357.3734 0.0000 -90357.3734 -90357.3734 0.0000 -1556.7772 -1555.6462 389376.0663 -1556.7772 -1555.6462 PRESSURE: 2148 -1607.18 -2.33101 -0.712534 -2.33101 -1532.62 47.7241 -0.712534 47.7241 -1611.55 GPRESSURE: 2148 -1579.46 -9.15222 6.41554 -0.196969 -1502.29 47.8831 4.44003 51.3703 -1604 ENERGY: 2148 3171.7358 4107.6477 5679.3392 13.3777 -109652.1439 6332.7929 0.0000 0.0000 0.0000 -90347.2505 0.0000 -90347.2505 -90347.2505 0.0000 -1583.7812 -1561.9173 389376.0663 -1583.7812 -1561.9173 LINE MINIMIZER BRACKET: DX 0.000593715 0.00118743 DU -2.18612 10.1229 DUDX -7757.63 303.364 16636.2 PRESSURE: 2149 -1579.52 -13.2837 -5.88758 -13.2837 -1509.98 44.612 -5.88758 44.612 -1577.94 GPRESSURE: 2149 -1574.26 -19.1349 0.470964 -12.1449 -1506.37 44.4287 -2.19128 48.507 -1585.45 ENERGY: 2149 3153.0116 4100.5360 5679.7063 13.3696 -109634.0239 6330.0268 0.0000 0.0000 0.0000 -90357.3735 0.0000 -90357.3735 -90357.3735 0.0000 -1555.8119 -1555.3566 389376.0663 -1555.8119 -1555.3566 LINE MINIMIZER BRACKET: DX 0.000534344 5.93715e-05 DU -2.18631 0.000188302 DUDX -7757.63 -505.079 303.364 LINE MINIMIZER REDUCING GRADIENT FROM 14232.4 TO 14.2324 PRESSURE: 2150 -1591.32 -16.9249 -5.97798 -16.9249 -1525.14 43.3798 -5.97798 43.3798 -1587.83 GPRESSURE: 2150 -1580.49 -22.9287 -0.522793 -16.5722 -1511.16 43.8926 -2.76918 48.1971 -1585.61 TIMING: 2150 CPU: 353.861, 0.168123/step Wall: 353.861, 0.168123/step, 0.0863964 hours remaining, 2581.332031 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: 2150 3155.4243 4100.7662 5679.5209 13.3199 -109643.0136 6330.0084 0.0000 0.0000 0.0000 -90363.9739 0.0000 -90363.9739 -90363.9739 0.0000 -1568.0974 -1559.0836 389376.0663 -1568.0974 -1559.0836 PRESSURE: 2151 -1606.46 -20.4907 -6.07124 -20.4907 -1543.69 42.0748 -6.07124 42.0748 -1600.71 GPRESSURE: 2151 -1587 -26.645 -1.5261 -20.9345 -1516.06 43.264 -3.35329 47.8208 -1585.77 ENERGY: 2151 3161.2240 4101.7900 5679.3673 13.2823 -109652.0604 6330.3413 0.0000 0.0000 0.0000 -90366.0555 0.0000 -90366.0555 -90366.0555 0.0000 -1583.6192 -1562.9432 389376.0663 -1583.6192 -1562.9432 PRESSURE: 2152 -1646.96 -27.8157 -6.05338 -27.8157 -1591.52 39.3924 -6.05338 39.3924 -1635.68 GPRESSURE: 2152 -1601.04 -34.2174 -3.33157 -29.832 -1526.83 41.9202 -4.29489 46.9912 -1586.35 ENERGY: 2152 3183.0080 4106.2201 5679.1553 13.2441 -109670.7136 6332.1074 0.0000 0.0000 0.0000 -90356.9788 0.0000 -90356.9788 -90356.9788 0.0000 -1624.7242 -1571.4072 389376.0663 -1624.7242 -1571.4072 LINE MINIMIZER BRACKET: DX 0.000616896 0.00123379 DU -2.08164 9.07679 DUDX -7083.14 85.7253 14539.3 PRESSURE: 2153 -1604.72 -20.1504 -6.07683 -20.1504 -1541.65 42.2076 -6.07683 42.2076 -1599.25 GPRESSURE: 2153 -1586.26 -26.2913 -1.44142 -20.5168 -1515.54 43.3296 -3.31022 47.8623 -1585.72 ENERGY: 2153 3160.4916 4101.6519 5679.3812 13.2855 -109651.1072 6330.2919 0.0000 0.0000 0.0000 -90366.0052 0.0000 -90366.0052 -90366.0052 0.0000 -1581.8761 -1562.5065 389376.0663 -1581.8761 -1562.5065 LINE MINIMIZER BRACKET: DX 6.16896e-05 0.00123379 DU -0.0503276 9.07679 DUDX -632.46 85.7253 14539.3 PRESSURE: 2154 -1606.29 -20.4556 -6.07251 -20.4556 -1543.49 42.0911 -6.07251 42.0911 -1600.56 GPRESSURE: 2154 -1586.93 -26.608 -1.51803 -20.8924 -1516.02 43.2728 -3.34988 47.8275 -1585.76 ENERGY: 2154 3161.1492 4101.7758 5679.3686 13.2826 -109651.9675 6330.3362 0.0000 0.0000 0.0000 -90366.0550 0.0000 -90366.0550 -90366.0550 0.0000 -1583.4459 -1562.9016 389376.0663 -1583.4459 -1562.9016 LINE MINIMIZER BRACKET: DX 6.16896e-06 0.00123379 DU -0.000511466 9.07679 DUDX 13.9319 85.7253 14539.3 PRESSURE: 2155 -1606.46 -20.4907 -6.07124 -20.4907 -1543.69 42.0748 -6.07124 42.0748 -1600.71 GPRESSURE: 2155 -1587 -26.645 -1.5261 -20.9345 -1516.06 43.264 -3.35328 47.8208 -1585.77 ENERGY: 2155 3161.2240 4101.7900 5679.3673 13.2823 -109652.0603 6330.3413 0.0000 0.0000 0.0000 -90366.0555 0.0000 -90366.0555 -90366.0555 0.0000 -1583.6192 -1562.9432 389376.0663 -1583.6192 -1562.9432 LINE MINIMIZER REDUCING GRADIENT FROM 15909.2 TO 15.9092 PRESSURE: 2156 -1597.61 -19.0362 -2.35712 -19.0362 -1534.93 41.2332 -2.35712 41.2332 -1589.66 GPRESSURE: 2156 -1582.05 -23.858 0.743677 -19.4026 -1511.23 44.2995 -0.644017 48.6597 -1575.18 ENERGY: 2156 3159.6394 4098.3674 5679.2351 13.2220 -109653.1076 6329.8615 0.0000 0.0000 0.0000 -90372.7822 0.0000 -90372.7822 -90372.7822 0.0000 -1574.0706 -1556.1548 389376.0663 -1574.0706 -1556.1548 PRESSURE: 2157 -1592.56 -17.7049 1.37978 -17.7049 -1530.09 40.4992 1.37978 40.4992 -1582.23 GPRESSURE: 2157 -1577.37 -21.1414 3.05897 -17.9674 -1506.62 45.397 2.11668 49.6007 -1564.82 ENERGY: 2157 3161.4256 4095.7077 5679.1405 13.1874 -109654.3578 6329.7942 0.0000 0.0000 0.0000 -90375.1024 0.0000 -90375.1024 -90375.1024 0.0000 -1568.2934 -1549.6017 389376.0663 -1568.2934 -1549.6017 PRESSURE: 2158 -1594.63 -15.4029 8.99926 -15.4029 -1531.73 38.8931 8.99926 38.8931 -1578.02 GPRESSURE: 2158 -1569.47 -15.8133 7.9254 -15.2974 -1497.75 47.3757 7.86976 51.2878 -1544.59 ENERGY: 2158 3175.1734 4092.6783 5679.0634 13.1931 -109657.5755 6330.9525 0.0000 0.0000 0.0000 -90366.5148 0.0000 -90366.5148 -90366.5148 0.0000 -1568.1291 -1537.2673 389376.0663 -1568.1291 -1537.2673 LINE MINIMIZER BRACKET: DX 0.000565586 0.00113117 DU -2.32016 8.58757 DUDX -8116.99 -287.102 15570.8 PRESSURE: 2159 -1592.08 -17.4665 2.15059 -17.4665 -1529.57 40.3192 2.15059 40.3192 -1581.18 GPRESSURE: 2159 -1576.54 -20.6188 3.55197 -17.705 -1505.71 45.5834 2.694 49.7523 -1562.77 ENERGY: 2159 3162.1883 4095.2673 5679.1261 13.1836 -109654.6548 6329.8315 0.0000 0.0000 0.0000 -90375.0581 0.0000 -90375.0581 -90375.0581 0.0000 -1567.6124 -1548.3409 389376.0663 -1567.6124 -1548.3409 LINE MINIMIZER BRACKET: DX 0.000565586 0.000113117 DU -2.32016 0.0442382 DUDX -8116.99 -287.102 1285.13 PRESSURE: 2160 -1592.45 -17.6586 1.54263 -17.6586 -1529.97 40.4511 1.54263 40.4511 -1582.01 GPRESSURE: 2160 -1577.19 -21.0354 3.16398 -17.9171 -1506.43 45.4259 2.23868 49.6231 -1564.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160 3161.5757 4095.6119 5679.1374 13.1865 -109654.4253 6329.8007 0.0000 0.0000 0.0000 -90375.1131 0.0000 -90375.1131 -90375.1131 0.0000 -1568.1419 -1549.3392 389376.0663 -1568.1419 -1549.3392 LINE MINIMIZER BRACKET: DX 2.39435e-05 8.91738e-05 DU -0.0107312 0.0549694 DUDX -287.102 45.3791 1285.13 PRESSURE: 2161 -1592.46 -17.6631 1.52519 -17.6631 -1529.97 40.4591 1.52519 40.4591 -1582.02 GPRESSURE: 2161 -1577.21 -21.0459 3.15195 -17.922 -1506.44 45.4255 2.22507 49.6239 -1564.43 ENERGY: 2161 3161.5604 4095.6214 5679.1377 13.1866 -109654.4127 6329.8000 0.0000 0.0000 0.0000 -90375.1065 0.0000 -90375.1065 -90375.1065 0.0000 -1568.1510 -1549.3598 389376.0663 -1568.1510 -1549.3598 LINE MINIMIZER BRACKET: DX 2.39435e-06 8.91738e-05 DU -0.00654139 0.0549694 DUDX 12.0932 45.3791 1285.13 PRESSURE: 2162 -1592.45 -17.6586 1.54263 -17.6586 -1529.97 40.4511 1.54263 40.4511 -1582.01 GPRESSURE: 2162 -1577.19 -21.0354 3.16398 -17.9171 -1506.43 45.4259 2.23869 49.6231 -1564.39 ENERGY: 2162 3161.5757 4095.6119 5679.1374 13.1865 -109654.4253 6329.8007 0.0000 0.0000 0.0000 -90375.1131 0.0000 -90375.1131 -90375.1131 0.0000 -1568.1419 -1549.3392 389376.0663 -1568.1419 -1549.3392 LINE MINIMIZER REDUCING GRADIENT FROM 16443.5 TO 16.4435 PRESSURE: 2163 -1589.37 -20.401 0.0266745 -20.401 -1517.91 39.1126 0.0266745 39.1126 -1580.96 GPRESSURE: 2163 -1582.03 -21.9922 0.711698 -19.3074 -1506.55 42.3481 -0.0175491 45.7914 -1572 ENERGY: 2163 3156.8270 4091.8290 5679.0182 13.2299 -109652.1359 6329.3408 0.0000 0.0000 0.0000 -90381.8910 0.0000 -90381.8910 -90381.8910 0.0000 -1562.7475 -1553.5310 389376.0663 -1562.7475 -1553.5310 PRESSURE: 2164 -1590.38 -23.2769 -1.56963 -23.2769 -1509.74 37.9071 -1.56963 37.9071 -1583.43 GPRESSURE: 2164 -1587.26 -23.01 -1.79717 -20.7753 -1506.74 39.346 -2.31604 42.0547 -1579.68 ENERGY: 2164 3155.6338 4088.9172 5678.9328 13.2962 -109650.0098 6329.3258 0.0000 0.0000 0.0000 -90383.9040 0.0000 -90383.9040 -90383.9040 0.0000 -1561.1820 -1557.8946 389376.0663 -1561.1820 -1557.8946 PRESSURE: 2165 -1604.46 -29.5326 -4.84829 -29.5326 -1505.05 35.7375 -4.84829 35.7375 -1599.15 GPRESSURE: 2165 -1598.63 -25.2449 -6.80747 -24.0059 -1507.26 33.4407 -6.91715 34.7206 -1595.44 ENERGY: 2165 3164.0262 4085.7146 5678.8626 13.5014 -109646.2880 6330.6861 0.0000 0.0000 0.0000 -90373.4971 0.0000 -90373.4971 -90373.4971 0.0000 -1569.5510 -1567.1117 389376.0663 -1569.5510 -1567.1117 LINE MINIMIZER BRACKET: DX 0.000553884 0.00110777 DU -2.01297 10.4069 DUDX -7941.74 626.761 18060.9 PRESSURE: 2166 -1590.12 -22.9688 -1.40966 -22.9688 -1510.4 38.0369 -1.40966 38.0369 -1583.06 GPRESSURE: 2166 -1586.75 -22.8913 -1.5496 -20.6111 -1506.74 39.6573 -2.0866 42.4384 -1578.95 ENERGY: 2166 3155.5925 4089.1691 5678.9398 13.2885 -109650.2429 6329.3069 0.0000 0.0000 0.0000 -90383.9460 0.0000 -90383.9460 -90383.9460 0.0000 -1561.1941 -1557.4788 389376.0663 -1561.1941 -1557.4788 LINE MINIMIZER BRACKET: DX 0.000498496 5.53884e-05 DU -2.05501 0.0420465 DUDX -7941.74 -233.781 626.761 PRESSURE: 2167 -1590.16 -22.9987 -1.43155 -22.9987 -1510.32 38.0239 -1.43155 38.0239 -1583.12 GPRESSURE: 2167 -1586.82 -22.8989 -1.58201 -20.6241 -1506.74 39.6227 -2.11679 42.3949 -1579.05 ENERGY: 2167 3155.5955 4089.1390 5678.9390 13.2894 -109650.2233 6329.3089 0.0000 0.0000 0.0000 -90383.9515 0.0000 -90383.9515 -90383.9515 0.0000 -1561.1986 -1557.5360 389376.0663 -1561.1986 -1557.5360 LINE MINIMIZER BRACKET: DX 6.52067e-06 4.88677e-05 DU -0.00546273 0.0475092 DUDX -233.781 -132.481 626.761 PRESSURE: 2168 -1590.16 -23.0133 -1.44841 -23.0133 -1510.26 38.0092 -1.44841 38.0092 -1583.15 GPRESSURE: 2168 -1586.85 -22.897 -1.60664 -20.6259 -1506.74 39.5916 -2.13936 42.358 -1579.12 ENERGY: 2168 3155.5981 4089.1165 5678.9384 13.2901 -109650.1970 6329.3104 0.0000 0.0000 0.0000 -90383.9435 0.0000 -90383.9435 -90383.9435 0.0000 -1561.1907 -1557.5666 389376.0663 -1561.1907 -1557.5666 LINE MINIMIZER BRACKET: DX 6.52067e-06 4.88677e-06 DU -0.00546273 0.00799222 DUDX -233.781 -132.481 -56.5449 PRESSURE: 2169 -1590.16 -22.9987 -1.43155 -22.9987 -1510.32 38.0239 -1.43155 38.0239 -1583.12 GPRESSURE: 2169 -1586.82 -22.8989 -1.58201 -20.6241 -1506.74 39.6227 -2.1168 42.3949 -1579.05 ENERGY: 2169 3155.5955 4089.1390 5678.9390 13.2894 -109650.2233 6329.3089 0.0000 0.0000 0.0000 -90383.9515 0.0000 -90383.9515 -90383.9515 0.0000 -1561.1986 -1557.5360 389376.0663 -1561.1986 -1557.5360 LINE MINIMIZER REDUCING GRADIENT FROM 15457.4 TO 15.4574 PRESSURE: 2170 -1582.01 -24.9775 1.1728 -24.9775 -1509.57 44.4567 1.1728 44.4567 -1576.29 GPRESSURE: 2170 -1578.56 -26.2507 1.09867 -24.548 -1506.39 42.6838 0.658657 44.6243 -1572.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2170 3155.5306 4086.4931 5678.7856 13.3473 -109653.1918 6328.7629 0.0000 0.0000 0.0000 -90390.2722 0.0000 -90390.2722 -90390.2722 0.0000 -1555.9561 -1552.4138 389376.0663 -1555.9561 -1552.4138 PRESSURE: 2171 -1577.56 -27.0478 3.84174 -27.0478 -1512.53 50.9607 3.84174 50.9607 -1572.96 GPRESSURE: 2171 -1570.57 -29.5971 3.83676 -28.4943 -1506.19 45.7719 3.49899 46.889 -1565.82 ENERGY: 2171 3159.1112 4084.7437 5678.6642 13.4127 -109656.3636 6328.6273 0.0000 0.0000 0.0000 -90391.8045 0.0000 -90391.8045 -90391.8045 0.0000 -1554.3497 -1547.5258 389376.0663 -1554.3497 -1547.5258 PRESSURE: 2172 -1580.6 -31.5434 9.15265 -31.5434 -1529.3 64.0979 9.15265 64.0979 -1576.16 GPRESSURE: 2172 -1556.23 -36.3123 9.2674 -36.4738 -1505.96 51.9509 9.1388 51.4847 -1553.08 ENERGY: 2172 3177.2473 4083.9373 5678.5168 13.5659 -109663.3134 6329.6307 0.0000 0.0000 0.0000 -90380.4152 0.0000 -90380.4152 -90380.4152 0.0000 -1562.0196 -1538.4238 389376.0663 -1562.0196 -1538.4238 LINE MINIMIZER BRACKET: DX 0.000569042 0.00113808 DU -1.53227 11.3893 DUDX -7017.33 1450.36 18545.5 PRESSURE: 2173 -1578.09 -26.6626 3.39001 -26.6626 -1511.76 49.8238 3.39001 49.8238 -1573.33 GPRESSURE: 2173 -1571.97 -28.9969 3.37427 -27.7895 -1506.23 45.237 3.01373 46.4961 -1566.97 ENERGY: 2173 3158.2211 4084.9852 5678.6831 13.4007 -109655.8185 6328.6210 0.0000 0.0000 0.0000 -90391.9075 0.0000 -90391.9075 -90391.9075 0.0000 -1554.3932 -1548.3898 389376.0663 -1554.3932 -1548.3898 LINE MINIMIZER BRACKET: DX 0.00046944 9.96021e-05 DU -1.63522 0.102954 DUDX -7017.33 -34.4299 1450.36 PRESSURE: 2174 -1578.03 -26.6996 3.42476 -26.6996 -1511.83 49.9399 3.42476 49.9399 -1573.29 GPRESSURE: 2174 -1571.82 -29.0558 3.41017 -27.8584 -1506.22 45.2934 3.05116 46.5388 -1566.86 ENERGY: 2174 3158.3050 4084.9598 5678.6812 13.4019 -109655.8704 6328.6210 0.0000 0.0000 0.0000 -90391.9015 0.0000 -90391.9015 -90391.9015 0.0000 -1554.3815 -1548.3006 389376.0663 -1554.3815 -1548.3006 LINE MINIMIZER BRACKET: DX 0.00046944 9.96021e-06 DU -1.63522 0.00593537 DUDX -7017.33 -34.4299 114.143 PRESSURE: 2175 -1578.09 -26.6691 3.39419 -26.6691 -1511.77 49.836 3.39419 49.836 -1573.32 GPRESSURE: 2175 -1571.96 -29.0059 3.37844 -27.7993 -1506.23 45.2432 3.01791 46.5012 -1566.95 ENERGY: 2175 3158.2294 4084.9826 5678.6829 13.4008 -109655.8225 6328.6210 0.0000 0.0000 0.0000 -90391.9058 0.0000 -90391.9058 -90391.9058 0.0000 -1554.3908 -1548.3796 389376.0663 -1554.3908 -1548.3796 LINE MINIMIZER BRACKET: DX 0.00046944 9.96021e-07 DU -1.63522 0.00170253 DUDX -7017.33 -34.4299 -19.5821 PRESSURE: 2176 -1578.09 -26.6626 3.39001 -26.6626 -1511.76 49.8238 3.39001 49.8238 -1573.33 GPRESSURE: 2176 -1571.97 -28.9969 3.37427 -27.7895 -1506.23 45.237 3.01373 46.4961 -1566.97 ENERGY: 2176 3158.2211 4084.9852 5678.6831 13.4007 -109655.8185 6328.6210 0.0000 0.0000 0.0000 -90391.9075 0.0000 -90391.9075 -90391.9075 0.0000 -1554.3932 -1548.3898 389376.0663 -1554.3932 -1548.3898 LINE MINIMIZER REDUCING GRADIENT FROM 13929.4 TO 13.9294 PRESSURE: 2177 -1595.6 -24.976 2.74609 -24.976 -1520.92 49.0525 2.74609 49.0525 -1583.38 GPRESSURE: 2177 -1581.9 -26.6092 3.22875 -27.3404 -1507.36 43.8003 3.2035 44.0735 -1568.46 ENERGY: 2177 3161.2113 4085.1240 5678.5496 13.4163 -109664.5616 6328.2865 0.0000 0.0000 0.0000 -90397.9739 0.0000 -90397.9739 -90397.9739 0.0000 -1566.6333 -1552.5754 389376.0663 -1566.6333 -1552.5754 PRESSURE: 2178 -1616.48 -23.3435 2.15823 -23.3435 -1533.33 48.2901 2.15823 48.2901 -1596.63 GPRESSURE: 2178 -1592.16 -24.1768 3.14196 -26.8625 -1508.57 42.3311 3.45 41.6482 -1570.29 ENERGY: 2178 3167.3731 4086.0844 5678.4473 13.4507 -109673.4984 6328.3292 0.0000 0.0000 0.0000 -90399.8137 0.0000 -90399.8137 -90399.8137 0.0000 -1582.1471 -1557.0072 389376.0663 -1582.1471 -1557.0072 PRESSURE: 2179 -1668.73 -20.5684 1.01725 -20.5684 -1568.05 46.6982 1.01725 46.6982 -1631.75 GPRESSURE: 2179 -1613.93 -19.4578 3.04436 -26.0816 -1511.45 39.232 3.99073 36.7061 -1573.92 ENERGY: 2179 3189.2237 4090.4756 5678.3364 13.5763 -109691.8120 6329.5789 0.0000 0.0000 0.0000 -90390.6211 0.0000 -90390.6211 -90390.6211 0.0000 -1622.8444 -1566.4300 389376.0663 -1622.8444 -1566.4300 LINE MINIMIZER BRACKET: DX 0.000590639 0.00118128 DU -1.83978 9.19262 DUDX -6719.49 507.563 15063.7 PRESSURE: 2180 -1614.25 -23.4968 2.21735 -23.4968 -1531.9 48.3859 2.21735 48.3859 -1595.18 GPRESSURE: 2180 -1591.12 -24.4144 3.14908 -26.9066 -1508.41 42.4997 3.42581 41.9114 -1570.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2180 3166.6142 4085.9514 5678.4561 13.4464 -109672.5920 6328.3077 0.0000 0.0000 0.0000 -90399.8162 0.0000 -90399.8162 -90399.8162 0.0000 -1580.4446 -1556.5487 389376.0663 -1580.4446 -1556.5487 LINE MINIMIZER BRACKET: DX 0.000531575 5.90639e-05 DU -1.84224 0.00246109 DUDX -6719.49 -216.143 507.563 PRESSURE: 2181 -1615.19 -23.4405 2.19067 -23.4405 -1532.51 48.3372 2.19067 48.3372 -1595.78 GPRESSURE: 2181 -1591.56 -24.3233 3.14443 -26.896 -1508.49 42.4204 3.43348 41.7931 -1570.18 ENERGY: 2181 3166.9285 4086.0061 5678.4524 13.4482 -109672.9755 6328.3162 0.0000 0.0000 0.0000 -90399.8241 0.0000 -90399.8241 -90399.8241 0.0000 -1581.1581 -1556.7444 389376.0663 -1581.1581 -1556.7444 LINE MINIMIZER BRACKET: DX 2.47589e-05 3.4305e-05 DU -0.00793122 0.0103923 DUDX -216.143 87.1228 507.563 PRESSURE: 2182 -1615.08 -23.4426 2.19062 -23.4426 -1532.44 48.3425 2.19062 48.3425 -1595.71 GPRESSURE: 2182 -1591.51 -24.3292 3.14246 -26.8936 -1508.48 42.429 3.42989 41.8061 -1570.17 ENERGY: 2182 3166.8946 4086.0002 5678.4528 13.4480 -109672.9298 6328.3153 0.0000 0.0000 0.0000 -90399.8189 0.0000 -90399.8189 -90399.8189 0.0000 -1581.0769 -1556.7189 389376.0663 -1581.0769 -1556.7189 LINE MINIMIZER BRACKET: DX 2.64696e-06 3.4305e-05 DU -0.00519632 0.0103923 DUDX 54.6643 87.1228 507.563 PRESSURE: 2183 -1615.19 -23.4405 2.19067 -23.4405 -1532.51 48.3372 2.19067 48.3372 -1595.78 GPRESSURE: 2183 -1591.56 -24.3233 3.14444 -26.896 -1508.49 42.4204 3.43349 41.7931 -1570.18 ENERGY: 2183 3166.9285 4086.0061 5678.4524 13.4482 -109672.9755 6328.3162 0.0000 0.0000 0.0000 -90399.8241 0.0000 -90399.8241 -90399.8241 0.0000 -1581.1581 -1556.7444 389376.0663 -1581.1581 -1556.7444 LINE MINIMIZER REDUCING GRADIENT FROM 15305.9 TO 15.3059 PRESSURE: 2184 -1613.07 -26.3902 2.20834 -26.3902 -1531.37 47.3994 2.20834 47.3994 -1599.97 GPRESSURE: 2184 -1588.13 -25.974 3.51721 -29.67 -1509.91 42.1366 3.92925 40.5311 -1575.67 ENERGY: 2184 3165.1475 4087.1028 5678.3205 13.3834 -109677.8613 6327.7531 0.0000 0.0000 0.0000 -90406.1541 0.0000 -90406.1541 -90406.1541 0.0000 -1581.4685 -1557.9011 389376.0663 -1581.4685 -1557.9011 PRESSURE: 2185 -1614.96 -29.4463 2.1357 -29.4463 -1533.59 46.5247 2.1357 46.5247 -1607.2 GPRESSURE: 2185 -1585.28 -27.6196 3.79665 -32.4471 -1511.21 41.8717 4.33617 39.3117 -1581.06 ENERGY: 2185 3166.5858 4089.0576 5678.2256 13.3471 -109682.8641 6327.6059 0.0000 0.0000 0.0000 -90408.0421 0.0000 -90408.0421 -90408.0421 0.0000 -1585.2495 -1559.1861 389376.0663 -1585.2495 -1559.1861 PRESSURE: 2186 -1629.71 -36.2812 2.24754 -36.2812 -1548.73 44.9795 2.24754 44.9795 -1631.45 GPRESSURE: 2186 -1580.22 -31.2384 4.62894 -38.3645 -1514.09 41.4703 5.46264 37.053 -1592.25 ENERGY: 2186 3179.1702 4095.5357 5678.1479 13.3577 -109693.3098 6328.5938 0.0000 0.0000 0.0000 -90398.5046 0.0000 -90398.5046 -90398.5046 0.0000 -1603.2982 -1562.1885 389376.0663 -1603.2982 -1562.1885 LINE MINIMIZER BRACKET: DX 0.000554874 0.00110975 DU -1.88801 9.53752 DUDX -7404.63 524.912 16534.9 PRESSURE: 2187 -1614.59 -29.1534 2.15084 -29.1534 -1533.24 46.6244 2.15084 46.6244 -1606.34 GPRESSURE: 2187 -1585.54 -27.4736 3.77577 -32.1877 -1511.11 41.912 4.30303 39.4494 -1580.53 ENERGY: 2187 3166.2969 4088.8236 5678.2334 13.3495 -109682.3705 6327.6016 0.0000 0.0000 0.0000 -90408.0655 0.0000 -90408.0655 -90408.0655 0.0000 -1584.7271 -1559.0620 389376.0663 -1584.7271 -1559.0620 LINE MINIMIZER BRACKET: DX 0.000499387 5.54874e-05 DU -1.91145 0.0234357 DUDX -7404.63 -269.973 524.912 PRESSURE: 2188 -1614.66 -29.2083 2.13957 -29.2083 -1533.31 46.5976 2.13957 46.5976 -1606.51 GPRESSURE: 2188 -1585.49 -27.4994 3.77156 -32.2359 -1511.14 41.8967 4.30123 39.4151 -1580.64 ENERGY: 2188 3166.3507 4088.8685 5678.2319 13.3490 -109682.4691 6327.6021 0.0000 0.0000 0.0000 -90408.0668 0.0000 -90408.0668 -90408.0668 0.0000 -1584.8286 -1559.0884 389376.0663 -1584.8286 -1559.0884 LINE MINIMIZER BRACKET: DX 1.08186e-05 4.46689e-05 DU -0.00131306 0.0247487 DUDX -269.973 -115.082 524.912 PRESSURE: 2189 -1614.68 -29.23 2.14419 -29.23 -1533.34 46.5848 2.14419 46.5848 -1606.56 GPRESSURE: 2189 -1585.46 -27.5088 3.77854 -32.2555 -1511.14 41.8888 4.30923 39.3992 -1580.67 ENERGY: 2189 3166.3733 4088.8872 5678.2313 13.3488 -109682.5005 6327.6024 0.0000 0.0000 0.0000 -90408.0577 0.0000 -90408.0577 -90408.0577 0.0000 -1584.8618 -1559.0906 389376.0663 -1584.8618 -1559.0906 LINE MINIMIZER BRACKET: DX 1.08186e-05 4.46689e-06 DU -0.00131306 0.00917047 DUDX -269.973 -115.082 -51.1082 PRESSURE: 2190 -1614.66 -29.2083 2.13957 -29.2083 -1533.31 46.5976 2.13957 46.5976 -1606.51 GPRESSURE: 2190 -1585.49 -27.4994 3.77156 -32.2359 -1511.14 41.8967 4.30123 39.4151 -1580.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2190 3166.3507 4088.8685 5678.2319 13.3490 -109682.4691 6327.6021 0.0000 0.0000 0.0000 -90408.0668 0.0000 -90408.0668 -90408.0668 0.0000 -1584.8286 -1559.0884 389376.0663 -1584.8286 -1559.0884 LINE MINIMIZER REDUCING GRADIENT FROM 14067.6 TO 14.0676 PRESSURE: 2191 -1606.69 -29.3449 1.04363 -29.3449 -1524.99 45.7702 1.04363 45.7702 -1589.53 GPRESSURE: 2191 -1586.94 -26.8817 4.66194 -31.7459 -1514.95 42.2714 4.13267 40.1388 -1578.99 ENERGY: 2191 3160.3795 4089.8085 5678.1145 13.2266 -109682.4894 6326.9882 0.0000 0.0000 0.0000 -90413.9721 0.0000 -90413.9721 -90413.9721 0.0000 -1573.7391 -1560.2938 389376.0663 -1573.7391 -1560.2938 PRESSURE: 2192 -1602.15 -29.6428 -0.0229842 -29.6428 -1520.16 45.0366 -0.0229842 45.0366 -1575.85 GPRESSURE: 2192 -1588.67 -26.3097 5.61194 -31.3147 -1519.08 42.7149 4.01868 40.9333 -1577.71 ENERGY: 2192 3157.5503 4091.5397 5678.0303 13.1196 -109682.8155 6326.7447 0.0000 0.0000 0.0000 -90415.8309 0.0000 -90415.8309 -90415.8309 0.0000 -1566.0534 -1561.8205 389376.0663 -1566.0534 -1561.8205 PRESSURE: 2193 -1603.39 -30.5862 -2.19385 -30.5862 -1520.28 43.8793 -2.19385 43.8793 -1557.53 GPRESSURE: 2193 -1592.99 -25.1633 7.5591 -30.4651 -1527.69 43.8011 3.83802 42.7767 -1575.39 ENERGY: 2193 3161.3717 4097.3702 5677.9607 12.9517 -109683.8998 6327.3975 0.0000 0.0000 0.0000 -90406.8480 0.0000 -90406.8480 -90406.8480 0.0000 -1560.4034 -1565.3574 389376.0663 -1560.4034 -1565.3574 LINE MINIMIZER BRACKET: DX 0.000578001 0.001156 DU -1.85877 8.98287 DUDX -6798.7 498.479 15225 PRESSURE: 2194 -1602.45 -29.6341 0.111195 -29.6341 -1520.48 45.0863 0.111195 45.0863 -1577.07 GPRESSURE: 2194 -1588.49 -26.3936 5.54245 -31.3847 -1518.65 42.65 4.05638 40.8333 -1577.82 ENERGY: 2194 3157.6915 4091.3310 5678.0372 13.1296 -109682.7697 6326.7522 0.0000 0.0000 0.0000 -90415.8281 0.0000 -90415.8281 -90415.8281 0.0000 -1566.6694 -1561.6537 389376.0663 -1566.6694 -1561.6537 LINE MINIMIZER BRACKET: DX 5.78001e-05 0.001156 DU -0.00273831 8.98287 DUDX -232.738 498.479 15225 PRESSURE: 2195 -1602.26 -29.6306 0.0365541 -29.6306 -1520.29 45.0581 0.0365541 45.0581 -1576.39 GPRESSURE: 2195 -1588.57 -26.3402 5.57898 -31.338 -1518.88 42.684 4.03449 40.8868 -1577.74 ENERGY: 2195 3157.6109 4091.4434 5678.0334 13.1242 -109682.7792 6326.7476 0.0000 0.0000 0.0000 -90415.8197 0.0000 -90415.8197 -90415.8197 0.0000 -1566.3156 -1561.7285 389376.0663 -1566.3156 -1561.7285 LINE MINIMIZER BRACKET: DX 2.63918e-05 0.001156 DU -0.0111902 8.98287 DUDX 164.552 498.479 15225 PRESSURE: 2196 -1602.15 -29.6428 -0.0229846 -29.6428 -1520.16 45.0366 -0.0229846 45.0366 -1575.85 GPRESSURE: 2196 -1588.67 -26.3097 5.61194 -31.3147 -1519.08 42.7149 4.01869 40.9333 -1577.71 ENERGY: 2196 3157.5503 4091.5397 5678.0303 13.1196 -109682.8154 6326.7447 0.0000 0.0000 0.0000 -90415.8309 0.0000 -90415.8309 -90415.8309 0.0000 -1566.0534 -1561.8205 389376.0663 -1566.0534 -1561.8205 LINE MINIMIZER REDUCING GRADIENT FROM 13730.7 TO 13.7307 PRESSURE: 2197 -1604.45 -34.1141 -2.65171 -34.1141 -1514.34 43.235 -2.65171 43.235 -1579.63 GPRESSURE: 2197 -1595.04 -30.5193 4.54648 -34.9824 -1516.48 40.6521 1.51161 40.3313 -1583.41 ENERGY: 2197 3154.5265 4093.9743 5677.9300 13.0723 -109687.3911 6326.0887 0.0000 0.0000 0.0000 -90421.7993 0.0000 -90421.7993 -90421.7993 0.0000 -1566.1432 -1564.9779 389376.0663 -1566.1432 -1564.9779 PRESSURE: 2198 -1609.99 -38.5868 -5.17274 -38.5868 -1511.84 41.5561 -5.17274 41.5561 -1586.27 GPRESSURE: 2198 -1601.46 -34.6461 3.60764 -38.5781 -1514.05 38.69 -0.860557 39.8405 -1588.98 ENERGY: 2198 3154.3070 4097.1590 5677.8600 13.0351 -109691.9802 6325.7942 0.0000 0.0000 0.0000 -90423.8249 0.0000 -90423.8249 -90423.8249 0.0000 -1569.3673 -1568.1641 389376.0663 -1569.3673 -1568.1641 PRESSURE: 2199 -1631.3 -47.7097 -10.1743 -47.7097 -1516.71 38.4103 -10.1743 38.4103 -1608.59 GPRESSURE: 2199 -1614.99 -42.8183 1.83105 -45.6812 -1509.57 34.896 -5.49683 39.0335 -1600.22 ENERGY: 2199 3162.2975 4105.7792 5677.8106 12.9915 -109701.5322 6326.3206 0.0000 0.0000 0.0000 -90416.3328 0.0000 -90416.3328 -90416.3328 0.0000 -1585.5319 -1574.9287 389376.0663 -1585.5319 -1574.9287 LINE MINIMIZER BRACKET: DX 0.000566222 0.00113244 DU -2.02565 7.49215 DUDX -6988.6 -228.701 13389.8 PRESSURE: 2200 -1611.54 -39.4796 -5.70043 -39.4796 -1511.73 41.2166 -5.70043 41.2166 -1587.97 GPRESSURE: 2200 -1602.81 -35.46 3.39942 -39.2869 -1513.57 38.2893 -1.35453 39.7345 -1590.11 TIMING: 2200 CPU: 362.378, 0.170336/step Wall: 362.378, 0.170336/step, 0.0851678 hours remaining, 2581.535156 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: 2200 3154.5997 4097.8860 5677.8496 13.0289 -109692.9248 6325.7793 0.0000 0.0000 0.0000 -90423.7813 0.0000 -90423.7813 -90423.7813 0.0000 -1570.4129 -1568.8283 389376.0663 -1570.4129 -1568.8283 LINE MINIMIZER BRACKET: DX 0.000566222 0.000113244 DU -2.02565 0.0435814 DUDX -6988.6 -228.701 1126.22 PRESSURE: 2201 -1610.28 -38.749 -5.27224 -38.749 -1511.84 41.4971 -5.27224 41.4971 -1586.57 GPRESSURE: 2201 -1601.73 -34.7941 3.56644 -38.7066 -1513.98 38.6197 -0.953789 39.8256 -1589.18 ENERGY: 2201 3154.3530 4097.2922 5677.8580 13.0339 -109692.1673 6325.7903 0.0000 0.0000 0.0000 -90423.8399 0.0000 -90423.8399 -90423.8399 0.0000 -1569.5637 -1568.2980 389376.0663 -1569.5637 -1568.2980 LINE MINIMIZER BRACKET: DX 2.11062e-05 9.21383e-05 DU -0.0149624 0.0585437 DUDX -228.701 23.6128 1126.22 PRESSURE: 2202 -1610.26 -38.73 -5.26358 -38.73 -1511.84 41.5058 -5.26358 41.5058 -1586.54 GPRESSURE: 2202 -1601.71 -34.7766 3.56843 -38.6911 -1513.99 38.6295 -0.945639 39.8301 -1589.16 ENERGY: 2202 3154.3482 4097.2789 5677.8582 13.0340 -109692.1520 6325.7907 0.0000 0.0000 0.0000 -90423.8421 0.0000 -90423.8421 -90423.8421 0.0000 -1569.5473 -1568.2880 389376.0663 -1569.5473 -1568.2880 LINE MINIMIZER BRACKET: DX 1.89956e-05 2.11062e-06 DU -0.017194 0.00223165 DUDX -228.701 -1.61032 23.6128 LINE MINIMIZER REDUCING GRADIENT FROM 13030.8 TO 13.0308 PRESSURE: 2203 -1607.41 -35.6691 -2.04457 -35.6691 -1515.35 42.0939 -2.04457 42.0939 -1590.78 GPRESSURE: 2203 -1595.82 -32.9146 5.55135 -36.8498 -1512.07 40.2989 0.886085 42.8253 -1586.42 ENERGY: 2203 3156.1160 4099.1691 5677.7254 12.9820 -109700.7520 6325.1864 0.0000 0.0000 0.0000 -90429.5732 0.0000 -90429.5732 -90429.5732 0.0000 -1571.1796 -1564.7698 389376.0663 -1571.1796 -1564.7698 PRESSURE: 2204 -1607.71 -32.4967 1.20526 -32.4967 -1522.07 42.757 1.20526 42.757 -1597.85 GPRESSURE: 2204 -1590.19 -30.8643 7.61624 -34.8215 -1510.42 42.0464 2.82408 45.9055 -1583.77 ENERGY: 2204 3160.6022 4101.7513 5677.6211 12.9508 -109709.5417 6324.9063 0.0000 0.0000 0.0000 -90431.7101 0.0000 -90431.7101 -90431.7101 0.0000 -1575.8753 -1561.4610 389376.0663 -1575.8753 -1561.4610 PRESSURE: 2205 -1617.44 -26.6115 7.44691 -26.6115 -1544.39 43.8761 7.44691 43.8761 -1620.83 GPRESSURE: 2205 -1579.33 -26.9766 11.684 -31.0097 -1507.27 45.3445 6.64237 51.9235 -1579.07 ENERGY: 2205 3177.7310 4108.9899 5677.4985 12.9508 -109727.4629 6325.3482 0.0000 0.0000 0.0000 -90424.9445 0.0000 -90424.9445 -90424.9445 0.0000 -1594.2176 -1555.2236 389376.0663 -1594.2176 -1555.2236 LINE MINIMIZER BRACKET: DX 0.000586046 0.00117209 DU -2.13687 6.76562 DUDX -6785.72 -533.258 12037.1 PRESSURE: 2206 -1608.12 -31.8625 1.84501 -31.8625 -1523.73 42.8619 1.84501 42.8619 -1599.64 GPRESSURE: 2206 -1589.06 -30.4441 8.02567 -34.4115 -1510.06 42.3714 3.20638 46.4956 -1583.3 ENERGY: 2206 3161.8255 4102.3507 5677.6037 12.9470 -109711.3016 6324.8898 0.0000 0.0000 0.0000 -90431.6850 0.0000 -90431.6850 -90431.6850 0.0000 -1577.1611 -1560.8044 389376.0663 -1577.1611 -1560.8044 LINE MINIMIZER BRACKET: DX 0.000586046 0.000117209 DU -2.13687 0.0250843 DUDX -6785.72 -533.258 719.427 PRESSURE: 2207 -1607.86 -32.2808 1.42857 -32.2808 -1522.64 42.801 1.42857 42.801 -1598.48 GPRESSURE: 2207 -1589.8 -30.7253 7.7581 -34.6866 -1510.29 42.1695 2.95423 46.1229 -1583.61 ENERGY: 2207 3161.0262 4101.9620 5677.6147 12.9493 -109710.1779 6324.8989 0.0000 0.0000 0.0000 -90431.7268 0.0000 -90431.7268 -90431.7268 0.0000 -1576.3291 -1561.2350 389376.0663 -1576.3291 -1561.2350 LINE MINIMIZER BRACKET: DX 4.18206e-05 7.53885e-05 DU -0.0167331 0.0418174 DUDX -533.258 -86.4612 719.427 PRESSURE: 2208 -1607.88 -32.2374 1.46856 -32.2374 -1522.76 42.8081 1.46856 42.8081 -1598.59 GPRESSURE: 2208 -1589.72 -30.6952 7.78278 -34.6579 -1510.27 42.1912 2.97754 46.161 -1583.58 ENERGY: 2208 3161.1041 4102.0003 5677.6136 12.9491 -109710.2890 6324.8977 0.0000 0.0000 0.0000 -90431.7242 0.0000 -90431.7242 -90431.7242 0.0000 -1576.4090 -1561.1906 389376.0663 -1576.4090 -1561.1906 LINE MINIMIZER BRACKET: DX 4.18206e-05 7.53885e-06 DU -0.0167331 0.00262748 DUDX -533.258 -86.4612 -5.86575 PRESSURE: 2209 -1607.86 -32.2808 1.42857 -32.2808 -1522.64 42.801 1.42857 42.801 -1598.48 GPRESSURE: 2209 -1589.8 -30.7253 7.75809 -34.6866 -1510.29 42.1695 2.95424 46.1229 -1583.61 ENERGY: 2209 3161.0262 4101.9620 5677.6147 12.9493 -109710.1779 6324.8989 0.0000 0.0000 0.0000 -90431.7268 0.0000 -90431.7268 -90431.7268 0.0000 -1576.3291 -1561.2350 389376.0663 -1576.3291 -1561.2350 LINE MINIMIZER REDUCING GRADIENT FROM 15058.1 TO 15.0581 PRESSURE: 2210 -1613.62 -32.4692 0.505701 -32.4692 -1523.68 38.1393 0.505701 38.1393 -1602.89 GPRESSURE: 2210 -1598.08 -30.6233 5.34247 -35.0313 -1511.56 39.3779 0.954845 43.9943 -1588.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2210 3160.5166 4101.6927 5677.4396 13.0008 -109715.2667 6324.8607 0.0000 0.0000 0.0000 -90437.7562 0.0000 -90437.7562 -90437.7562 0.0000 -1580.0654 -1565.9525 389376.0663 -1580.0654 -1565.9525 PRESSURE: 2211 -1623.08 -32.8171 -0.454101 -32.8171 -1528.2 33.6446 -0.454101 33.6446 -1610.48 GPRESSURE: 2211 -1606.74 -30.5835 2.98211 -35.4479 -1513.04 36.747 -0.969946 42.0389 -1592.85 ENERGY: 2211 3163.0246 4102.2434 5677.2963 13.0773 -109720.5318 6325.1949 0.0000 0.0000 0.0000 -90439.6953 0.0000 -90439.6953 -90439.6953 0.0000 -1587.2527 -1570.8771 389376.0663 -1587.2527 -1570.8771 PRESSURE: 2212 -1652.81 -34.222 -2.62803 -34.222 -1547.53 24.7804 -2.62803 24.7804 -1635.43 GPRESSURE: 2212 -1624.95 -30.9096 -1.71191 -36.7025 -1516.54 31.5724 -4.76045 38.2788 -1602.4 ENERGY: 2212 3177.1476 4105.8144 5677.1054 13.3078 -109731.5598 6327.0213 0.0000 0.0000 0.0000 -90431.1633 0.0000 -90431.1633 -90431.1633 0.0000 -1611.9260 -1581.2983 389376.0663 -1611.9260 -1581.2983 LINE MINIMIZER BRACKET: DX 0.000541137 0.00108227 DU -1.93904 8.53199 DUDX -7439.79 219.774 15722.7 PRESSURE: 2213 -1621.99 -32.769 -0.39541 -32.769 -1527.56 34.0871 -0.39541 34.0871 -1609.56 GPRESSURE: 2213 -1605.88 -30.5777 3.17565 -35.3987 -1512.86 37.0028 -0.819242 42.2278 -1592.36 ENERGY: 2213 3162.6377 4102.1514 5677.3092 13.0686 -109719.9882 6325.1444 0.0000 0.0000 0.0000 -90439.6769 0.0000 -90439.6769 -90439.6769 0.0000 -1586.3697 -1570.3660 389376.0663 -1586.3697 -1570.3660 LINE MINIMIZER BRACKET: DX 5.41137e-05 0.00108227 DU -0.0183522 8.53199 DUDX -548.345 219.774 15722.7 PRESSURE: 2214 -1622.86 -32.8201 -0.438116 -32.8201 -1528.08 33.731 -0.438116 33.731 -1610.28 GPRESSURE: 2214 -1606.57 -30.5953 3.0249 -35.4511 -1513.02 36.797 -0.935546 42.0742 -1592.74 ENERGY: 2214 3162.9461 4102.2247 5677.2988 13.0756 -109720.4255 6325.1847 0.0000 0.0000 0.0000 -90439.6957 0.0000 -90439.6957 -90439.6957 0.0000 -1587.0771 -1570.7770 389376.0663 -1587.0771 -1570.7770 LINE MINIMIZER BRACKET: DX 4.34745e-05 1.06392e-05 DU -0.0187632 0.000411009 DUDX -548.345 68.6368 219.774 PRESSURE: 2215 -1622.78 -32.8121 -0.437795 -32.8121 -1528.03 33.7592 -0.437795 33.7592 -1610.21 GPRESSURE: 2215 -1606.51 -30.5911 3.03548 -35.4426 -1513 36.8096 -0.92813 42.0822 -1592.7 ENERGY: 2215 3162.9144 4102.2171 5677.2999 13.0749 -109720.3818 6325.1805 0.0000 0.0000 0.0000 -90439.6951 0.0000 -90439.6951 -90439.6951 0.0000 -1587.0055 -1570.7360 389376.0663 -1587.0055 -1570.7360 LINE MINIMIZER BRACKET: DX 4.34745e-06 1.06392e-05 DU -0.000577118 0.000411009 DUDX 7.02098 68.6368 219.774 PRESSURE: 2216 -1622.86 -32.8201 -0.438117 -32.8201 -1528.08 33.731 -0.438117 33.731 -1610.28 GPRESSURE: 2216 -1606.57 -30.5953 3.02489 -35.4511 -1513.02 36.797 -0.935548 42.0742 -1592.74 ENERGY: 2216 3162.9461 4102.2247 5677.2988 13.0756 -109720.4255 6325.1847 0.0000 0.0000 0.0000 -90439.6957 0.0000 -90439.6957 -90439.6957 0.0000 -1587.0771 -1570.7770 389376.0663 -1587.0771 -1570.7770 LINE MINIMIZER REDUCING GRADIENT FROM 14744.4 TO 14.7444 PRESSURE: 2217 -1601.65 -35.6175 -0.500092 -35.6175 -1511.82 35.049 -0.500092 35.049 -1598.51 GPRESSURE: 2217 -1596.55 -33.5856 2.52938 -38.0249 -1508.6 37.3146 -0.510302 42.8414 -1591.28 ENERGY: 2217 3157.8452 4098.8128 5677.1258 13.1931 -109717.1935 6324.5978 0.0000 0.0000 0.0000 -90445.6188 0.0000 -90445.6188 -90445.6188 0.0000 -1570.6607 -1565.4751 389376.0663 -1570.6607 -1565.4751 PRESSURE: 2218 -1584.01 -38.4792 -0.707855 -38.4792 -1499.19 36.1805 -0.707855 36.1805 -1590.05 GPRESSURE: 2218 -1586.84 -36.5524 1.95453 -40.5747 -1504.54 37.6654 -0.15552 43.4645 -1590.01 ENERGY: 2218 3155.7381 4096.2001 5676.9819 13.3230 -109714.2242 6324.3845 0.0000 0.0000 0.0000 -90447.5966 0.0000 -90447.5966 -90447.5966 0.0000 -1557.7468 -1560.4612 389376.0663 -1557.7468 -1560.4612 PRESSURE: 2219 -1558.84 -44.7117 -1.23204 -44.7117 -1484.27 38.2647 -1.23204 38.2647 -1582.06 GPRESSURE: 2219 -1567.68 -42.7265 0.895438 -45.944 -1497.03 38.2771 0.675067 44.6347 -1587.06 ENERGY: 2219 3160.5525 4093.3690 5676.7816 13.6193 -109708.3895 6325.1221 0.0000 0.0000 0.0000 -90438.9451 0.0000 -90438.9451 -90438.9451 0.0000 -1541.7248 -1550.5900 389376.0663 -1541.7248 -1550.5900 LINE MINIMIZER BRACKET: DX 0.000540502 0.001081 DU -1.97782 8.65153 DUDX -7215.12 345.863 15623.5 PRESSURE: 2220 -1585.57 -38.1776 -0.682908 -38.1776 -1500.28 36.0438 -0.682908 36.0438 -1590.75 GPRESSURE: 2220 -1587.75 -36.2435 2.01142 -40.3053 -1504.93 37.6058 -0.190325 43.3768 -1590.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2220 3155.8138 4096.4254 5676.9950 13.3094 -109714.4947 6324.3887 0.0000 0.0000 0.0000 -90447.5622 0.0000 -90447.5622 -90447.5622 0.0000 -1558.8661 -1560.9342 389376.0663 -1558.8661 -1560.9342 LINE MINIMIZER BRACKET: DX 5.40502e-05 0.001081 DU -0.0343471 8.65153 DUDX -412.036 345.863 15623.5 PRESSURE: 2221 -1584.28 -38.4158 -0.708282 -38.4158 -1499.37 36.1484 -0.708282 36.1484 -1590.17 GPRESSURE: 2221 -1587 -36.4872 1.95935 -40.517 -1504.6 37.6468 -0.166666 43.4415 -1590.02 ENERGY: 2221 3155.7492 4096.2392 5676.9842 13.3206 -109714.2690 6324.3850 0.0000 0.0000 0.0000 -90447.5907 0.0000 -90447.5907 -90447.5907 0.0000 -1557.9389 -1560.5415 389376.0663 -1557.9389 -1560.5415 LINE MINIMIZER BRACKET: DX 9.52481e-06 0.001081 DU -0.00585961 8.65153 DUDX 212.151 345.863 15623.5 PRESSURE: 2222 -1584.01 -38.4792 -0.707855 -38.4792 -1499.19 36.1805 -0.707855 36.1805 -1590.05 GPRESSURE: 2222 -1586.84 -36.5524 1.95453 -40.5747 -1504.54 37.6654 -0.15552 43.4645 -1590.01 ENERGY: 2222 3155.7381 4096.2001 5676.9819 13.3230 -109714.2242 6324.3845 0.0000 0.0000 0.0000 -90447.5966 0.0000 -90447.5966 -90447.5966 0.0000 -1557.7468 -1560.4612 389376.0663 -1557.7468 -1560.4612 LINE MINIMIZER REDUCING GRADIENT FROM 13785 TO 13.785 PRESSURE: 2223 -1587.75 -40.9846 -3.83641 -40.9846 -1496.91 37.7685 -3.83641 37.7685 -1583.22 GPRESSURE: 2223 -1593.21 -37.7249 -0.823527 -41.3853 -1503.62 38.6084 -1.82788 44.2733 -1586.46 ENERGY: 2223 3154.1596 4093.4054 5676.8763 13.3421 -109714.7262 6323.8484 0.0000 0.0000 0.0000 -90453.0944 0.0000 -90453.0944 -90453.0944 0.0000 -1555.9589 -1561.0985 389376.0663 -1555.9589 -1561.0985 PRESSURE: 2224 -1594.8 -43.6873 -7.01135 -43.6873 -1497.95 39.237 -7.01135 39.237 -1579.51 GPRESSURE: 2224 -1599.76 -39.0155 -3.59671 -42.3191 -1502.92 39.4664 -3.47456 45.0092 -1583.07 ENERGY: 2224 3155.6616 4091.3387 5676.7990 13.3728 -109715.3838 6323.6736 0.0000 0.0000 0.0000 -90454.5381 0.0000 -90454.5381 -90454.5381 0.0000 -1557.4176 -1561.9168 389376.0663 -1557.4176 -1561.9168 PRESSURE: 2225 -1619.06 -49.4009 -13.2383 -49.4009 -1509.37 42.2248 -13.2383 42.2248 -1581.18 GPRESSURE: 2225 -1613.59 -41.6601 -8.853 -44.3011 -1501.62 41.3443 -6.44421 46.6749 -1576.45 ENERGY: 2225 3167.9242 4089.3927 5676.7285 13.4694 -109716.9845 6324.4532 0.0000 0.0000 0.0000 -90445.0165 0.0000 -90445.0165 -90445.0165 0.0000 -1569.8698 -1563.8864 389376.0663 -1569.8698 -1563.8864 LINE MINIMIZER BRACKET: DX 0.00054884 0.00109768 DU -1.44371 9.52161 DUDX -6348.08 1112.23 16153 PRESSURE: 2226 -1593.59 -43.2732 -6.53026 -43.2732 -1497.62 39.0152 -6.53026 39.0152 -1579.89 GPRESSURE: 2226 -1598.81 -38.8169 -3.17925 -42.1737 -1503.05 39.3349 -3.22511 44.8922 -1583.6 ENERGY: 2226 3155.2435 4091.5997 5676.8087 13.3675 -109715.3155 6323.6763 0.0000 0.0000 0.0000 -90454.6197 0.0000 -90454.6197 -90454.6197 0.0000 -1557.0347 -1561.8226 389376.0663 -1557.0347 -1561.8226 LINE MINIMIZER BRACKET: DX 0.00046729 8.15503e-05 DU -1.52536 0.0816459 DUDX -6348.08 1.41837 1112.23 LINE MINIMIZER REDUCING GRADIENT FROM 12627.6 TO 12.6276 PRESSURE: 2227 -1594.31 -42.4789 -5.80835 -42.4789 -1506.65 40.6315 -5.80835 40.6315 -1590.94 GPRESSURE: 2227 -1591.12 -37.8394 -2.79655 -41.0028 -1501.09 40.8545 -2.19273 46.5319 -1583.94 ENERGY: 2227 3158.7471 4089.6872 5676.6771 13.2784 -109721.8045 6323.4910 0.0000 0.0000 0.0000 -90459.9237 0.0000 -90459.9237 -90459.9237 0.0000 -1563.9679 -1558.7183 389376.0663 -1563.9679 -1558.7183 PRESSURE: 2228 -1598.16 -41.7879 -5.19649 -41.7879 -1518.58 42.2147 -5.19649 42.2147 -1604.82 GPRESSURE: 2228 -1583.76 -36.8838 -2.46135 -39.88 -1499.32 42.3734 -1.20836 48.1846 -1584.43 ENERGY: 2228 3164.9120 4088.5209 5676.5754 13.2151 -109728.4886 6323.6377 0.0000 0.0000 0.0000 -90461.6275 0.0000 -90461.6275 -90461.6275 0.0000 -1573.8516 -1555.8369 389376.0663 -1573.8516 -1555.8369 PRESSURE: 2229 -1614.86 -40.6873 -3.92716 -40.6873 -1551.04 45.1637 -3.92716 45.1637 -1640.76 GPRESSURE: 2229 -1569.72 -35.042 -1.58958 -37.708 -1496.23 45.2944 1.02676 51.3899 -1585.53 ENERGY: 2229 3185.2299 4088.4293 5676.4606 13.1641 -109742.2159 6324.9651 0.0000 0.0000 0.0000 -90453.9669 0.0000 -90453.9669 -90453.9669 0.0000 -1602.2225 -1550.4938 389376.0663 -1602.2225 -1550.4938 LINE MINIMIZER BRACKET: DX 0.000574026 0.00114805 DU -1.70379 7.6606 DUDX -6213.18 214.76 13147 PRESSURE: 2230 -1597.65 -41.8416 -5.27291 -41.8416 -1517.29 42.0702 -5.27291 42.0702 -1603.32 GPRESSURE: 2230 -1584.5 -36.966 -2.51264 -39.9797 -1499.52 42.2352 -1.3263 48.0306 -1584.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2230 3164.1758 4088.6039 5676.5842 13.2203 -109727.8341 6323.6078 0.0000 0.0000 0.0000 -90461.6421 0.0000 -90461.6421 -90461.6421 0.0000 -1572.7532 -1556.1371 389376.0663 -1572.7532 -1556.1371 LINE MINIMIZER BRACKET: DX 0.000516623 5.74026e-05 DU -1.71834 0.0145476 DUDX -6213.18 -429.033 214.76 PRESSURE: 2231 -1597.81 -41.83 -5.25417 -41.83 -1517.68 42.1073 -5.25417 42.1073 -1603.77 GPRESSURE: 2231 -1584.27 -36.9457 -2.50121 -39.9543 -1499.45 42.2707 -1.29504 48.0704 -1584.39 ENERGY: 2231 3164.4044 4088.5770 5676.5814 13.2186 -109728.0312 6323.6168 0.0000 0.0000 0.0000 -90461.6329 0.0000 -90461.6329 -90461.6329 0.0000 -1573.0868 -1556.0335 389376.0663 -1573.0868 -1556.0335 LINE MINIMIZER BRACKET: DX 0.000516623 1.80431e-05 DU -1.71834 0.00916497 DUDX -6213.18 -429.033 -226.707 PRESSURE: 2232 -1597.65 -41.8416 -5.27291 -41.8416 -1517.29 42.0702 -5.27291 42.0702 -1603.32 GPRESSURE: 2232 -1584.5 -36.966 -2.51264 -39.9797 -1499.52 42.2352 -1.3263 48.0305 -1584.39 ENERGY: 2232 3164.1758 4088.6039 5676.5842 13.2203 -109727.8342 6323.6078 0.0000 0.0000 0.0000 -90461.6421 0.0000 -90461.6421 -90461.6421 0.0000 -1572.7532 -1556.1371 389376.0663 -1572.7532 -1556.1371 LINE MINIMIZER REDUCING GRADIENT FROM 12793.6 TO 12.7936 PRESSURE: 2233 -1610.1 -42.2099 -5.79047 -42.2099 -1526.44 45.4598 -5.79047 45.4598 -1604.5 GPRESSURE: 2233 -1592.32 -37.0904 -3.79273 -40.4761 -1505.82 46.236 -2.50387 51.8721 -1583.3 ENERGY: 2233 3165.5697 4087.5352 5676.5160 13.1483 -109733.7165 6323.7237 0.0000 0.0000 0.0000 -90467.2237 0.0000 -90467.2237 -90467.2237 0.0000 -1580.3473 -1560.4776 389376.0663 -1580.3473 -1560.4776 PRESSURE: 2234 -1625.35 -42.6379 -6.29003 -42.6379 -1538.32 48.8217 -6.29003 48.8217 -1608.23 GPRESSURE: 2234 -1600.2 -37.2335 -5.0128 -40.9925 -1512.2 50.2417 -3.61293 55.7318 -1582.17 ENERGY: 2234 3169.5647 4087.1386 5676.4773 13.0992 -109739.6125 6324.1726 0.0000 0.0000 0.0000 -90469.1601 0.0000 -90469.1601 -90469.1601 0.0000 -1590.6346 -1564.8553 389376.0663 -1590.6346 -1564.8553 PRESSURE: 2235 -1664.53 -43.4147 -7.39331 -43.4147 -1570.66 55.1689 -7.39331 55.1689 -1624.16 GPRESSURE: 2235 -1616.45 -37.3242 -7.4382 -41.8699 -1525.62 57.9705 -5.77504 63.2069 -1580.54 ENERGY: 2235 3185.3954 4088.3627 5676.4878 13.0700 -109751.9651 6326.1044 0.0000 0.0000 0.0000 -90462.5448 0.0000 -90462.5448 -90462.5448 0.0000 -1619.7832 -1574.2057 389376.0663 -1619.7832 -1574.2057 LINE MINIMIZER BRACKET: DX 0.000572665 0.00114533 DU -1.93644 6.61532 DUDX -6604.53 -390.3 12156.3 PRESSURE: 2236 -1628.79 -42.7149 -6.3861 -42.7149 -1541 49.4441 -6.3861 49.4441 -1609.35 GPRESSURE: 2236 -1601.84 -37.2502 -5.24766 -41.0845 -1513.46 50.9955 -3.82352 56.4602 -1582 ENERGY: 2236 3170.6765 4087.1400 5676.4731 13.0921 -109740.8257 6324.3031 0.0000 0.0000 0.0000 -90469.1409 0.0000 -90469.1409 -90469.1409 0.0000 -1593.0469 -1565.7682 389376.0663 -1593.0469 -1565.7682 LINE MINIMIZER BRACKET: DX 0.000572665 0.000114533 DU -1.93644 0.0191577 DUDX -6604.53 -390.3 856.572 PRESSURE: 2237 -1626.55 -42.6605 -6.329 -42.6605 -1539.21 49.0455 -6.329 49.0455 -1608.6 GPRESSURE: 2237 -1600.79 -37.2355 -5.10013 -41.0201 -1512.6 50.5127 -3.69179 55.9931 -1582.1 ENERGY: 2237 3169.9420 4087.1361 5676.4757 13.0966 -109740.0260 6324.2167 0.0000 0.0000 0.0000 -90469.1590 0.0000 -90469.1590 -90469.1590 0.0000 -1591.4556 -1565.1638 389376.0663 -1591.4556 -1565.1638 LINE MINIMIZER BRACKET: DX 0.000572665 4.00868e-05 DU -1.93644 0.0011307 DUDX -6604.53 -390.3 45.8719 PRESSURE: 2238 -1625.92 -42.6582 -6.3115 -42.6582 -1538.75 48.9159 -6.3115 48.9159 -1608.41 GPRESSURE: 2238 -1600.49 -37.2437 -5.05665 -41.0153 -1512.41 50.3585 -3.65313 55.8441 -1582.14 ENERGY: 2238 3169.7391 4087.1370 5676.4765 13.0979 -109739.8172 6324.1930 0.0000 0.0000 0.0000 -90469.1737 0.0000 -90469.1737 -90469.1737 0.0000 -1591.0276 -1565.0109 389376.0663 -1591.0276 -1565.0109 LINE MINIMIZER BRACKET: DX 1.86925e-05 2.13943e-05 DU -0.0135905 0.0147212 DUDX -390.3 -187.1 45.8719 PRESSURE: 2239 -1625.99 -42.6582 -6.31502 -42.6582 -1538.81 48.9268 -6.31502 48.9268 -1608.43 GPRESSURE: 2239 -1600.51 -37.2425 -5.06291 -41.0154 -1512.43 50.372 -3.65901 55.8569 -1582.13 ENERGY: 2239 3169.7606 4087.1369 5676.4764 13.0978 -109739.8392 6324.1955 0.0000 0.0000 0.0000 -90469.1720 0.0000 -90469.1720 -90469.1720 0.0000 -1591.0729 -1565.0269 389376.0663 -1591.0729 -1565.0269 LINE MINIMIZER BRACKET: DX 1.86925e-05 2.28686e-06 DU -0.0135905 0.00167612 DUDX -390.3 -187.1 -162.199 PRESSURE: 2240 -1625.92 -42.6582 -6.3115 -42.6582 -1538.75 48.9159 -6.3115 48.9159 -1608.41 GPRESSURE: 2240 -1600.49 -37.2437 -5.05665 -41.0153 -1512.41 50.3585 -3.65313 55.8441 -1582.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2240 3169.7391 4087.1370 5676.4765 13.0979 -109739.8172 6324.1930 0.0000 0.0000 0.0000 -90469.1737 0.0000 -90469.1737 -90469.1737 0.0000 -1591.0276 -1565.0109 389376.0663 -1591.0276 -1565.0109 LINE MINIMIZER REDUCING GRADIENT FROM 13592.6 TO 13.5926 PRESSURE: 2241 -1619.75 -44.4796 -7.89091 -44.4796 -1532.62 45.6808 -7.89091 45.6808 -1600.29 GPRESSURE: 2241 -1599.33 -37.0917 -6.59778 -39.7989 -1512.35 48.2178 -5.61589 52.1766 -1582.74 ENERGY: 2241 3165.6878 4086.3759 5676.4237 13.0811 -109740.1855 6323.6956 0.0000 0.0000 0.0000 -90474.9213 0.0000 -90474.9213 -90474.9213 0.0000 -1584.2209 -1564.8070 389376.0663 -1584.2209 -1564.8070 PRESSURE: 2242 -1616.42 -46.2851 -9.51832 -46.2851 -1529.55 42.2779 -9.51832 42.2779 -1594.97 GPRESSURE: 2242 -1598.1 -36.8886 -8.1377 -38.5427 -1512.47 45.9559 -7.5684 48.4096 -1583.32 ENERGY: 2242 3164.1451 4086.3096 5676.3944 13.0731 -109740.6059 6323.5593 0.0000 0.0000 0.0000 -90477.1246 0.0000 -90477.1246 -90477.1246 0.0000 -1580.3127 -1564.6292 389376.0663 -1580.3127 -1564.6292 PRESSURE: 2243 -1618.74 -49.8665 -12.8226 -49.8665 -1531.97 35.2982 -12.8226 35.2982 -1593 GPRESSURE: 2243 -1595.77 -36.3504 -11.1224 -35.9276 -1512.65 41.4279 -11.3421 40.8722 -1584.69 ENERGY: 2243 3168.6210 4088.2691 5676.4060 13.0835 -109741.6758 6324.4074 0.0000 0.0000 0.0000 -90470.8887 0.0000 -90470.8887 -90470.8887 0.0000 -1581.2373 -1564.3689 389376.0663 -1581.2373 -1564.3689 LINE MINIMIZER BRACKET: DX 0.000545209 0.00109042 DU -2.20329 6.23583 DUDX -7227.56 -832.801 12096.6 PRESSURE: 2244 -1616.11 -46.6576 -9.87526 -46.6576 -1529.27 41.6146 -9.87526 41.6146 -1594.29 GPRESSURE: 2244 -1597.85 -36.8573 -8.47461 -38.302 -1512.49 45.5309 -7.98191 47.6811 -1583.48 ENERGY: 2244 3164.1381 4086.3798 5676.3914 13.0725 -109740.7066 6323.5761 0.0000 0.0000 0.0000 -90477.1486 0.0000 -90477.1486 -90477.1486 0.0000 -1579.8884 -1564.6065 389376.0663 -1579.8884 -1564.6065 LINE MINIMIZER BRACKET: DX 0.000109042 0.000981377 DU -0.0240404 6.25987 DUDX -832.801 451.424 12096.6 PRESSURE: 2245 -1616.23 -46.5327 -9.75868 -46.5327 -1529.38 41.8468 -9.75868 41.8468 -1594.53 GPRESSURE: 2245 -1597.97 -36.8673 -8.36553 -38.3833 -1512.51 45.682 -7.84676 47.9359 -1583.45 ENERGY: 2245 3164.1292 4086.3531 5676.3923 13.0727 -109740.7020 6323.5688 0.0000 0.0000 0.0000 -90477.1859 0.0000 -90477.1859 -90477.1859 0.0000 -1580.0473 -1564.6434 389376.0663 -1580.0473 -1564.6434 LINE MINIMIZER BRACKET: DX 7.2411e-05 3.66309e-05 DU -0.0613727 0.0373323 DUDX -832.801 19.9721 451.424 PRESSURE: 2246 -1616.23 -46.5036 -9.73598 -46.5036 -1529.39 41.8907 -9.73598 41.8907 -1594.56 GPRESSURE: 2246 -1597.96 -36.8658 -8.34436 -38.3949 -1512.5 45.71 -7.8203 47.9837 -1583.43 ENERGY: 2246 3164.1288 4086.3482 5676.3925 13.0727 -109740.6813 6323.5676 0.0000 0.0000 0.0000 -90477.1716 0.0000 -90477.1716 -90477.1716 0.0000 -1580.0606 -1564.6313 389376.0663 -1580.0606 -1564.6313 LINE MINIMIZER BRACKET: DX 7.2411e-06 3.66309e-05 DU -0.0143534 0.0373323 DUDX -65.3197 19.9721 451.424 PRESSURE: 2247 -1616.23 -46.5289 -9.75805 -46.5289 -1529.38 41.8506 -9.75805 41.8506 -1594.53 GPRESSURE: 2247 -1597.97 -36.8663 -8.36497 -38.3835 -1512.51 45.6843 -7.84579 47.9402 -1583.45 ENERGY: 2247 3164.1292 4086.3526 5676.3923 13.0727 -109740.6998 6323.5687 0.0000 0.0000 0.0000 -90477.1844 0.0000 -90477.1844 -90477.1844 0.0000 -1580.0486 -1564.6421 389376.0663 -1580.0486 -1564.6421 LINE MINIMIZER BRACKET: DX 7.2411e-07 3.66309e-05 DU -0.00153262 0.0373323 DUDX 11.4535 19.9721 451.424 PRESSURE: 2248 -1616.23 -46.5327 -9.75868 -46.5327 -1529.38 41.8468 -9.75868 41.8468 -1594.53 GPRESSURE: 2248 -1597.97 -36.8673 -8.36552 -38.3833 -1512.51 45.682 -7.84676 47.9359 -1583.45 ENERGY: 2248 3164.1292 4086.3531 5676.3923 13.0727 -109740.7020 6323.5688 0.0000 0.0000 0.0000 -90477.1859 0.0000 -90477.1859 -90477.1859 0.0000 -1580.0473 -1564.6434 389376.0663 -1580.0473 -1564.6434 LINE MINIMIZER REDUCING GRADIENT FROM 13833.5 TO 13.8335 PRESSURE: 2249 -1607.21 -47.0141 -9.44868 -47.0141 -1523 47.8226 -9.44868 47.8226 -1592.46 GPRESSURE: 2249 -1595.19 -39.2245 -7.51324 -39.7437 -1509.99 50.8205 -7.40062 51.2262 -1585.55 ENERGY: 2249 3160.4419 4086.6256 5676.3230 13.0913 -109742.3041 6323.1670 0.0000 0.0000 0.0000 -90482.6554 0.0000 -90482.6554 -90482.6554 0.0000 -1574.2208 -1563.5769 389376.0663 -1574.2208 -1563.5769 PRESSURE: 2250 -1601.37 -47.5768 -9.11939 -47.5768 -1519.88 53.6527 -9.11939 53.6527 -1593.46 GPRESSURE: 2250 -1592.58 -41.642 -6.59562 -41.1772 -1507.77 55.882 -6.89493 54.4507 -1587.78 TIMING: 2250 CPU: 370.616, 0.164764/step Wall: 370.616, 0.164764/step, 0.0800937 hours remaining, 2581.566406 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: 2250 3159.2364 4087.6303 5676.2790 13.1257 -109744.1564 6323.1492 0.0000 0.0000 0.0000 -90484.7358 0.0000 -90484.7358 -90484.7358 0.0000 -1571.5683 -1562.7100 389376.0663 -1571.5683 -1562.7100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250 WRITING COORDINATES TO DCD FILE AT STEP 2250 WRITING COORDINATES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART COORDINATES The last position output (seq=2250) takes 0.053 seconds, 2582.363 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2251 -1599.14 -48.8411 -8.55662 -48.8411 -1522.9 65.1003 -8.55662 65.1003 -1603.92 GPRESSURE: 2251 -1587.76 -46.5547 -4.74233 -44.1819 -1503.71 65.9503 -5.83976 60.8783 -1591.83 ENERGY: 2251 3164.2904 4091.8323 5676.2668 13.2417 -109748.1701 6324.3050 0.0000 0.0000 0.0000 -90478.2339 0.0000 -90478.2339 -90478.2339 0.0000 -1575.3235 -1561.1013 389376.0663 -1575.3235 -1561.1013 LINE MINIMIZER BRACKET: DX 0.000532257 0.00106451 DU -2.0804 6.50186 DUDX -7222.75 -594.217 12766 PRESSURE: 2252 -1600.66 -47.7152 -9.05958 -47.7152 -1519.64 54.8247 -9.05958 54.8247 -1593.96 GPRESSURE: 2252 -1592.16 -42.1496 -6.41165 -41.4916 -1507.36 56.9063 -6.79343 55.1102 -1588.17 ENERGY: 2252 3159.2933 4087.9190 5676.2732 13.1345 -109744.5614 6323.1926 0.0000 0.0000 0.0000 -90484.7488 0.0000 -90484.7488 -90484.7488 0.0000 -1571.4227 -1562.5645 389376.0663 -1571.4227 -1562.5645 LINE MINIMIZER BRACKET: DX 0.000106451 0.000958063 DU -0.0129717 6.51483 DUDX -594.217 734.68 12766 PRESSURE: 2253 -1600.98 -47.6662 -9.08808 -47.6662 -1519.73 54.324 -9.08808 54.324 -1593.76 GPRESSURE: 2253 -1592.37 -41.9424 -6.49396 -41.3664 -1507.53 56.4682 -6.84113 54.8285 -1588.03 ENERGY: 2253 3159.2567 4087.7916 5676.2755 13.1307 -109744.4074 6323.1721 0.0000 0.0000 0.0000 -90484.7808 0.0000 -90484.7808 -90484.7808 0.0000 -1571.4904 -1562.6462 389376.0663 -1571.4904 -1562.6462 LINE MINIMIZER BRACKET: DX 6.07979e-05 4.56535e-05 DU -0.0449787 0.032007 DUDX -594.217 164.483 734.68 PRESSURE: 2254 -1601.04 -47.6563 -9.09021 -47.6563 -1519.73 54.2555 -9.09021 54.2555 -1593.73 GPRESSURE: 2254 -1592.41 -41.911 -6.50276 -41.347 -1507.54 56.4083 -6.84554 54.7893 -1588.01 ENERGY: 2254 3159.2532 4087.7750 5676.2759 13.1302 -109744.3851 6323.1695 0.0000 0.0000 0.0000 -90484.7812 0.0000 -90484.7812 -90484.7812 0.0000 -1571.4993 -1562.6555 389376.0663 -1571.4993 -1562.6555 LINE MINIMIZER BRACKET: DX 5.47181e-05 6.07979e-06 DU -0.0454585 0.000479815 DUDX -594.217 88.5639 164.483 PRESSURE: 2255 -1601.08 -47.6471 -9.0949 -47.6471 -1519.74 54.1976 -9.0949 54.1976 -1593.71 GPRESSURE: 2255 -1592.44 -41.8828 -6.51462 -41.3284 -1507.56 56.3582 -6.85247 54.7576 -1587.99 ENERGY: 2255 3159.2504 4087.7602 5676.2762 13.1297 -109744.3684 6323.1673 0.0000 0.0000 0.0000 -90484.7846 0.0000 -90484.7846 -90484.7846 0.0000 -1571.5110 -1562.6672 389376.0663 -1571.5110 -1562.6672 LINE MINIMIZER BRACKET: DX 4.92463e-05 5.47181e-06 DU -0.0488503 0.00339185 DUDX -594.217 20.2335 88.5639 PRESSURE: 2256 -1601.11 -47.6344 -9.08888 -47.6344 -1519.75 54.1403 -9.08888 54.1403 -1593.69 GPRESSURE: 2256 -1592.46 -41.8535 -6.51478 -41.3073 -1507.59 56.3079 -6.84788 54.7246 -1587.98 ENERGY: 2256 3159.2480 4087.7469 5676.2764 13.1293 -109744.3491 6323.1654 0.0000 0.0000 0.0000 -90484.7831 0.0000 -90484.7831 -90484.7831 0.0000 -1571.5175 -1562.6735 389376.0663 -1571.5175 -1562.6735 LINE MINIMIZER BRACKET: DX 4.92463e-06 5.47181e-06 DU -0.00157184 0.00339185 DUDX -41.2774 20.2335 88.5639 PRESSURE: 2257 -1601.08 -47.6455 -9.09361 -47.6455 -1519.74 54.1923 -9.09361 54.1923 -1593.71 GPRESSURE: 2257 -1592.44 -41.8799 -6.51409 -41.326 -1507.56 56.3534 -6.85149 54.7548 -1587.99 ENERGY: 2257 3159.2501 4087.7589 5676.2762 13.1297 -109744.3659 6323.1671 0.0000 0.0000 0.0000 -90484.7839 0.0000 -90484.7839 -90484.7839 0.0000 -1571.5110 -1562.6672 389376.0663 -1571.5110 -1562.6672 LINE MINIMIZER BRACKET: DX 4.92463e-07 5.47181e-06 DU -0.000733903 0.00339185 DUDX 14.0918 20.2335 88.5639 PRESSURE: 2258 -1601.08 -47.6471 -9.0949 -47.6471 -1519.74 54.1976 -9.0949 54.1976 -1593.71 GPRESSURE: 2258 -1592.44 -41.8828 -6.51462 -41.3284 -1507.56 56.3582 -6.85246 54.7576 -1587.99 ENERGY: 2258 3159.2504 4087.7602 5676.2762 13.1297 -109744.3684 6323.1673 0.0000 0.0000 0.0000 -90484.7846 0.0000 -90484.7846 -90484.7846 0.0000 -1571.5110 -1562.6672 389376.0663 -1571.5110 -1562.6672 LINE MINIMIZER REDUCING GRADIENT FROM 13371.3 TO 13.3713 PRESSURE: 2259 -1613.71 -42.8911 -9.98909 -42.8911 -1526.78 55.6738 -9.98909 55.6738 -1593.46 GPRESSURE: 2259 -1602.58 -38.3105 -9.29359 -38.4359 -1511.41 58.0107 -9.0573 55.5347 -1586.77 ENERGY: 2259 3160.1182 4089.9162 5676.1981 13.1929 -109753.0387 6323.4278 0.0000 0.0000 0.0000 -90490.1855 0.0000 -90490.1855 -90490.1855 0.0000 -1577.9809 -1566.9186 389376.0663 -1577.9809 -1566.9186 PRESSURE: 2260 -1629.37 -38.1745 -10.9238 -38.1745 -1536.69 57.1147 -10.9238 57.1147 -1596.08 GPRESSURE: 2260 -1612.81 -34.7805 -12.1064 -35.5869 -1515.28 59.6654 -11.277 56.3357 -1585.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2260 3163.4617 4092.8438 5676.1480 13.2785 -109761.7936 6324.0482 0.0000 0.0000 0.0000 -90492.0133 0.0000 -90492.0133 -90492.0133 0.0000 -1587.3784 -1571.2188 389376.0663 -1587.3784 -1571.2188 PRESSURE: 2261 -1670.1 -28.7784 -12.8119 -28.7784 -1565.48 59.9312 -12.8119 59.9312 -1610.08 GPRESSURE: 2261 -1633.94 -27.7537 -17.7064 -29.9541 -1523.42 62.9765 -15.662 57.9807 -1583.41 ENERGY: 2261 3177.5815 4101.0246 5676.1313 13.5180 -109779.8464 6326.4040 0.0000 0.0000 0.0000 -90485.1870 0.0000 -90485.1870 -90485.1870 0.0000 -1615.2205 -1580.2548 389376.0663 -1615.2205 -1580.2548 LINE MINIMIZER BRACKET: DX 0.00053704 0.00107408 DU -1.82775 6.82624 DUDX -6782.84 -177.546 13130.8 PRESSURE: 2262 -1632.85 -37.2005 -11.1059 -37.2005 -1539.03 57.4453 -11.1059 57.4453 -1596.91 GPRESSURE: 2262 -1614.86 -34.0434 -12.6626 -34.9848 -1516.06 60.038 -11.7109 56.5419 -1585.3 ENERGY: 2262 3164.4274 4093.5222 5676.1413 13.2984 -109763.5418 6324.2162 0.0000 0.0000 0.0000 -90491.9363 0.0000 -90491.9363 -90491.9363 0.0000 -1589.5959 -1572.0726 389376.0663 -1589.5959 -1572.0726 LINE MINIMIZER BRACKET: DX 0.00053704 0.000107408 DU -1.82775 0.0769746 DUDX -6782.84 -177.546 1146.48 PRESSURE: 2263 -1629.72 -38.0709 -10.9328 -38.0709 -1536.92 57.1504 -10.9328 57.1504 -1596.16 GPRESSURE: 2263 -1613.03 -34.7006 -12.1534 -35.5202 -1515.36 59.7052 -11.3109 56.358 -1585.55 ENERGY: 2263 3163.5538 4092.9103 5676.1473 13.2805 -109761.9751 6324.0644 0.0000 0.0000 0.0000 -90492.0189 0.0000 -90492.0189 -90492.0189 0.0000 -1587.6016 -1571.3105 389376.0663 -1587.6016 -1571.3105 LINE MINIMIZER BRACKET: DX 1.07408e-05 9.66673e-05 DU -0.00558568 0.0825603 DUDX -177.546 -45.1516 1146.48 PRESSURE: 2264 -1630.03 -37.9853 -10.9512 -37.9853 -1537.14 57.194 -10.9512 57.194 -1596.23 GPRESSURE: 2264 -1613.22 -34.637 -12.2051 -35.4679 -1515.44 59.7527 -11.3521 56.39 -1585.52 ENERGY: 2264 3163.6376 4092.9703 5676.1466 13.2822 -109762.1356 6324.0790 0.0000 0.0000 0.0000 -90492.0198 0.0000 -90492.0198 -90492.0198 0.0000 -1587.8007 -1571.3906 389376.0663 -1587.8007 -1571.3906 LINE MINIMIZER BRACKET: DX 9.66673e-06 8.70006e-05 DU -0.000945395 0.0835057 DUDX -45.1516 73.9864 1146.48 PRESSURE: 2265 -1629.97 -38.0075 -10.9475 -38.0075 -1537.09 57.1885 -10.9475 57.1885 -1596.22 GPRESSURE: 2265 -1613.18 -34.6545 -12.1942 -35.4829 -1515.42 59.7465 -11.3437 56.3868 -1585.53 ENERGY: 2265 3163.6195 4092.9574 5676.1468 13.2819 -109762.1030 6324.0758 0.0000 0.0000 0.0000 -90492.0217 0.0000 -90492.0217 -90492.0217 0.0000 -1587.7598 -1571.3755 389376.0663 -1587.7598 -1571.3755 LINE MINIMIZER BRACKET: DX 7.58504e-06 2.08169e-06 DU -0.00283988 0.00189448 DUDX -45.1516 48.3309 73.9864 PRESSURE: 2266 -1629.94 -38.0181 -10.947 -38.0181 -1537.07 57.185 -10.947 57.185 -1596.21 GPRESSURE: 2266 -1613.16 -34.6633 -12.1912 -35.4909 -1515.41 59.7428 -11.3414 56.3842 -1585.53 ENERGY: 2266 3163.6129 4092.9527 5676.1468 13.2817 -109762.0876 6324.0747 0.0000 0.0000 0.0000 -90492.0188 0.0000 -90492.0188 -90492.0188 0.0000 -1587.7414 -1571.3664 389376.0663 -1587.7414 -1571.3664 LINE MINIMIZER BRACKET: DX 7.58504e-07 2.08169e-06 DU -0.00286237 0.00189448 DUDX 38.9911 48.3309 73.9864 PRESSURE: 2267 -1629.97 -38.0075 -10.9475 -38.0075 -1537.09 57.1885 -10.9475 57.1885 -1596.22 GPRESSURE: 2267 -1613.18 -34.6545 -12.1942 -35.4829 -1515.42 59.7465 -11.3437 56.3868 -1585.53 ENERGY: 2267 3163.6195 4092.9574 5676.1468 13.2819 -109762.1030 6324.0758 0.0000 0.0000 0.0000 -90492.0217 0.0000 -90492.0217 -90492.0217 0.0000 -1587.7598 -1571.3755 389376.0663 -1587.7598 -1571.3755 LINE MINIMIZER REDUCING GRADIENT FROM 12311.5 TO 12.3115 PRESSURE: 2268 -1618.24 -36.6699 -9.49631 -36.6699 -1536.31 52.9245 -9.49631 52.9245 -1601.55 GPRESSURE: 2268 -1602.32 -33.6418 -11.1352 -35.3475 -1517.88 56.8118 -9.47721 53.2602 -1589.11 ENERGY: 2268 3163.0236 4094.8640 5676.0651 13.3800 -109768.4950 6324.2439 0.0000 0.0000 0.0000 -90496.9184 0.0000 -90496.9184 -90496.9184 0.0000 -1585.3646 -1569.7703 389376.0663 -1585.3646 -1569.7703 PRESSURE: 2269 -1609.5 -35.1886 -8.0965 -35.1886 -1538.44 48.5541 -8.0965 48.5541 -1609.65 GPRESSURE: 2269 -1591.77 -32.4715 -10.1218 -35.0637 -1520.66 53.8099 -7.65096 50.0757 -1592.89 ENERGY: 2269 3165.2360 4097.5035 5676.0100 13.4974 -109775.1099 6324.7427 0.0000 0.0000 0.0000 -90498.1203 0.0000 -90498.1203 -90498.1203 0.0000 -1585.8629 -1568.4417 389376.0663 -1585.8629 -1568.4417 PRESSURE: 2270 -1600.32 -32.4483 -5.14121 -32.4483 -1550.64 39.5816 -5.14121 39.5816 -1633.98 GPRESSURE: 2270 -1570.94 -30.3655 -7.8934 -34.7448 -1526.38 47.6401 -3.78665 43.5997 -1600.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2270 3178.1064 4104.9793 5675.9791 13.7882 -109788.4663 6326.7640 0.0000 0.0000 0.0000 -90488.8492 0.0000 -90488.8492 -90488.8492 0.0000 -1594.9800 -1566.0413 389376.0663 -1594.9800 -1566.0413 LINE MINIMIZER BRACKET: DX 0.00055366 0.00110732 DU -1.20193 9.27107 DUDX -5427.48 1472.63 15360.3 PRESSURE: 2271 -1610.99 -35.4625 -8.37751 -35.4625 -1537.76 49.4285 -8.37751 49.4285 -1607.8 GPRESSURE: 2271 -1593.84 -32.6824 -10.3262 -35.0953 -1520.06 54.4054 -8.02027 50.71 -1592.12 ENERGY: 2271 3164.5624 4096.9111 5676.0190 13.4722 -109773.7414 6324.6148 0.0000 0.0000 0.0000 -90498.1620 0.0000 -90498.1620 -90498.1620 0.0000 -1585.5156 -1568.6735 389376.0663 -1585.5156 -1568.6735 LINE MINIMIZER BRACKET: DX 0.000441771 0.000111889 DU -1.24363 0.0416998 DUDX -5427.48 76.4153 1472.63 PRESSURE: 2272 -1611.62 -35.5894 -8.49819 -35.5894 -1537.51 49.7557 -8.49819 49.7557 -1607.1 GPRESSURE: 2272 -1594.67 -32.785 -10.4162 -35.1276 -1519.82 54.6229 -8.17433 50.9424 -1591.82 ENERGY: 2272 3164.3280 4096.6854 5676.0228 13.4624 -109773.2036 6324.5682 0.0000 0.0000 0.0000 -90498.1368 0.0000 -90498.1368 -90498.1368 0.0000 -1585.4109 -1568.7690 389376.0663 -1585.4109 -1568.7690 LINE MINIMIZER BRACKET: DX 4.41771e-05 0.000111889 DU -0.0251909 0.0416998 DUDX -474.644 76.4153 1472.63 PRESSURE: 2273 -1611.07 -35.477 -8.38835 -35.477 -1537.74 49.4611 -8.38835 49.4611 -1607.73 GPRESSURE: 2273 -1593.94 -32.6946 -10.334 -35.1006 -1520.04 54.4276 -8.03401 50.7328 -1592.1 ENERGY: 2273 3164.5381 4096.8883 5676.0194 13.4712 -109773.6964 6324.6101 0.0000 0.0000 0.0000 -90498.1694 0.0000 -90498.1694 -90498.1694 0.0000 -1585.5130 -1568.6920 389376.0663 -1585.5130 -1568.6920 LINE MINIMIZER BRACKET: DX 3.97594e-05 4.41771e-06 DU -0.0325687 0.00737784 DUDX -474.644 21.3869 76.4153 PRESSURE: 2274 -1611.11 -35.4866 -8.40078 -35.4866 -1537.71 49.4941 -8.40078 49.4941 -1607.66 GPRESSURE: 2274 -1594 -32.7023 -10.3436 -35.1017 -1520.02 54.4506 -8.04918 50.7573 -1592.05 ENERGY: 2274 3164.5164 4096.8678 5676.0197 13.4703 -109773.6388 6324.6058 0.0000 0.0000 0.0000 -90498.1587 0.0000 -90498.1587 -90498.1587 0.0000 -1585.4939 -1568.6913 389376.0663 -1585.4939 -1568.6913 LINE MINIMIZER BRACKET: DX 3.97594e-06 4.41771e-06 DU -0.0106583 0.00737784 DUDX -28.1998 21.3869 76.4153 PRESSURE: 2275 -1611.07 -35.4782 -8.38898 -35.4782 -1537.74 49.4635 -8.38898 49.4635 -1607.73 GPRESSURE: 2275 -1593.95 -32.6956 -10.3343 -35.1009 -1520.04 54.4291 -8.03478 50.7345 -1592.09 ENERGY: 2275 3164.5359 4096.8862 5676.0194 13.4711 -109773.6908 6324.6096 0.0000 0.0000 0.0000 -90498.1685 0.0000 -90498.1685 -90498.1685 0.0000 -1585.5113 -1568.6922 389376.0663 -1585.5113 -1568.6922 LINE MINIMIZER BRACKET: DX 3.97594e-07 4.41771e-06 DU -0.000855935 0.00737784 DUDX 16.4213 21.3869 76.4153 PRESSURE: 2276 -1611.07 -35.477 -8.38835 -35.477 -1537.74 49.4611 -8.38835 49.4611 -1607.73 GPRESSURE: 2276 -1593.94 -32.6946 -10.334 -35.1005 -1520.04 54.4276 -8.03401 50.7328 -1592.1 ENERGY: 2276 3164.5381 4096.8883 5676.0194 13.4712 -109773.6964 6324.6101 0.0000 0.0000 0.0000 -90498.1694 0.0000 -90498.1694 -90498.1694 0.0000 -1585.5130 -1568.6920 389376.0663 -1585.5130 -1568.6920 LINE MINIMIZER REDUCING GRADIENT FROM 12427.8 TO 12.4278 PRESSURE: 2277 -1607.25 -39.0561 -9.59554 -39.0561 -1526.98 52.7286 -9.59554 52.7286 -1599.09 GPRESSURE: 2277 -1598.73 -34.4198 -9.24242 -37.6684 -1519.39 58.1268 -7.18767 54.7612 -1590.55 ENERGY: 2277 3160.7106 4097.7808 5676.0028 13.4840 -109775.8544 6324.4262 0.0000 0.0000 0.0000 -90503.4500 0.0000 -90503.4500 -90503.4500 0.0000 -1577.7757 -1569.5591 389376.0663 -1577.7757 -1569.5591 PRESSURE: 2278 -1606.22 -42.563 -10.7148 -42.563 -1519.1 55.9909 -10.7148 55.9909 -1593 GPRESSURE: 2278 -1603.65 -36.0796 -8.06081 -40.1784 -1518.97 61.8568 -6.24477 58.8481 -1588.96 ENERGY: 2278 3159.1448 4099.2916 5676.0113 13.5091 -109778.1344 6324.5675 0.0000 0.0000 0.0000 -90505.6100 0.0000 -90505.6100 -90505.6100 0.0000 -1572.7748 -1570.5260 389376.0663 -1572.7748 -1570.5260 PRESSURE: 2279 -1612.2 -49.1774 -12.8825 -49.1774 -1511.13 62.3276 -12.8825 62.3276 -1588.5 GPRESSURE: 2279 -1613.59 -39.0074 -5.57237 -44.854 -1517.96 69.2295 -4.23405 66.9563 -1585.6 ENERGY: 2279 3162.8299 4104.1675 5676.1039 13.5968 -109782.7066 6325.8580 0.0000 0.0000 0.0000 -90500.1505 0.0000 -90500.1505 -90500.1505 0.0000 -1570.6108 -1572.3847 389376.0663 -1570.6108 -1572.3847 LINE MINIMIZER BRACKET: DX 0.000545912 0.00109182 DU -2.16007 5.45955 DUDX -6680.68 -910.616 10738.8 PRESSURE: 2280 -1606.22 -43.232 -10.9817 -43.232 -1517.78 56.6149 -10.9817 56.6149 -1592.03 GPRESSURE: 2280 -1604.53 -36.3778 -7.86735 -40.6509 -1518.82 62.5808 -6.09828 59.6426 -1588.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2280 3159.1036 4099.6680 5676.0160 13.5157 -109778.5134 6324.6354 0.0000 0.0000 0.0000 -90505.5748 0.0000 -90505.5748 -90505.5748 0.0000 -1572.0116 -1570.6395 389376.0663 -1572.0116 -1570.6395 LINE MINIMIZER BRACKET: DX 0.000545912 0.000109182 DU -2.16007 0.0352379 DUDX -6680.68 -910.616 247.26 PRESSURE: 2281 -1606.21 -42.791 -10.8209 -42.791 -1518.59 56.2163 -10.8209 56.2163 -1592.63 GPRESSURE: 2281 -1603.98 -36.1693 -7.99721 -40.3329 -1518.9 62.1196 -6.19892 59.1349 -1588.82 ENERGY: 2281 3159.1190 4099.4277 5676.0129 13.5115 -109778.2705 6324.5910 0.0000 0.0000 0.0000 -90505.6084 0.0000 -90505.6084 -90505.6084 0.0000 -1572.4771 -1570.5640 389376.0663 -1572.4771 -1570.5640 LINE MINIMIZER BRACKET: DX 0.000545912 4.03059e-05 DU -2.16007 0.00164602 DUDX -6680.68 -910.616 -483.18 PRESSURE: 2282 -1606.22 -42.563 -10.7148 -42.563 -1519.1 55.9909 -10.7148 55.9909 -1593 GPRESSURE: 2282 -1603.65 -36.0796 -8.06081 -40.1784 -1518.97 61.8568 -6.24478 58.8481 -1588.96 ENERGY: 2282 3159.1448 4099.2916 5676.0113 13.5091 -109778.1344 6324.5675 0.0000 0.0000 0.0000 -90505.6100 0.0000 -90505.6100 -90505.6100 0.0000 -1572.7748 -1570.5260 389376.0663 -1572.7748 -1570.5260 LINE MINIMIZER REDUCING GRADIENT FROM 12189.9 TO 12.1899 PRESSURE: 2283 -1591 -39.6256 -9.61748 -39.6256 -1506.99 55.9777 -9.61748 55.9777 -1576.32 GPRESSURE: 2283 -1596.88 -34.0652 -7.44263 -37.2631 -1515.36 59.2577 -5.90119 57.739 -1580.57 ENERGY: 2283 3156.6086 4098.3367 5675.9483 13.3765 -109779.5479 6324.4067 0.0000 0.0000 0.0000 -90510.8711 0.0000 -90510.8711 -90510.8711 0.0000 -1558.1030 -1564.2714 389376.0663 -1558.1030 -1564.2714 PRESSURE: 2284 -1578.47 -36.5916 -8.38248 -36.5916 -1497.57 56.0182 -8.38248 56.0182 -1562.1 GPRESSURE: 2284 -1590.35 -31.9766 -6.67 -34.2726 -1512.04 56.7324 -5.40382 56.7212 -1572.24 ENERGY: 2284 3156.2849 4097.9787 5675.9076 13.2592 -109781.1562 6324.5510 0.0000 0.0000 0.0000 -90513.1747 0.0000 -90513.1747 -90513.1747 0.0000 -1546.0503 -1558.2069 389376.0663 -1546.0503 -1558.2069 PRESSURE: 2285 -1561.13 -30.61 -5.97435 -30.61 -1486.36 55.8051 -5.97435 55.8051 -1541.2 GPRESSURE: 2285 -1577.62 -27.9579 -5.14059 -28.4943 -1505.7 51.4022 -4.41102 54.4625 -1555.9 ENERGY: 2285 3162.2856 4099.0551 5675.8935 13.0704 -109784.7399 6325.7847 0.0000 0.0000 0.0000 -90508.6506 0.0000 -90508.6506 -90508.6506 0.0000 -1529.5655 -1546.4074 389376.0663 -1529.5655 -1546.4074 LINE MINIMIZER BRACKET: DX 0.000565383 0.00113077 DU -2.30365 4.52409 DUDX -6767.16 -1329.04 9616.81 PRESSURE: 2286 -1575.72 -35.8608 -8.10391 -35.8608 -1495.59 56.0155 -8.10391 56.0155 -1558.97 GPRESSURE: 2286 -1588.71 -31.4825 -6.50102 -33.5598 -1511.19 56.0892 -5.30419 56.4591 -1570.19 ENERGY: 2286 3156.5490 4097.9825 5675.9010 13.2323 -109781.5635 6324.6353 0.0000 0.0000 0.0000 -90513.2634 0.0000 -90513.2634 -90513.2634 0.0000 -1543.4284 -1556.6996 389376.0663 -1543.4284 -1556.6996 LINE MINIMIZER BRACKET: DX 0.00014098 0.000989785 DU -0.0887133 4.61281 DUDX -1329.04 29.6062 9616.81 PRESSURE: 2287 -1575.98 -35.9347 -8.1342 -35.9347 -1495.79 56.015 -8.1342 56.015 -1559.27 GPRESSURE: 2287 -1588.87 -31.5312 -6.52043 -33.632 -1511.28 56.153 -5.31629 56.4853 -1570.39 ENERGY: 2287 3156.5164 4097.9804 5675.9016 13.2350 -109781.5169 6324.6260 0.0000 0.0000 0.0000 -90513.2574 0.0000 -90513.2574 -90513.2574 0.0000 -1543.6779 -1556.8446 389376.0663 -1543.6779 -1556.8446 LINE MINIMIZER BRACKET: DX 1.4098e-05 0.000989785 DU -0.00596952 4.61281 DUDX -106.287 29.6062 9616.81 PRESSURE: 2288 -1575.75 -35.8683 -8.10634 -35.8683 -1495.61 56.0162 -8.10634 56.0162 -1559 GPRESSURE: 2288 -1588.72 -31.4878 -6.50243 -33.5671 -1511.2 56.0962 -5.30487 56.4624 -1570.21 ENERGY: 2288 3156.5456 4097.9823 5675.9010 13.2326 -109781.5580 6324.6344 0.0000 0.0000 0.0000 -90513.2621 0.0000 -90513.2621 -90513.2621 0.0000 -1543.4524 -1556.7133 389376.0663 -1543.4524 -1556.7133 LINE MINIMIZER BRACKET: DX 1.4098e-06 0.000989785 DU -0.001361 4.61281 DUDX 16.0037 29.6062 9616.81 PRESSURE: 2289 -1575.72 -35.8608 -8.10391 -35.8608 -1495.59 56.0155 -8.10391 56.0155 -1558.97 GPRESSURE: 2289 -1588.71 -31.4825 -6.50101 -33.5598 -1511.19 56.0892 -5.30419 56.4591 -1570.19 ENERGY: 2289 3156.5490 4097.9825 5675.9010 13.2323 -109781.5635 6324.6353 0.0000 0.0000 0.0000 -90513.2634 0.0000 -90513.2634 -90513.2634 0.0000 -1543.4284 -1556.6996 389376.0663 -1543.4284 -1556.6996 LINE MINIMIZER REDUCING GRADIENT FROM 14510.5 TO 14.5105 PRESSURE: 2290 -1579.53 -37.0167 -8.52137 -37.0167 -1500.52 58.0791 -8.52137 58.0791 -1570.91 GPRESSURE: 2290 -1591.33 -36.1353 -7.51716 -37.0075 -1514.58 56.6155 -6.56026 58.9817 -1575.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2290 3157.4667 4097.4361 5675.8270 13.1687 -109788.1575 6325.5067 0.0000 0.0000 0.0000 -90518.7522 0.0000 -90518.7522 -90518.7522 0.0000 -1550.3194 -1560.3622 389376.0663 -1550.3194 -1560.3622 PRESSURE: 2291 -1586.3 -38.1155 -8.92547 -38.1155 -1508.5 60.0363 -8.92547 60.0363 -1585.81 GPRESSURE: 2291 -1593.82 -40.7095 -8.518 -40.3937 -1517.98 57.0135 -7.79911 61.4005 -1580.1 ENERGY: 2291 3160.9437 4097.6676 5675.7807 13.1281 -109794.6918 6326.7746 0.0000 0.0000 0.0000 -90520.3971 0.0000 -90520.3971 -90520.3971 0.0000 -1560.2035 -1563.9678 389376.0663 -1560.2035 -1563.9678 PRESSURE: 2292 -1609.67 -40.4256 -9.4891 -40.4256 -1533.87 63.9782 -9.4891 63.9782 -1624.84 GPRESSURE: 2292 -1599.29 -49.9515 -10.2641 -47.3001 -1525.08 57.7406 -10.0233 66.2498 -1590.08 ENERGY: 2292 3175.6159 4100.4567 5675.7706 13.1160 -109808.1241 6330.5463 0.0000 0.0000 0.0000 -90512.6186 0.0000 -90512.6186 -90512.6186 0.0000 -1589.4636 -1571.4830 389376.0663 -1589.4636 -1571.4830 LINE MINIMIZER BRACKET: DX 0.000495056 0.000990112 DU -1.64491 7.77853 DUDX -7080.93 382.739 15461.2 PRESSURE: 2293 -1585.51 -38.0032 -8.88664 -38.0032 -1507.57 59.8292 -8.88664 59.8292 -1584.19 GPRESSURE: 2293 -1593.6 -40.2501 -8.42107 -40.0539 -1517.64 56.9627 -7.6779 61.1467 -1579.61 ENERGY: 2293 3160.4807 4097.6095 5675.7841 13.1311 -109794.0482 6326.6296 0.0000 0.0000 0.0000 -90520.4133 0.0000 -90520.4133 -90520.4133 0.0000 -1559.0876 -1563.6164 389376.0663 -1559.0876 -1563.6164 LINE MINIMIZER BRACKET: DX 0.000445551 4.95056e-05 DU -1.66103 0.016125 DUDX -7080.93 -365.711 382.739 PRESSURE: 2294 -1585.74 -38.0266 -8.89426 -38.0266 -1507.83 59.8872 -8.89426 59.8872 -1584.63 GPRESSURE: 2294 -1593.68 -40.3649 -8.44478 -40.1378 -1517.75 56.9803 -7.70718 61.2164 -1579.76 ENERGY: 2294 3160.6006 4097.6241 5675.7831 13.1303 -109794.2392 6326.6675 0.0000 0.0000 0.0000 -90520.4335 0.0000 -90520.4335 -90520.4335 0.0000 -1559.4004 -1563.7298 389376.0663 -1559.4004 -1563.7298 LINE MINIMIZER BRACKET: DX 1.30922e-05 3.64134e-05 DU -0.0202629 0.0363878 DUDX -365.711 -167.91 382.739 PRESSURE: 2295 -1585.8 -38.036 -8.89832 -38.036 -1507.9 59.9051 -8.89832 59.9051 -1584.74 GPRESSURE: 2295 -1593.7 -40.4001 -8.45345 -40.1639 -1517.78 56.9866 -7.71735 61.2373 -1579.79 ENERGY: 2295 3160.6343 4097.6283 5675.7829 13.1301 -109794.2870 6326.6782 0.0000 0.0000 0.0000 -90520.4333 0.0000 -90520.4333 -90520.4333 0.0000 -1559.4825 -1563.7563 389376.0663 -1559.4825 -1563.7563 LINE MINIMIZER BRACKET: DX 1.30922e-05 3.64134e-06 DU -0.0202629 0.000190312 DUDX -365.711 -167.91 -112.886 PRESSURE: 2296 -1585.74 -38.0266 -8.89426 -38.0266 -1507.83 59.8872 -8.89426 59.8872 -1584.63 GPRESSURE: 2296 -1593.68 -40.3649 -8.44478 -40.1378 -1517.75 56.9803 -7.70718 61.2164 -1579.76 ENERGY: 2296 3160.6006 4097.6241 5675.7831 13.1303 -109794.2392 6326.6675 0.0000 0.0000 0.0000 -90520.4335 0.0000 -90520.4335 -90520.4335 0.0000 -1559.4004 -1563.7298 389376.0663 -1559.4004 -1563.7298 LINE MINIMIZER REDUCING GRADIENT FROM 12797.4 TO 12.7974 PRESSURE: 2297 -1594.16 -38.8318 -8.55857 -38.8318 -1517.71 59.6388 -8.55857 59.6388 -1587.94 GPRESSURE: 2297 -1593.75 -40.237 -7.90764 -39.349 -1518.45 58.6595 -7.9265 64.6444 -1576.14 ENERGY: 2297 3162.6203 4096.0952 5675.6979 13.1400 -109800.5914 6327.4586 0.0000 0.0000 0.0000 -90525.5794 0.0000 -90525.5794 -90525.5794 0.0000 -1566.6030 -1562.7772 389376.0663 -1566.6030 -1562.7772 PRESSURE: 2298 -1605.63 -39.6856 -8.1136 -39.6856 -1530.39 59.3587 -8.1136 59.3587 -1593.97 GPRESSURE: 2298 -1594.1 -40.1414 -7.25865 -38.5989 -1519.23 60.3191 -8.03191 68.0589 -1572.55 ENERGY: 2298 3166.8655 4095.1731 5675.6356 13.1673 -109807.1406 6328.6042 0.0000 0.0000 0.0000 -90527.6950 0.0000 -90527.6950 -90527.6950 0.0000 -1576.6651 -1561.9584 389376.0663 -1576.6651 -1561.9584 PRESSURE: 2299 -1636.67 -41.6447 -7.16817 -41.6447 -1564.25 58.6088 -7.16817 58.6088 -1613.81 GPRESSURE: 2299 -1594.64 -40.1961 -5.89141 -37.4058 -1521.09 63.4442 -8.17401 74.7171 -1565.09 ENERGY: 2299 3182.0525 4095.1579 5675.5797 13.2746 -109820.3859 6331.9941 0.0000 0.0000 0.0000 -90522.3271 0.0000 -90522.3271 -90522.3271 0.0000 -1604.9073 -1560.2713 389376.0663 -1604.9073 -1560.2713 LINE MINIMIZER BRACKET: DX 0.000528516 0.00105703 DU -2.1156 5.36793 DUDX -6853.77 -884.955 11169.9 PRESSURE: 2300 -1608.27 -39.8832 -8.02678 -39.8832 -1533.25 59.26 -8.02678 59.26 -1595.42 GPRESSURE: 2300 -1594.18 -40.1482 -7.12972 -38.4774 -1519.38 60.609 -8.05703 68.6985 -1571.75 TIMING: 2300 CPU: 379.154, 0.170772/step Wall: 379.154, 0.170772/step, 0.0806424 hours remaining, 2581.339844 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: 2300 3167.9819 4095.0616 5675.6259 13.1749 -109808.4323 6328.8766 0.0000 0.0000 0.0000 -90527.7115 0.0000 -90527.7115 -90527.7115 0.0000 -1578.9788 -1561.7689 389376.0663 -1578.9788 -1561.7689 LINE MINIMIZER BRACKET: DX 0.000105703 0.000951328 DU -0.0164731 5.38441 DUDX -884.955 312.493 11169.9 PRESSURE: 2301 -1607.38 -39.8307 -8.05743 -39.8307 -1532.31 59.2891 -8.05743 59.2891 -1594.91 GPRESSURE: 2301 -1594.15 -40.1609 -7.17571 -38.5303 -1519.36 60.5093 -8.05016 68.4812 -1572 ENERGY: 2301 3167.5995 4095.0961 5675.6290 13.1722 -109808.0056 6328.7841 0.0000 0.0000 0.0000 -90527.7246 0.0000 -90527.7246 -90527.7246 0.0000 -1578.1992 -1561.8358 389376.0663 -1578.1992 -1561.8358 LINE MINIMIZER BRACKET: DX 7.04384e-05 3.52647e-05 DU -0.0295849 0.0131118 DUDX -884.955 -87.0713 312.493 PRESSURE: 2302 -1607.48 -39.8418 -8.0568 -39.8418 -1532.41 59.2839 -8.0568 59.2839 -1594.95 GPRESSURE: 2302 -1594.17 -40.1658 -7.17378 -38.5305 -1519.36 60.5162 -8.05268 68.4999 -1571.97 ENERGY: 2302 3167.6373 4095.0925 5675.6287 13.1725 -109808.0519 6328.7933 0.0000 0.0000 0.0000 -90527.7275 0.0000 -90527.7275 -90527.7275 0.0000 -1578.2802 -1561.8328 389376.0663 -1578.2802 -1561.8328 LINE MINIMIZER BRACKET: DX 3.52647e-06 3.17382e-05 DU -0.00295016 0.0160619 DUDX -87.0713 -47.1402 312.493 PRESSURE: 2303 -1607.55 -39.8465 -8.05056 -39.8465 -1532.49 59.2798 -8.05056 59.2798 -1595.01 GPRESSURE: 2303 -1594.16 -40.1644 -7.16669 -38.5254 -1519.36 60.5239 -8.05016 68.5181 -1571.95 ENERGY: 2303 3167.6714 4095.0893 5675.6284 13.1727 -109808.0907 6328.8015 0.0000 0.0000 0.0000 -90527.7272 0.0000 -90527.7272 -90527.7272 0.0000 -1578.3504 -1561.8275 389376.0663 -1578.3504 -1561.8275 LINE MINIMIZER BRACKET: DX 3.52647e-06 3.17382e-06 DU -0.00295016 0.000344844 DUDX -87.0713 -47.1402 -11.2153 PRESSURE: 2304 -1607.48 -39.8418 -8.0568 -39.8418 -1532.41 59.2839 -8.0568 59.2839 -1594.95 GPRESSURE: 2304 -1594.17 -40.1658 -7.17378 -38.5305 -1519.36 60.5162 -8.05268 68.4999 -1571.97 ENERGY: 2304 3167.6373 4095.0925 5675.6287 13.1725 -109808.0519 6328.7933 0.0000 0.0000 0.0000 -90527.7275 0.0000 -90527.7275 -90527.7275 0.0000 -1578.2802 -1561.8328 389376.0663 -1578.2802 -1561.8328 LINE MINIMIZER REDUCING GRADIENT FROM 11996.6 TO 11.9966 PRESSURE: 2305 -1603.04 -39.1076 -6.54844 -39.1076 -1531.92 56.0581 -6.54844 56.0581 -1587.08 GPRESSURE: 2305 -1590.27 -39.7732 -6.79384 -36.5485 -1519.87 56.0307 -7.70772 65.3081 -1568.08 ENERGY: 2305 3165.9496 4091.9019 5675.5186 13.1844 -109808.6821 6329.4418 0.0000 0.0000 0.0000 -90532.6860 0.0000 -90532.6860 -90532.6860 0.0000 -1574.0148 -1559.4052 389376.0663 -1574.0148 -1559.4052 PRESSURE: 2306 -1601.16 -38.5723 -5.03338 -38.5723 -1534.1 52.7446 -5.03338 52.7446 -1581.66 GPRESSURE: 2306 -1586.36 -39.564 -6.40414 -34.7476 -1520.48 51.4314 -7.34153 62.0128 -1564.16 ENERGY: 2306 3166.4627 4089.3532 5675.4308 13.2081 -109809.3250 6330.4053 0.0000 0.0000 0.0000 -90534.4649 0.0000 -90534.4649 -90534.4649 0.0000 -1572.3085 -1557.0004 389376.0663 -1572.3085 -1557.0004 PRESSURE: 2307 -1605.46 -37.3125 -1.94402 -37.3125 -1546.44 46.0129 -1.94402 46.0129 -1578.66 GPRESSURE: 2307 -1578.96 -38.9036 -5.54817 -30.9597 -1521.96 42.0401 -6.51734 55.2573 -1556.68 ENERGY: 2307 3174.1092 4086.1843 5675.3224 13.2914 -109810.9459 6333.3047 0.0000 0.0000 0.0000 -90528.7339 0.0000 -90528.7339 -90528.7339 0.0000 -1576.8557 -1552.5342 389376.0663 -1576.8557 -1552.5342 LINE MINIMIZER BRACKET: DX 0.000537837 0.00107567 DU -1.77892 5.73102 DUDX -6201.84 -389.878 11323.7 PRESSURE: 2308 -1601.13 -38.4551 -4.74148 -38.4551 -1534.88 52.0616 -4.74148 52.0616 -1580.91 GPRESSURE: 2308 -1585.63 -39.5084 -6.33564 -34.3792 -1520.63 50.4884 -7.27661 61.3352 -1563.41 ENERGY: 2308 3166.8297 4088.9205 5675.4159 13.2143 -109809.4912 6330.6364 0.0000 0.0000 0.0000 -90534.4744 0.0000 -90534.4744 -90534.4744 0.0000 -1572.3099 -1556.5567 389376.0663 -1572.3099 -1556.5567 LINE MINIMIZER BRACKET: DX 0.000107567 0.000968107 DU -0.00949845 5.74051 DUDX -389.878 775.611 11323.7 PRESSURE: 2309 -1601.11 -38.5066 -4.891 -38.5066 -1534.47 52.3653 -4.891 52.3653 -1581.25 GPRESSURE: 2309 -1585.94 -39.5339 -6.38362 -34.5434 -1520.51 50.9093 -7.32536 61.6375 -1563.76 ENERGY: 2309 3166.6540 4089.1116 5675.4225 13.2115 -109809.3975 6330.5311 0.0000 0.0000 0.0000 -90534.4669 0.0000 -90534.4669 -90534.4669 0.0000 -1572.2777 -1556.7373 389376.0663 -1572.2777 -1556.7373 LINE MINIMIZER BRACKET: DX 4.82864e-05 0.000968107 DU -0.00754328 5.74051 DUDX 252.345 775.611 11323.7 PRESSURE: 2310 -1601.13 -38.4551 -4.74148 -38.4551 -1534.88 52.0616 -4.74148 52.0616 -1580.91 GPRESSURE: 2310 -1585.63 -39.5084 -6.33565 -34.3792 -1520.63 50.4884 -7.27661 61.3352 -1563.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2310 3166.8297 4088.9205 5675.4159 13.2143 -109809.4912 6330.6364 0.0000 0.0000 0.0000 -90534.4744 0.0000 -90534.4744 -90534.4744 0.0000 -1572.3099 -1556.5567 389376.0663 -1572.3099 -1556.5567 LINE MINIMIZER REDUCING GRADIENT FROM 13217.3 TO 13.2173 PRESSURE: 2311 -1605.52 -39.9502 -6.0035 -39.9502 -1535.39 58.683 -6.0035 58.683 -1582.86 GPRESSURE: 2311 -1592.67 -42.3583 -7.19874 -35.9096 -1521.21 54.0668 -8.05066 65.6663 -1567.03 ENERGY: 2311 3164.1324 4086.8935 5675.3564 13.2560 -109810.6563 6331.6769 0.0000 0.0000 0.0000 -90539.3411 0.0000 -90539.3411 -90539.3411 0.0000 -1574.5886 -1560.3036 389376.0663 -1574.5886 -1560.3036 PRESSURE: 2312 -1612.85 -41.4113 -7.22104 -41.4113 -1538.88 65.2932 -7.22104 65.2932 -1587.58 GPRESSURE: 2312 -1599.64 -45.136 -8.02134 -37.3848 -1521.78 57.5959 -8.77954 69.9576 -1570.53 ENERGY: 2312 3163.9931 4085.5103 5675.3242 13.3090 -109811.7238 6333.0710 0.0000 0.0000 0.0000 -90540.5162 0.0000 -90540.5162 -90540.5162 0.0000 -1579.7703 -1563.9836 389376.0663 -1579.7703 -1563.9836 PRESSURE: 2313 -1637.01 -44.2042 -9.45663 -44.2042 -1555.41 78.7095 -9.45663 78.7095 -1605.9 GPRESSURE: 2313 -1614.06 -50.4629 -9.50996 -40.1503 -1523.46 64.6938 -10.0596 78.6077 -1577.69 ENERGY: 2313 3171.4242 4084.6799 5675.3415 13.4494 -109814.1792 6336.9520 0.0000 0.0000 0.0000 -90532.3323 0.0000 -90532.3323 -90532.3323 0.0000 -1599.4389 -1571.7353 389376.0663 -1599.4389 -1571.7353 LINE MINIMIZER BRACKET: DX 0.000491086 0.000982172 DU -1.17516 8.18396 DUDX -6069.31 1111.92 15620.1 PRESSURE: 2314 -1611.47 -41.1752 -7.04305 -41.1752 -1538.15 64.2553 -7.04305 64.2553 -1586.62 GPRESSURE: 2314 -1598.52 -44.6937 -7.90539 -37.1497 -1521.71 57.0495 -8.67867 69.2874 -1569.96 ENERGY: 2314 3163.8442 4085.6867 5675.3275 13.2998 -109811.5539 6332.8259 0.0000 0.0000 0.0000 -90540.5696 0.0000 -90540.5696 -90540.5696 0.0000 -1578.7477 -1563.3986 389376.0663 -1578.7477 -1563.3986 LINE MINIMIZER BRACKET: DX 0.000413188 7.78979e-05 DU -1.22857 0.0534095 DUDX -6069.31 -29.9897 1111.92 PRESSURE: 2315 -1611.61 -41.1944 -7.06211 -41.1944 -1538.21 64.347 -7.06211 64.347 -1586.71 GPRESSURE: 2315 -1598.64 -44.7332 -7.91844 -37.1689 -1521.71 57.092 -8.68963 69.3423 -1570.02 ENERGY: 2315 3163.8562 4085.6684 5675.3271 13.3007 -109811.5701 6332.8500 0.0000 0.0000 0.0000 -90540.5676 0.0000 -90540.5676 -90540.5676 0.0000 -1578.8458 -1563.4564 389376.0663 -1578.8458 -1563.4564 LINE MINIMIZER BRACKET: DX 0.000413188 7.78979e-06 DU -1.22857 0.00202213 DUDX -6069.31 -29.9897 84.1341 PRESSURE: 2316 -1611.48 -41.1754 -7.0436 -41.1754 -1538.16 64.2651 -7.0436 64.2651 -1586.63 GPRESSURE: 2316 -1598.53 -44.6959 -7.90527 -37.1499 -1521.71 57.0543 -8.67813 69.2935 -1569.96 ENERGY: 2316 3163.8454 4085.6849 5675.3275 13.2999 -109811.5532 6332.8283 0.0000 0.0000 0.0000 -90540.5672 0.0000 -90540.5672 -90540.5672 0.0000 -1578.7551 -1563.4019 389376.0663 -1578.7551 -1563.4019 LINE MINIMIZER BRACKET: DX 0.000413188 7.78979e-07 DU -1.22857 0.00247003 DUDX -6069.31 -29.9897 -18.5633 PRESSURE: 2317 -1611.47 -41.1752 -7.04305 -41.1752 -1538.15 64.2553 -7.04305 64.2553 -1586.62 GPRESSURE: 2317 -1598.52 -44.6937 -7.90539 -37.1497 -1521.71 57.0495 -8.67868 69.2874 -1569.96 ENERGY: 2317 3163.8442 4085.6867 5675.3275 13.2998 -109811.5539 6332.8259 0.0000 0.0000 0.0000 -90540.5696 0.0000 -90540.5696 -90540.5696 0.0000 -1578.7477 -1563.3986 389376.0663 -1578.7477 -1563.3986 LINE MINIMIZER REDUCING GRADIENT FROM 11175.8 TO 11.1758 PRESSURE: 2318 -1606.85 -39.7988 -6.79391 -39.7988 -1538.36 63.9822 -6.79391 63.9822 -1582.32 GPRESSURE: 2318 -1593.94 -44.4917 -5.99647 -36.8168 -1519.64 56.1538 -6.85741 68.4733 -1563.83 ENERGY: 2318 3163.8786 4085.5900 5675.2927 13.2850 -109817.1237 6333.9753 0.0000 0.0000 0.0000 -90545.1021 0.0000 -90545.1021 -90545.1021 0.0000 -1575.8433 -1559.1359 389376.0663 -1575.8433 -1559.1359 PRESSURE: 2319 -1604.87 -38.4183 -6.56953 -38.4183 -1541.25 63.7365 -6.56953 63.7365 -1580.63 GPRESSURE: 2319 -1589.57 -44.253 -4.11616 -36.4564 -1517.83 55.2657 -5.058 67.6778 -1557.98 ENERGY: 2319 3166.1489 4086.0517 5675.2792 13.2841 -109822.9029 6335.3933 0.0000 0.0000 0.0000 -90546.7457 0.0000 -90546.7457 -90546.7457 0.0000 -1575.5836 -1555.1266 389376.0663 -1575.5836 -1555.1266 PRESSURE: 2320 -1608.41 -35.8007 -6.12937 -35.8007 -1554.46 63.0741 -6.12937 63.0741 -1584.02 GPRESSURE: 2320 -1581.07 -43.8565 -0.384419 -35.8464 -1514.38 53.2244 -1.49354 65.8373 -1546.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320 3177.3932 4088.6517 5675.3160 13.3233 -109834.3989 6339.0563 0.0000 0.0000 0.0000 -90540.6585 0.0000 -90540.6585 -90540.6585 0.0000 -1582.3003 -1547.1709 389376.0663 -1582.3003 -1547.1709 LINE MINIMIZER BRACKET: DX 0.000549205 0.00109841 DU -1.64357 6.08718 DUDX -5634.34 -87.2201 11052.5 PRESSURE: 2321 -1604.76 -38.1547 -6.54031 -38.1547 -1542.12 63.6885 -6.54031 63.6885 -1580.53 GPRESSURE: 2321 -1588.69 -44.2158 -3.75931 -36.3988 -1517.48 55.0851 -4.71548 67.515 -1556.77 ENERGY: 2321 3166.8711 4086.2111 5675.2790 13.2855 -109824.0382 6335.7096 0.0000 0.0000 0.0000 -90546.6819 0.0000 -90546.6819 -90546.6819 0.0000 -1575.8034 -1554.3099 389376.0663 -1575.8034 -1554.3099 LINE MINIMIZER BRACKET: DX 0.000549205 0.000109841 DU -1.64357 0.0638072 DUDX -5634.34 -87.2201 1023.67 PRESSURE: 2322 -1604.86 -38.3935 -6.56676 -38.3935 -1541.33 63.7385 -6.56676 63.7385 -1580.63 GPRESSURE: 2322 -1589.48 -44.2505 -4.08007 -36.4524 -1517.79 55.2545 -5.02375 67.6686 -1557.87 ENERGY: 2322 3166.2171 4086.0666 5675.2791 13.2842 -109823.0203 6335.4245 0.0000 0.0000 0.0000 -90546.7488 0.0000 -90546.7488 -90546.7488 0.0000 -1575.6050 -1555.0482 389376.0663 -1575.6050 -1555.0482 LINE MINIMIZER BRACKET: DX 1.09841e-05 9.88569e-05 DU -0.00313617 0.0669434 DUDX -87.2201 23.7832 1023.67 PRESSURE: 2323 -1604.86 -38.3988 -6.56548 -38.3988 -1541.32 63.7379 -6.56548 63.7379 -1580.63 GPRESSURE: 2323 -1589.49 -44.2537 -4.08218 -36.4555 -1517.8 55.255 -5.02575 67.6691 -1557.88 ENERGY: 2323 3166.2103 4086.0651 5675.2791 13.2842 -109823.0084 6335.4213 0.0000 0.0000 0.0000 -90546.7483 0.0000 -90546.7483 -90546.7483 0.0000 -1575.6026 -1555.0560 389376.0663 -1575.6026 -1555.0560 LINE MINIMIZER BRACKET: DX 1.09841e-06 9.88569e-05 DU -0.000480951 0.0669434 DUDX 12.7061 23.7832 1023.67 PRESSURE: 2324 -1604.86 -38.3935 -6.56676 -38.3935 -1541.33 63.7385 -6.56676 63.7385 -1580.63 GPRESSURE: 2324 -1589.48 -44.2505 -4.08007 -36.4524 -1517.79 55.2545 -5.02375 67.6686 -1557.87 ENERGY: 2324 3166.2171 4086.0666 5675.2791 13.2842 -109823.0203 6335.4245 0.0000 0.0000 0.0000 -90546.7488 0.0000 -90546.7488 -90546.7488 0.0000 -1575.6050 -1555.0482 389376.0663 -1575.6050 -1555.0482 LINE MINIMIZER REDUCING GRADIENT FROM 13086.1 TO 13.0861 PRESSURE: 2325 -1606.05 -38.5359 -8.03119 -38.5359 -1543.66 60.4693 -8.03119 60.4693 -1579.07 GPRESSURE: 2325 -1589.91 -44.6237 -5.17606 -36.1851 -1520.84 52.3568 -6.17775 64.3336 -1554.93 ENERGY: 2325 3166.6752 4087.5170 5675.2856 13.2261 -109831.1751 6336.7732 0.0000 0.0000 0.0000 -90551.6980 0.0000 -90551.6980 -90551.6980 0.0000 -1576.2608 -1555.2282 389376.0663 -1576.2608 -1555.2282 PRESSURE: 2326 -1610.29 -38.8669 -9.49097 -38.8669 -1548.92 57.1275 -9.49097 57.1275 -1580.32 GPRESSURE: 2326 -1590.57 -45.132 -6.26294 -36.065 -1523.99 49.3528 -7.33341 60.9153 -1552.07 ENERGY: 2326 3169.2529 4089.6013 5675.3174 13.1870 -109839.4557 6338.4299 0.0000 0.0000 0.0000 -90553.6670 0.0000 -90553.6670 -90553.6670 0.0000 -1579.8429 -1555.5439 389376.0663 -1579.8429 -1555.5439 PRESSURE: 2327 -1627.39 -39.537 -12.3049 -39.537 -1568.34 50.5381 -12.3049 50.5381 -1591.23 GPRESSURE: 2327 -1592.12 -46.0483 -8.33382 -35.7659 -1530.71 43.321 -9.54699 54.0949 -1546.54 ENERGY: 2327 3180.7836 4095.6699 5675.4574 13.1666 -109856.2774 6342.6943 0.0000 0.0000 0.0000 -90548.5056 0.0000 -90548.5056 -90548.5056 0.0000 -1595.6568 -1556.4558 389376.0663 -1595.6568 -1556.4558 LINE MINIMIZER BRACKET: DX 0.00050078 0.00100156 DU -1.96906 5.16142 DUDX -7017.12 -930.759 11330.8 PRESSURE: 2328 -1611.54 -38.9427 -9.80355 -38.9427 -1550.39 56.4773 -9.80355 56.4773 -1580.94 GPRESSURE: 2328 -1590.76 -45.2363 -6.4982 -36.0476 -1524.7 48.7679 -7.58687 60.2472 -1551.55 ENERGY: 2328 3170.0230 4090.0942 5675.3268 13.1815 -109841.1729 6338.7988 0.0000 0.0000 0.0000 -90553.7485 0.0000 -90553.7485 -90553.7485 0.0000 -1580.9560 -1555.6695 389376.0663 -1580.9560 -1555.6695 LINE MINIMIZER BRACKET: DX 0.000100156 0.000901404 DU -0.0815068 5.24293 DUDX -930.759 289.435 11330.8 PRESSURE: 2329 -1611.39 -38.9449 -9.7766 -38.9449 -1550.2 56.5644 -9.7766 56.5644 -1580.85 GPRESSURE: 2329 -1590.76 -45.2357 -6.48178 -36.0619 -1524.61 48.846 -7.56889 60.3366 -1551.61 ENERGY: 2329 3169.9172 4090.0281 5675.3255 13.1822 -109840.9567 6338.7497 0.0000 0.0000 0.0000 -90553.7540 0.0000 -90553.7540 -90553.7540 0.0000 -1580.8125 -1555.6612 389376.0663 -1580.8125 -1555.6612 LINE MINIMIZER BRACKET: DX 8.70179e-05 1.3138e-05 DU -0.0869436 0.00543685 DUDX -930.759 129.307 289.435 PRESSURE: 2330 -1611.27 -38.9326 -9.74608 -38.9326 -1550.07 56.6169 -9.74608 56.6169 -1580.8 GPRESSURE: 2330 -1590.73 -45.2207 -6.45852 -36.0572 -1524.55 48.8926 -7.54271 60.3902 -1551.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2330 3169.8479 4089.9846 5675.3247 13.1827 -109840.8053 6338.7173 0.0000 0.0000 0.0000 -90553.7482 0.0000 -90553.7482 -90553.7482 0.0000 -1580.7106 -1555.6486 389376.0663 -1580.7106 -1555.6486 LINE MINIMIZER BRACKET: DX 8.70179e-06 1.3138e-05 DU -0.0057267 0.00543685 DUDX 23.2832 129.307 289.435 PRESSURE: 2331 -1611.39 -38.9449 -9.7766 -38.9449 -1550.2 56.5644 -9.7766 56.5644 -1580.85 GPRESSURE: 2331 -1590.76 -45.2357 -6.48179 -36.0619 -1524.61 48.846 -7.56888 60.3366 -1551.61 ENERGY: 2331 3169.9172 4090.0281 5675.3255 13.1822 -109840.9567 6338.7497 0.0000 0.0000 0.0000 -90553.7540 0.0000 -90553.7540 -90553.7540 0.0000 -1580.8125 -1555.6612 389376.0663 -1580.8125 -1555.6612 LINE MINIMIZER REDUCING GRADIENT FROM 12595 TO 12.595 PRESSURE: 2332 -1598.24 -40.4639 -8.61919 -40.4639 -1542.46 61.3748 -8.61919 61.3748 -1569.81 GPRESSURE: 2332 -1584.45 -45.1955 -6.09381 -34.6139 -1523 53.7452 -7.22534 64.3127 -1547.26 ENERGY: 2332 3167.0737 4091.0791 5675.3270 13.1346 -109844.7345 6339.6227 0.0000 0.0000 0.0000 -90558.4974 0.0000 -90558.4974 -90558.4974 0.0000 -1570.1702 -1551.5681 389376.0663 -1570.1702 -1551.5681 PRESSURE: 2333 -1587.85 -41.9996 -7.45498 -41.9996 -1537.62 66.1858 -7.45498 66.1858 -1561.43 GPRESSURE: 2333 -1578.1 -45.1468 -5.69757 -33.1628 -1521.5 58.6067 -6.89284 68.2555 -1542.9 ENERGY: 2333 3166.5714 4092.8004 5675.3495 13.0980 -109848.5131 6340.8053 0.0000 0.0000 0.0000 -90559.8884 0.0000 -90559.8884 -90559.8884 0.0000 -1562.2991 -1547.4990 389376.0663 -1562.2991 -1547.4990 PRESSURE: 2334 -1575.91 -45.1302 -5.1019 -45.1302 -1536.59 75.9751 -5.1019 75.9751 -1552.85 GPRESSURE: 2334 -1565.88 -45.0316 -4.90199 -30.285 -1518.82 68.3509 -6.19664 76.1636 -1534.35 ENERGY: 2334 3172.6163 4098.2593 5675.4575 13.0580 -109856.3331 6344.1273 0.0000 0.0000 0.0000 -90552.8147 0.0000 -90552.8147 -90552.8147 0.0000 -1555.1163 -1539.6816 389376.0663 -1555.1163 -1539.6816 LINE MINIMIZER BRACKET: DX 0.000505978 0.00101196 DU -1.39105 7.07375 DUDX -6098.23 424.019 13579.5 PRESSURE: 2335 -1588.73 -41.8433 -7.57981 -41.8433 -1537.98 65.6862 -7.57981 65.6862 -1562.16 GPRESSURE: 2335 -1578.7 -45.1498 -5.74409 -33.3071 -1521.64 58.1042 -6.93386 67.8438 -1543.35 ENERGY: 2335 3166.5162 4092.5980 5675.3463 13.1012 -109848.1274 6340.6729 0.0000 0.0000 0.0000 -90559.8928 0.0000 -90559.8928 -90559.8928 0.0000 -1562.9538 -1547.8974 389376.0663 -1562.9538 -1547.8974 LINE MINIMIZER BRACKET: DX 0.000455381 5.05978e-05 DU -1.39541 0.00435961 DUDX -6098.23 -229.522 424.019 PRESSURE: 2336 -1588.4 -41.8828 -7.54538 -41.8828 -1537.85 65.8468 -7.54538 65.8468 -1561.89 GPRESSURE: 2336 -1578.48 -45.1321 -5.73847 -33.238 -1521.59 58.266 -6.92997 67.9727 -1543.19 ENERGY: 2336 3166.5335 4092.6708 5675.3475 13.1000 -109848.2665 6340.7207 0.0000 0.0000 0.0000 -90559.8939 0.0000 -90559.8939 -90559.8939 0.0000 -1562.7114 -1547.7511 389376.0663 -1562.7114 -1547.7511 LINE MINIMIZER BRACKET: DX 1.83939e-05 3.22039e-05 DU -0.00112949 0.0054891 DUDX -229.522 8.03929 424.019 LINE MINIMIZER REDUCING GRADIENT FROM 12119.8 TO 12.1198 PRESSURE: 2337 -1569.81 -41.1027 -6.55635 -41.1027 -1519.99 64.5755 -6.55635 64.5755 -1542.89 GPRESSURE: 2337 -1573.57 -45.4572 -5.28427 -33.244 -1516.56 57.139 -5.75594 65.5391 -1535.44 ENERGY: 2337 3162.0788 4092.8429 5675.2829 13.1032 -109849.6661 6341.6781 0.0000 0.0000 0.0000 -90564.6802 0.0000 -90564.6802 -90564.6802 0.0000 -1544.2308 -1541.8595 389376.0663 -1544.2308 -1541.8595 PRESSURE: 2338 -1553.83 -40.3659 -5.60251 -40.3659 -1504.68 63.1906 -5.60251 63.1906 -1526.4 GPRESSURE: 2338 -1568.61 -45.8116 -4.85727 -33.2927 -1511.45 55.8854 -4.60686 62.9826 -1527.67 ENERGY: 2338 3159.7981 4093.5876 5675.2380 13.1132 -109850.9768 6342.9248 0.0000 0.0000 0.0000 -90566.3150 0.0000 -90566.3150 -90566.3150 0.0000 -1528.3037 -1535.9073 389376.0663 -1528.3037 -1535.9073 PRESSURE: 2339 -1530.08 -38.6765 -3.49132 -38.6765 -1482.53 60.2934 -3.49132 60.2934 -1501.43 GPRESSURE: 2339 -1558.95 -46.2676 -3.77366 -33.1673 -1501.75 53.1948 -2.06673 57.6983 -1512.5 ENERGY: 2339 3161.7735 4096.7920 5675.2076 13.1530 -109853.9217 6346.3116 0.0000 0.0000 0.0000 -90560.6840 0.0000 -90560.6840 -90560.6840 0.0000 -1504.6825 -1524.4015 389376.0663 -1504.6825 -1524.4015 LINE MINIMIZER BRACKET: DX 0.000513879 0.00102776 DU -1.63476 5.63101 DUDX -6277.51 -421.972 11362 PRESSURE: 2340 -1551.05 -40.2097 -5.42187 -40.2097 -1502.02 62.8688 -5.42187 62.8688 -1523.48 GPRESSURE: 2340 -1567.72 -45.8712 -4.78152 -33.294 -1510.5 55.5875 -4.38593 62.4255 -1526.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340 3159.6031 4093.8052 5675.2314 13.1160 -109851.3207 6343.2095 0.0000 0.0000 0.0000 -90566.3555 0.0000 -90566.3555 -90566.3555 0.0000 -1525.5161 -1534.8027 389376.0663 -1525.5161 -1534.8027 LINE MINIMIZER BRACKET: DX 0.000102776 0.000924982 DU -0.0405066 5.67152 DUDX -421.972 751.32 11362 PRESSURE: 2341 -1551.92 -40.2413 -5.48651 -40.2413 -1502.86 62.9911 -5.48651 62.9911 -1524.39 GPRESSURE: 2341 -1567.98 -45.8318 -4.81169 -33.2742 -1510.79 55.7024 -4.46417 62.624 -1526.63 ENERGY: 2341 3159.6575 4093.7313 5675.2335 13.1150 -109851.1764 6343.1148 0.0000 0.0000 0.0000 -90566.3242 0.0000 -90566.3242 -90566.3242 0.0000 -1526.3874 -1535.1336 389376.0663 -1526.3874 -1535.1336 LINE MINIMIZER BRACKET: DX 3.37063e-05 0.000924982 DU -0.0312825 5.67152 DUDX 366.496 751.32 11362 PRESSURE: 2342 -1551.05 -40.2097 -5.42187 -40.2097 -1502.02 62.8688 -5.42187 62.8688 -1523.48 GPRESSURE: 2342 -1567.72 -45.8712 -4.78152 -33.294 -1510.5 55.5875 -4.38593 62.4255 -1526.19 ENERGY: 2342 3159.6031 4093.8052 5675.2314 13.1160 -109851.3207 6343.2095 0.0000 0.0000 0.0000 -90566.3555 0.0000 -90566.3555 -90566.3555 0.0000 -1525.5161 -1534.8027 389376.0663 -1525.5161 -1534.8027 LINE MINIMIZER REDUCING GRADIENT FROM 13025.1 TO 13.0251 PRESSURE: 2343 -1548.64 -38.4206 -7.71573 -38.4206 -1497.06 62.8527 -7.71573 62.8527 -1524.78 GPRESSURE: 2343 -1567.72 -45.2308 -7.41781 -33.1087 -1510.81 56.8276 -6.26767 61.9999 -1529.23 ENERGY: 2343 3158.0550 4094.8206 5675.1751 13.1680 -109856.7365 6344.6061 0.0000 0.0000 0.0000 -90570.9116 0.0000 -90570.9116 -90570.9116 0.0000 -1523.4909 -1535.9205 389376.0663 -1523.4909 -1535.9205 PRESSURE: 2344 -1549.25 -36.6601 -9.91679 -36.6601 -1495.22 62.7931 -9.91679 62.7931 -1529.18 GPRESSURE: 2344 -1567.74 -44.5953 -9.9358 -32.9333 -1511.23 58.0379 -8.01606 61.5522 -1532.47 ENERGY: 2344 3158.8157 4096.3944 5675.1435 13.2362 -109862.2557 6346.3330 0.0000 0.0000 0.0000 -90572.3330 0.0000 -90572.3330 -90572.3330 0.0000 -1524.5506 -1537.1471 389376.0663 -1524.5506 -1537.1471 PRESSURE: 2345 -1559.63 -32.9977 -14.6902 -32.9977 -1500.86 62.4442 -14.6902 62.4442 -1546.86 GPRESSURE: 2345 -1567.9 -43.1662 -15.2838 -32.4504 -1512.36 60.2519 -11.8216 60.4634 -1539.01 ENERGY: 2345 3167.2780 4101.2206 5675.1536 13.4217 -109873.4828 6350.8087 0.0000 0.0000 0.0000 -90565.6001 0.0000 -90565.6001 -90565.6001 0.0000 -1535.7836 -1539.7573 389376.0663 -1535.7836 -1539.7573 LINE MINIMIZER BRACKET: DX 0.000477097 0.000954195 DU -1.42142 6.73284 DUDX -6391.63 261.151 13670.9 PRESSURE: 2346 -1549.06 -36.8509 -9.69145 -36.8509 -1495.28 62.8058 -9.69145 62.8058 -1528.58 GPRESSURE: 2346 -1567.73 -44.6747 -9.68188 -32.9645 -1511.2 57.9246 -7.8359 61.6031 -1532.12 ENERGY: 2346 3158.6357 4096.2119 5675.1455 13.2286 -109861.6992 6346.1452 0.0000 0.0000 0.0000 -90572.3322 0.0000 -90572.3322 -90572.3322 0.0000 -1524.3060 -1537.0198 389376.0663 -1524.3060 -1537.0198 LINE MINIMIZER BRACKET: DX 4.77097e-05 0.000954195 DU -0.000740662 6.73284 DUDX -404.986 261.151 13670.9 PRESSURE: 2347 -1549.17 -36.7515 -9.81024 -36.7515 -1495.26 62.8036 -9.81024 62.8036 -1528.91 GPRESSURE: 2347 -1567.75 -44.6347 -9.815 -32.9499 -1511.24 57.9894 -7.93081 61.5815 -1532.32 ENERGY: 2347 3158.7279 4096.3075 5675.1444 13.2326 -109862.0103 6346.2440 0.0000 0.0000 0.0000 -90572.3539 0.0000 -90572.3539 -90572.3539 0.0000 -1524.4486 -1537.1042 389376.0663 -1524.4486 -1537.1042 LINE MINIMIZER BRACKET: DX 2.51934e-05 2.25164e-05 DU -0.0216825 0.0209418 DUDX -404.986 -53.3775 261.151 PRESSURE: 2348 -1549.19 -36.7443 -9.82044 -36.7443 -1495.25 62.8059 -9.82044 62.8059 -1528.94 GPRESSURE: 2348 -1567.76 -44.633 -9.82665 -32.9499 -1511.24 57.9975 -7.93865 61.5824 -1532.33 ENERGY: 2348 3158.7364 4096.3162 5675.1443 13.2329 -109862.0352 6346.2528 0.0000 0.0000 0.0000 -90572.3525 0.0000 -90572.3525 -90572.3525 0.0000 -1524.4588 -1537.1087 389376.0663 -1524.4588 -1537.1087 LINE MINIMIZER BRACKET: DX 2.51934e-05 2.25164e-06 DU -0.0216825 0.00138588 DUDX -404.986 -53.3775 -21.9503 PRESSURE: 2349 -1549.17 -36.7515 -9.81024 -36.7515 -1495.26 62.8036 -9.81024 62.8036 -1528.91 GPRESSURE: 2349 -1567.75 -44.6347 -9.815 -32.9499 -1511.24 57.9894 -7.93081 61.5815 -1532.32 ENERGY: 2349 3158.7279 4096.3075 5675.1444 13.2326 -109862.0103 6346.2440 0.0000 0.0000 0.0000 -90572.3539 0.0000 -90572.3539 -90572.3539 0.0000 -1524.4486 -1537.1042 389376.0663 -1524.4486 -1537.1042 LINE MINIMIZER REDUCING GRADIENT FROM 10749.2 TO 10.7492 PRESSURE: 2350 -1549.51 -35.3408 -7.00094 -35.3408 -1502.21 64.3901 -7.00094 64.3901 -1532.23 GPRESSURE: 2350 -1559.5 -42.5311 -8.13395 -31.3551 -1512.18 62.2548 -6.07292 64.1726 -1530.41 TIMING: 2350 CPU: 387.632, 0.169547/step Wall: 387.632, 0.169547/step, 0.077709 hours remaining, 2582.035156 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: 2350 3161.1583 4095.8423 5675.0868 13.2132 -109869.3773 6347.4365 0.0000 0.0000 0.0000 -90576.6403 0.0000 -90576.6403 -90576.6403 0.0000 -1527.9815 -1534.0332 389376.0663 -1527.9815 -1534.0332 PRESSURE: 2351 -1552.35 -33.9809 -4.20798 -33.9809 -1511.62 65.976 -4.20798 65.976 -1538.03 GPRESSURE: 2351 -1551.47 -40.4793 -6.44131 -29.8096 -1513.28 66.5533 -4.21145 66.7945 -1528.73 ENERGY: 2351 3165.6110 4095.9663 5675.0487 13.2071 -109876.8945 6348.8805 0.0000 0.0000 0.0000 -90578.1809 0.0000 -90578.1809 -90578.1809 0.0000 -1533.9993 -1531.1620 389376.0663 -1533.9993 -1531.1620 PRESSURE: 2352 -1565.23 -31.3098 1.41794 -31.3098 -1538.09 68.9464 1.41794 68.9464 -1556.55 GPRESSURE: 2352 -1535.75 -36.4022 -2.9608 -26.7554 -1516.13 74.9999 -0.377847 71.8979 -1525.53 ENERGY: 2352 3180.5873 4097.9843 5675.0310 13.2343 -109892.1884 6352.5428 0.0000 0.0000 0.0000 -90572.8086 0.0000 -90572.8086 -90572.8086 0.0000 -1553.2870 -1525.8019 389376.0663 -1553.2870 -1525.8019 LINE MINIMIZER BRACKET: DX 0.000539522 0.00107904 DU -1.54061 5.37231 DUDX -5495.37 -233.54 10339.8 PRESSURE: 2353 -1553.18 -33.7052 -3.69613 -33.7052 -1513.8 66.3013 -3.69613 66.3013 -1539.49 GPRESSURE: 2353 -1549.85 -40.0615 -6.14717 -29.4973 -1513.51 67.4228 -3.88244 67.3272 -1528.43 ENERGY: 2353 3166.7441 4096.0619 5675.0435 13.2074 -109878.4012 6349.1999 0.0000 0.0000 0.0000 -90578.1443 0.0000 -90578.1443 -90578.1443 0.0000 -1535.4860 -1530.5962 389376.0663 -1535.4860 -1530.5962 LINE MINIMIZER BRACKET: DX 0.000539522 0.000107904 DU -1.54061 0.0365553 DUDX -5495.37 -233.54 820.276 PRESSURE: 2354 -1552.5 -33.9404 -4.11312 -33.9404 -1512.06 66.0449 -4.11312 66.0449 -1538.31 GPRESSURE: 2354 -1551.14 -40.4095 -6.38996 -29.7616 -1513.33 66.7335 -4.15428 66.9053 -1528.67 ENERGY: 2354 3165.8356 4095.9839 5675.0476 13.2071 -109877.1997 6348.9449 0.0000 0.0000 0.0000 -90578.1806 0.0000 -90578.1806 -90578.1806 0.0000 -1534.2929 -1531.0445 389376.0663 -1534.2929 -1531.0445 LINE MINIMIZER BRACKET: DX 0.000539522 2.20158e-05 DU -1.54061 0.000251514 DUDX -5495.37 -233.54 -18.584 PRESSURE: 2355 -1552.35 -33.9809 -4.20798 -33.9809 -1511.62 65.976 -4.20798 65.976 -1538.03 GPRESSURE: 2355 -1551.47 -40.4793 -6.44131 -29.8096 -1513.28 66.5533 -4.21145 66.7945 -1528.73 ENERGY: 2355 3165.6110 4095.9663 5675.0487 13.2071 -109876.8945 6348.8805 0.0000 0.0000 0.0000 -90578.1809 0.0000 -90578.1809 -90578.1809 0.0000 -1533.9993 -1531.1620 389376.0663 -1533.9993 -1531.1620 LINE MINIMIZER REDUCING GRADIENT FROM 13461.7 TO 13.4617 PRESSURE: 2356 -1562.08 -34.2198 -2.29442 -34.2198 -1515.15 63.6684 -2.29442 63.6684 -1539.83 GPRESSURE: 2356 -1555.93 -40.475 -5.65361 -31.3642 -1512.82 66.1877 -2.29635 64.9409 -1528.09 ENERGY: 2356 3166.6070 4094.0817 5675.0083 13.1552 -109882.1106 6350.1786 0.0000 0.0000 0.0000 -90583.0798 0.0000 -90583.0798 -90583.0798 0.0000 -1539.0182 -1532.2769 389376.0663 -1539.0182 -1532.2769 PRESSURE: 2357 -1574.91 -34.4312 -0.325866 -34.4312 -1521.67 61.2218 -0.325866 61.2218 -1544.49 GPRESSURE: 2357 -1560.7 -40.439 -4.79305 -32.8739 -1512.52 65.7095 -0.310603 62.9822 -1527.58 ENERGY: 2357 3169.7702 4092.9202 5674.9902 13.1110 -109887.5029 6351.7818 0.0000 0.0000 0.0000 -90584.9295 0.0000 -90584.9295 -90584.9295 0.0000 -1547.0224 -1533.5985 389376.0663 -1547.0224 -1533.5985 PRESSURE: 2358 -1608.92 -35.0098 3.53757 -35.0098 -1543.33 56.0565 3.53757 56.0565 -1562.08 GPRESSURE: 2358 -1570.22 -40.514 -3.09901 -36.074 -1512.1 64.5652 3.63929 58.8525 -1526.61 ENERGY: 2358 3182.6344 4092.7612 5675.0211 13.0453 -109898.2861 6355.9308 0.0000 0.0000 0.0000 -90578.8934 0.0000 -90578.8934 -90578.8934 0.0000 -1571.4441 -1536.3106 389376.0663 -1571.4441 -1536.3106 LINE MINIMIZER BRACKET: DX 0.000480948 0.000961895 DU -1.84961 6.03609 DUDX -6920.44 -355.559 12885.7 PRESSURE: 2359 -1577.76 -34.4674 0.0608224 -34.4674 -1523.36 60.7169 0.0608224 60.7169 -1545.82 GPRESSURE: 2359 -1561.6 -40.4265 -4.62519 -33.1686 -1512.51 65.603 0.0829594 62.5775 -1527.55 ENERGY: 2359 3170.6635 4092.7746 5674.9893 13.1031 -109888.6032 6352.1397 0.0000 0.0000 0.0000 -90584.9330 0.0000 -90584.9330 -90584.9330 0.0000 -1548.9817 -1533.8887 389376.0663 -1548.9817 -1533.8887 LINE MINIMIZER BRACKET: DX 9.61895e-05 0.000865706 DU -0.00354706 6.03963 DUDX -355.559 961.503 12885.7 PRESSURE: 2360 -1576.39 -34.4503 -0.11317 -34.4503 -1522.53 60.9582 -0.11317 60.9582 -1545.16 GPRESSURE: 2360 -1561.18 -40.4339 -4.69394 -33.0276 -1512.52 65.6509 -0.094773 62.7705 -1527.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2360 3170.2225 4092.8411 5674.9896 13.1068 -109888.0753 6351.9658 0.0000 0.0000 0.0000 -90584.9494 0.0000 -90584.9494 -90584.9494 0.0000 -1548.0262 -1533.7506 389376.0663 -1548.0262 -1533.7506 LINE MINIMIZER BRACKET: DX 4.98712e-05 4.63184e-05 DU -0.0199745 0.0164274 DUDX -355.559 327.035 961.503 PRESSURE: 2361 -1576.06 -34.4494 -0.16085 -34.4494 -1522.33 61.0103 -0.16085 61.0103 -1545 GPRESSURE: 2361 -1561.08 -40.4381 -4.7158 -32.9967 -1512.51 65.6559 -0.143289 62.8114 -1527.56 ENERGY: 2361 3170.1188 4092.8582 5674.9897 13.1078 -109887.9468 6351.9242 0.0000 0.0000 0.0000 -90584.9481 0.0000 -90584.9481 -90584.9481 0.0000 -1547.7980 -1533.7170 389376.0663 -1547.7980 -1533.7170 LINE MINIMIZER BRACKET: DX 1.12085e-05 4.63184e-05 DU -0.00134132 0.0164274 DUDX 173.514 327.035 961.503 PRESSURE: 2362 -1576.39 -34.4503 -0.113171 -34.4503 -1522.53 60.9582 -0.113171 60.9582 -1545.16 GPRESSURE: 2362 -1561.18 -40.4339 -4.69394 -33.0276 -1512.52 65.6509 -0.0947691 62.7705 -1527.56 ENERGY: 2362 3170.2225 4092.8411 5674.9896 13.1068 -109888.0753 6351.9658 0.0000 0.0000 0.0000 -90584.9494 0.0000 -90584.9494 -90584.9494 0.0000 -1548.0262 -1533.7506 389376.0663 -1548.0262 -1533.7506 LINE MINIMIZER REDUCING GRADIENT FROM 12196.5 TO 12.1965 PRESSURE: 2363 -1572.07 -34.3411 -0.337004 -34.3411 -1517.79 63.699 -0.337004 63.699 -1548.57 GPRESSURE: 2363 -1558.97 -39.7914 -4.81635 -34.0999 -1510.86 67.1163 1.55141 63.29 -1536.43 ENERGY: 2363 3166.7237 4090.4519 5674.9917 13.0736 -109887.5039 6352.8599 0.0000 0.0000 0.0000 -90589.4031 0.0000 -90589.4031 -90589.4031 0.0000 -1546.1442 -1535.4228 389376.0663 -1546.1442 -1535.4228 PRESSURE: 2364 -1570.58 -34.1804 -0.564226 -34.1804 -1515.9 66.5063 -0.564226 66.5063 -1554.9 GPRESSURE: 2364 -1556.95 -39.0781 -4.91107 -35.1188 -1509.4 68.6587 3.22582 63.8918 -1545.58 ENERGY: 2364 3165.3039 4088.6755 5675.0194 13.0548 -109887.1256 6354.0449 0.0000 0.0000 0.0000 -90591.0270 0.0000 -90591.0270 -90591.0270 0.0000 -1547.1280 -1537.3111 389376.0663 -1547.1280 -1537.3111 PRESSURE: 2365 -1575.75 -33.7258 -1.01448 -33.7258 -1520.49 72.2466 -1.01448 72.2466 -1575.47 GPRESSURE: 2365 -1553.07 -37.4992 -5.03616 -37.0157 -1506.83 71.866 6.62757 65.2373 -1563.93 ENERGY: 2365 3168.7374 4086.9594 5675.1510 13.0608 -109886.5024 6357.3122 0.0000 0.0000 0.0000 -90585.2815 0.0000 -90585.2815 -90585.2815 0.0000 -1557.2382 -1541.2772 389376.0663 -1557.2382 -1541.2772 LINE MINIMIZER BRACKET: DX 0.00049181 0.000983619 DU -1.62395 5.74552 DUDX -6205.83 -189.516 11950.8 PRESSURE: 2366 -1570.63 -34.1343 -0.610137 -34.1343 -1515.87 67.0986 -0.610137 67.0986 -1556.45 GPRESSURE: 2366 -1556.57 -38.9205 -4.92661 -35.3067 -1509.13 68.9958 3.55872 64.0428 -1547.39 ENERGY: 2366 3165.2701 4088.3938 5675.0279 13.0528 -109887.0551 6354.3173 0.0000 0.0000 0.0000 -90590.9932 0.0000 -90590.9932 -90590.9932 0.0000 -1547.6507 -1537.6980 389376.0663 -1547.6507 -1537.6980 LINE MINIMIZER BRACKET: DX 0.00049181 9.83619e-05 DU -1.62395 0.0338049 DUDX -6205.83 -189.516 1017.16 PRESSURE: 2367 -1570.57 -34.1717 -0.56929 -34.1717 -1515.89 66.6031 -0.56929 66.6031 -1555.14 GPRESSURE: 2367 -1556.87 -39.0502 -4.91053 -35.1504 -1509.35 68.7102 3.28842 63.9096 -1545.88 ENERGY: 2367 3165.2918 4088.6237 5675.0208 13.0544 -109887.1014 6354.0924 0.0000 0.0000 0.0000 -90591.0182 0.0000 -90591.0182 -90591.0182 0.0000 -1547.2016 -1537.3684 389376.0663 -1547.2016 -1537.3684 LINE MINIMIZER BRACKET: DX 0.00049181 1.74806e-05 DU -1.62395 0.00879122 DUDX -6205.83 -189.516 24.8007 PRESSURE: 2368 -1570.59 -34.1792 -0.569749 -34.1792 -1515.9 66.5191 -0.569749 66.5191 -1554.93 GPRESSURE: 2368 -1556.94 -39.074 -4.9157 -35.1227 -1509.39 68.6652 3.22993 63.8938 -1545.63 ENERGY: 2368 3165.3021 4088.6684 5675.0196 13.0548 -109887.1248 6354.0514 0.0000 0.0000 0.0000 -90591.0286 0.0000 -90591.0286 -90591.0286 0.0000 -1547.1405 -1537.3215 389376.0663 -1547.1405 -1537.3215 LINE MINIMIZER BRACKET: DX 2.3922e-06 1.50884e-05 DU -0.00161228 0.0104035 DUDX -189.516 -160.165 24.8007 PRESSURE: 2369 -1570.59 -34.1774 -0.568775 -34.1774 -1515.9 66.5255 -0.568775 66.5255 -1554.95 GPRESSURE: 2369 -1556.94 -39.0709 -4.91424 -35.124 -1509.39 68.6679 3.23672 63.893 -1545.65 ENERGY: 2369 3165.3010 4088.6639 5675.0197 13.0548 -109887.1239 6354.0555 0.0000 0.0000 0.0000 -90591.0291 0.0000 -90591.0291 -90591.0291 0.0000 -1547.1479 -1537.3278 389376.0663 -1547.1479 -1537.3278 LINE MINIMIZER BRACKET: DX 1.50884e-06 1.35796e-05 DU -0.000471625 0.0108751 DUDX -160.165 -141.675 24.8007 PRESSURE: 2370 -1570.59 -34.1762 -0.570045 -34.1762 -1515.9 66.533 -0.570045 66.533 -1554.97 GPRESSURE: 2370 -1556.94 -39.0682 -4.91533 -35.1256 -1509.39 68.6721 3.24078 63.8945 -1545.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2370 3165.3000 4088.6598 5675.0198 13.0547 -109887.1239 6354.0592 0.0000 0.0000 0.0000 -90591.0304 0.0000 -90591.0304 -90591.0304 0.0000 -1547.1554 -1537.3341 389376.0663 -1547.1554 -1537.3341 LINE MINIMIZER BRACKET: DX 1.35796e-06 1.22216e-05 DU -0.00131738 0.0121925 DUDX -141.675 -125.048 24.8007 PRESSURE: 2371 -1570.59 -34.1757 -0.570577 -34.1757 -1515.9 66.5404 -0.570577 66.5404 -1554.99 GPRESSURE: 2371 -1556.93 -39.0663 -4.91555 -35.1281 -1509.39 68.6765 3.24517 63.8965 -1545.7 ENERGY: 2371 3165.2991 4088.6562 5675.0199 13.0547 -109887.1237 6354.0625 0.0000 0.0000 0.0000 -90591.0313 0.0000 -90591.0313 -90591.0313 0.0000 -1547.1620 -1537.3396 389376.0663 -1547.1620 -1537.3396 LINE MINIMIZER BRACKET: DX 1.22216e-06 1.09995e-05 DU -0.00091809 0.0131106 DUDX -125.048 -110.054 24.8007 PRESSURE: 2372 -1570.59 -34.1755 -0.572007 -34.1755 -1515.9 66.55 -0.572007 66.55 -1555 GPRESSURE: 2372 -1556.93 -39.065 -4.91652 -35.1306 -1509.38 68.6832 3.24785 63.9009 -1545.71 ENERGY: 2372 3165.2983 4088.6529 5675.0200 13.0547 -109887.1186 6354.0655 0.0000 0.0000 0.0000 -90591.0272 0.0000 -90591.0272 -90591.0272 0.0000 -1547.1630 -1537.3395 389376.0663 -1547.1630 -1537.3395 LINE MINIMIZER BRACKET: DX 1.22216e-06 1.09995e-06 DU -0.00091809 0.00414748 DUDX -125.048 -110.054 -96.5356 PRESSURE: 2373 -1570.59 -34.1757 -0.570576 -34.1757 -1515.9 66.5404 -0.570576 66.5404 -1554.99 GPRESSURE: 2373 -1556.93 -39.0663 -4.91556 -35.1281 -1509.39 68.6765 3.24517 63.8965 -1545.7 ENERGY: 2373 3165.2991 4088.6562 5675.0199 13.0547 -109887.1237 6354.0625 0.0000 0.0000 0.0000 -90591.0314 0.0000 -90591.0314 -90591.0314 0.0000 -1547.1620 -1537.3396 389376.0663 -1547.1620 -1537.3396 LINE MINIMIZER REDUCING GRADIENT FROM 11348.6 TO 11.3486 PRESSURE: 2374 -1565.54 -32.2263 0.0514694 -32.2263 -1514.88 67.8064 0.0514694 67.8064 -1548.56 GPRESSURE: 2374 -1553.52 -37.2447 -4.03224 -34.0005 -1510.28 68.9361 4.54055 62.726 -1544.01 ENERGY: 2374 3163.4135 4086.4090 5674.9959 12.9968 -109888.5266 6355.1037 0.0000 0.0000 0.0000 -90595.6077 0.0000 -90595.6077 -90595.6077 0.0000 -1542.9944 -1535.9348 389376.0663 -1542.9944 -1535.9348 PRESSURE: 2375 -1562.96 -30.3032 0.637327 -30.3032 -1516.27 69.0397 0.637327 69.0397 -1544.52 GPRESSURE: 2375 -1550.19 -35.4396 -3.16593 -32.8975 -1511.2 69.21 5.83355 61.5529 -1542.35 ENERGY: 2375 3163.3803 4084.6202 5674.9945 12.9577 -109889.9577 6356.4001 0.0000 0.0000 0.0000 -90597.6049 0.0000 -90597.6049 -90597.6049 0.0000 -1541.2499 -1534.5803 389376.0663 -1541.2499 -1534.5803 PRESSURE: 2376 -1565.03 -26.4884 1.84348 -26.4884 -1526.21 71.0947 1.84348 71.0947 -1543.81 GPRESSURE: 2376 -1543.65 -31.8601 -1.30824 -30.7488 -1513 69.415 8.52948 58.8704 -1539.4 ENERGY: 2376 3168.8738 4082.4181 5675.0597 12.9343 -109892.9040 6359.7785 0.0000 0.0000 0.0000 -90593.8395 0.0000 -90593.8395 -90593.8395 0.0000 -1545.0151 -1532.0120 389376.0663 -1545.0151 -1532.0120 LINE MINIMIZER BRACKET: DX 0.000514034 0.00102807 DU -1.99723 3.76541 DUDX -6389.93 -1424.86 8551.24 PRESSURE: 2377 -1562.72 -29.7586 0.807546 -29.7586 -1517.12 69.3455 0.807546 69.3455 -1543.89 GPRESSURE: 2377 -1549.32 -34.9262 -2.9115 -32.5834 -1511.47 69.2486 6.20495 61.1914 -1541.97 ENERGY: 2377 3163.7030 4084.2014 5674.9982 12.9500 -109890.4093 6356.8095 0.0000 0.0000 0.0000 -90597.7472 0.0000 -90597.7472 -90597.7472 0.0000 -1541.2406 -1534.2530 389376.0663 -1541.2406 -1534.2530 LINE MINIMIZER BRACKET: DX 0.000143967 0.000884101 DU -0.142207 3.90761 DUDX -1424.86 -31.5738 8551.24 PRESSURE: 2378 -1562.62 -29.4032 0.937029 -29.4032 -1517.73 69.4893 0.937029 69.4893 -1543.58 GPRESSURE: 2378 -1548.73 -34.5903 -2.72662 -32.3706 -1511.65 69.2299 6.45725 60.924 -1541.72 ENERGY: 2378 3163.9732 4083.9620 5675.0013 12.9460 -109890.6698 6357.0712 0.0000 0.0000 0.0000 -90597.7161 0.0000 -90597.7161 -90597.7161 0.0000 -1541.3112 -1534.0364 389376.0663 -1541.3112 -1534.0364 LINE MINIMIZER BRACKET: DX 0.000143967 8.84101e-05 DU -0.142207 0.0310403 DUDX -1424.86 -31.5738 824.434 PRESSURE: 2379 -1562.72 -29.719 0.833002 -29.719 -1517.18 69.356 0.833002 69.356 -1543.87 GPRESSURE: 2379 -1549.28 -34.8886 -2.88118 -32.5591 -1511.49 69.2427 6.24183 61.1614 -1541.96 ENERGY: 2379 3163.7276 4084.1768 5674.9985 12.9496 -109890.4461 6356.8354 0.0000 0.0000 0.0000 -90597.7583 0.0000 -90597.7583 -90597.7583 0.0000 -1541.2551 -1534.2421 389376.0663 -1541.2551 -1534.2421 LINE MINIMIZER BRACKET: DX 8.84101e-06 7.95691e-05 DU -0.0111088 0.0421491 DUDX -31.5738 53.9831 824.434 PRESSURE: 2380 -1562.72 -29.7231 0.830447 -29.7231 -1517.17 69.3555 0.830447 69.3555 -1543.87 GPRESSURE: 2380 -1549.28 -34.8924 -2.88422 -32.5617 -1511.49 69.2439 6.23816 61.1648 -1541.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2380 3163.7251 4084.1793 5674.9984 12.9496 -109890.4432 6356.8328 0.0000 0.0000 0.0000 -90597.7580 0.0000 -90597.7580 -90597.7580 0.0000 -1541.2545 -1534.2441 389376.0663 -1541.2545 -1534.2441 LINE MINIMIZER BRACKET: DX 8.84101e-07 7.95691e-05 DU -0.000219971 0.0421491 DUDX 45.4324 53.9831 824.434 PRESSURE: 2381 -1562.72 -29.719 0.833002 -29.719 -1517.18 69.356 0.833002 69.356 -1543.87 GPRESSURE: 2381 -1549.28 -34.8886 -2.88118 -32.5591 -1511.49 69.2427 6.24183 61.1614 -1541.96 ENERGY: 2381 3163.7276 4084.1768 5674.9985 12.9496 -109890.4461 6356.8354 0.0000 0.0000 0.0000 -90597.7583 0.0000 -90597.7583 -90597.7583 0.0000 -1541.2551 -1534.2421 389376.0663 -1541.2551 -1534.2421 LINE MINIMIZER REDUCING GRADIENT FROM 13850.2 TO 13.8502 PRESSURE: 2382 -1576.58 -29.3056 0.673253 -29.3056 -1523.95 66.457 0.673253 66.457 -1548.71 GPRESSURE: 2382 -1557.84 -34.0668 -3.93193 -32.1883 -1511.27 67.8071 4.89495 58.5089 -1540.36 ENERGY: 2382 3166.0377 4083.7027 5674.9249 12.9487 -109898.0271 6358.0892 0.0000 0.0000 0.0000 -90602.3238 0.0000 -90602.3238 -90602.3238 0.0000 -1549.7458 -1536.4902 389376.0663 -1549.7458 -1536.4902 PRESSURE: 2383 -1593.84 -28.9307 0.683503 -28.9307 -1534 63.5791 0.683503 63.5791 -1556.8 GPRESSURE: 2383 -1566.91 -33.3049 -4.81648 -31.8893 -1511.35 66.4084 3.72221 55.9028 -1539.14 ENERGY: 2383 3170.7260 4083.8431 5674.8748 12.9658 -109905.9614 6359.6573 0.0000 0.0000 0.0000 -90603.8943 0.0000 -90603.8943 -90603.8943 0.0000 -1561.5451 -1539.1316 389376.0663 -1561.5451 -1539.1316 PRESSURE: 2384 -1637.09 -28.097 0.54517 -28.097 -1563.29 57.6542 0.54517 57.6542 -1581.68 GPRESSURE: 2384 -1585.04 -31.7525 -6.72707 -31.3175 -1511.85 63.5022 1.21013 50.5726 -1536.72 ENERGY: 2384 3187.2660 4085.9684 5674.8446 13.0539 -109921.8490 6363.7651 0.0000 0.0000 0.0000 -90596.9509 0.0000 -90596.9509 -90596.9509 0.0000 -1594.0207 -1544.5362 389376.0663 -1594.0207 -1544.5362 LINE MINIMIZER BRACKET: DX 0.000458553 0.000917107 DU -1.57045 6.94333 DUDX -6718.22 439.953 14879.1 PRESSURE: 2385 -1592.02 -29.0008 0.642199 -29.0008 -1532.86 63.8718 0.642199 63.8718 -1555.87 GPRESSURE: 2385 -1566.03 -33.413 -4.76734 -31.9505 -1511.34 66.5532 3.79824 56.1672 -1539.27 ENERGY: 2385 3170.1501 4083.8014 5674.8788 12.9633 -109905.1850 6359.4861 0.0000 0.0000 0.0000 -90603.9053 0.0000 -90603.9053 -90603.9053 0.0000 -1560.2490 -1538.8821 389376.0663 -1560.2490 -1538.8821 LINE MINIMIZER BRACKET: DX 0.000412698 4.58553e-05 DU -1.58145 0.0110067 DUDX -6718.22 -277.115 439.953 PRESSURE: 2386 -1592.51 -28.9792 0.645698 -28.9792 -1533.17 63.7897 0.645698 63.7897 -1556.12 GPRESSURE: 2386 -1566.28 -33.3807 -4.78778 -31.931 -1511.35 66.5111 3.77027 56.0933 -1539.24 ENERGY: 2386 3170.3020 4083.8120 5674.8777 12.9640 -109905.4017 6359.5317 0.0000 0.0000 0.0000 -90603.9143 0.0000 -90603.9143 -90603.9143 0.0000 -1560.6020 -1538.9578 389376.0663 -1560.6020 -1538.9578 LINE MINIMIZER BRACKET: DX 1.22859e-05 3.35695e-05 DU -0.00902926 0.020036 DUDX -277.115 -84.97 439.953 PRESSURE: 2387 -1592.65 -28.9761 0.651602 -28.9761 -1533.26 63.7642 0.651602 63.7642 -1556.2 GPRESSURE: 2387 -1566.34 -33.3747 -4.78931 -31.9285 -1511.36 66.4961 3.76759 56.0698 -1539.24 ENERGY: 2387 3170.3439 4083.8150 5674.8774 12.9642 -109905.4615 6359.5442 0.0000 0.0000 0.0000 -90603.9169 0.0000 -90603.9169 -90603.9169 0.0000 -1560.6994 -1538.9787 389376.0663 -1560.6994 -1538.9787 LINE MINIMIZER BRACKET: DX 3.35695e-06 3.02125e-05 DU -0.00263888 0.0226749 DUDX -84.97 -32.4652 439.953 PRESSURE: 2388 -1592.77 -28.9675 0.652826 -28.9675 -1533.34 63.7469 0.652826 63.7469 -1556.27 GPRESSURE: 2388 -1566.4 -33.3636 -4.7934 -31.9201 -1511.36 66.4885 3.76062 56.0549 -1539.24 ENERGY: 2388 3170.3816 4083.8177 5674.8771 12.9643 -109905.5199 6359.5554 0.0000 0.0000 0.0000 -90603.9237 0.0000 -90603.9237 -90603.9237 0.0000 -1560.7918 -1539.0025 389376.0663 -1560.7918 -1539.0025 LINE MINIMIZER BRACKET: DX 3.02125e-06 2.71913e-05 DU -0.00679344 0.0294683 DUDX -32.4652 14.7862 439.953 PRESSURE: 2389 -1592.76 -28.9677 0.650448 -28.9677 -1533.33 63.7496 0.650448 63.7496 -1556.26 GPRESSURE: 2389 -1566.4 -33.3639 -4.79526 -31.9203 -1511.36 66.49 3.75901 56.0571 -1539.24 ENERGY: 2389 3170.3778 4083.8174 5674.8771 12.9643 -109905.5121 6359.5543 0.0000 0.0000 0.0000 -90603.9211 0.0000 -90603.9211 -90603.9211 0.0000 -1560.7806 -1538.9982 389376.0663 -1560.7806 -1538.9982 LINE MINIMIZER BRACKET: DX 3.02125e-07 2.71913e-05 DU -0.00262635 0.0294683 DUDX 10.0581 14.7862 439.953 PRESSURE: 2390 -1592.77 -28.9675 0.652826 -28.9675 -1533.34 63.7469 0.652826 63.7469 -1556.27 GPRESSURE: 2390 -1566.4 -33.3636 -4.7934 -31.9201 -1511.36 66.4885 3.76062 56.0549 -1539.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2390 3170.3816 4083.8177 5674.8771 12.9643 -109905.5199 6359.5554 0.0000 0.0000 0.0000 -90603.9237 0.0000 -90603.9237 -90603.9237 0.0000 -1560.7918 -1539.0025 389376.0663 -1560.7918 -1539.0025 LINE MINIMIZER REDUCING GRADIENT FROM 12088.6 TO 12.0886 PRESSURE: 2391 -1588.88 -29.5789 3.58106 -29.5789 -1533.17 64.5922 3.58106 64.5922 -1564.43 GPRESSURE: 2391 -1559.85 -32.4047 -3.12454 -31.3823 -1506.95 67.7842 5.16792 58.1239 -1541.34 ENERGY: 2391 3171.9089 4084.7332 5674.7434 13.0412 -109913.0111 6360.1147 0.0000 0.0000 0.0000 -90608.4696 0.0000 -90608.4696 -90608.4696 0.0000 -1562.1623 -1536.0455 389376.0663 -1562.1623 -1536.0455 PRESSURE: 2392 -1587.74 -30.1332 6.46679 -30.1332 -1535.59 65.4224 6.46679 65.4224 -1575.26 GPRESSURE: 2392 -1553.47 -31.4054 -1.50404 -30.8048 -1502.51 69.0702 6.53633 60.1759 -1543.58 ENERGY: 2392 3175.4061 4086.1807 5674.6297 13.1306 -109920.5990 6360.9536 0.0000 0.0000 0.0000 -90610.2983 0.0000 -90610.2983 -90610.2983 0.0000 -1566.1987 -1533.1905 389376.0663 -1566.1987 -1533.1905 PRESSURE: 2393 -1593.44 -31.3577 12.3689 -31.3577 -1548.36 67.1905 12.3689 67.1905 -1604.64 GPRESSURE: 2393 -1540.99 -29.5819 1.87245 -29.8593 -1493.8 71.7165 9.39522 64.3513 -1548.19 ENERGY: 2393 3188.3349 4090.6707 5674.4619 13.3469 -109935.9545 6363.4927 0.0000 0.0000 0.0000 -90605.6474 0.0000 -90605.6474 -90605.6474 0.0000 -1582.1473 -1527.6582 389376.0663 -1582.1473 -1527.6582 LINE MINIMIZER BRACKET: DX 0.000489679 0.000979359 DU -1.82878 4.65092 DUDX -6478.65 -849.969 10500.3 PRESSURE: 2394 -1587.84 -30.2774 7.01638 -30.2774 -1536.4 65.5969 7.01638 65.5969 -1577.69 GPRESSURE: 2394 -1552.21 -31.245 -1.20569 -30.7259 -1501.65 69.3339 6.78426 60.5928 -1543.99 ENERGY: 2394 3176.3423 4086.5340 5674.6093 13.1500 -109922.1141 6361.1554 0.0000 0.0000 0.0000 -90610.3231 0.0000 -90610.3231 -90610.3231 0.0000 -1567.3115 -1532.6181 389376.0663 -1567.3115 -1532.6181 LINE MINIMIZER BRACKET: DX 9.79359e-05 0.000881423 DU -0.0247164 4.67564 DUDX -849.969 279.051 10500.3 PRESSURE: 2395 -1587.82 -30.2384 6.85863 -30.2384 -1536.18 65.5615 6.85863 65.5615 -1577.08 GPRESSURE: 2395 -1552.56 -31.2853 -1.29807 -30.7454 -1501.88 69.2767 6.70567 60.4917 -1543.92 ENERGY: 2395 3176.0889 4086.4392 5674.6146 13.1449 -109921.7336 6361.1013 0.0000 0.0000 0.0000 -90610.3449 0.0000 -90610.3449 -90610.3449 0.0000 -1567.0267 -1532.7861 389376.0663 -1567.0267 -1532.7861 LINE MINIMIZER BRACKET: DX 7.22228e-05 2.57131e-05 DU -0.0465374 0.021821 DUDX -849.969 -17.5152 279.051 PRESSURE: 2396 -1587.83 -30.242 6.87456 -30.242 -1536.21 65.5654 6.87456 65.5654 -1577.14 GPRESSURE: 2396 -1552.54 -31.2811 -1.28828 -30.7431 -1501.86 69.283 6.71348 60.502 -1543.93 ENERGY: 2396 3176.1140 4086.4486 5674.6141 13.1454 -109921.7766 6361.1067 0.0000 0.0000 0.0000 -90610.3480 0.0000 -90610.3480 -90610.3480 0.0000 -1567.0596 -1532.7741 389376.0663 -1567.0596 -1532.7741 LINE MINIMIZER BRACKET: DX 2.57131e-06 2.31418e-05 DU -0.00307219 0.0248931 DUDX -17.5152 12.0866 279.051 LINE MINIMIZER REDUCING GRADIENT FROM 12249.5 TO 12.2495 PRESSURE: 2397 -1575.34 -28.0985 6.68112 -28.0985 -1523.05 65.5141 6.68112 65.5141 -1562.99 GPRESSURE: 2397 -1551.08 -28.8121 -0.500521 -28.8894 -1500 67.4454 7.11962 60.1652 -1538.62 ENERGY: 2397 3172.5804 4087.2658 5674.4893 13.1917 -109924.1195 6361.7015 0.0000 0.0000 0.0000 -90614.8907 0.0000 -90614.8907 -90614.8907 0.0000 -1553.7939 -1529.8997 389376.0663 -1553.7939 -1529.8997 PRESSURE: 2398 -1565.52 -25.9038 6.50883 -25.9038 -1512.55 65.3861 6.50883 65.3861 -1551.46 GPRESSURE: 2398 -1549.74 -26.3019 0.314317 -26.9907 -1498.18 65.5448 7.54701 59.7573 -1533.38 ENERGY: 2398 3171.0638 4088.6380 5674.3870 13.2553 -109926.5061 6362.5681 0.0000 0.0000 0.0000 -90616.5940 0.0000 -90616.5940 -90616.5940 0.0000 -1543.1779 -1527.1021 389376.0663 -1543.1779 -1527.1021 PRESSURE: 2399 -1553.52 -21.5227 6.31639 -21.5227 -1499.82 65.1086 6.31639 65.1086 -1536.25 GPRESSURE: 2399 -1547.07 -21.3426 2.08853 -23.284 -1494.99 61.7154 8.57321 58.9173 -1523.07 ENERGY: 2399 3174.0958 4093.0478 5674.2496 13.4343 -109931.3936 6365.1393 0.0000 0.0000 0.0000 -90611.4268 0.0000 -90611.4268 -90611.4268 0.0000 -1529.8638 -1521.7076 389376.0663 -1529.8638 -1521.7076 LINE MINIMIZER BRACKET: DX 0.000482195 0.00096439 DU -1.70321 5.16717 DUDX -6410.83 -559.113 11224.4 PRESSURE: 2400 -1563.84 -25.4546 6.50021 -25.4546 -1510.75 65.3393 6.50021 65.3393 -1549.42 GPRESSURE: 2400 -1549.45 -25.7908 0.501563 -26.605 -1497.81 65.1421 7.6605 59.6531 -1532.28 TIMING: 2400 CPU: 396.482, 0.177007/step Wall: 396.482, 0.177007/step, 0.0786698 hours remaining, 2581.585938 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: 2400 3171.0027 4088.9790 5674.3692 13.2701 -109926.9492 6362.7745 0.0000 0.0000 0.0000 -90616.5536 0.0000 -90616.5536 -90616.5536 0.0000 -1541.3331 -1526.5120 389376.0663 -1541.3331 -1526.5120 LINE MINIMIZER BRACKET: DX 0.000482195 9.6439e-05 DU -1.70321 0.0403061 DUDX -6410.83 -559.113 614.205 PRESSURE: 2401 -1565.01 -25.7644 6.52777 -25.7644 -1512.02 65.3575 6.52777 65.3575 -1550.86 GPRESSURE: 2401 -1549.63 -26.1438 0.389743 -26.8684 -1498.07 65.4147 7.60119 59.7114 -1533.06 ENERGY: 2401 3171.0381 4088.7333 5674.3818 13.2594 -109926.6233 6362.6260 0.0000 0.0000 0.0000 -90616.5847 0.0000 -90616.5847 -90616.5847 0.0000 -1542.6300 -1526.9228 389376.0663 -1542.6300 -1526.9228 LINE MINIMIZER BRACKET: DX 0.000482195 2.75933e-05 DU -1.70321 0.00926565 DUDX -6410.83 -559.113 -223.393 PRESSURE: 2402 -1565.52 -25.9038 6.50883 -25.9038 -1512.55 65.3861 6.50883 65.3861 -1551.46 GPRESSURE: 2402 -1549.74 -26.3019 0.314314 -26.9907 -1498.18 65.5448 7.54701 59.7573 -1533.38 ENERGY: 2402 3171.0638 4088.6380 5674.3870 13.2553 -109926.5061 6362.5681 0.0000 0.0000 0.0000 -90616.5940 0.0000 -90616.5940 -90616.5940 0.0000 -1543.1779 -1527.1021 389376.0663 -1543.1779 -1527.1021 LINE MINIMIZER REDUCING GRADIENT FROM 11927.4 TO 11.9274 PRESSURE: 2403 -1550.21 -24.6154 6.33837 -24.6154 -1495.55 64.0831 6.33837 64.0831 -1533.9 GPRESSURE: 2403 -1549.79 -24.3769 1.75326 -24.9046 -1495.68 64.0114 8.37146 58.9836 -1530.82 ENERGY: 2403 3165.8513 4089.3937 5674.2794 13.2102 -109926.6884 6362.9626 0.0000 0.0000 0.0000 -90620.9913 0.0000 -90620.9913 -90620.9913 0.0000 -1526.5521 -1525.4308 389376.0663 -1526.5521 -1525.4308 PRESSURE: 2404 -1537.57 -23.3836 6.16559 -23.3836 -1481.32 62.7701 6.16559 62.7701 -1519.03 GPRESSURE: 2404 -1550.13 -22.5454 3.18052 -22.9157 -1493.49 62.4729 9.17538 58.2012 -1528.56 ENERGY: 2404 3162.6889 4090.6780 5674.1950 13.1863 -109927.1343 6363.6161 0.0000 0.0000 0.0000 -90622.7699 0.0000 -90622.7699 -90622.7699 0.0000 -1512.6427 -1524.0591 389376.0663 -1512.6427 -1524.0591 PRESSURE: 2405 -1519.67 -20.8323 6.00991 -20.8323 -1460.29 60.2941 6.00991 60.2941 -1496.75 GPRESSURE: 2405 -1550.97 -18.8996 6.16142 -18.9669 -1489.09 59.5194 10.9238 56.7371 -1524.3 ENERGY: 2405 3162.5206 4094.8342 5674.0962 13.2054 -109928.0837 6365.7197 0.0000 0.0000 0.0000 -90617.7076 0.0000 -90617.7076 -90617.7076 0.0000 -1492.2343 -1521.4544 389376.0663 -1492.2343 -1521.4544 LINE MINIMIZER BRACKET: DX 0.000496028 0.000992055 DU -1.77866 5.06229 DUDX -6244.11 -549.618 10904.4 PRESSURE: 2406 -1535.25 -23.1434 6.16417 -23.1434 -1478.74 62.5033 6.16417 62.5033 -1516.29 GPRESSURE: 2406 -1550.11 -22.1889 3.49523 -22.5289 -1493.01 62.1592 9.36574 58.0371 -1528.06 ENERGY: 2406 3162.3024 4090.9984 5674.1809 13.1842 -109927.1621 6363.7783 0.0000 0.0000 0.0000 -90622.7180 0.0000 -90622.7180 -90622.7180 0.0000 -1510.0943 -1523.7271 389376.0663 -1510.0943 -1523.7271 LINE MINIMIZER BRACKET: DX 0.000496028 9.92055e-05 DU -1.77866 0.0519309 DUDX -6244.11 -549.618 591.309 PRESSURE: 2407 -1536.97 -23.3088 6.17051 -23.3088 -1480.65 62.692 6.17051 62.692 -1518.31 GPRESSURE: 2407 -1550.12 -22.4409 3.26688 -22.803 -1493.36 62.3816 9.22991 58.1495 -1528.43 ENERGY: 2407 3162.5821 4090.7581 5674.1913 13.1857 -109927.1380 6363.6567 0.0000 0.0000 0.0000 -90622.7642 0.0000 -90622.7642 -90622.7642 0.0000 -1511.9774 -1523.9710 389376.0663 -1511.9774 -1523.9710 LINE MINIMIZER BRACKET: DX 0.000496028 2.54058e-05 DU -1.77866 0.00571473 DUDX -6244.11 -549.618 -257.511 PRESSURE: 2408 -1537.57 -23.3836 6.16559 -23.3836 -1481.32 62.7701 6.16559 62.7701 -1519.03 GPRESSURE: 2408 -1550.13 -22.5454 3.18052 -22.9157 -1493.49 62.4729 9.17538 58.2012 -1528.56 ENERGY: 2408 3162.6889 4090.6780 5674.1950 13.1863 -109927.1343 6363.6161 0.0000 0.0000 0.0000 -90622.7699 0.0000 -90622.7699 -90622.7699 0.0000 -1512.6427 -1524.0591 389376.0663 -1512.6427 -1524.0591 LINE MINIMIZER REDUCING GRADIENT FROM 12047.2 TO 12.0472 PRESSURE: 2409 -1527.94 -25.9755 9.82922 -25.9755 -1477.37 62.6496 9.82922 62.6496 -1517.59 GPRESSURE: 2409 -1542.44 -24.0132 6.18711 -23.4845 -1491.06 63.1537 11.5891 59.5114 -1530.67 ENERGY: 2409 3161.8264 4092.3385 5674.0901 13.1243 -109932.6583 6363.8699 0.0000 0.0000 0.0000 -90627.4091 0.0000 -90627.4091 -90627.4091 0.0000 -1507.6308 -1521.3871 389376.0663 -1507.6308 -1521.3871 PRESSURE: 2410 -1520.87 -28.4978 13.5209 -28.4978 -1476.24 62.6486 13.5209 62.6486 -1518.5 GPRESSURE: 2410 -1534.93 -25.4411 9.20079 -24.0207 -1489 63.9393 14.0119 60.9175 -1532.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2410 3162.7332 4094.5263 5674.0059 13.0825 -109938.3346 6364.3840 0.0000 0.0000 0.0000 -90629.6027 0.0000 -90629.6027 -90629.6027 0.0000 -1505.2030 -1518.8862 389376.0663 -1505.2030 -1518.8862 PRESSURE: 2411 -1514.18 -33.4159 21.0272 -33.4159 -1481.35 62.5869 21.0272 62.5869 -1527.94 GPRESSURE: 2411 -1520.17 -28.3081 15.2684 -25.1097 -1484.9 65.379 18.9449 63.5911 -1537.27 ENERGY: 2411 3169.8558 4100.4862 5673.9008 13.0592 -109949.8784 6366.2131 0.0000 0.0000 0.0000 -90626.3633 0.0000 -90626.3633 -90626.3633 0.0000 -1507.8229 -1514.1125 389376.0663 -1507.8229 -1514.1125 LINE MINIMIZER BRACKET: DX 0.00048975 0.000979499 DU -2.19365 3.23941 DUDX -6892.11 -1728.98 8651.07 PRESSURE: 2412 -1518.93 -29.3498 14.7976 -29.3498 -1476.46 62.6262 14.7976 62.6262 -1519.47 GPRESSURE: 2412 -1532.28 -25.9271 10.2419 -24.1999 -1488.33 64.1862 14.8477 61.3725 -1533.54 ENERGY: 2412 3163.4523 4095.3991 5673.9819 13.0727 -109940.3059 6364.6214 0.0000 0.0000 0.0000 -90629.7786 0.0000 -90629.7786 -90629.7786 0.0000 -1504.9523 -1518.0523 389376.0663 -1504.9523 -1518.0523 LINE MINIMIZER BRACKET: DX 0.000168137 0.000811363 DU -0.175837 3.41525 DUDX -1728.98 47.1222 8651.07 PRESSURE: 2413 -1519.1 -29.2616 14.6659 -29.2616 -1476.43 62.6364 14.6659 62.6364 -1519.36 GPRESSURE: 2413 -1532.55 -25.8742 10.1335 -24.1789 -1488.41 64.1694 14.7598 61.3348 -1533.46 ENERGY: 2413 3163.3710 4095.3090 5673.9842 13.0736 -109940.1100 6364.5962 0.0000 0.0000 0.0000 -90629.7759 0.0000 -90629.7759 -90629.7759 0.0000 -1504.9657 -1518.1372 389376.0663 -1504.9657 -1518.1372 LINE MINIMIZER BRACKET: DX 1.68137e-05 0.000811363 DU -0.00262699 3.41525 DUDX -130.563 47.1222 8651.07 PRESSURE: 2414 -1518.95 -29.3384 14.7767 -29.3384 -1476.45 62.629 14.7767 62.629 -1519.46 GPRESSURE: 2414 -1532.32 -25.9198 10.2236 -24.1961 -1488.33 64.1857 14.8319 61.3696 -1533.54 ENERGY: 2414 3163.4428 4095.3886 5673.9821 13.0728 -109940.2842 6364.6185 0.0000 0.0000 0.0000 -90629.7794 0.0000 -90629.7794 -90629.7794 0.0000 -1504.9547 -1518.0633 389376.0663 -1504.9547 -1518.0633 LINE MINIMIZER BRACKET: DX 1.48657e-05 1.94798e-06 DU -0.00347473 0.000847743 DUDX -130.563 26.5759 47.1222 PRESSURE: 2415 -1518.96 -29.3323 14.7669 -29.3323 -1476.45 62.6288 14.7669 62.6288 -1519.45 GPRESSURE: 2415 -1532.33 -25.9168 10.2158 -24.196 -1488.35 64.1831 14.826 61.3653 -1533.53 ENERGY: 2415 3163.4355 4095.3807 5673.9823 13.0729 -109940.2668 6364.6162 0.0000 0.0000 0.0000 -90629.7792 0.0000 -90629.7792 -90629.7792 0.0000 -1504.9557 -1518.0706 389376.0663 -1504.9557 -1518.0706 LINE MINIMIZER BRACKET: DX 1.48657e-06 1.94798e-06 DU -0.000253732 0.000847743 DUDX 10.806 26.5759 47.1222 PRESSURE: 2416 -1518.95 -29.3384 14.7767 -29.3384 -1476.45 62.629 14.7767 62.629 -1519.46 GPRESSURE: 2416 -1532.32 -25.9198 10.2236 -24.1961 -1488.33 64.1857 14.8319 61.3696 -1533.54 ENERGY: 2416 3163.4428 4095.3886 5673.9821 13.0728 -109940.2842 6364.6185 0.0000 0.0000 0.0000 -90629.7794 0.0000 -90629.7794 -90629.7794 0.0000 -1504.9547 -1518.0633 389376.0663 -1504.9547 -1518.0633 LINE MINIMIZER REDUCING GRADIENT FROM 14264.4 TO 14.2644 PRESSURE: 2417 -1533.73 -29.1229 12.9144 -29.1229 -1487.26 58.0868 12.9144 58.0868 -1524.1 GPRESSURE: 2417 -1539.26 -26.114 7.88776 -24.3269 -1492.7 59.4193 12.225 57.431 -1530.77 ENERGY: 2417 3165.4977 4097.6364 5673.8961 13.0474 -109949.9788 6365.3737 0.0000 0.0000 0.0000 -90634.5276 0.0000 -90634.5276 -90634.5276 0.0000 -1515.0285 -1520.9093 389376.0663 -1515.0285 -1520.9093 PRESSURE: 2418 -1551.5 -28.8379 11.1717 -28.8379 -1501.24 53.6161 11.1717 53.6161 -1531.73 GPRESSURE: 2418 -1546.2 -26.2725 5.65554 -24.4376 -1497.22 54.6984 9.71472 53.535 -1528.02 ENERGY: 2418 3169.8143 4100.4461 5673.8326 13.0358 -109959.7329 6366.4601 0.0000 0.0000 0.0000 -90636.1440 0.0000 -90636.1440 -90636.1440 0.0000 -1528.1550 -1523.8121 389376.0663 -1528.1550 -1523.8121 PRESSURE: 2419 -1596.48 -28.1848 7.62862 -28.1848 -1538.53 44.6319 7.62862 44.6319 -1556.18 GPRESSURE: 2419 -1560.54 -26.6305 1.07163 -24.7372 -1506.53 45.1277 4.59555 45.6069 -1522.76 ENERGY: 2419 3185.2849 4107.7521 5673.7737 13.0544 -109979.6023 6369.6580 0.0000 0.0000 0.0000 -90630.0792 0.0000 -90630.0792 -90630.0792 0.0000 -1563.7274 -1529.9430 389376.0663 -1563.7274 -1529.9430 LINE MINIMIZER BRACKET: DX 0.000436668 0.000873336 DU -1.6164 6.06475 DUDX -7201.75 -99.3719 14280.9 PRESSURE: 2420 -1555.43 -28.775 10.8403 -28.775 -1504.48 52.7466 10.8403 52.7466 -1533.67 GPRESSURE: 2420 -1547.61 -26.3021 5.22441 -24.4593 -1498.2 53.777 9.2257 52.775 -1527.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2420 3170.9500 4101.0755 5673.8226 13.0352 -109961.7358 6366.7178 0.0000 0.0000 0.0000 -90636.1348 0.0000 -90636.1348 -90636.1348 0.0000 -1531.1909 -1524.4421 389376.0663 -1531.1909 -1524.4421 LINE MINIMIZER BRACKET: DX 0.000436668 8.73336e-05 DU -1.6164 0.00917851 DUDX -7201.75 -99.3719 1326.68 PRESSURE: 2421 -1552.43 -28.8336 11.0763 -28.8336 -1502.02 53.4078 11.0763 53.4078 -1532.2 GPRESSURE: 2421 -1546.54 -26.2897 5.53644 -24.4535 -1497.46 54.4767 9.58206 53.3535 -1527.9 ENERGY: 2421 3170.0819 4100.5970 5673.8301 13.0356 -109960.2223 6366.5215 0.0000 0.0000 0.0000 -90636.1563 0.0000 -90636.1563 -90636.1563 0.0000 -1528.8845 -1523.9679 389376.0663 -1528.8845 -1523.9679 LINE MINIMIZER BRACKET: DX 2.12221e-05 6.61115e-05 DU -0.0123014 0.0214799 DUDX -99.3719 247.003 1326.68 PRESSURE: 2422 -1552.29 -28.8295 11.0847 -28.8295 -1501.9 53.437 11.0847 53.437 -1532.14 GPRESSURE: 2422 -1546.49 -26.2828 5.54904 -24.4463 -1497.43 54.5072 9.59582 53.3785 -1527.93 ENERGY: 2422 3170.0416 4100.5744 5673.8305 13.0356 -109960.1522 6366.5122 0.0000 0.0000 0.0000 -90636.1579 0.0000 -90636.1579 -90636.1579 0.0000 -1528.7780 -1523.9477 389376.0663 -1528.7780 -1523.9477 LINE MINIMIZER BRACKET: DX 1.80515e-05 3.17055e-06 DU -0.0139183 0.00161689 DUDX -99.3719 195.237 247.003 PRESSURE: 2423 -1552.22 -28.8276 11.0924 -28.8276 -1501.83 53.4556 11.0924 53.4556 -1532.1 GPRESSURE: 2423 -1546.47 -26.2792 5.55903 -24.4426 -1497.4 54.5271 9.60679 53.3948 -1527.94 ENERGY: 2423 3170.0184 4100.5614 5673.8307 13.0356 -109960.1105 6366.5069 0.0000 0.0000 0.0000 -90636.1574 0.0000 -90636.1574 -90636.1574 0.0000 -1528.7155 -1523.9347 389376.0663 -1528.7155 -1523.9347 LINE MINIMIZER BRACKET: DX 1.82367e-06 3.17055e-06 DU -0.000437987 0.00161689 DUDX 165.478 195.237 247.003 PRESSURE: 2424 -1552.29 -28.8295 11.0847 -28.8295 -1501.9 53.437 11.0847 53.437 -1532.14 GPRESSURE: 2424 -1546.49 -26.2828 5.54904 -24.4463 -1497.43 54.5072 9.59582 53.3785 -1527.93 ENERGY: 2424 3170.0416 4100.5744 5673.8305 13.0356 -109960.1522 6366.5122 0.0000 0.0000 0.0000 -90636.1579 0.0000 -90636.1579 -90636.1579 0.0000 -1528.7780 -1523.9477 389376.0663 -1528.7780 -1523.9477 LINE MINIMIZER REDUCING GRADIENT FROM 11939 TO 11.939 PRESSURE: 2425 -1554.41 -24.7437 10.4456 -24.7437 -1503.69 52.5446 10.4456 52.5446 -1532.16 GPRESSURE: 2425 -1547.77 -23.3439 6.41184 -21.9137 -1498.38 53.2093 10.5475 52.3598 -1525.91 ENERGY: 2425 3169.1460 4100.0506 5673.7149 13.0284 -109963.6139 6367.0895 0.0000 0.0000 0.0000 -90640.5844 0.0000 -90640.5844 -90640.5844 0.0000 -1530.0841 -1524.0178 389376.0663 -1530.0841 -1524.0178 PRESSURE: 2426 -1559.22 -20.6094 9.80399 -20.6094 -1508.08 51.7601 9.80399 51.7601 -1534.88 GPRESSURE: 2426 -1549.2 -20.3955 7.22303 -19.3875 -1499.36 51.9885 11.4581 51.4154 -1524.07 ENERGY: 2426 3170.0637 4099.9713 5673.6195 13.0332 -109967.2245 6367.9493 0.0000 0.0000 0.0000 -90642.5876 0.0000 -90642.5876 -90642.5876 0.0000 -1534.0592 -1524.2109 389376.0663 -1534.0592 -1524.2109 PRESSURE: 2427 -1576.62 -12.4618 8.77299 -12.4618 -1524.51 50.4249 8.77299 50.4249 -1547.72 GPRESSURE: 2427 -1552.2 -14.744 8.95021 -14.6275 -1501.24 49.6606 13.3915 49.6265 -1520.21 ENERGY: 2427 3177.3590 4101.1501 5673.4899 13.0785 -109974.5052 6370.5438 0.0000 0.0000 0.0000 -90638.8839 0.0000 -90638.8839 -90638.8839 0.0000 -1549.6170 -1524.5486 389376.0663 -1549.6170 -1524.5486 LINE MINIMIZER BRACKET: DX 0.000472794 0.000945588 DU -2.00312 3.70364 DUDX -6692.14 -1422.85 9219.89 PRESSURE: 2428 -1560.94 -19.5647 9.65451 -19.5647 -1509.62 51.498 9.65451 51.498 -1536 GPRESSURE: 2428 -1549.6 -19.673 7.45501 -18.7767 -1499.56 51.6039 11.7136 51.1037 -1523.54 ENERGY: 2428 3170.6146 4100.0252 5673.5975 13.0365 -109968.1643 6368.2269 0.0000 0.0000 0.0000 -90642.6636 0.0000 -90642.6636 -90642.6636 0.0000 -1535.5213 -1524.2347 389376.0663 -1535.5213 -1524.2347 LINE MINIMIZER BRACKET: DX 0.000125986 0.000819603 DU -0.076045 3.77969 DUDX -1422.85 -14.3148 9219.89 PRESSURE: 2429 -1562.14 -18.865 9.55592 -18.865 -1510.72 51.3786 9.55592 51.3786 -1536.81 GPRESSURE: 2429 -1549.84 -19.1869 7.59885 -18.3669 -1499.69 51.4049 11.8747 50.9512 -1523.19 ENERGY: 2429 3171.0423 4100.0773 5673.5840 13.0391 -109968.7649 6368.4186 0.0000 0.0000 0.0000 -90642.6036 0.0000 -90642.6036 -90642.6036 0.0000 -1536.5577 -1524.2370 389376.0663 -1536.5577 -1524.2370 LINE MINIMIZER BRACKET: DX 0.000125986 8.19603e-05 DU -0.076045 0.0600308 DUDX -1422.85 -14.3148 903.344 PRESSURE: 2430 -1561.05 -19.4884 9.64111 -19.4884 -1509.73 51.4701 9.64111 51.4701 -1536.07 GPRESSURE: 2430 -1549.61 -19.6179 7.46613 -18.73 -1499.57 51.5681 11.7264 51.0723 -1523.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2430 3170.6549 4100.0298 5673.5962 13.0367 -109968.2198 6368.2457 0.0000 0.0000 0.0000 -90642.6565 0.0000 -90642.6565 -90642.6565 0.0000 -1535.6170 -1524.2307 389376.0663 -1535.6170 -1524.2307 LINE MINIMIZER BRACKET: DX 0.000125986 8.19603e-06 DU -0.076045 0.00711784 DUDX -1422.85 -14.3148 77.4132 PRESSURE: 2431 -1560.95 -19.5579 9.65356 -19.5579 -1509.63 51.4948 9.65356 51.4948 -1536.01 GPRESSURE: 2431 -1549.6 -19.6683 7.45642 -18.773 -1499.56 51.6001 11.7154 51.1001 -1523.54 ENERGY: 2431 3170.6186 4100.0257 5673.5974 13.0365 -109968.1683 6368.2288 0.0000 0.0000 0.0000 -90642.6613 0.0000 -90642.6613 -90642.6613 0.0000 -1535.5293 -1524.2328 389376.0663 -1535.5293 -1524.2328 LINE MINIMIZER BRACKET: DX 0.000125986 8.19603e-07 DU -0.076045 0.00227744 DUDX -1422.85 -14.3148 -5.13977 PRESSURE: 2432 -1560.94 -19.5647 9.65451 -19.5647 -1509.62 51.4979 9.65451 51.4979 -1536 GPRESSURE: 2432 -1549.6 -19.673 7.455 -18.7767 -1499.56 51.6039 11.7136 51.1038 -1523.54 ENERGY: 2432 3170.6146 4100.0252 5673.5975 13.0365 -109968.1643 6368.2269 0.0000 0.0000 0.0000 -90642.6636 0.0000 -90642.6636 -90642.6636 0.0000 -1535.5213 -1524.2347 389376.0663 -1535.5213 -1524.2347 LINE MINIMIZER REDUCING GRADIENT FROM 12317.8 TO 12.3178 PRESSURE: 2433 -1554.68 -18.8554 12.5188 -18.8554 -1499.86 55.6789 12.5188 55.6789 -1532.39 GPRESSURE: 2433 -1548.91 -20.3581 10.7741 -19.2154 -1495.34 55.6062 15.2479 55.0185 -1527.47 ENERGY: 2433 3167.1445 4097.2488 5673.4685 13.0671 -109966.4745 6368.6449 0.0000 0.0000 0.0000 -90646.9007 0.0000 -90646.9007 -90646.9007 0.0000 -1528.9781 -1523.9061 389376.0663 -1528.9781 -1523.9061 PRESSURE: 2434 -1551.24 -18.0535 15.3533 -18.0535 -1492.8 59.804 15.3533 59.804 -1531.49 GPRESSURE: 2434 -1548.48 -20.9705 14.0058 -19.5882 -1491.19 59.5137 18.7148 58.8293 -1531.57 ENERGY: 2434 3165.8321 4095.0085 5673.3649 13.1190 -109964.9321 6369.3442 0.0000 0.0000 0.0000 -90648.2634 0.0000 -90648.2634 -90648.2634 0.0000 -1525.1804 -1523.7465 389376.0663 -1525.1804 -1523.7465 PRESSURE: 2435 -1552.31 -16.5377 21.3734 -16.5377 -1486.6 68.1528 21.3734 68.1528 -1537.52 GPRESSURE: 2435 -1547.79 -22.3541 20.6547 -20.5334 -1482.97 67.3012 25.8722 66.4128 -1540 ENERGY: 2435 3169.6884 4092.1383 5673.2335 13.2863 -109961.9616 6371.6177 0.0000 0.0000 0.0000 -90641.9973 0.0000 -90641.9973 -90641.9973 0.0000 -1525.4743 -1523.5887 389376.0663 -1525.4743 -1523.5887 LINE MINIMIZER BRACKET: DX 0.000464981 0.000929961 DU -1.36269 6.26602 DUDX -6019.61 294.557 13008.2 PRESSURE: 2436 -1551.47 -18.1425 15.0609 -18.1425 -1493.39 59.4043 15.0609 59.4043 -1531.5 GPRESSURE: 2436 -1548.52 -20.9171 13.6773 -19.5573 -1491.61 59.1376 18.3598 58.4613 -1531.19 ENERGY: 2436 3165.8663 4095.2084 5673.3741 13.1128 -109965.0984 6369.2614 0.0000 0.0000 0.0000 -90648.2753 0.0000 -90648.2753 -90648.2753 0.0000 -1525.4553 -1523.7744 389376.0663 -1525.4553 -1523.7744 LINE MINIMIZER BRACKET: DX 0.000418482 4.64981e-05 DU -1.37463 0.0119466 DUDX -6019.61 -337.914 294.557 PRESSURE: 2437 -1551.38 -18.1155 15.1367 -18.1155 -1493.19 59.5299 15.1367 59.5299 -1531.47 GPRESSURE: 2437 -1548.49 -20.9307 13.7635 -19.5641 -1491.46 59.256 18.4542 58.5785 -1531.27 ENERGY: 2437 3165.8544 4095.1511 5673.3715 13.1145 -109965.0245 6369.2846 0.0000 0.0000 0.0000 -90648.2484 0.0000 -90648.2484 -90648.2484 0.0000 -1525.3481 -1523.7402 389376.0663 -1525.3481 -1523.7402 LINE MINIMIZER BRACKET: DX 0.000418482 1.32072e-05 DU -1.37463 0.0269042 DUDX -6019.61 -337.914 -158.28 PRESSURE: 2438 -1551.47 -18.1425 15.0609 -18.1425 -1493.39 59.4043 15.0609 59.4043 -1531.5 GPRESSURE: 2438 -1548.52 -20.9171 13.6773 -19.5573 -1491.61 59.1376 18.3598 58.4613 -1531.19 ENERGY: 2438 3165.8663 4095.2084 5673.3741 13.1128 -109965.0984 6369.2614 0.0000 0.0000 0.0000 -90648.2753 0.0000 -90648.2753 -90648.2753 0.0000 -1525.4553 -1523.7744 389376.0663 -1525.4553 -1523.7744 LINE MINIMIZER REDUCING GRADIENT FROM 11544.4 TO 11.5444 PRESSURE: 2439 -1553.25 -18.1989 13.9943 -18.1989 -1491.46 56.1607 13.9943 56.1607 -1527.51 GPRESSURE: 2439 -1551.8 -21.9507 11.7101 -20.7398 -1492.5 55.236 16.8426 54.6518 -1532.1 ENERGY: 2439 3164.4932 4092.7346 5673.2817 13.1863 -109965.7889 6369.4964 0.0000 0.0000 0.0000 -90652.5965 0.0000 -90652.5965 -90652.5965 0.0000 -1524.0729 -1525.4649 389376.0663 -1524.0729 -1525.4649 PRESSURE: 2440 -1557.54 -18.3072 12.9977 -18.3072 -1491.83 52.9793 12.9977 52.9793 -1525.75 GPRESSURE: 2440 -1555.2 -23.0482 9.75802 -21.9949 -1493.3 51.3807 15.3547 50.8696 -1532.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440 3164.9020 4090.7595 5673.2120 13.2777 -109966.4827 6369.9915 0.0000 0.0000 0.0000 -90654.3400 0.0000 -90654.3400 -90654.3400 0.0000 -1525.0425 -1527.1462 389376.0663 -1525.0425 -1527.1462 PRESSURE: 2441 -1573.72 -18.5092 11.0155 -18.5092 -1500.52 46.7353 11.0155 46.7353 -1529.45 GPRESSURE: 2441 -1562.42 -25.2803 5.73486 -24.5638 -1495.62 43.7089 12.2741 43.309 -1534.95 ENERGY: 2441 3171.0809 4088.3056 5673.1397 13.5151 -109968.4239 6371.7899 0.0000 0.0000 0.0000 -90650.5927 0.0000 -90650.5927 -90650.5927 0.0000 -1534.5634 -1530.9984 389376.0663 -1534.5634 -1530.9984 LINE MINIMIZER BRACKET: DX 0.000483102 0.000966204 DU -1.7435 3.74734 DUDX -6380.47 -1199.26 9254.36 PRESSURE: 2442 -1558.89 -18.3728 12.7727 -18.3728 -1492.28 52.2458 12.7727 52.2458 -1525.67 GPRESSURE: 2442 -1555.99 -23.3506 9.30202 -22.3365 -1493.49 50.4837 15.0104 49.9877 -1533.14 ENERGY: 2442 3165.2589 4090.3658 5673.1988 13.3019 -109966.6451 6370.1471 0.0000 0.0000 0.0000 -90654.3726 0.0000 -90654.3726 -90654.3726 0.0000 -1525.6127 -1527.5402 389376.0663 -1525.6127 -1527.5402 LINE MINIMIZER BRACKET: DX 0.0001141 0.000852104 DU -0.0325351 3.77987 DUDX -1199.26 28.8189 9254.36 PRESSURE: 2443 -1558.75 -18.3775 12.797 -18.3775 -1492.23 52.3095 12.797 52.3095 -1525.67 GPRESSURE: 2443 -1555.91 -23.3313 9.34937 -22.3132 -1493.48 50.5631 15.0473 50.0662 -1533.12 ENERGY: 2443 3165.2187 4090.4039 5673.2001 13.2995 -109966.6310 6370.1309 0.0000 0.0000 0.0000 -90654.3780 0.0000 -90654.3780 -90654.3780 0.0000 -1525.5518 -1527.5030 389376.0663 -1525.5518 -1527.5030 LINE MINIMIZER BRACKET: DX 0.00010269 1.141e-05 DU -0.0379292 0.00539415 DUDX -1199.26 -94.1285 28.8189 PRESSURE: 2444 -1558.77 -18.3788 12.7961 -18.3788 -1492.24 52.3018 12.7961 52.3018 -1525.67 GPRESSURE: 2444 -1555.92 -23.3349 9.34597 -22.3173 -1493.49 50.5536 15.0449 50.057 -1533.12 ENERGY: 2444 3165.2227 4090.4000 5673.1999 13.2997 -109966.6353 6370.1325 0.0000 0.0000 0.0000 -90654.3804 0.0000 -90654.3804 -90654.3804 0.0000 -1525.5607 -1527.5097 389376.0663 -1525.5607 -1527.5097 LINE MINIMIZER BRACKET: DX 1.141e-06 1.0269e-05 DU -0.00244644 0.00784059 DUDX -94.1285 -81.8256 28.8189 PRESSURE: 2445 -1558.78 -18.3764 12.793 -18.3764 -1492.25 52.2964 12.793 52.2964 -1525.67 GPRESSURE: 2445 -1555.93 -23.3351 9.34086 -22.3174 -1493.49 50.5469 15.0407 50.0503 -1533.12 ENERGY: 2445 3165.2263 4090.3966 5673.1998 13.2999 -109966.6364 6370.1340 0.0000 0.0000 0.0000 -90654.3798 0.0000 -90654.3798 -90654.3798 0.0000 -1525.5661 -1527.5128 389376.0663 -1525.5661 -1527.5128 LINE MINIMIZER BRACKET: DX 1.141e-06 1.0269e-06 DU -0.00244644 0.000574411 DUDX -94.1285 -81.8256 -70.76 PRESSURE: 2446 -1558.77 -18.3788 12.7961 -18.3788 -1492.24 52.3018 12.7961 52.3018 -1525.67 GPRESSURE: 2446 -1555.92 -23.3349 9.34596 -22.3173 -1493.49 50.5536 15.045 50.057 -1533.12 ENERGY: 2446 3165.2227 4090.4000 5673.1999 13.2997 -109966.6353 6370.1325 0.0000 0.0000 0.0000 -90654.3804 0.0000 -90654.3804 -90654.3804 0.0000 -1525.5607 -1527.5097 389376.0663 -1525.5607 -1527.5097 LINE MINIMIZER REDUCING GRADIENT FROM 13083.5 TO 13.0835 PRESSURE: 2447 -1561.4 -16.6128 13.3324 -16.6128 -1502.9 51.2617 13.3324 51.2617 -1533.58 GPRESSURE: 2447 -1549.32 -21.1782 10.0217 -21.2942 -1494.89 48.9655 15.8562 48.5818 -1531.5 ENERGY: 2447 3167.8112 4089.3415 5673.1145 13.3653 -109973.1683 6370.5839 0.0000 0.0000 0.0000 -90658.9519 0.0000 -90658.9519 -90658.9519 0.0000 -1532.6247 -1525.2348 389376.0663 -1532.6247 -1525.2348 PRESSURE: 2448 -1566.94 -14.859 13.9874 -14.859 -1516.32 50.3927 13.9874 50.3927 -1544.25 GPRESSURE: 2448 -1542.89 -19.0512 10.7602 -20.3116 -1496.31 47.5019 16.7402 47.2288 -1530.02 ENERGY: 2448 3172.2925 4088.7901 5673.0506 13.4412 -109979.8483 6371.3443 0.0000 0.0000 0.0000 -90660.9298 0.0000 -90660.9298 -90660.9298 0.0000 -1542.5037 -1523.0716 389376.0663 -1542.5037 -1523.0716 PRESSURE: 2449 -1585.96 -11.5785 15.3326 -11.5785 -1551.19 48.7594 15.3326 48.7594 -1573.32 GPRESSURE: 2449 -1529.74 -15.102 12.0837 -18.66 -1498.91 44.516 18.414 44.4529 -1526.91 ENERGY: 2449 3186.9721 4089.2090 5672.9882 13.6233 -109993.1177 6373.8291 0.0000 0.0000 0.0000 -90656.4959 0.0000 -90656.4959 -90656.4959 0.0000 -1570.1562 -1518.5213 389376.0663 -1570.1562 -1518.5213 LINE MINIMIZER BRACKET: DX 0.000446048 0.000892096 DU -1.9779 4.43384 DUDX -7178.8 -1237.72 10802.8 PRESSURE: 2450 -1568.34 -14.5103 14.0931 -14.5103 -1519.32 50.23 14.0931 50.23 -1546.67 GPRESSURE: 2450 -1541.57 -18.6332 10.8737 -20.1206 -1496.58 47.2143 16.8882 46.9614 -1529.68 TIMING: 2450 CPU: 404.269, 0.155731/step Wall: 404.269, 0.155731/step, 0.0670508 hours remaining, 2581.609375 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: 2450 3173.4165 4088.7406 5673.0404 13.4575 -109981.1608 6371.5342 0.0000 0.0000 0.0000 -90660.9715 0.0000 -90660.9715 -90660.9715 0.0000 -1544.7759 -1522.6112 389376.0663 -1544.7759 -1522.6112 LINE MINIMIZER BRACKET: DX 8.92096e-05 0.000802886 DU -0.0417309 4.47557 DUDX -1237.72 -43.5028 10802.8 PRESSURE: 2451 -1569.78 -14.195 14.2052 -14.195 -1522.13 50.1029 14.2052 50.1029 -1548.92 GPRESSURE: 2451 -1540.47 -18.2558 10.9903 -19.9462 -1496.83 46.9729 17.0367 46.7391 -1529.38 ENERGY: 2451 3174.4933 4088.7135 5673.0320 13.4726 -109982.3732 6371.7161 0.0000 0.0000 0.0000 -90660.9457 0.0000 -90660.9457 -90660.9457 0.0000 -1546.9427 -1522.2280 389376.0663 -1546.9427 -1522.2280 LINE MINIMIZER BRACKET: DX 8.92096e-05 8.02886e-05 DU -0.0417309 0.0257975 DUDX -1237.72 -43.5028 1032.28 PRESSURE: 2452 -1568.47 -14.4797 14.102 -14.4797 -1519.59 50.2198 14.102 50.2198 -1546.89 GPRESSURE: 2452 -1541.45 -18.5953 10.8835 -20.1044 -1496.6 47.1932 16.9011 46.9421 -1529.66 ENERGY: 2452 3173.5214 4088.7372 5673.0396 13.4590 -109981.2792 6371.5519 0.0000 0.0000 0.0000 -90660.9701 0.0000 -90660.9701 -90660.9701 0.0000 -1544.9858 -1522.5699 389376.0663 -1544.9858 -1522.5699 LINE MINIMIZER BRACKET: DX 8.92096e-05 8.02886e-06 DU -0.0417309 0.00143243 DUDX -1237.72 -43.5028 64.0477 PRESSURE: 2453 -1568.35 -14.5076 14.094 -14.5076 -1519.35 50.2259 14.094 50.2259 -1546.69 GPRESSURE: 2453 -1541.56 -18.6298 10.8747 -20.1196 -1496.58 47.2091 16.8892 46.9562 -1529.69 ENERGY: 2453 3173.4270 4088.7403 5673.0404 13.4577 -109981.1759 6371.5360 0.0000 0.0000 0.0000 -90660.9746 0.0000 -90660.9746 -90660.9746 0.0000 -1544.8001 -1522.6102 389376.0663 -1544.8001 -1522.6102 LINE MINIMIZER BRACKET: DX 8.02886e-07 7.22598e-06 DU -0.00311919 0.00455162 DUDX -43.5028 -32.7773 64.0477 PRESSURE: 2454 -1568.37 -14.5038 14.0954 -14.5038 -1519.38 50.2242 14.0954 50.2242 -1546.71 GPRESSURE: 2454 -1541.55 -18.6253 10.876 -20.1172 -1496.58 47.2066 16.8909 46.9536 -1529.68 ENERGY: 2454 3173.4364 4088.7400 5673.0403 13.4578 -109981.1878 6371.5375 0.0000 0.0000 0.0000 -90660.9758 0.0000 -90660.9758 -90660.9758 0.0000 -1544.8202 -1522.6077 389376.0663 -1544.8202 -1522.6077 LINE MINIMIZER BRACKET: DX 7.22598e-07 6.50338e-06 DU -0.00120561 0.00575723 DUDX -32.7773 -23.1041 64.0477 PRESSURE: 2455 -1568.38 -14.5032 14.0981 -14.5032 -1519.39 50.2206 14.0981 50.2206 -1546.73 GPRESSURE: 2455 -1541.54 -18.6243 10.8787 -20.1178 -1496.58 47.2022 16.894 46.9495 -1529.68 ENERGY: 2455 3173.4449 4088.7397 5673.0402 13.4579 -109981.1943 6371.5390 0.0000 0.0000 0.0000 -90660.9726 0.0000 -90660.9726 -90660.9726 0.0000 -1544.8342 -1522.6014 389376.0663 -1544.8342 -1522.6014 LINE MINIMIZER BRACKET: DX 7.22598e-07 6.50338e-07 DU -0.00120561 0.00316869 DUDX -32.7773 -23.1041 -14.3706 PRESSURE: 2456 -1568.37 -14.5038 14.0954 -14.5038 -1519.38 50.2242 14.0954 50.2242 -1546.71 GPRESSURE: 2456 -1541.55 -18.6253 10.876 -20.1172 -1496.58 47.2066 16.8909 46.9536 -1529.68 ENERGY: 2456 3173.4364 4088.7400 5673.0403 13.4578 -109981.1878 6371.5375 0.0000 0.0000 0.0000 -90660.9758 0.0000 -90660.9758 -90660.9758 0.0000 -1544.8202 -1522.6077 389376.0663 -1544.8202 -1522.6077 LINE MINIMIZER REDUCING GRADIENT FROM 13129.9 TO 13.1299 PRESSURE: 2457 -1578.47 -13.1241 13.8152 -13.1241 -1523.09 55.8325 13.8152 55.8325 -1555.94 GPRESSURE: 2457 -1545.47 -16.7944 11.7994 -19.5125 -1493.55 53.2634 16.957 52.9392 -1530.49 ENERGY: 2457 3175.6933 4088.4852 5672.9486 13.4103 -109988.1323 6372.3117 0.0000 0.0000 0.0000 -90665.2832 0.0000 -90665.2832 -90665.2832 0.0000 -1552.4975 -1523.1697 389376.0663 -1552.4975 -1523.1697 PRESSURE: 2458 -1591.33 -11.7546 13.5786 -11.7546 -1529.6 61.4488 13.5786 61.4488 -1567.99 GPRESSURE: 2458 -1549.34 -14.9534 12.7026 -18.9199 -1490.52 59.2776 17.0242 58.8778 -1531.45 ENERGY: 2458 3180.0350 4088.7286 5672.8789 13.3724 -109995.1520 6373.4061 0.0000 0.0000 0.0000 -90666.7312 0.0000 -90666.7312 -90666.7312 0.0000 -1562.9747 -1523.7687 389376.0663 -1562.9747 -1523.7687 PRESSURE: 2459 -1625.77 -9.0149 13.2855 -9.0149 -1551.48 72.7246 13.2855 72.7246 -1600.44 GPRESSURE: 2459 -1557.4 -11.2366 14.4804 -17.7291 -1484.85 71.182 17.1711 70.6107 -1533.67 ENERGY: 2459 3195.0174 4090.7083 5672.8061 13.3254 -110009.6753 6376.5958 0.0000 0.0000 0.0000 -90661.2222 0.0000 -90661.2222 -90661.2222 0.0000 -1592.5624 -1525.3058 389376.0663 -1592.5624 -1525.3058 LDB: ============= START OF LOAD BALANCING ============== 406.995 LDB: ============== END OF LOAD BALANCING =============== 406.995 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 406.996 LINE MINIMIZER BRACKET: DX 0.000442262 0.000884523 DU -1.44803 5.50896 DUDX -6732.17 -292.591 12763.9 PRESSURE: 2460 -1594.29 -11.4668 13.5467 -11.4668 -1531.26 62.5542 13.5467 62.5542 -1570.77 GPRESSURE: 2460 -1550.17 -14.5725 12.8901 -18.7858 -1489.93 60.4539 17.0505 60.0401 -1531.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460 3181.1543 4088.8370 5672.8676 13.3659 -109996.6000 6373.6642 0.0000 0.0000 0.0000 -90666.7110 0.0000 -90666.7110 -90666.7110 0.0000 -1565.4404 -1523.9266 389376.0663 -1565.4404 -1523.9266 LINE MINIMIZER BRACKET: DX 0.000442262 8.84523e-05 DU -1.44803 0.0201945 DUDX -6732.17 -292.591 1001.93 PRESSURE: 2461 -1592.14 -11.6768 13.5862 -11.6768 -1530.06 61.7594 13.5862 61.7594 -1568.77 GPRESSURE: 2461 -1549.56 -14.8491 12.7725 -18.8851 -1490.37 59.6084 17.0492 59.2054 -1531.52 ENERGY: 2461 3180.3409 4088.7570 5672.8756 13.3705 -109995.5618 6373.4772 0.0000 0.0000 0.0000 -90666.7406 0.0000 -90666.7406 -90666.7406 0.0000 -1563.6593 -1523.8166 389376.0663 -1563.6593 -1523.8166 LINE MINIMIZER BRACKET: DX 2.48419e-05 6.36104e-05 DU -0.00939906 0.0295936 DUDX -292.591 70.8432 1001.93 PRESSURE: 2462 -1592.07 -11.6834 13.5818 -11.6834 -1530.01 61.7243 13.5818 61.7243 -1568.69 GPRESSURE: 2462 -1549.55 -14.858 12.7611 -18.8874 -1490.38 59.5711 17.043 59.1692 -1531.51 ENERGY: 2462 3180.3100 4088.7541 5672.8759 13.3707 -109995.5208 6373.4701 0.0000 0.0000 0.0000 -90666.7400 0.0000 -90666.7400 -90666.7400 0.0000 -1563.5904 -1523.8115 389376.0663 -1563.5904 -1523.8115 LINE MINIMIZER BRACKET: DX 2.48419e-06 6.36104e-05 DU -0.000567731 0.0295936 DUDX 34.4527 70.8432 1001.93 PRESSURE: 2463 -1592.14 -11.6768 13.5862 -11.6768 -1530.06 61.7594 13.5862 61.7594 -1568.77 GPRESSURE: 2463 -1549.56 -14.8491 12.7725 -18.8851 -1490.37 59.6084 17.0492 59.2054 -1531.52 ENERGY: 2463 3180.3409 4088.7570 5672.8756 13.3705 -109995.5618 6373.4772 0.0000 0.0000 0.0000 -90666.7406 0.0000 -90666.7406 -90666.7406 0.0000 -1563.6593 -1523.8166 389376.0663 -1563.6593 -1523.8166 LINE MINIMIZER REDUCING GRADIENT FROM 11233.5 TO 11.2335 PRESSURE: 2464 -1582.67 -11.6677 11.032 -11.6677 -1517.43 59.5072 11.032 59.5072 -1556.77 GPRESSURE: 2464 -1551.17 -14.4859 10.4225 -18.967 -1489.09 57.8938 13.7041 57.679 -1530.48 ENERGY: 2464 3177.3324 4088.3099 5672.7686 13.2102 -109996.2220 6373.7333 0.0000 0.0000 0.0000 -90670.8675 0.0000 -90670.8675 -90670.8675 0.0000 -1552.2884 -1523.5817 389376.0663 -1552.2884 -1523.5817 PRESSURE: 2465 -1575.42 -11.7411 8.43081 -11.7411 -1507.33 57.2815 8.43081 57.2815 -1547.1 GPRESSURE: 2465 -1552.61 -14.204 7.99049 -19.137 -1487.93 56.1649 10.2833 56.1301 -1529.48 ENERGY: 2465 3176.0127 4088.3073 5672.6854 13.0693 -109996.9015 6374.2702 0.0000 0.0000 0.0000 -90672.5566 0.0000 -90672.5566 -90672.5566 0.0000 -1543.2818 -1523.3390 389376.0663 -1543.2818 -1523.3390 PRESSURE: 2466 -1568.41 -11.7917 3.37175 -11.7917 -1494.7 53.0332 3.37175 53.0332 -1534.99 GPRESSURE: 2466 -1555.81 -13.5108 3.17593 -19.3835 -1485.9 52.7702 3.51216 53.0848 -1527.81 ENERGY: 2466 3178.4431 4089.6356 5672.5915 12.8452 -109998.6789 6376.2188 0.0000 0.0000 0.0000 -90668.9447 0.0000 -90668.9447 -90668.9447 0.0000 -1532.7000 -1523.1708 389376.0663 -1532.7000 -1523.1708 LINE MINIMIZER BRACKET: DX 0.000473308 0.000946616 DU -1.68909 3.61198 DUDX -6208.5 -1166.99 8998.64 PRESSURE: 2467 -1574.1 -11.7225 7.83055 -11.7225 -1505.37 56.7721 7.83055 56.7721 -1545.16 GPRESSURE: 2467 -1552.98 -14.0965 7.42648 -19.142 -1487.71 55.7671 9.48834 55.7729 -1529.23 ENERGY: 2467 3175.9476 4088.3709 5672.6694 13.0391 -109997.0927 6374.4374 0.0000 0.0000 0.0000 -90672.6284 0.0000 -90672.6284 -90672.6284 0.0000 -1541.5427 -1523.3098 389376.0663 -1541.5427 -1523.3098 LINE MINIMIZER BRACKET: DX 0.000110853 0.000835762 DU -0.0717674 3.68375 DUDX -1166.99 17.0998 8998.64 PRESSURE: 2468 -1574.23 -11.7241 7.89236 -11.7241 -1505.55 56.8143 7.89236 56.8143 -1545.34 GPRESSURE: 2468 -1552.95 -14.1068 7.48525 -19.1419 -1487.72 55.7974 9.56942 55.8008 -1529.25 ENERGY: 2468 3175.9499 4088.3634 5672.6710 13.0421 -109997.0699 6374.4199 0.0000 0.0000 0.0000 -90672.6236 0.0000 -90672.6236 -90672.6236 0.0000 -1541.7071 -1523.3089 389376.0663 -1541.7071 -1523.3089 LINE MINIMIZER BRACKET: DX 1.10853e-05 0.000835762 DU -0.0048337 3.68375 DUDX -101.418 17.0998 8998.64 PRESSURE: 2469 -1574.11 -11.7213 7.83666 -11.7213 -1505.4 56.778 7.83666 56.778 -1545.18 GPRESSURE: 2469 -1552.98 -14.0964 7.43219 -19.1405 -1487.72 55.7717 9.49644 55.7773 -1529.24 ENERGY: 2469 3175.9478 4088.3701 5672.6696 13.0394 -109997.0943 6374.4356 0.0000 0.0000 0.0000 -90672.6318 0.0000 -90672.6318 -90672.6318 0.0000 -1541.5629 -1523.3134 389376.0663 -1541.5629 -1523.3134 LINE MINIMIZER BRACKET: DX 9.97681e-06 1.10853e-06 DU -0.00823541 0.00340171 DUDX -101.418 5.25153 17.0998 LINE MINIMIZER REDUCING GRADIENT FROM 12839.3 TO 12.8393 PRESSURE: 2470 -1549.78 -12.3316 9.82806 -12.3316 -1494.43 54.5694 9.82806 54.5694 -1531.09 GPRESSURE: 2470 -1542.4 -13.7716 8.55109 -19.1634 -1489.85 53.122 10.0774 53.4606 -1527.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2470 3171.2723 4089.0050 5672.5543 12.9395 -109997.4416 6374.6460 0.0000 0.0000 0.0000 -90677.0244 0.0000 -90677.0244 -90677.0244 0.0000 -1525.1008 -1519.7780 389376.0663 -1525.1008 -1519.7780 PRESSURE: 2471 -1528.15 -13.0841 11.8752 -13.0841 -1486.03 52.4291 11.8752 52.4291 -1519.48 GPRESSURE: 2471 -1531.82 -13.545 9.69893 -19.2886 -1491.82 50.4957 10.7003 51.1676 -1524.78 ENERGY: 2471 3168.5795 4090.1483 5672.4641 12.8636 -109997.7148 6375.1784 0.0000 0.0000 0.0000 -90678.4810 0.0000 -90678.4810 -90678.4810 0.0000 -1511.2246 -1516.1393 389376.0663 -1511.2246 -1516.1393 PRESSURE: 2472 -1493.11 -14.6675 15.7298 -14.6675 -1477.85 48.2505 15.7298 48.2505 -1504.09 GPRESSURE: 2472 -1510.7 -13.0405 11.7116 -19.5423 -1496.1 45.1864 11.6683 46.5292 -1520.17 ENERGY: 2472 3169.1481 4093.9629 5672.3586 12.7813 -109998.5194 6377.2491 0.0000 0.0000 0.0000 -90673.0193 0.0000 -90673.0193 -90673.0193 0.0000 -1491.6828 -1508.9899 389376.0663 -1491.6828 -1508.9899 LINE MINIMIZER BRACKET: DX 0.000440441 0.000880882 DU -1.45658 5.46168 DUDX -6546.2 -230.932 12508.1 PRESSURE: 2473 -1524.12 -13.2255 12.2717 -13.2255 -1484.65 52.0088 12.2717 52.0088 -1517.49 GPRESSURE: 2473 -1529.67 -13.4851 9.91079 -19.3045 -1492.18 49.9717 10.8102 50.7083 -1524.33 ENERGY: 2473 3168.2788 4090.4380 5672.4490 12.8512 -109997.7544 6375.3243 0.0000 0.0000 0.0000 -90678.4130 0.0000 -90678.4130 -90678.4130 0.0000 -1508.7530 -1515.3918 389376.0663 -1508.7530 -1515.3918 LINE MINIMIZER BRACKET: DX 0.000440441 8.80882e-05 DU -1.45658 0.0680045 DUDX -6546.2 -230.932 1035.26 PRESSURE: 2474 -1527.68 -13.1111 11.9149 -13.1111 -1485.86 52.3744 11.9149 52.3744 -1519.25 GPRESSURE: 2474 -1531.57 -13.5492 9.71768 -19.3012 -1491.85 50.4285 10.7071 51.1093 -1524.73 ENERGY: 2474 3168.5409 4090.1806 5672.4623 12.8621 -109997.7152 6375.1945 0.0000 0.0000 0.0000 -90678.4749 0.0000 -90678.4749 -90678.4749 0.0000 -1510.9306 -1516.0492 389376.0663 -1510.9306 -1516.0492 LINE MINIMIZER BRACKET: DX 0.000440441 1.01414e-05 DU -1.45658 0.00609837 DUDX -6546.2 -230.932 -85.2934 PRESSURE: 2475 -1528.15 -13.0841 11.8752 -13.0841 -1486.03 52.4291 11.8752 52.4291 -1519.48 GPRESSURE: 2475 -1531.82 -13.545 9.69893 -19.2886 -1491.82 50.4957 10.7003 51.1676 -1524.78 ENERGY: 2475 3168.5795 4090.1483 5672.4641 12.8636 -109997.7148 6375.1784 0.0000 0.0000 0.0000 -90678.4810 0.0000 -90678.4810 -90678.4810 0.0000 -1511.2246 -1516.1393 389376.0663 -1511.2246 -1516.1393 LINE MINIMIZER REDUCING GRADIENT FROM 12155.5 TO 12.1555 PRESSURE: 2476 -1528.06 -11.9631 14.0824 -11.9631 -1485.21 53.6028 14.0824 53.6028 -1518.55 GPRESSURE: 2476 -1534.41 -12.3329 10.777 -18.5853 -1492.91 51.5015 11.5712 52.0059 -1522.68 ENERGY: 2476 3167.7123 4092.7172 5672.3525 12.8718 -110004.1952 6375.8423 0.0000 0.0000 0.0000 -90682.6991 0.0000 -90682.6991 -90682.6991 0.0000 -1510.6092 -1516.6667 389376.0663 -1510.6092 -1516.6667 PRESSURE: 2477 -1530.55 -10.9593 16.2308 -10.9593 -1486.93 54.8247 16.2308 54.8247 -1520.12 GPRESSURE: 2477 -1537.03 -11.1909 11.8013 -17.9539 -1493.97 52.5054 12.3869 52.8401 -1520.65 ENERGY: 2477 3168.7226 4095.7779 5672.2609 12.8902 -110010.7223 6376.8110 0.0000 0.0000 0.0000 -90684.2598 0.0000 -90684.2598 -90684.2598 0.0000 -1512.5344 -1517.2168 389376.0663 -1512.5344 -1517.2168 PRESSURE: 2478 -1543.12 -8.96599 20.5005 -8.96599 -1498.51 57.4467 20.5005 57.4467 -1530.61 GPRESSURE: 2478 -1542.17 -8.77258 13.8032 -16.5905 -1496.49 54.5468 13.9976 54.5114 -1516.69 ENERGY: 2478 3176.4049 4103.3750 5672.1373 12.9577 -110024.0108 6379.6984 0.0000 0.0000 0.0000 -90679.4374 0.0000 -90679.4374 -90679.4374 0.0000 -1524.0814 -1518.4503 389376.0663 -1524.0814 -1518.4503 LINE MINIMIZER BRACKET: DX 0.000454621 0.000909242 DU -1.56064 4.82235 DUDX -6396.8 -605.081 11110.2 PRESSURE: 2479 -1531.37 -10.7773 16.6472 -10.7773 -1487.67 55.0713 16.6472 55.0713 -1520.72 GPRESSURE: 2479 -1537.57 -10.9728 11.9929 -17.8403 -1494.27 52.7035 12.5367 53.0005 -1520.25 ENERGY: 2479 3169.1505 4096.4490 5672.2449 12.8951 -110012.0662 6377.0420 0.0000 0.0000 0.0000 -90684.2847 0.0000 -90684.2847 -90684.2847 0.0000 -1513.2566 -1517.3629 389376.0663 -1513.2566 -1517.3629 LDB: ============= START OF LOAD BALANCING ============== 410.312 LDB: Largest compute 11 load 0.090210 is 3.2% of average load 2.800753 LDB: Average compute 0.008558 is 0.3% of average load 2.800753 LDB: TIME 410.315 LOAD: AVG 2.80075 MAX 2.9824 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 None MEM: 2581.57 MB LDB: TIME 410.318 LOAD: AVG 2.80075 MAX 2.9824 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2581.57 MB LDB: TIME 410.322 LOAD: AVG 2.80075 MAX 2.82901 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2581.57 MB LDB: ============== END OF LOAD BALANCING =============== 410.322 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 410.323 LINE MINIMIZER BRACKET: DX 9.09242e-05 0.000818318 DU -0.0248657 4.84721 DUDX -605.081 557.481 11110.2 PRESSURE: 2480 -1531.09 -10.8559 16.505 -10.8559 -1487.42 54.9986 16.505 54.9986 -1520.53 GPRESSURE: 2480 -1537.39 -11.0627 11.9256 -17.8964 -1494.18 52.648 12.4846 52.9574 -1520.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2480 3168.9986 4096.2217 5672.2502 12.8934 -110011.6251 6376.9631 0.0000 0.0000 0.0000 -90684.2982 0.0000 -90684.2982 -90684.2982 0.0000 -1513.0129 -1517.3238 389376.0663 -1513.0129 -1517.3238 LINE MINIMIZER BRACKET: DX 6.04242e-05 3.05001e-05 DU -0.0384348 0.0135691 DUDX -605.081 167.378 557.481 PRESSURE: 2481 -1531.04 -10.8649 16.4753 -10.8649 -1487.39 54.9828 16.4753 54.9828 -1520.48 GPRESSURE: 2481 -1537.36 -11.0739 11.9113 -17.9002 -1494.17 52.6352 12.4734 52.9479 -1520.42 ENERGY: 2481 3168.9683 4096.1750 5672.2513 12.8930 -110011.5382 6376.9470 0.0000 0.0000 0.0000 -90684.3036 0.0000 -90684.3036 -90684.3036 0.0000 -1512.9681 -1517.3194 389376.0663 -1512.9681 -1517.3194 LINE MINIMIZER BRACKET: DX 5.41303e-05 6.29382e-06 DU -0.0438162 0.00538143 DUDX -605.081 87.0245 167.378 PRESSURE: 2482 -1530.98 -10.8759 16.452 -10.8759 -1487.34 54.9729 16.452 54.9729 -1520.44 GPRESSURE: 2482 -1537.32 -11.0864 11.9014 -17.9072 -1494.15 52.6276 12.4665 52.943 -1520.44 ENERGY: 2482 3168.9425 4096.1350 5672.2522 12.8927 -110011.4534 6376.9332 0.0000 0.0000 0.0000 -90684.2977 0.0000 -90684.2977 -90684.2977 0.0000 -1512.9199 -1517.3062 389376.0663 -1512.9199 -1517.3062 LINE MINIMIZER BRACKET: DX 5.41303e-06 6.29382e-06 DU -0.00593592 0.00538143 DUDX 17.9149 87.0245 167.378 PRESSURE: 2483 -1531.04 -10.8649 16.4753 -10.8649 -1487.39 54.9828 16.4753 54.9828 -1520.48 GPRESSURE: 2483 -1537.36 -11.0739 11.9113 -17.9002 -1494.17 52.6352 12.4733 52.9479 -1520.42 ENERGY: 2483 3168.9683 4096.1750 5672.2513 12.8930 -110011.5383 6376.9470 0.0000 0.0000 0.0000 -90684.3036 0.0000 -90684.3036 -90684.3036 0.0000 -1512.9681 -1517.3194 389376.0663 -1512.9681 -1517.3194 LINE MINIMIZER REDUCING GRADIENT FROM 11593.2 TO 11.5932 PRESSURE: 2484 -1534.8 -10.3058 16.6993 -10.3058 -1490.21 51.4776 16.6993 51.4776 -1524.57 GPRESSURE: 2484 -1536.51 -10.9943 11.8607 -17.6686 -1492.49 50.7009 12.3488 50.5672 -1518.79 ENERGY: 2484 3170.8089 4098.8252 5672.1182 12.9029 -110020.7214 6377.6986 0.0000 0.0000 0.0000 -90688.3676 0.0000 -90688.3676 -90688.3676 0.0000 -1516.5253 -1515.9272 389376.0663 -1516.5253 -1515.9272 PRESSURE: 2485 -1541.01 -9.802 16.7749 -9.802 -1495.75 48.0885 16.7749 48.0885 -1531.02 GPRESSURE: 2485 -1535.62 -10.935 11.6764 -17.4614 -1490.95 48.8186 12.1037 48.2396 -1517.17 ENERGY: 2485 3174.2178 4101.9815 5672.0067 12.9263 -110030.0023 6378.7501 0.0000 0.0000 0.0000 -90690.1198 0.0000 -90690.1198 -90690.1198 0.0000 -1522.5900 -1514.5784 389376.0663 -1522.5900 -1514.5784 PRESSURE: 2486 -1560.86 -8.99519 16.8766 -8.99519 -1514.38 41.4036 16.8766 41.4036 -1551.26 GPRESSURE: 2486 -1533.8 -10.8861 11.2925 -17.1666 -1487.77 44.9412 11.6181 43.4422 -1514.21 ENERGY: 2486 3185.7700 4109.8131 5671.8484 13.0146 -110048.8000 6381.7890 0.0000 0.0000 0.0000 -90686.5649 0.0000 -90686.5649 -90686.5649 0.0000 -1542.1635 -1511.9289 389376.0663 -1542.1635 -1511.9289 LINE MINIMIZER BRACKET: DX 0.000456477 0.000912955 DU -1.75214 3.55487 DUDX -6499.47 -1372.49 9016.72 PRESSURE: 2487 -1543.02 -9.67355 16.7659 -9.67355 -1497.61 47.2052 16.7659 47.2052 -1533.08 GPRESSURE: 2487 -1535.37 -10.9136 11.6031 -17.4042 -1490.56 48.318 12.014 47.6198 -1516.74 ENERGY: 2487 3175.3646 4102.8873 5671.9812 12.9346 -110032.4286 6379.0745 0.0000 0.0000 0.0000 -90690.1863 0.0000 -90690.1863 -90690.1863 0.0000 -1524.5734 -1514.2244 389376.0663 -1524.5734 -1514.2244 LINE MINIMIZER BRACKET: DX 0.000118967 0.000793988 DU -0.0665292 3.62139 DUDX -1372.49 -28.9818 9016.72 PRESSURE: 2488 -1544.49 -9.58366 16.7737 -9.58366 -1498.97 46.6094 16.7737 46.6094 -1534.58 GPRESSURE: 2488 -1535.24 -10.8937 11.5662 -17.3604 -1490.31 47.9683 11.9679 47.1941 -1516.49 ENERGY: 2488 3176.1896 4103.5109 5671.9649 12.9407 -110034.0737 6379.3028 0.0000 0.0000 0.0000 -90690.1647 0.0000 -90690.1647 -90690.1647 0.0000 -1526.0136 -1514.0122 389376.0663 -1526.0136 -1514.0122 LINE MINIMIZER BRACKET: DX 0.000118967 7.93988e-05 DU -0.0665292 0.0215633 DUDX -1372.49 -28.9818 869.017 PRESSURE: 2489 -1543.16 -9.66611 16.7714 -9.66611 -1497.74 47.1464 16.7714 47.1464 -1533.23 GPRESSURE: 2489 -1535.35 -10.9133 11.6041 -17.4007 -1490.53 48.2836 12.0145 47.5782 -1516.72 ENERGY: 2489 3175.4450 4102.9490 5671.9795 12.9352 -110032.5891 6379.0969 0.0000 0.0000 0.0000 -90690.1835 0.0000 -90690.1835 -90690.1835 0.0000 -1524.7102 -1514.1995 389376.0663 -1524.7102 -1514.1995 LINE MINIMIZER BRACKET: DX 0.000118967 7.93988e-06 DU -0.0665292 0.00279797 DUDX -1372.49 -28.9818 60.7821 PRESSURE: 2490 -1543.05 -9.67223 16.7707 -9.67223 -1497.63 47.1981 16.7707 47.1981 -1533.1 GPRESSURE: 2490 -1535.38 -10.9131 11.6073 -17.4033 -1490.56 48.3131 12.0184 47.6145 -1516.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2490 3175.3726 4102.8935 5671.9810 12.9347 -110032.4498 6379.0768 0.0000 0.0000 0.0000 -90690.1913 0.0000 -90690.1913 -90690.1913 0.0000 -1524.5922 -1514.2270 389376.0663 -1524.5922 -1514.2270 LINE MINIMIZER BRACKET: DX 7.93988e-07 7.1459e-06 DU -0.00493808 0.00773606 DUDX -28.9818 -20.004 60.7821 PRESSURE: 2491 -1543.06 -9.66983 16.7719 -9.66983 -1497.64 47.1915 16.7719 47.1915 -1533.11 GPRESSURE: 2491 -1535.38 -10.9114 11.6083 -17.4013 -1490.56 48.3084 12.0192 47.6094 -1516.74 ENERGY: 2491 3175.3799 4102.8990 5671.9809 12.9347 -110032.4649 6379.0788 0.0000 0.0000 0.0000 -90690.1917 0.0000 -90690.1917 -90690.1917 0.0000 -1524.6051 -1514.2254 389376.0663 -1524.6051 -1514.2254 LINE MINIMIZER BRACKET: DX 7.1459e-07 6.43131e-06 DU -0.000403978 0.00814004 DUDX -20.004 -11.9203 60.7821 PRESSURE: 2492 -1543.06 -9.66859 16.7722 -9.66859 -1497.65 47.1873 16.7722 47.1873 -1533.12 GPRESSURE: 2492 -1535.37 -10.9107 11.6083 -17.4005 -1490.56 48.3062 12.0191 47.6064 -1516.74 ENERGY: 2492 3175.3863 4102.9040 5671.9807 12.9348 -110032.4762 6379.0806 0.0000 0.0000 0.0000 -90690.1898 0.0000 -90690.1898 -90690.1898 0.0000 -1524.6145 -1514.2219 389376.0663 -1524.6145 -1514.2219 LINE MINIMIZER BRACKET: DX 7.1459e-07 6.43131e-07 DU -0.000403978 0.0018598 DUDX -20.004 -11.9203 -4.63166 PRESSURE: 2493 -1543.06 -9.66983 16.7719 -9.66983 -1497.64 47.1915 16.7719 47.1915 -1533.11 GPRESSURE: 2493 -1535.38 -10.9114 11.6083 -17.4013 -1490.56 48.3084 12.0192 47.6094 -1516.74 ENERGY: 2493 3175.3799 4102.8990 5671.9809 12.9347 -110032.4649 6379.0788 0.0000 0.0000 0.0000 -90690.1917 0.0000 -90690.1917 -90690.1917 0.0000 -1524.6051 -1514.2254 389376.0663 -1524.6051 -1514.2254 LINE MINIMIZER REDUCING GRADIENT FROM 11900.5 TO 11.9005 PRESSURE: 2494 -1532.9 -11.736 16.42 -11.736 -1498.01 46.2045 16.42 46.2045 -1533.07 GPRESSURE: 2494 -1526.71 -12.5894 12.6964 -18.5347 -1491.83 48.6619 12.6873 48.2723 -1518.61 ENERGY: 2494 3173.8986 4103.7403 5671.8764 12.9915 -110036.3709 6379.8061 0.0000 0.0000 0.0000 -90694.0580 0.0000 -90694.0580 -90694.0580 0.0000 -1521.3294 -1512.3837 389376.0663 -1521.3294 -1512.3837 PRESSURE: 2495 -1525.4 -13.8864 16.0004 -13.8864 -1501.01 45.2332 16.0004 45.2332 -1535.55 GPRESSURE: 2495 -1518.17 -14.3021 13.7474 -19.7011 -1493.14 48.9815 13.3256 48.9036 -1520.58 ENERGY: 2495 3174.4914 4105.1220 5671.7967 13.0785 -110040.3694 6380.8548 0.0000 0.0000 0.0000 -90695.0259 0.0000 -90695.0259 -90695.0259 0.0000 -1520.6534 -1510.6307 389376.0663 -1520.6534 -1510.6307 PRESSURE: 2496 -1518.11 -18.4271 14.7292 -18.4271 -1514.86 43.3832 14.7292 43.3832 -1547.77 GPRESSURE: 2496 -1501.17 -17.829 15.4825 -22.1855 -1495.79 49.5654 14.2636 50.1267 -1524.63 ENERGY: 2496 3181.9028 4109.5100 5671.7120 13.3415 -110048.4814 6383.9554 0.0000 0.0000 0.0000 -90688.0596 0.0000 -90688.0596 -90688.0596 0.0000 -1526.9148 -1507.1955 389376.0663 -1526.9148 -1507.1955 LINE MINIMIZER BRACKET: DX 0.000449566 0.000899132 DU -0.967878 6.96632 DUDX -5421.13 1077.59 14176.4 PRESSURE: 2497 -1526.5 -13.5311 16.0898 -13.5311 -1500.36 45.3706 16.0898 45.3706 -1535.02 GPRESSURE: 2497 -1519.62 -14.0219 13.589 -19.5145 -1492.95 48.9085 13.234 48.7768 -1520.3 ENERGY: 2497 3174.2485 4104.8540 5671.8083 13.0619 -110039.7377 6380.6571 0.0000 0.0000 0.0000 -90695.1079 0.0000 -90695.1079 -90695.1079 0.0000 -1520.6271 -1510.9588 389376.0663 -1520.6271 -1510.9588 LINE MINIMIZER BRACKET: DX 0.000374586 7.49803e-05 DU -1.04991 0.082033 DUDX -5421.13 -8.15815 1077.59 LINE MINIMIZER REDUCING GRADIENT FROM 11142.1 TO 11.1421 PRESSURE: 2498 -1521.83 -13.0336 13.5517 -13.0336 -1496.37 45.5713 13.5517 45.5713 -1523.8 GPRESSURE: 2498 -1524.3 -12.7535 12.6188 -18.1491 -1496.9 49.1656 11.3468 49.8208 -1518.9 ENERGY: 2498 3169.9083 4103.7635 5671.7520 13.1629 -110039.1023 6381.4471 0.0000 0.0000 0.0000 -90699.0686 0.0000 -90699.0686 -90699.0686 0.0000 -1514.0017 -1513.3698 389376.0663 -1514.0017 -1513.3698 PRESSURE: 2499 -1519.39 -12.6006 11.0405 -12.6006 -1494.89 45.8741 11.0405 45.8741 -1514.91 GPRESSURE: 2499 -1528.82 -11.5007 11.7006 -16.818 -1500.95 49.4869 9.53433 50.9302 -1517.56 ENERGY: 2499 3167.0860 4103.0723 5671.7171 13.2873 -110038.5359 6382.5431 0.0000 0.0000 0.0000 -90700.8301 0.0000 -90700.8301 -90700.8301 0.0000 -1509.7306 -1515.7765 389376.0663 -1509.7306 -1515.7765 PRESSURE: 2500 -1521.85 -11.9991 5.61025 -11.9991 -1499.48 46.5676 5.61025 46.5676 -1504.39 GPRESSURE: 2500 -1538.09 -9.12746 9.56181 -14.3263 -1509.32 50.0997 5.61925 53.1125 -1515.33 TIMING: 2500 CPU: 412.529, 0.165203/step Wall: 412.529, 0.165203/step, 0.0688344 hours remaining, 2581.371094 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: 2500 3166.0018 4102.8891 5671.7115 13.6064 -110037.9544 6385.6869 0.0000 0.0000 0.0000 -90698.0587 0.0000 -90698.0587 -90698.0587 0.0000 -1508.5737 -1520.9106 389376.0663 -1508.5737 -1520.9106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 LINE MINIMIZER BRACKET: DX 0.000461673 0.000923345 DU -1.76147 2.7714 DUDX -6392.13 -1623.44 8003.92 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.058 seconds, 2581.371 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2501 -1519.16 -12.4655 10.149 -12.4655 -1494.97 45.9902 10.149 45.9902 -1512.42 GPRESSURE: 2501 -1530.48 -11.0705 11.3782 -16.3584 -1502.39 49.5956 8.89728 51.3207 -1517.18 ENERGY: 2501 3166.4553 4102.9244 5671.7100 13.3366 -110038.4166 6383.0019 0.0000 0.0000 0.0000 -90700.9883 0.0000 -90700.9883 -90700.9883 0.0000 -1508.8515 -1516.6858 389376.0663 -1508.8515 -1516.6858 LINE MINIMIZER BRACKET: DX 0.000162056 0.000761289 DU -0.15829 2.92969 DUDX -1623.44 56.6758 8003.92 PRESSURE: 2502 -1519.17 -12.4852 10.2336 -12.4852 -1494.94 45.9881 10.2336 45.9881 -1512.66 GPRESSURE: 2502 -1530.31 -11.12 11.4054 -16.411 -1502.24 49.5944 8.95537 51.2911 -1517.23 ENERGY: 2502 3166.5100 4102.9370 5671.7106 13.3315 -110038.4249 6382.9543 0.0000 0.0000 0.0000 -90700.9815 0.0000 -90700.9815 -90700.9815 0.0000 -1508.9232 -1516.5920 389376.0663 -1508.9232 -1516.5920 LINE MINIMIZER BRACKET: DX 1.62056e-05 0.000761289 DU -0.00682471 2.92969 DUDX -111.427 56.6758 8003.92 PRESSURE: 2503 -1519.16 -12.4722 10.1568 -12.4722 -1494.97 45.9838 10.1568 45.9838 -1512.44 GPRESSURE: 2503 -1530.46 -11.0808 11.3804 -16.368 -1502.37 49.5894 8.90241 51.3114 -1517.18 ENERGY: 2503 3166.4607 4102.9256 5671.7100 13.3361 -110038.4123 6382.9971 0.0000 0.0000 0.0000 -90700.9827 0.0000 -90700.9827 -90700.9827 0.0000 -1508.8534 -1516.6712 389376.0663 -1508.8534 -1516.6712 LINE MINIMIZER BRACKET: DX 1.62056e-06 0.000761289 DU -0.00569595 2.92969 DUDX 39.8499 56.6758 8003.92 PRESSURE: 2504 -1519.16 -12.4655 10.149 -12.4655 -1494.97 45.9902 10.149 45.9902 -1512.42 GPRESSURE: 2504 -1530.48 -11.0705 11.3782 -16.3584 -1502.39 49.5956 8.89728 51.3207 -1517.18 ENERGY: 2504 3166.4553 4102.9244 5671.7100 13.3366 -110038.4166 6383.0019 0.0000 0.0000 0.0000 -90700.9883 0.0000 -90700.9883 -90700.9883 0.0000 -1508.8515 -1516.6858 389376.0663 -1508.8515 -1516.6858 LINE MINIMIZER REDUCING GRADIENT FROM 12333.1 TO 12.3331 PRESSURE: 2505 -1520.97 -12.1814 10.0611 -12.1814 -1497.93 42.7175 10.0611 42.7175 -1507.43 GPRESSURE: 2505 -1532.1 -9.62211 11.5531 -15.0682 -1503.87 46.4387 8.31944 48.0332 -1513.73 ENERGY: 2505 3165.9638 4101.6616 5671.6340 13.3551 -110041.9860 6384.2660 0.0000 0.0000 0.0000 -90705.1056 0.0000 -90705.1056 -90705.1056 0.0000 -1508.7770 -1516.5673 389376.0663 -1508.7770 -1516.5673 PRESSURE: 2506 -1525.47 -11.7793 9.88242 -11.7793 -1503.79 39.5524 9.88242 39.5524 -1505.07 GPRESSURE: 2506 -1533.8 -8.02251 11.6841 -13.6285 -1505.53 43.3394 7.69401 44.8069 -1510.41 ENERGY: 2506 3167.2950 4100.8514 5671.5769 13.3809 -110045.7607 6385.8787 0.0000 0.0000 0.0000 -90706.7778 0.0000 -90706.7778 -90706.7778 0.0000 -1511.4441 -1516.5798 389376.0663 -1511.4441 -1516.5798 PRESSURE: 2507 -1542.1 -11.1787 9.30173 -11.1787 -1523.26 33.0967 9.30173 33.0967 -1507.51 GPRESSURE: 2507 -1536.9 -4.89579 11.8391 -10.8563 -1508.42 36.9041 6.38589 38.0908 -1503.46 ENERGY: 2507 3175.4560 4100.5871 5671.5196 13.4541 -110053.2251 6390.1887 0.0000 0.0000 0.0000 -90702.0196 0.0000 -90702.0196 -90702.0196 0.0000 -1524.2876 -1516.2613 389376.0663 -1524.2876 -1516.2613 LINE MINIMIZER BRACKET: DX 0.000434753 0.000869506 DU -1.67225 4.7582 DUDX -6439.63 -512.744 11487.1 PRESSURE: 2508 -1526.67 -11.6918 9.83235 -11.6918 -1505.27 38.8885 9.83235 38.8885 -1504.86 GPRESSURE: 2508 -1534.12 -7.68718 11.7013 -13.3285 -1505.85 42.6867 7.56415 44.1248 -1509.71 ENERGY: 2508 3167.7805 4100.7436 5671.5678 13.3869 -110046.5028 6386.2439 0.0000 0.0000 0.0000 -90706.7801 0.0000 -90706.7801 -90706.7801 0.0000 -1512.2689 -1516.5592 389376.0663 -1512.2689 -1516.5592 LINE MINIMIZER BRACKET: DX 8.69506e-05 0.000782555 DU -0.0022431 4.76044 DUDX -512.744 677.181 11487.1 PRESSURE: 2509 -1526.08 -11.7386 9.85839 -11.7386 -1504.52 39.1977 9.85839 39.1977 -1504.96 GPRESSURE: 2509 -1533.96 -7.85268 11.6954 -13.4778 -1505.67 42.991 7.62829 44.443 -1510.06 ENERGY: 2509 3167.5376 4100.7932 5671.5721 13.3840 -110046.1381 6386.0662 0.0000 0.0000 0.0000 -90706.7850 0.0000 -90706.7850 -90706.7850 0.0000 -1511.8518 -1516.5622 389376.0663 -1511.8518 -1516.5622 LINE MINIMIZER BRACKET: DX 4.50707e-05 4.18798e-05 DU -0.00720129 0.00495819 DUDX -512.744 103.783 677.181 PRESSURE: 2510 -1525.96 -11.7528 9.86378 -11.7528 -1504.38 39.272 9.86378 39.272 -1504.98 GPRESSURE: 2510 -1533.92 -7.89167 11.6941 -13.5139 -1505.65 43.0634 7.64198 44.5191 -1510.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510 3167.4883 4100.8043 5671.5730 13.3833 -110046.0643 6386.0290 0.0000 0.0000 0.0000 -90706.7864 0.0000 -90706.7864 -90706.7864 0.0000 -1511.7699 -1516.5666 389376.0663 -1511.7699 -1516.5666 LINE MINIMIZER BRACKET: DX 3.61969e-05 8.8738e-06 DU -0.0085775 0.00137621 DUDX -512.744 -17.5754 103.783 PRESSURE: 2511 -1525.97 -11.7523 9.86295 -11.7523 -1504.39 39.2656 9.86295 39.2656 -1504.98 GPRESSURE: 2511 -1533.93 -7.88856 11.694 -13.5112 -1505.65 43.0572 7.64043 44.5125 -1510.12 ENERGY: 2511 3167.4932 4100.8032 5671.5730 13.3834 -110046.0727 6386.0327 0.0000 0.0000 0.0000 -90706.7874 0.0000 -90706.7874 -90706.7874 0.0000 -1511.7791 -1516.5673 389376.0663 -1511.7791 -1516.5673 LINE MINIMIZER BRACKET: DX 8.8738e-07 7.98642e-06 DU -0.000954214 0.00233043 DUDX -17.5754 -5.42021 103.783 LINE MINIMIZER REDUCING GRADIENT FROM 12121.3 TO 12.1213 PRESSURE: 2512 -1533.5 -13.8542 9.43382 -13.8542 -1514.78 39.9255 9.43382 39.9255 -1520.24 GPRESSURE: 2512 -1530.06 -9.81117 11.9561 -15.3579 -1505.23 43.7564 7.01182 44.6285 -1515.37 ENERGY: 2512 3171.2757 4099.6073 5671.4825 13.2971 -110054.2386 6387.7254 0.0000 0.0000 0.0000 -90710.8507 0.0000 -90710.8507 -90710.8507 0.0000 -1522.8399 -1516.8892 389376.0663 -1522.8399 -1516.8892 PRESSURE: 2513 -1543.64 -15.9977 8.95937 -15.9977 -1527.74 40.6808 8.95937 40.6808 -1537.93 GPRESSURE: 2513 -1526.21 -11.7419 12.215 -17.2326 -1504.72 44.5097 6.38274 44.8036 -1520.62 ENERGY: 2513 3176.8551 4098.8381 5671.4123 13.2225 -110062.4644 6389.7642 0.0000 0.0000 0.0000 -90712.3723 0.0000 -90712.3723 -90712.3723 0.0000 -1536.4344 -1517.1816 389376.0663 -1536.4344 -1517.1816 PRESSURE: 2514 -1571.51 -20.3358 7.70885 -20.3358 -1561.83 42.3181 7.70885 42.3181 -1580.67 GPRESSURE: 2514 -1518.3 -15.5573 12.5325 -20.9826 -1503.85 46.0098 4.95793 45.1862 -1531.22 ENERGY: 2514 3193.4466 4098.5809 5671.3328 13.1075 -110079.2295 6394.9160 0.0000 0.0000 0.0000 -90707.8455 0.0000 -90707.8455 -90707.8455 0.0000 -1571.3395 -1517.7890 389376.0663 -1571.3395 -1517.7890 LINE MINIMIZER BRACKET: DX 0.000437786 0.000875571 DU -1.52157 4.52672 DUDX -6376.59 -589.655 11146.9 PRESSURE: 2515 -1545.97 -16.4176 8.85303 -16.4176 -1530.69 40.8285 8.85303 40.8285 -1541.79 GPRESSURE: 2515 -1525.43 -12.1129 12.2573 -17.5987 -1504.66 44.648 6.25168 44.8345 -1521.71 ENERGY: 2515 3178.1874 4098.7355 5671.4007 13.2089 -110064.1453 6390.2143 0.0000 0.0000 0.0000 -90712.3986 0.0000 -90712.3986 -90712.3986 0.0000 -1539.4853 -1517.2643 389376.0663 -1539.4853 -1517.2643 LINE MINIMIZER BRACKET: DX 8.75571e-05 0.000788014 DU -0.0263055 4.55303 DUDX -589.655 573.271 11146.9 PRESSURE: 2516 -1545.21 -16.2677 8.88797 -16.2677 -1529.7 40.7773 8.88797 40.7773 -1540.5 GPRESSURE: 2516 -1525.7 -11.9795 12.2445 -17.4665 -1504.66 44.6002 6.29537 44.8202 -1521.34 ENERGY: 2516 3177.7423 4098.7673 5671.4044 13.2133 -110063.5872 6390.0651 0.0000 0.0000 0.0000 -90712.3949 0.0000 -90712.3949 -90712.3949 0.0000 -1538.4669 -1517.2316 389376.0663 -1538.4669 -1517.2316 LINE MINIMIZER BRACKET: DX 2.87246e-05 0.000788014 DU -0.00369476 4.55303 DUDX 191.258 573.271 11146.9 PRESSURE: 2517 -1545.97 -16.4176 8.85303 -16.4176 -1530.69 40.8285 8.85303 40.8285 -1541.79 GPRESSURE: 2517 -1525.43 -12.1129 12.2573 -17.5987 -1504.66 44.648 6.25168 44.8345 -1521.71 ENERGY: 2517 3178.1874 4098.7355 5671.4007 13.2089 -110064.1453 6390.2143 0.0000 0.0000 0.0000 -90712.3986 0.0000 -90712.3986 -90712.3986 0.0000 -1539.4853 -1517.2643 389376.0663 -1539.4853 -1517.2643 LINE MINIMIZER REDUCING GRADIENT FROM 11912.9 TO 11.9129 PRESSURE: 2518 -1553.05 -14.0205 5.24283 -14.0205 -1532.38 41.4037 5.24283 41.4037 -1546.45 GPRESSURE: 2518 -1526.75 -11.2683 9.81059 -16.6972 -1503.13 44.6942 2.70619 45.284 -1521.94 ENERGY: 2518 3179.8872 4096.8048 5671.3334 13.1499 -110069.5299 6392.0271 0.0000 0.0000 0.0000 -90716.3275 0.0000 -90716.3275 -90716.3275 0.0000 -1543.9612 -1517.2707 389376.0663 -1543.9612 -1517.2707 PRESSURE: 2519 -1562.67 -11.7572 1.51824 -11.7572 -1536.67 42.0716 1.51824 42.0716 -1553.5 GPRESSURE: 2519 -1527.97 -10.5461 7.313 -15.925 -1501.48 44.7934 -0.886848 45.79 -1522.06 ENERGY: 2519 3183.3155 4095.2854 5671.2900 13.1065 -110074.8927 6394.1936 0.0000 0.0000 0.0000 -90717.7019 0.0000 -90717.7019 -90717.7019 0.0000 -1550.9477 -1517.1693 389376.0663 -1550.9477 -1517.1693 PRESSURE: 2520 -1589.76 -7.34904 -6.32091 -7.34904 -1553.38 43.394 -6.32091 43.394 -1574.96 GPRESSURE: 2520 -1530.33 -9.18424 2.12327 -14.4793 -1498.14 44.8469 -8.25587 46.6632 -1522.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2520 3195.3824 4093.4820 5671.2752 13.0681 -110085.8226 6399.6212 0.0000 0.0000 0.0000 -90712.9937 0.0000 -90712.9937 -90712.9937 0.0000 -1572.7018 -1516.8752 389376.0663 -1572.7018 -1516.8752 LINE MINIMIZER BRACKET: DX 0.000428686 0.000857371 DU -1.37441 4.70814 DUDX -6191.29 -438.776 11209.8 PRESSURE: 2521 -1564.94 -11.3293 0.758951 -11.3293 -1537.89 42.2053 0.758951 42.2053 -1555.22 GPRESSURE: 2521 -1528.24 -10.4263 6.80741 -15.7944 -1501.19 44.8069 -1.61232 45.887 -1522.1 ENERGY: 2521 3184.2089 4095.0309 5671.2842 13.0997 -110076.0026 6394.6700 0.0000 0.0000 0.0000 -90717.7090 0.0000 -90717.7090 -90717.7090 0.0000 -1552.6855 -1517.1762 389376.0663 -1552.6855 -1517.1762 LINE MINIMIZER BRACKET: DX 8.57371e-05 0.000771634 DU -0.00708956 4.71523 DUDX -438.776 716.958 11209.8 PRESSURE: 2522 -1563.91 -11.5054 1.10928 -11.5054 -1537.33 42.1395 1.10928 42.1395 -1554.44 GPRESSURE: 2522 -1528.12 -10.4638 7.04368 -15.838 -1501.31 44.7933 -1.2776 45.8385 -1522.08 ENERGY: 2522 3183.7998 4095.1430 5671.2866 13.1027 -110075.5034 6394.4546 0.0000 0.0000 0.0000 -90717.7167 0.0000 -90717.7167 -90717.7167 0.0000 -1551.8924 -1517.1718 389376.0663 -1551.8924 -1517.1718 LINE MINIMIZER BRACKET: DX 4.73015e-05 3.84356e-05 DU -0.01486 0.00777042 DUDX -438.776 198.567 716.958 PRESSURE: 2523 -1563.65 -11.5555 1.19155 -11.5555 -1537.2 42.1288 1.19155 42.1288 -1554.25 GPRESSURE: 2523 -1528.07 -10.4807 7.09894 -15.8557 -1501.35 44.7963 -1.19953 45.8323 -1522.07 ENERGY: 2523 3183.7044 4095.1701 5671.2873 13.1034 -110075.3804 6394.4037 0.0000 0.0000 0.0000 -90717.7115 0.0000 -90717.7115 -90717.7115 0.0000 -1551.7023 -1517.1665 389376.0663 -1551.7023 -1517.1665 LINE MINIMIZER BRACKET: DX 9.15948e-06 3.84356e-05 DU -0.00518312 0.00777042 DUDX 75.1961 198.567 716.958 PRESSURE: 2524 -1563.91 -11.5054 1.10928 -11.5054 -1537.33 42.1395 1.10928 42.1395 -1554.44 GPRESSURE: 2524 -1528.12 -10.4638 7.04369 -15.838 -1501.31 44.7933 -1.2776 45.8385 -1522.08 ENERGY: 2524 3183.7998 4095.1430 5671.2866 13.1027 -110075.5034 6394.4546 0.0000 0.0000 0.0000 -90717.7167 0.0000 -90717.7167 -90717.7167 0.0000 -1551.8924 -1517.1718 389376.0663 -1551.8924 -1517.1718 LINE MINIMIZER REDUCING GRADIENT FROM 11701.3 TO 11.7013 PRESSURE: 2525 -1548.75 -8.82892 2.11664 -8.82892 -1523.03 39.7587 2.11664 39.7587 -1532.5 GPRESSURE: 2525 -1521.56 -7.9866 7.96653 -13.4637 -1497.72 42.099 -0.331482 43.8033 -1511.35 ENERGY: 2525 3179.9935 4092.7542 5671.2009 13.1082 -110074.1878 6395.6094 0.0000 0.0000 0.0000 -90721.5217 0.0000 -90721.5217 -90721.5217 0.0000 -1534.7577 -1510.2114 389376.0663 -1534.7577 -1510.2114 PRESSURE: 2526 -1535.87 -6.14077 3.00248 -6.14077 -1511.22 37.4153 3.00248 37.4153 -1512.88 GPRESSURE: 2526 -1514.78 -5.45837 8.8302 -11.0543 -1494.02 39.4045 0.55264 41.7745 -1500.56 ENERGY: 2526 3178.0752 4090.8155 5671.1393 13.1297 -110072.7769 6397.0911 0.0000 0.0000 0.0000 -90722.5261 0.0000 -90722.5261 -90722.5261 0.0000 -1519.9906 -1503.1187 389376.0663 -1519.9906 -1503.1187 PRESSURE: 2527 -1518.13 -0.96156 4.49839 -0.96156 -1495.43 32.8704 4.49839 32.8704 -1480.99 GPRESSURE: 2527 -1501.63 -0.534989 10.4429 -6.339 -1486.69 34.0721 2.23169 37.8071 -1479.15 ENERGY: 2527 3179.8984 4088.2866 5671.0901 13.2226 -110070.3103 6401.0626 0.0000 0.0000 0.0000 -90716.7500 0.0000 -90716.7500 -90716.7500 0.0000 -1498.1833 -1489.1566 389376.0663 -1498.1833 -1489.1566 LINE MINIMIZER BRACKET: DX 0.000437331 0.000874662 DU -1.00439 5.77617 DUDX -5661.37 388.832 12559.6 PRESSURE: 2528 -1537.07 -6.41308 2.92473 -6.41308 -1512.27 37.64 2.92473 37.64 -1514.75 GPRESSURE: 2528 -1515.47 -5.71302 8.75112 -11.3 -1494.38 39.6656 0.471762 41.9683 -1501.65 ENERGY: 2528 3178.1822 4090.9891 5671.1443 13.1269 -110072.9210 6396.9280 0.0000 0.0000 0.0000 -90722.5505 0.0000 -90722.5505 -90722.5505 0.0000 -1521.3595 -1503.8328 389376.0663 -1521.3595 -1503.8328 LINE MINIMIZER BRACKET: DX 0.000393598 4.37331e-05 DU -1.0288 0.0244036 DUDX -5661.37 -217.115 388.832 PRESSURE: 2529 -1536.9 -6.38123 2.94213 -6.38123 -1512.11 37.5984 2.94213 37.5984 -1514.49 GPRESSURE: 2529 -1515.38 -5.68313 8.76883 -11.2715 -1494.32 39.6191 0.489562 41.9304 -1501.5 ENERGY: 2529 3178.1661 4090.9645 5671.1436 13.1273 -110072.9024 6396.9506 0.0000 0.0000 0.0000 -90722.5503 0.0000 -90722.5503 -90722.5503 0.0000 -1521.1678 -1503.7343 389376.0663 -1521.1678 -1503.7343 LINE MINIMIZER BRACKET: DX 0.000393598 6.12487e-06 DU -1.0288 0.00022892 DUDX -5661.37 -217.115 -132.177 PRESSURE: 2530 -1537.07 -6.41308 2.92473 -6.41308 -1512.27 37.64 2.92473 37.64 -1514.75 GPRESSURE: 2530 -1515.47 -5.71302 8.75112 -11.3 -1494.38 39.6656 0.471762 41.9683 -1501.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2530 3178.1822 4090.9891 5671.1443 13.1269 -110072.9210 6396.9280 0.0000 0.0000 0.0000 -90722.5505 0.0000 -90722.5505 -90722.5505 0.0000 -1521.3595 -1503.8328 389376.0663 -1521.3595 -1503.8328 LINE MINIMIZER REDUCING GRADIENT FROM 10755.3 TO 10.7553 PRESSURE: 2531 -1518.15 -8.33844 4.52208 -8.33844 -1496.33 39.946 4.52208 39.946 -1501.18 GPRESSURE: 2531 -1507.4 -6.61863 10.1917 -12.3422 -1491.17 41.2087 2.65907 43.0106 -1499.48 ENERGY: 2531 3173.7761 4090.0264 5671.0512 13.1657 -110071.9864 6397.6142 0.0000 0.0000 0.0000 -90726.3527 0.0000 -90726.3527 -90726.3527 0.0000 -1505.2199 -1499.3524 389376.0663 -1505.2199 -1499.3524 PRESSURE: 2532 -1501.5 -10.2356 6.05641 -10.2356 -1482.62 42.3201 6.05641 42.3201 -1489.73 GPRESSURE: 2532 -1499.32 -7.47665 11.6066 -13.3519 -1487.9 42.8138 4.82981 44.1129 -1497.31 ENERGY: 2532 3170.8935 4089.5055 5670.9796 13.2172 -110071.0675 6398.5754 0.0000 0.0000 0.0000 -90727.8963 0.0000 -90727.8963 -90727.8963 0.0000 -1491.2840 -1494.8441 389376.0663 -1491.2840 -1494.8441 PRESSURE: 2533 -1475.32 -14.1771 8.81184 -14.1771 -1462.19 47.1494 8.81184 47.1494 -1473.39 GPRESSURE: 2533 -1483.48 -9.31844 14.2283 -15.4863 -1481.41 46.0355 8.99617 46.3707 -1493.13 ENERGY: 2533 3169.6966 4089.7886 5670.9014 13.3584 -110069.5688 6401.3434 0.0000 0.0000 0.0000 -90724.4804 0.0000 -90724.4804 -90724.4804 0.0000 -1470.3001 -1486.0081 389376.0663 -1470.3001 -1486.0081 LINE MINIMIZER BRACKET: DX 0.00046071 0.00092142 DU -1.5436 3.41584 DUDX -5942.67 -1122.06 8573.12 PRESSURE: 2534 -1498.03 -10.6986 6.39091 -10.6986 -1479.72 42.887 6.39091 42.887 -1487.42 GPRESSURE: 2534 -1497.52 -7.69521 11.9168 -13.6049 -1487.1 43.1992 5.31938 44.3833 -1496.85 ENERGY: 2534 3170.4417 4089.4477 5670.9660 13.2310 -110070.8866 6398.8387 0.0000 0.0000 0.0000 -90727.9616 0.0000 -90727.9616 -90727.9616 0.0000 -1488.3913 -1493.8218 389376.0663 -1488.3913 -1493.8218 LINE MINIMIZER BRACKET: DX 0.000107046 0.000814375 DU -0.0653251 3.48116 DUDX -1122.06 0.157769 8573.12 LINE MINIMIZER REDUCING GRADIENT FROM 13025.6 TO 13.0256 PRESSURE: 2535 -1500.31 -10.5182 3.05302 -10.5182 -1474.72 44.8285 3.05302 44.8285 -1492.39 GPRESSURE: 2535 -1498.7 -8.61553 9.37725 -14.5947 -1483.93 43.7261 3.04093 43.8713 -1498.56 ENERGY: 2535 3171.0085 4090.7295 5670.9069 13.2492 -110078.1229 6400.1461 0.0000 0.0000 0.0000 -90732.0827 0.0000 -90732.0827 -90732.0827 0.0000 -1489.1413 -1493.7305 389376.0663 -1489.1413 -1493.7305 PRESSURE: 2536 -1505.5 -10.4032 -0.396142 -10.4032 -1472.37 46.9095 -0.396142 46.9095 -1499.85 GPRESSURE: 2536 -1500.03 -9.5783 6.74708 -15.614 -1480.57 44.3468 0.691103 43.4538 -1500.15 ENERGY: 2536 3173.3939 4092.4819 5670.8724 13.2761 -110085.3649 6401.7933 0.0000 0.0000 0.0000 -90733.5473 0.0000 -90733.5473 -90733.5473 0.0000 -1492.5742 -1493.5834 389376.0663 -1492.5742 -1493.5834 PRESSURE: 2537 -1524.14 -10.4415 -7.22267 -10.4415 -1476.23 51.1397 -7.22267 51.1397 -1522.8 GPRESSURE: 2537 -1502.66 -11.6992 1.63379 -17.8469 -1473.88 45.4967 -3.8283 42.5675 -1503.53 ENERGY: 2537 3183.6587 4097.3984 5670.8775 13.3570 -110100.1104 6406.1366 0.0000 0.0000 0.0000 -90728.6823 0.0000 -90728.6823 -90728.6823 0.0000 -1507.7200 -1493.3608 389376.0663 -1507.7200 -1493.3608 LINE MINIMIZER BRACKET: DX 0.000412167 0.000824334 DU -1.46462 4.865 DUDX -6746.19 -429.482 12362.4 PRESSURE: 2538 -1506.86 -10.3813 -1.08435 -10.3813 -1472.25 47.2691 -1.08435 47.2691 -1501.69 GPRESSURE: 2538 -1500.29 -9.76926 6.22573 -15.8194 -1479.91 44.4088 0.227131 43.3104 -1500.5 ENERGY: 2538 3174.0899 4092.8888 5670.8685 13.2826 -110086.8313 6402.1641 0.0000 0.0000 0.0000 -90733.5374 0.0000 -90733.5374 -90733.5374 0.0000 -1493.5999 -1493.5659 389376.0663 -1493.5999 -1493.5659 LINE MINIMIZER BRACKET: DX 0.000412167 8.24334e-05 DU -1.46462 0.00984787 DUDX -6746.19 -429.482 839.47 PRESSURE: 2539 -1506.06 -10.4119 -0.665958 -10.4119 -1472.36 47.044 -0.665958 47.044 -1500.61 GPRESSURE: 2539 -1500.17 -9.67119 6.54461 -15.7119 -1480.36 44.3644 0.510283 43.3922 -1500.34 ENERGY: 2539 3173.6574 4092.6389 5670.8708 13.2786 -110085.9858 6401.9367 0.0000 0.0000 0.0000 -90733.6035 0.0000 -90733.6035 -90733.6035 0.0000 -1493.0097 -1493.6234 389376.0663 -1493.0097 -1493.6234 LINE MINIMIZER BRACKET: DX 3.22469e-05 5.01865e-05 DU -0.0562003 0.0660482 DUDX -429.482 66.4169 839.47 PRESSURE: 2540 -1505.99 -10.4021 -0.641235 -10.4021 -1472.35 47.0324 -0.641235 47.0324 -1500.53 GPRESSURE: 2540 -1500.14 -9.65264 6.56216 -15.6931 -1480.37 44.3641 0.525711 43.3998 -1500.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540 3173.6306 4092.6230 5670.8709 13.2784 -110085.9150 6401.9222 0.0000 0.0000 0.0000 -90733.5898 0.0000 -90733.5898 -90733.5898 0.0000 -1492.9567 -1493.6106 389376.0663 -1492.9567 -1493.6106 LINE MINIMIZER BRACKET: DX 3.22469e-06 5.01865e-05 DU -0.0136475 0.0660482 DUDX 16.8063 66.4169 839.47 PRESSURE: 2541 -1506.06 -10.4119 -0.665958 -10.4119 -1472.36 47.044 -0.665958 47.044 -1500.61 GPRESSURE: 2541 -1500.17 -9.67119 6.54461 -15.7119 -1480.36 44.3644 0.510279 43.3922 -1500.34 ENERGY: 2541 3173.6574 4092.6389 5670.8708 13.2786 -110085.9858 6401.9367 0.0000 0.0000 0.0000 -90733.6035 0.0000 -90733.6035 -90733.6035 0.0000 -1493.0097 -1493.6234 389376.0663 -1493.0097 -1493.6234 LINE MINIMIZER REDUCING GRADIENT FROM 11571.6 TO 11.5716 PRESSURE: 2542 -1515.22 -8.71561 -0.887759 -8.71561 -1477.62 43.9309 -0.887759 43.9309 -1505.46 GPRESSURE: 2542 -1501.15 -9.76321 6.26909 -15.555 -1478.23 41.7846 0.8235 40.6726 -1496.14 ENERGY: 2542 3177.3506 4095.2530 5670.8005 13.2355 -110097.3721 6403.2605 0.0000 0.0000 0.0000 -90737.4721 0.0000 -90737.4721 -90737.4721 0.0000 -1499.4338 -1491.8370 389376.0663 -1499.4338 -1491.8370 PRESSURE: 2543 -1526.81 -7.14282 -1.2347 -7.14282 -1485.45 40.9286 -1.2347 40.9286 -1512.65 GPRESSURE: 2543 -1502.06 -9.9525 5.88895 -15.4931 -1476.1 39.2604 1.05519 38.016 -1491.91 ENERGY: 2543 3182.7303 4098.2312 5670.7508 13.1979 -110108.7995 6404.8916 0.0000 0.0000 0.0000 -90738.9978 0.0000 -90738.9978 -90738.9978 0.0000 -1508.3038 -1490.0228 389376.0663 -1508.3038 -1490.0228 PRESSURE: 2544 -1557.53 -4.20058 -1.93942 -4.20058 -1508.49 35.057 -1.93942 35.057 -1534.15 GPRESSURE: 2544 -1503.86 -10.4904 5.18548 -15.5182 -1471.59 34.1531 1.61061 32.6702 -1483.51 ENERGY: 2544 3198.5784 4105.2815 5670.7133 13.1392 -110131.8051 6409.1022 0.0000 0.0000 0.0000 -90734.9904 0.0000 -90734.9904 -90734.9904 0.0000 -1533.3930 -1486.3191 389376.0663 -1533.3930 -1486.3191 LINE MINIMIZER BRACKET: DX 0.00043477 0.00086954 DU -1.52572 4.00737 DUDX -6241.63 -883.457 9959.56 PRESSURE: 2545 -1529.47 -6.85161 -1.30006 -6.85161 -1487.29 40.3279 -1.30006 40.3279 -1514.35 GPRESSURE: 2545 -1502.27 -10.0112 5.82078 -15.4988 -1475.64 38.7476 1.10914 37.4752 -1491.05 ENERGY: 2545 3184.0092 4098.8705 5670.7433 13.1910 -110111.0873 6405.2552 0.0000 0.0000 0.0000 -90739.0181 0.0000 -90739.0181 -90739.0181 0.0000 -1510.3682 -1489.6536 389376.0663 -1510.3682 -1489.6536 LINE MINIMIZER BRACKET: DX 8.6954e-05 0.000782586 DU -0.020296 4.02767 DUDX -883.457 192.526 9959.56 PRESSURE: 2546 -1528.86 -6.91235 -1.27847 -6.91235 -1486.87 40.4671 -1.27847 40.4671 -1513.96 GPRESSURE: 2546 -1502.22 -9.99336 5.84305 -15.4928 -1475.75 38.8688 1.1039 37.6021 -1491.25 ENERGY: 2546 3183.7142 4098.7248 5670.7450 13.1925 -110110.5735 6405.1719 0.0000 0.0000 0.0000 -90739.0251 0.0000 -90739.0251 -90739.0251 0.0000 -1509.8964 -1489.7404 389376.0663 -1509.8964 -1489.7404 LINE MINIMIZER BRACKET: DX 6.73021e-05 1.96519e-05 DU -0.0273477 0.00705175 DUDX -883.457 -50.8991 192.526 PRESSURE: 2547 -1528.92 -6.90739 -1.27546 -6.90739 -1486.91 40.4503 -1.27546 40.4503 -1514 GPRESSURE: 2547 -1502.23 -9.99605 5.84598 -15.4946 -1475.74 38.8531 1.10944 37.5867 -1491.23 ENERGY: 2547 3183.7436 4098.7393 5670.7448 13.1924 -110110.6248 6405.1802 0.0000 0.0000 0.0000 -90739.0246 0.0000 -90739.0246 -90739.0246 0.0000 -1509.9433 -1489.7316 389376.0663 -1509.9433 -1489.7316 LINE MINIMIZER BRACKET: DX 6.73021e-05 1.96519e-06 DU -0.0273477 0.000566444 DUDX -883.457 -50.8991 -26.5471 PRESSURE: 2548 -1528.86 -6.91235 -1.27848 -6.91235 -1486.87 40.4671 -1.27848 40.4671 -1513.96 GPRESSURE: 2548 -1502.22 -9.99335 5.84305 -15.4928 -1475.75 38.8688 1.10389 37.6021 -1491.25 ENERGY: 2548 3183.7142 4098.7248 5670.7450 13.1925 -110110.5735 6405.1719 0.0000 0.0000 0.0000 -90739.0251 0.0000 -90739.0251 -90739.0251 0.0000 -1509.8964 -1489.7404 389376.0663 -1509.8964 -1489.7404 LINE MINIMIZER REDUCING GRADIENT FROM 12511.7 TO 12.5117 PRESSURE: 2549 -1528.64 -8.94929 0.814747 -8.94929 -1489.33 40.423 0.814747 40.423 -1515.14 GPRESSURE: 2549 -1503.03 -12.0138 6.76505 -16.811 -1476.94 40.4613 3.54423 39.9631 -1494.1 ENERGY: 2549 3182.8122 4100.9703 5670.6209 13.1617 -110116.7627 6406.1882 0.0000 0.0000 0.0000 -90743.0095 0.0000 -90743.0095 -90743.0095 0.0000 -1511.0347 -1491.3561 389376.0663 -1511.0347 -1491.3561 PRESSURE: 2550 -1531.16 -11.1133 2.74948 -11.1133 -1494.23 40.5818 2.74948 40.5818 -1518.9 GPRESSURE: 2550 -1503.86 -14.1572 7.55753 -18.2465 -1477.86 42.194 5.87807 42.4778 -1497.02 TIMING: 2550 CPU: 420.708, 0.163589/step Wall: 420.708, 0.163589/step, 0.0658901 hours remaining, 2581.328125 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: 2550 3183.6538 4103.6488 5670.5164 13.1451 -110122.9718 6407.5410 0.0000 0.0000 0.0000 -90744.4666 0.0000 -90744.4666 -90744.4666 0.0000 -1514.7620 -1492.9168 389376.0663 -1514.7620 -1492.9168 PRESSURE: 2551 -1544.24 -15.4413 6.27329 -15.4413 -1512.45 40.8807 6.27329 40.8807 -1533.85 GPRESSURE: 2551 -1505.46 -18.4315 8.89591 -21.092 -1480 45.4601 10.3437 47.3142 -1502.71 ENERGY: 2551 3190.5812 4110.3070 5670.3666 13.1545 -110135.6638 6411.2867 0.0000 0.0000 0.0000 -90739.9677 0.0000 -90739.9677 -90739.9677 0.0000 -1530.1784 -1496.0555 389376.0663 -1530.1784 -1496.0555 LINE MINIMIZER BRACKET: DX 0.000417395 0.00083479 DU -1.45717 4.49895 DUDX -6580.39 -626.184 11392.3 PRESSURE: 2552 -1532.01 -11.5872 3.14169 -11.5872 -1495.64 40.5752 3.14169 40.5752 -1519.99 GPRESSURE: 2552 -1504.05 -14.629 7.72724 -18.5716 -1478.16 42.4952 6.35245 42.9327 -1497.64 ENERGY: 2552 3184.0315 4104.2365 5670.4979 13.1435 -110124.2792 6407.8525 0.0000 0.0000 0.0000 -90744.5172 0.0000 -90744.5172 -90744.5172 0.0000 -1515.8805 -1493.2839 389376.0663 -1515.8805 -1493.2839 LINE MINIMIZER BRACKET: DX 8.3479e-05 0.000751311 DU -0.0505602 4.54951 DUDX -626.184 567.875 11392.3 PRESSURE: 2553 -1531.77 -11.4875 3.04846 -11.4875 -1495.28 40.5698 3.04846 40.5698 -1519.7 GPRESSURE: 2553 -1503.98 -14.528 7.68869 -18.5084 -1478.08 42.4144 6.23843 42.8142 -1497.48 ENERGY: 2553 3183.9337 4104.0927 5670.5023 13.1439 -110123.9470 6407.7759 0.0000 0.0000 0.0000 -90744.4985 0.0000 -90744.4985 -90744.4985 0.0000 -1515.5847 -1493.1787 389376.0663 -1515.5847 -1493.1787 LINE MINIMIZER BRACKET: DX 2.01977e-05 0.000751311 DU -0.0187357 4.54951 DUDX 279.035 567.875 11392.3 PRESSURE: 2554 -1532.01 -11.5872 3.14169 -11.5872 -1495.64 40.5752 3.14169 40.5752 -1519.99 GPRESSURE: 2554 -1504.05 -14.6291 7.72724 -18.5716 -1478.16 42.4952 6.35245 42.9327 -1497.64 ENERGY: 2554 3184.0315 4104.2365 5670.4979 13.1435 -110124.2792 6407.8525 0.0000 0.0000 0.0000 -90744.5172 0.0000 -90744.5172 -90744.5172 0.0000 -1515.8805 -1493.2839 389376.0663 -1515.8805 -1493.2839 LINE MINIMIZER REDUCING GRADIENT FROM 12450.5 TO 12.4505 PRESSURE: 2555 -1522.02 -13.3592 1.871 -13.3592 -1486.5 41.5586 1.871 41.5586 -1513.88 GPRESSURE: 2555 -1506.37 -15.5957 5.79216 -18.7642 -1478.87 43.1301 5.53411 44.2876 -1504.03 ENERGY: 2555 3178.1846 4104.6967 5670.3281 13.1538 -110123.6659 6408.9122 0.0000 0.0000 0.0000 -90748.3905 0.0000 -90748.3905 -90748.3905 0.0000 -1507.4668 -1496.4214 389376.0663 -1507.4668 -1496.4214 PRESSURE: 2556 -1514.9 -15.2992 0.571396 -15.2992 -1479.97 42.6912 0.571396 42.6912 -1510.26 GPRESSURE: 2556 -1508.73 -16.7084 3.83582 -19.0991 -1479.38 43.8482 4.72083 45.736 -1510.25 ENERGY: 2556 3174.0252 4105.5447 5670.1775 13.1828 -110123.0477 6410.3277 0.0000 0.0000 0.0000 -90749.7900 0.0000 -90749.7900 -90749.7900 0.0000 -1501.7110 -1499.4516 389376.0663 -1501.7110 -1499.4516 PRESSURE: 2557 -1509.22 -19.1583 -1.9752 -19.1583 -1475.11 45.169 -1.9752 45.169 -1511.18 GPRESSURE: 2557 -1513.56 -18.8077 0.00104246 -19.656 -1480.19 45.2991 3.2253 48.7076 -1522.85 ENERGY: 2557 3170.7791 4108.4067 5669.9342 13.2982 -110122.1505 6414.2623 0.0000 0.0000 0.0000 -90745.4701 0.0000 -90745.4701 -90745.4701 0.0000 -1498.5022 -1505.5323 389376.0663 -1498.5022 -1505.5323 LINE MINIMIZER BRACKET: DX 0.000406361 0.000812721 DU -1.39949 4.3199 DUDX -6574.04 -671.04 11260.4 PRESSURE: 2558 -1513.84 -15.6821 0.331743 -15.6821 -1478.94 42.8769 0.331743 42.8769 -1509.83 GPRESSURE: 2558 -1509.23 -16.9206 3.46437 -19.1573 -1479.43 43.9424 4.58258 45.9795 -1511.46 ENERGY: 2558 3173.3959 4105.7609 5670.1497 13.1908 -110122.9170 6410.6542 0.0000 0.0000 0.0000 -90749.7656 0.0000 -90749.7656 -90749.7656 0.0000 -1500.8718 -1500.0386 389376.0663 -1500.8718 -1500.0386 LINE MINIMIZER BRACKET: DX 0.000406361 8.12721e-05 DU -1.39949 0.0244234 DUDX -6574.04 -671.04 513.322 PRESSURE: 2559 -1514.52 -15.4302 0.489244 -15.4302 -1479.61 42.7751 0.489244 42.7751 -1510.09 GPRESSURE: 2559 -1508.9 -16.7796 3.70801 -19.1202 -1479.41 43.9012 4.67394 45.8396 -1510.65 ENERGY: 2559 3173.8002 4105.6176 5670.1678 13.1854 -110122.9997 6410.4388 0.0000 0.0000 0.0000 -90749.7898 0.0000 -90749.7898 -90749.7898 0.0000 -1501.4063 -1499.6519 389376.0663 -1501.4063 -1499.6519 LINE MINIMIZER BRACKET: DX 0.000406361 2.80668e-05 DU -1.39949 0.000146209 DUDX -6574.04 -671.04 -262.32 PRESSURE: 2560 -1514.9 -15.2992 0.571397 -15.2992 -1479.97 42.6912 0.571397 42.6912 -1510.26 GPRESSURE: 2560 -1508.73 -16.7084 3.83582 -19.0991 -1479.38 43.8482 4.72083 45.736 -1510.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560 3174.0252 4105.5447 5670.1775 13.1828 -110123.0477 6410.3277 0.0000 0.0000 0.0000 -90749.7900 0.0000 -90749.7900 -90749.7900 0.0000 -1501.7110 -1499.4516 389376.0663 -1501.7110 -1499.4516 LINE MINIMIZER REDUCING GRADIENT FROM 11814.8 TO 11.8148 PRESSURE: 2561 -1504.53 -15.9118 0.361488 -15.9118 -1469.31 40.1616 0.361488 40.1616 -1499.35 GPRESSURE: 2561 -1506.51 -15.9865 3.79857 -18.095 -1476.67 40.4646 4.838 42.2823 -1508.1 ENERGY: 2561 3170.2433 4104.7409 5669.9745 13.1891 -110123.1213 6411.3897 0.0000 0.0000 0.0000 -90753.5838 0.0000 -90753.5838 -90753.5838 0.0000 -1491.0645 -1497.0956 389376.0663 -1491.0645 -1497.0956 PRESSURE: 2562 -1496.77 -16.5432 0.0601049 -16.5432 -1461.17 37.7364 0.0601049 37.7364 -1490.88 GPRESSURE: 2562 -1504.45 -15.2685 3.66619 -17.0915 -1474.03 37.1296 4.88503 38.8713 -1506.09 ENERGY: 2562 3168.2972 4104.3837 5669.7890 13.2029 -110123.3695 6412.7663 0.0000 0.0000 0.0000 -90754.9305 0.0000 -90754.9305 -90754.9305 0.0000 -1482.9420 -1494.8567 389376.0663 -1482.9420 -1494.8567 PRESSURE: 2563 -1488.62 -18.2101 -0.714604 -18.2101 -1452.07 33.1064 -0.714604 33.1064 -1480.91 GPRESSURE: 2563 -1500.25 -14.2134 3.26601 -15.4679 -1468.6 30.4949 4.90029 32.1099 -1502.12 ENERGY: 2563 3169.9192 4105.0112 5669.4709 13.2529 -110124.0016 6416.4948 0.0000 0.0000 0.0000 -90749.8526 0.0000 -90749.8526 -90749.8526 0.0000 -1473.8651 -1490.3203 389376.0663 -1473.8651 -1490.3203 LINE MINIMIZER BRACKET: DX 0.000435333 0.000870667 DU -1.34663 5.07783 DUDX -5964.38 -94.5633 11735.5 PRESSURE: 2564 -1495.55 -16.7045 -0.00727593 -16.7045 -1459.87 37.266 -0.00727593 37.266 -1489.5 GPRESSURE: 2564 -1504.06 -15.1587 3.63323 -16.9224 -1473.54 36.4701 4.89225 38.1971 -1505.72 ENERGY: 2564 3168.1283 4104.3658 5669.7540 13.2066 -110123.4604 6413.0800 0.0000 0.0000 0.0000 -90754.9257 0.0000 -90754.9257 -90754.9257 0.0000 -1481.6401 -1494.4430 389376.0663 -1481.6401 -1494.4430 LINE MINIMIZER BRACKET: DX 0.000435333 8.70667e-05 DU -1.34663 0.00478619 DUDX -5964.38 -94.5633 1081.92 PRESSURE: 2565 -1496.38 -16.5792 0.0303779 -16.5792 -1460.74 37.5799 0.0303779 37.5799 -1490.42 GPRESSURE: 2565 -1504.33 -15.2183 3.64738 -17.0219 -1473.87 36.9133 4.87765 38.6514 -1505.96 ENERGY: 2565 3168.2358 4104.3761 5669.7779 13.2040 -110123.3926 6412.8641 0.0000 0.0000 0.0000 -90754.9347 0.0000 -90754.9347 -90754.9347 0.0000 -1482.5145 -1494.7206 389376.0663 -1482.5145 -1494.7206 LINE MINIMIZER BRACKET: DX 2.75297e-05 5.95369e-05 DU -0.00419314 0.00897934 DUDX -94.5633 277.48 1081.92 PRESSURE: 2566 -1496.52 -16.5666 0.0357042 -16.5666 -1460.88 37.6303 0.0357042 37.6303 -1490.57 GPRESSURE: 2566 -1504.38 -15.2333 3.65006 -17.0433 -1473.92 36.983 4.87583 38.7217 -1506 ENERGY: 2566 3168.2548 4104.3783 5669.7815 13.2037 -110123.3896 6412.8324 0.0000 0.0000 0.0000 -90754.9389 0.0000 -90754.9389 -90754.9389 0.0000 -1482.6560 -1494.7693 389376.0663 -1482.6560 -1494.7693 LINE MINIMIZER BRACKET: DX 1.8643e-05 8.88677e-06 DU -0.00843858 0.00424544 DUDX -94.5633 157.337 277.48 PRESSURE: 2567 -1496.55 -16.5662 0.0407495 -16.5662 -1460.91 37.6513 0.0407495 37.6513 -1490.62 GPRESSURE: 2567 -1504.39 -15.2404 3.65439 -17.0521 -1473.93 37.0092 4.87907 38.7482 -1506.02 ENERGY: 2567 3168.2601 4104.3790 5669.7824 13.2036 -110123.3886 6412.8238 0.0000 0.0000 0.0000 -90754.9396 0.0000 -90754.9396 -90754.9396 0.0000 -1482.6941 -1494.7821 389376.0663 -1482.6941 -1494.7821 LINE MINIMIZER BRACKET: DX 1.62386e-05 2.40437e-06 DU -0.00918742 0.00074884 DUDX -94.5633 124.804 157.337 PRESSURE: 2568 -1496.58 -16.5638 0.0449933 -16.5638 -1460.94 37.6583 0.0449933 37.6583 -1490.64 GPRESSURE: 2568 -1504.4 -15.243 3.65827 -17.0558 -1473.94 37.0199 4.88198 38.7593 -1506.03 ENERGY: 2568 3168.2637 4104.3794 5669.7831 13.2035 -110123.3873 6412.8181 0.0000 0.0000 0.0000 -90754.9395 0.0000 -90754.9395 -90754.9395 0.0000 -1482.7194 -1494.7902 389376.0663 -1482.7194 -1494.7902 LINE MINIMIZER BRACKET: DX 1.62386e-06 2.40437e-06 DU -0.000128401 0.00074884 DUDX 102.887 124.804 157.337 PRESSURE: 2569 -1496.55 -16.5662 0.040749 -16.5662 -1460.91 37.6513 0.040749 37.6513 -1490.62 GPRESSURE: 2569 -1504.39 -15.2404 3.65439 -17.0521 -1473.93 37.0092 4.87907 38.7482 -1506.02 ENERGY: 2569 3168.2601 4104.3790 5669.7824 13.2036 -110123.3886 6412.8238 0.0000 0.0000 0.0000 -90754.9396 0.0000 -90754.9396 -90754.9396 0.0000 -1482.6941 -1494.7821 389376.0663 -1482.6941 -1494.7821 LINE MINIMIZER REDUCING GRADIENT FROM 12505.3 TO 12.5053 PRESSURE: 2570 -1500.79 -18.6289 1.18632 -18.6289 -1463.98 37.1977 1.18632 37.1977 -1495.3 GPRESSURE: 2570 -1502.44 -15.9332 5.12704 -17.4794 -1471.78 37.5489 6.14652 38.9778 -1505.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2570 3169.9241 4104.6117 5669.5701 13.2207 -110130.2212 6414.0419 0.0000 0.0000 0.0000 -90758.8527 0.0000 -90758.8527 -90758.8527 0.0000 -1486.6912 -1493.1821 389376.0663 -1486.6912 -1493.1821 PRESSURE: 2571 -1507.87 -20.7274 2.15249 -20.7274 -1469.67 36.7581 2.15249 36.7581 -1502.62 GPRESSURE: 2571 -1500.56 -16.6535 6.41858 -17.9278 -1469.52 38.0333 7.25012 39.169 -1504.67 ENERGY: 2571 3173.1175 4105.3359 5669.3788 13.2429 -110137.1776 6415.6146 0.0000 0.0000 0.0000 -90760.4880 0.0000 -90760.4880 -90760.4880 0.0000 -1493.3824 -1491.5845 389376.0663 -1493.3824 -1491.5845 PRESSURE: 2572 -1530.36 -24.9895 4.1307 -24.9895 -1489.02 35.9886 4.1307 35.9886 -1524.99 GPRESSURE: 2572 -1496.84 -18.1101 9.09485 -18.8697 -1464.86 38.9425 9.57616 39.5 -1503.37 ENERGY: 2572 3184.1292 4108.2613 5669.0594 13.3023 -110151.4336 6419.8654 0.0000 0.0000 0.0000 -90756.8161 0.0000 -90756.8161 -90756.8161 0.0000 -1514.7910 -1488.3576 389376.0663 -1514.7910 -1488.3576 LINE MINIMIZER BRACKET: DX 0.000407709 0.000815417 DU -1.63528 3.67187 DUDX -6850.8 -1153.48 10423.8 PRESSURE: 2573 -1509.7 -21.1565 2.3458 -21.1565 -1471.18 36.6812 2.3458 36.6812 -1504.5 GPRESSURE: 2573 -1500.23 -16.7976 6.68096 -18.0221 -1469.08 38.1403 7.47686 39.2154 -1504.62 ENERGY: 2573 3173.9570 4105.5439 5669.3423 13.2480 -110138.6612 6415.9798 0.0000 0.0000 0.0000 -90760.5901 0.0000 -90760.5901 -90760.5901 0.0000 -1495.1264 -1491.3108 389376.0663 -1495.1264 -1491.3108 LINE MINIMIZER BRACKET: DX 8.31402e-05 0.000732277 DU -0.102153 3.77402 DUDX -1153.48 14.8054 10423.8 PRESSURE: 2574 -1509.52 -21.1153 2.32933 -21.1153 -1471.02 36.6832 2.32933 36.6832 -1504.31 GPRESSURE: 2574 -1500.27 -16.7854 6.6569 -18.015 -1469.13 38.1245 7.4578 39.2047 -1504.62 ENERGY: 2574 3173.8702 4105.5222 5669.3459 13.2475 -110138.5142 6415.9426 0.0000 0.0000 0.0000 -90760.5858 0.0000 -90760.5858 -90760.5858 0.0000 -1494.9486 -1491.3397 389376.0663 -1494.9486 -1491.3397 LINE MINIMIZER BRACKET: DX 8.31402e-06 0.000732277 DU -0.00431735 3.77402 DUDX -101.96 14.8054 10423.8 PRESSURE: 2575 -1509.68 -21.1503 2.3464 -21.1503 -1471.16 36.6797 2.3464 36.6797 -1504.48 GPRESSURE: 2575 -1500.23 -16.7941 6.68099 -18.0191 -1469.09 38.137 7.47723 39.2127 -1504.62 ENERGY: 2575 3173.9483 4105.5417 5669.3427 13.2480 -110138.6465 6415.9760 0.0000 0.0000 0.0000 -90760.5897 0.0000 -90760.5897 -90760.5897 0.0000 -1495.1085 -1491.3137 389376.0663 -1495.1085 -1491.3137 LINE MINIMIZER BRACKET: DX 8.31402e-07 0.000732277 DU -0.000444597 3.77402 DUDX 3.09342 14.8054 10423.8 PRESSURE: 2576 -1509.7 -21.1565 2.3458 -21.1565 -1471.18 36.6812 2.3458 36.6812 -1504.5 GPRESSURE: 2576 -1500.23 -16.7976 6.68096 -18.0221 -1469.08 38.1403 7.47687 39.2154 -1504.62 ENERGY: 2576 3173.9570 4105.5439 5669.3423 13.2480 -110138.6612 6415.9798 0.0000 0.0000 0.0000 -90760.5901 0.0000 -90760.5901 -90760.5901 0.0000 -1495.1264 -1491.3108 389376.0663 -1495.1264 -1491.3108 LINE MINIMIZER REDUCING GRADIENT FROM 12030.4 TO 12.0304 PRESSURE: 2577 -1519.95 -22.3491 0.922664 -22.3491 -1480.57 38.0135 0.922664 38.0135 -1517.73 GPRESSURE: 2577 -1500.79 -18.2319 5.89707 -18.9526 -1468.31 40.3522 5.94735 41.5439 -1506.95 ENERGY: 2577 3177.7231 4106.1657 5669.1781 13.2808 -110148.0160 6417.2845 0.0000 0.0000 0.0000 -90764.3838 0.0000 -90764.3838 -90764.3838 0.0000 -1506.0832 -1492.0187 389376.0663 -1506.0832 -1492.0187 PRESSURE: 2578 -1532.66 -23.5378 -0.585249 -23.5378 -1492.57 39.3428 -0.585249 39.3428 -1533.35 GPRESSURE: 2578 -1501.15 -19.6485 5.07321 -19.8607 -1467.53 42.4979 4.38792 43.8302 -1509.21 ENERGY: 2578 3183.3472 4107.2343 5669.0332 13.3200 -110157.3547 6418.9333 0.0000 0.0000 0.0000 -90765.4867 0.0000 -90765.4867 -90765.4867 0.0000 -1519.5270 -1492.6292 389376.0663 -1519.5270 -1492.6292 PRESSURE: 2579 -1566.19 -26.2334 -3.76621 -26.2334 -1524.08 42.3773 -3.76621 42.3773 -1572.46 GPRESSURE: 2579 -1501.96 -22.7083 3.36448 -21.9401 -1465.64 46.9936 1.26517 48.6173 -1514.17 ENERGY: 2579 3200.2188 4110.7124 5668.8009 13.4172 -110176.3758 6423.3043 0.0000 0.0000 0.0000 -90759.9222 0.0000 -90759.9222 -90759.9222 0.0000 -1554.2432 -1493.9218 389376.0663 -1554.2432 -1493.9218 LINE MINIMIZER BRACKET: DX 0.000416116 0.000832231 DU -1.10295 5.56453 DUDX -5822.25 433.945 13140.4 PRESSURE: 2580 -1531.27 -23.4112 -0.423857 -23.4112 -1491.25 39.2141 -0.423857 39.2141 -1531.71 GPRESSURE: 2580 -1501.11 -19.4992 5.16462 -19.7634 -1467.61 42.2904 4.55238 43.6061 -1509.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2580 3182.7009 4107.1073 5669.0468 13.3158 -110156.4277 6418.7527 0.0000 0.0000 0.0000 -90765.5042 0.0000 -90765.5042 -90765.5042 0.0000 -1518.0770 -1492.5791 389376.0663 -1518.0770 -1492.5791 LINE MINIMIZER BRACKET: DX 0.000374504 4.16116e-05 DU -1.12047 0.0175214 DUDX -5822.25 -194.132 433.945 PRESSURE: 2581 -1531.5 -23.4325 -0.454925 -23.4325 -1491.45 39.2325 -0.454925 39.2325 -1531.95 GPRESSURE: 2581 -1501.13 -19.5242 5.14403 -19.7799 -1467.59 42.321 4.52062 43.6394 -1509.03 ENERGY: 2581 3182.8017 4107.1271 5669.0446 13.3164 -110156.5684 6418.7809 0.0000 0.0000 0.0000 -90765.4977 0.0000 -90765.4977 -90765.4977 0.0000 -1518.2985 -1492.5817 389376.0663 -1518.2985 -1492.5817 LINE MINIMIZER BRACKET: DX 0.000374504 6.56545e-06 DU -1.12047 0.0065576 DUDX -5822.25 -194.132 -95.0208 PRESSURE: 2582 -1531.27 -23.4112 -0.423857 -23.4112 -1491.25 39.2141 -0.423857 39.2141 -1531.71 GPRESSURE: 2582 -1501.11 -19.4992 5.16462 -19.7634 -1467.61 42.2904 4.55238 43.6061 -1509.01 ENERGY: 2582 3182.7009 4107.1073 5669.0468 13.3158 -110156.4277 6418.7527 0.0000 0.0000 0.0000 -90765.5042 0.0000 -90765.5042 -90765.5042 0.0000 -1518.0770 -1492.5791 389376.0663 -1518.0770 -1492.5791 LINE MINIMIZER REDUCING GRADIENT FROM 12119.6 TO 12.1196 PRESSURE: 2583 -1526.28 -23.6861 -1.88787 -23.6861 -1489.56 38.4719 -1.88787 38.4719 -1526.72 GPRESSURE: 2583 -1498.59 -20.0893 4.53569 -20.0938 -1465.67 40.9828 2.96672 42.327 -1504.55 ENERGY: 2583 3183.3079 4105.8155 5668.9192 13.3021 -110160.6773 6419.9610 0.0000 0.0000 0.0000 -90769.3716 0.0000 -90769.3716 -90769.3716 0.0000 -1514.1867 -1489.6027 389376.0663 -1514.1867 -1489.6027 PRESSURE: 2584 -1523.89 -23.9838 -3.35261 -23.9838 -1490.38 37.6714 -3.35261 37.6714 -1524.34 GPRESSURE: 2584 -1496.02 -20.6616 3.92815 -20.4285 -1463.66 39.5616 1.41854 40.9486 -1500.24 ENERGY: 2584 3185.5350 4104.9543 5668.8093 13.2973 -110165.0408 6421.5145 0.0000 0.0000 0.0000 -90770.9305 0.0000 -90770.9305 -90770.9305 0.0000 -1512.8715 -1486.6415 389376.0663 -1512.8715 -1486.6415 PRESSURE: 2585 -1527.06 -24.6751 -6.47859 -24.6751 -1499.43 36.2757 -6.47859 36.2757 -1526.83 GPRESSURE: 2585 -1490.93 -21.8361 2.6088 -21.1225 -1459.29 36.7852 -1.73907 38.2901 -1491.42 ENERGY: 2585 3194.8668 4104.5272 5668.6425 13.3130 -110173.9431 6425.6985 0.0000 0.0000 0.0000 -90766.8950 0.0000 -90766.8950 -90766.8950 0.0000 -1517.7732 -1480.5463 389376.0663 -1517.7732 -1480.5463 LINE MINIMIZER BRACKET: DX 0.000415721 0.000831442 DU -1.55885 4.03544 DUDX -6490.9 -831.461 10631.4 PRESSURE: 2586 -1523.77 -24.0416 -3.65248 -24.0416 -1490.91 37.5497 -3.65248 37.5497 -1524.16 GPRESSURE: 2586 -1495.55 -20.7729 3.80512 -20.4918 -1463.31 39.3109 1.10752 40.7075 -1499.38 ENERGY: 2586 3186.1750 4104.8338 5668.7895 13.2973 -110165.9587 6421.8675 0.0000 0.0000 0.0000 -90770.9956 0.0000 -90770.9956 -90770.9956 0.0000 -1512.9481 -1486.0811 389376.0663 -1512.9481 -1486.0811 LINE MINIMIZER BRACKET: DX 8.31442e-05 0.000748298 DU -0.0651493 4.10059 DUDX -831.461 305.343 10631.4 PRESSURE: 2587 -1523.79 -24.0299 -3.6074 -24.0299 -1490.83 37.5653 -3.6074 37.5653 -1524.18 GPRESSURE: 2587 -1495.62 -20.7532 3.82457 -20.4791 -1463.36 39.3445 1.15488 40.7395 -1499.5 ENERGY: 2587 3186.0814 4104.8497 5668.7922 13.2973 -110165.8316 6421.8171 0.0000 0.0000 0.0000 -90770.9939 0.0000 -90770.9939 -90770.9939 0.0000 -1512.9329 -1486.1613 389376.0663 -1512.9329 -1486.1613 LINE MINIMIZER BRACKET: DX 1.16573e-05 0.000748298 DU -0.00174812 4.10059 DUDX 145.766 305.343 10631.4 PRESSURE: 2588 -1523.77 -24.0416 -3.65247 -24.0416 -1490.91 37.5497 -3.65247 37.5497 -1524.16 GPRESSURE: 2588 -1495.55 -20.7729 3.80512 -20.4918 -1463.31 39.3109 1.10752 40.7075 -1499.38 ENERGY: 2588 3186.1750 4104.8338 5668.7895 13.2973 -110165.9587 6421.8675 0.0000 0.0000 0.0000 -90770.9956 0.0000 -90770.9956 -90770.9956 0.0000 -1512.9481 -1486.0811 389376.0663 -1512.9481 -1486.0811 LINE MINIMIZER REDUCING GRADIENT FROM 11994.6 TO 11.9946 PRESSURE: 2589 -1508.28 -25.1355 -2.75593 -25.1355 -1476.73 38.7404 -2.75593 38.7404 -1508.48 GPRESSURE: 2589 -1491.96 -21.1335 4.6169 -20.6499 -1459.52 39.6461 1.54562 40.5519 -1494.66 ENERGY: 2589 3182.5181 4102.1563 5668.7074 13.2353 -110164.4458 6423.1741 0.0000 0.0000 0.0000 -90774.6545 0.0000 -90774.6545 -90774.6545 0.0000 -1497.8282 -1482.0463 389376.0663 -1497.8282 -1482.0463 PRESSURE: 2590 -1495.39 -26.3028 -1.97982 -26.3028 -1465.12 39.8648 -1.97982 39.8648 -1495.29 GPRESSURE: 2590 -1488.25 -21.5323 5.32739 -20.8487 -1455.64 39.8875 1.90334 40.3095 -1489.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2590 3180.5932 4099.9478 5668.6432 13.1818 -110162.9367 6424.8440 0.0000 0.0000 0.0000 -90775.7267 0.0000 -90775.7267 -90775.7267 0.0000 -1485.2642 -1477.9137 389376.0663 -1485.2642 -1477.9137 PRESSURE: 2591 -1478.1 -28.8548 -0.333396 -28.8548 -1449.68 42.3443 -0.333396 42.3443 -1476.6 GPRESSURE: 2591 -1481.16 -22.4292 6.94561 -21.3654 -1447.64 40.5501 2.82781 40.0271 -1480.2 ENERGY: 2591 3181.9539 4096.9420 5668.5683 13.1001 -110160.2790 6429.3180 0.0000 0.0000 0.0000 -90770.3967 0.0000 -90770.3967 -90770.3967 0.0000 -1468.1233 -1469.6695 389376.0663 -1468.1233 -1469.6695 LINE MINIMIZER BRACKET: DX 0.000407252 0.000814504 DU -1.0721 5.32991 DUDX -5835.08 357.416 12891.1 PRESSURE: 2592 -1496.54 -26.186 -2.05553 -26.186 -1466.19 39.76 -2.05553 39.76 -1496.51 GPRESSURE: 2592 -1488.61 -21.4939 5.25682 -20.8308 -1456.05 39.8704 1.86925 40.3413 -1490.35 ENERGY: 2592 3180.7078 4100.1475 5668.6488 13.1867 -110163.0952 6424.6604 0.0000 0.0000 0.0000 -90775.7440 0.0000 -90775.7440 -90775.7440 0.0000 -1486.4135 -1478.3380 389376.0663 -1486.4135 -1478.3380 LINE MINIMIZER BRACKET: DX 0.000366527 4.07252e-05 DU -1.08948 0.0173802 DUDX -5835.08 -263.572 357.416 PRESSURE: 2593 -1496.32 -26.2164 -2.04307 -26.2164 -1465.99 39.7855 -2.04307 39.7855 -1496.27 GPRESSURE: 2593 -1488.54 -21.51 5.26803 -20.8426 -1455.99 39.88 1.87474 40.3402 -1490.25 ENERGY: 2593 3180.6846 4100.1090 5668.6477 13.1858 -110163.0671 6424.6952 0.0000 0.0000 0.0000 -90775.7449 0.0000 -90775.7449 -90775.7449 0.0000 -1486.1943 -1478.2593 389376.0663 -1486.1943 -1478.2593 LINE MINIMIZER BRACKET: DX 7.77444e-06 3.29508e-05 DU -0.000818658 0.0181989 DUDX -263.572 -145.076 357.416 PRESSURE: 2594 -1496.21 -26.2253 -2.03028 -26.2253 -1465.88 39.7918 -2.03028 39.7918 -1496.16 GPRESSURE: 2594 -1488.5 -21.5124 5.28033 -20.8431 -1455.93 39.879 1.88387 40.3348 -1490.21 ENERGY: 2594 3180.6745 4100.0921 5668.6473 13.1853 -110163.0445 6424.7105 0.0000 0.0000 0.0000 -90775.7347 0.0000 -90775.7347 -90775.7347 0.0000 -1486.0878 -1478.2148 389376.0663 -1486.0878 -1478.2148 LINE MINIMIZER BRACKET: DX 7.77444e-06 3.42737e-06 DU -0.000818658 0.0101071 DUDX -263.572 -145.076 -92.7501 PRESSURE: 2595 -1496.32 -26.2164 -2.04307 -26.2164 -1465.99 39.7855 -2.04307 39.7855 -1496.27 GPRESSURE: 2595 -1488.54 -21.51 5.26803 -20.8426 -1455.99 39.88 1.87474 40.3402 -1490.25 ENERGY: 2595 3180.6846 4100.1090 5668.6477 13.1858 -110163.0671 6424.6952 0.0000 0.0000 0.0000 -90775.7448 0.0000 -90775.7448 -90775.7448 0.0000 -1486.1943 -1478.2593 389376.0663 -1486.1943 -1478.2593 LINE MINIMIZER REDUCING GRADIENT FROM 11995.1 TO 11.9951 PRESSURE: 2596 -1484.5 -27.4271 -0.086571 -27.4271 -1451.42 43.0675 -0.086571 43.0675 -1489.07 GPRESSURE: 2596 -1484.79 -22.6441 6.15035 -21.177 -1451.52 42.3068 2.79144 42.6001 -1490.59 ENERGY: 2596 3176.9521 4098.3457 5668.5941 13.1380 -110162.7761 6426.2153 0.0000 0.0000 0.0000 -90779.5309 0.0000 -90779.5309 -90779.5309 0.0000 -1474.9976 -1475.6337 389376.0663 -1474.9976 -1475.6337 PRESSURE: 2597 -1475.33 -28.7341 1.86615 -28.7341 -1439.25 46.4981 1.86615 46.4981 -1484.31 GPRESSURE: 2597 -1481.03 -23.8468 7.06402 -21.5902 -1446.85 44.8495 3.7492 44.9944 -1490.86 ENERGY: 2597 3174.9378 4096.9794 5668.5575 13.0968 -110162.5063 6428.0861 0.0000 0.0000 0.0000 -90780.8488 0.0000 -90780.8488 -90780.8488 0.0000 -1466.2964 -1472.9126 389376.0663 -1466.2964 -1472.9126 PRESSURE: 2598 -1464.89 -31.6988 5.62924 -31.6988 -1422.56 53.1883 5.62924 53.1883 -1482.2 GPRESSURE: 2598 -1473.37 -26.4932 8.8674 -22.7011 -1437.38 49.6705 5.66189 49.544 -1491.27 ENERGY: 2598 3176.0861 4095.4368 5668.5358 13.0341 -110162.2262 6432.9209 0.0000 0.0000 0.0000 -90776.2124 0.0000 -90776.2124 -90776.2124 0.0000 -1456.5495 -1467.3382 389376.0663 -1456.5495 -1467.3382 LINE MINIMIZER BRACKET: DX 0.000412948 0.000825895 DU -1.31788 4.6364 DUDX -6155.37 -282.94 11612.6 PRESSURE: 2599 -1473.83 -29.0009 2.25204 -29.0009 -1437.15 47.1756 2.25204 47.1756 -1483.59 GPRESSURE: 2599 -1480.29 -24.0868 7.24499 -21.6744 -1445.95 45.3455 3.94098 45.4608 -1490.84 ENERGY: 2599 3174.7414 4096.7538 5668.5522 13.0893 -110162.4585 6428.5032 0.0000 0.0000 0.0000 -90780.8186 0.0000 -90780.8186 -90780.8186 0.0000 -1464.8586 -1472.3596 389376.0663 -1464.8586 -1472.3596 LINE MINIMIZER BRACKET: DX 0.000412948 8.25895e-05 DU -1.31788 0.030216 DUDX -6155.37 -282.94 896.334 PRESSURE: 2600 -1474.98 -28.777 1.95022 -28.777 -1438.79 46.6409 1.95022 46.6409 -1484.12 GPRESSURE: 2600 -1480.85 -23.8843 7.10337 -21.5921 -1446.67 44.9528 3.79203 45.0917 -1490.84 TIMING: 2600 CPU: 428.814, 0.162125/step Wall: 428.814, 0.162125/step, 0.0630487 hours remaining, 2581.476562 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: 2600 3174.8891 4096.9289 5668.5563 13.0951 -110162.4871 6428.1758 0.0000 0.0000 0.0000 -90780.8419 0.0000 -90780.8419 -90780.8419 0.0000 -1465.9657 -1472.7836 389376.0663 -1465.9657 -1472.7836 LINE MINIMIZER BRACKET: DX 0.000412948 1.80086e-05 DU -1.31788 0.00690305 DUDX -6155.37 -282.94 -25.9485 PRESSURE: 2601 -1475.33 -28.7341 1.86615 -28.7341 -1439.25 46.4981 1.86615 46.4981 -1484.31 GPRESSURE: 2601 -1481.03 -23.8468 7.06402 -21.5902 -1446.85 44.8495 3.74919 44.9944 -1490.86 ENERGY: 2601 3174.9378 4096.9794 5668.5575 13.0968 -110162.5063 6428.0861 0.0000 0.0000 0.0000 -90780.8488 0.0000 -90780.8488 -90780.8488 0.0000 -1466.2964 -1472.9125 389376.0663 -1466.2964 -1472.9125 LINE MINIMIZER REDUCING GRADIENT FROM 11928.8 TO 11.9288 PRESSURE: 2602 -1475.69 -29.2719 3.91535 -29.2719 -1440.01 45.4419 3.91535 45.4419 -1486.48 GPRESSURE: 2602 -1477.07 -24.8066 8.67314 -21.8284 -1445.16 43.2312 5.11193 44.0283 -1488.59 ENERGY: 2602 3176.0972 4097.4641 5668.4801 13.0979 -110169.7893 6429.9491 0.0000 0.0000 0.0000 -90784.7010 0.0000 -90784.7010 -90784.7010 0.0000 -1467.3913 -1470.2734 389376.0663 -1467.3913 -1470.2734 PRESSURE: 2603 -1478.45 -29.9348 5.83794 -29.9348 -1443.16 44.367 5.83794 44.367 -1490.99 GPRESSURE: 2603 -1472.93 -25.8409 10.2009 -22.1313 -1443.3 41.5604 6.39731 43.0244 -1486.2 ENERGY: 2603 3178.8721 4098.3865 5668.4201 13.1054 -110177.0179 6432.1577 0.0000 0.0000 0.0000 -90786.0761 0.0000 -90786.0761 -90786.0761 0.0000 -1470.8667 -1467.4778 389376.0663 -1470.8667 -1467.4778 PRESSURE: 2604 -1491.83 -31.4387 9.95342 -31.4387 -1456.76 42.2577 9.95342 42.2577 -1507.42 GPRESSURE: 2604 -1464.7 -27.8785 13.6641 -22.7797 -1439.21 38.1939 9.38574 41.0186 -1481.45 ENERGY: 2604 3189.2997 4101.5440 5668.3522 13.1394 -110191.7085 6437.6517 0.0000 0.0000 0.0000 -90781.7215 0.0000 -90781.7215 -90781.7215 0.0000 -1485.3325 -1461.7855 389376.0663 -1485.3325 -1461.7855 LINE MINIMIZER BRACKET: DX 0.000414167 0.000828334 DU -1.37509 4.3546 DUDX -6256.55 -546.13 11034.6 PRESSURE: 2605 -1479.38 -30.0965 6.25098 -30.0965 -1444.11 44.1466 6.25098 44.1466 -1492.26 GPRESSURE: 2605 -1472.16 -26.0669 10.5401 -22.2164 -1442.94 41.2179 6.68652 42.8167 -1485.8 ENERGY: 2605 3179.6215 4098.6235 5668.4102 13.1077 -110178.5254 6432.6418 0.0000 0.0000 0.0000 -90786.1208 0.0000 -90786.1208 -90786.1208 0.0000 -1471.9148 -1466.9665 389376.0663 -1471.9148 -1466.9665 LINE MINIMIZER BRACKET: DX 8.28334e-05 0.0007455 DU -0.0447693 4.39937 DUDX -546.13 602.012 11034.6 PRESSURE: 2606 -1479.11 -30.0491 6.1412 -30.0491 -1443.84 44.1943 6.1412 44.1943 -1491.92 GPRESSURE: 2606 -1472.35 -26.0038 10.4499 -22.1879 -1443.03 41.2979 6.60723 42.8618 -1485.91 ENERGY: 2606 3179.4177 4098.5594 5668.4127 13.1070 -110178.1218 6432.5128 0.0000 0.0000 0.0000 -90786.1121 0.0000 -90786.1121 -90786.1121 0.0000 -1471.6228 -1467.0952 389376.0663 -1471.6228 -1467.0952 LINE MINIMIZER BRACKET: DX 2.18237e-05 0.0007455 DU -0.00875619 4.39937 DUDX 299.439 602.012 11034.6 PRESSURE: 2607 -1479.38 -30.0965 6.25098 -30.0965 -1444.11 44.1466 6.25098 44.1466 -1492.26 GPRESSURE: 2607 -1472.16 -26.0669 10.5401 -22.2164 -1442.94 41.2179 6.68652 42.8167 -1485.8 ENERGY: 2607 3179.6215 4098.6235 5668.4102 13.1077 -110178.5254 6432.6418 0.0000 0.0000 0.0000 -90786.1208 0.0000 -90786.1208 -90786.1208 0.0000 -1471.9148 -1466.9665 389376.0663 -1471.9148 -1466.9665 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 13568.8 TO 13.5688 PRESSURE: 2608 -1521.8 -19.3568 -11.7829 -19.3568 -1522.94 20.3331 -11.7829 20.3331 -1478.83 GPRESSURE: 2608 -1530.69 -7.86798 3.51321 -14.4209 -1495.65 30.9512 -4.64244 28.2264 -1489.65 ENERGY: 2608 3274.2413 4128.8475 5667.9514 13.4749 -110211.2637 6429.4561 0.0000 0.0000 0.0000 -90697.2926 0.0000 -90697.2926 -90697.2926 0.0000 -1507.8568 -1505.3290 389376.0663 -1507.8568 -1505.3290 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 88.8283 DUDX -13568.8 -13568.8 56944.6 PRESSURE: 2609 -1484.14 -28.0854 2.67783 -28.0854 -1456.2 39.8097 2.67783 39.8097 -1487.49 GPRESSURE: 2609 -1481.48 -22.5843 9.03007 -20.7332 -1451.44 39.5317 4.33863 40.3216 -1485.41 ENERGY: 2609 3180.5711 4099.7363 5668.2778 13.1407 -110184.8414 6431.6474 0.0000 0.0000 0.0000 -90791.4682 0.0000 -90791.4682 -90791.4682 0.0000 -1475.9422 -1472.7760 389376.0663 -1475.9422 -1472.7760 LINE MINIMIZER BRACKET: DX 0.000788218 0.00330778 DU -5.34733 94.1756 DUDX -13568.8 -8.69696 56944.6 LINE MINIMIZER REDUCING GRADIENT FROM 14369.5 TO 14.3695 PRESSURE: 2610 -1485.19 -25.6987 0.922788 -25.6987 -1458.21 39.5208 0.922788 39.5208 -1490.09 GPRESSURE: 2610 -1484.6 -21.4962 7.45972 -20.2821 -1453.55 39.7465 2.11976 40.2197 -1489.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2610 3180.0714 4101.5104 5668.1770 13.1976 -110191.4251 6430.7548 0.0000 0.0000 0.0000 -90797.7139 0.0000 -90797.7139 -90797.7139 0.0000 -1477.8328 -1475.8178 389376.0663 -1477.8328 -1475.8178 PRESSURE: 2611 -1486.74 -23.3014 -0.765986 -23.3014 -1460.65 39.2377 -0.765986 39.2377 -1493.06 GPRESSURE: 2611 -1487.79 -20.3821 5.95584 -19.8192 -1455.68 39.9649 -0.0380253 40.1227 -1493.22 ENERGY: 2611 3180.7640 4103.8678 5668.0875 13.2705 -110198.0215 6429.9902 0.0000 0.0000 0.0000 -90802.0415 0.0000 -90802.0415 -90802.0415 0.0000 -1480.1496 -1478.8947 389376.0663 -1480.1496 -1478.8947 PRESSURE: 2612 -1491.2 -18.6591 -4.10976 -18.6591 -1466.59 38.5698 -4.10976 38.5698 -1500.07 GPRESSURE: 2612 -1494.25 -18.2854 2.97149 -19.0291 -1459.79 40.2838 -4.33411 39.8215 -1501.1 ENERGY: 2612 3185.7279 4110.3284 5667.9421 13.4639 -110211.1416 6428.8419 0.0000 0.0000 0.0000 -90804.8374 0.0000 -90804.8374 -90804.8374 0.0000 -1485.9543 -1485.0438 389376.0663 -1485.9543 -1485.0438 PRESSURE: 2613 -1506.13 -9.71477 -10.5062 -9.71477 -1483.52 37.3102 -10.5062 37.3102 -1518.34 GPRESSURE: 2613 -1508.07 -14.3272 -2.75178 -17.7284 -1468.19 40.9585 -12.7033 39.2767 -1516.95 ENERGY: 2613 3209.9880 4130.2002 5667.7864 14.0408 -110237.4915 6428.0501 0.0000 0.0000 0.0000 -90787.4261 0.0000 -90787.4261 -90787.4261 0.0000 -1502.6617 -1497.7369 389376.0663 -1502.6617 -1497.7369 LINE MINIMIZER BRACKET: DX 0.00100215 0.00200429 DU -2.79592 17.4113 DUDX -6683.97 991.232 16314.8 PRESSURE: 2614 -1490.49 -19.2587 -3.67582 -19.2587 -1465.71 38.6447 -3.67582 38.6447 -1499.09 GPRESSURE: 2614 -1493.37 -18.5534 3.3593 -19.1243 -1459.24 40.2299 -3.77523 39.849 -1500.08 ENERGY: 2614 3184.8054 4109.3493 5667.9586 13.4350 -110209.4211 6428.9636 0.0000 0.0000 0.0000 -90804.9093 0.0000 -90804.9093 -90804.9093 0.0000 -1485.0981 -1484.2317 389376.0663 -1485.0981 -1484.2317 LINE MINIMIZER BRACKET: DX 0.000870791 0.000131356 DU -2.86777 0.0718433 DUDX -6683.97 -14.2236 991.232 LINE MINIMIZER REDUCING GRADIENT FROM 30759.5 TO 30.7595 PRESSURE: 2615 -1501.2 -23.5408 3.62655 -23.5408 -1464.45 40.3082 3.62655 40.3082 -1490.59 GPRESSURE: 2615 -1499.11 -19.1716 10.2708 -20.9967 -1463.42 43.4237 4.42819 43.5318 -1494.51 ENERGY: 2615 3178.3348 4114.4901 5667.8958 13.4568 -110223.0366 6427.6031 0.0000 0.0000 0.0000 -90821.2560 0.0000 -90821.2560 -90821.2560 0.0000 -1485.4157 -1485.6805 389376.0663 -1485.4157 -1485.6805 PRESSURE: 2616 -1515.95 -28.1483 10.8973 -28.1483 -1467.08 42.0659 10.8973 42.0659 -1485.3 GPRESSURE: 2616 -1505.26 -20.0876 17.0779 -23.1852 -1468 46.5763 12.5341 47.176 -1489.07 ENERGY: 2616 3184.5056 4123.7977 5667.8906 13.5033 -110236.6753 6427.3487 0.0000 0.0000 0.0000 -90819.6294 0.0000 -90819.6294 -90819.6294 0.0000 -1489.4414 -1487.4431 389376.0663 -1489.4414 -1487.4431 LINE MINIMIZER BRACKET: DX 0.00082469 0.00082469 DU -16.3467 1.62664 DUDX -30759.5 -8962.52 12852.2 PRESSURE: 2617 -1506.75 -25.3799 6.6199 -25.3799 -1465.02 41.0064 6.6199 41.0064 -1488.01 GPRESSURE: 2617 -1501.58 -19.5002 13.084 -21.8453 -1465.21 44.7104 7.77215 45.0199 -1492.23 ENERGY: 2617 3179.3359 4117.7979 5667.8867 13.4729 -110228.5975 6427.3659 0.0000 0.0000 0.0000 -90822.7381 0.0000 -90822.7381 -90822.7381 0.0000 -1486.5912 -1486.3389 389376.0663 -1486.5912 -1486.3389 LINE MINIMIZER BRACKET: DX 0.000337967 0.000486723 DU -1.48214 3.10878 DUDX -8962.52 -25.1266 12852.2 LINE MINIMIZER REDUCING GRADIENT FROM 30395.9 TO 30.3959 PRESSURE: 2618 -1498.25 -19.9118 3.45765 -19.9118 -1456.89 38.4796 3.45765 38.4796 -1486.12 GPRESSURE: 2618 -1496.24 -15.4337 10.5057 -17.5343 -1465.2 42.0098 5.54082 42.5795 -1492.87 ENERGY: 2618 3175.6363 4117.1250 5667.8627 13.3695 -110233.9227 6427.3627 0.0000 0.0000 0.0000 -90832.5665 0.0000 -90832.5665 -90832.5665 0.0000 -1480.4192 -1484.7693 389376.0663 -1480.4192 -1484.7693 PRESSURE: 2619 -1491.25 -14.5962 0.29257 -14.5962 -1449.88 35.8703 0.29257 35.8703 -1485.17 GPRESSURE: 2619 -1491.39 -11.4992 7.91076 -13.3568 -1465.3 39.2118 3.29155 40.0486 -1493.59 ENERGY: 2619 3175.9495 4117.6467 5667.8513 13.2728 -110239.3069 6427.6732 0.0000 0.0000 0.0000 -90836.9134 0.0000 -90836.9134 -90836.9134 0.0000 -1475.4340 -1483.4275 389376.0663 -1475.4340 -1483.4275 PRESSURE: 2620 -1481.3 -4.23609 -6.0116 -4.23609 -1439.46 30.4269 -6.0116 30.4269 -1485.73 GPRESSURE: 2620 -1482.67 -3.83699 2.69504 -5.23486 -1466.08 33.3485 -1.23034 34.7138 -1494.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2620 3188.6324 4122.2401 5667.8663 13.0998 -110250.0481 6429.2269 0.0000 0.0000 0.0000 -90828.9826 0.0000 -90828.9826 -90828.9826 0.0000 -1468.8310 -1481.2305 389376.0663 -1468.8310 -1481.2305 LINE MINIMIZER BRACKET: DX 0.000414392 0.000828784 DU -4.34686 7.93077 DUDX -17035.8 -3690.86 22958.4 PRESSURE: 2621 -1489.51 -13.1188 -0.590193 -13.1188 -1448.12 35.1344 -0.590193 35.1344 -1485.08 GPRESSURE: 2621 -1490.06 -10.4024 7.18165 -12.1937 -1465.35 38.42 2.66207 39.3311 -1493.81 ENERGY: 2621 3176.7512 4118.0033 5667.8504 13.2471 -110240.7952 6427.8152 0.0000 0.0000 0.0000 -90837.1280 0.0000 -90837.1280 -90837.1280 0.0000 -1474.2373 -1483.0742 389376.0663 -1474.2373 -1483.0742 LINE MINIMIZER BRACKET: DX 0.000115344 0.00071344 DU -0.214638 8.1454 DUDX -3690.86 21.2373 22958.4 LINE MINIMIZER REDUCING GRADIENT FROM 25130.6 TO 25.1306 PRESSURE: 2622 -1493.63 -14.4215 -0.466214 -14.4215 -1452.94 37.0185 -0.466214 37.0185 -1485.95 GPRESSURE: 2622 -1496.96 -11.964 6.5857 -13.6179 -1470.42 40.9285 2.95137 41.3808 -1497.13 ENERGY: 2622 3175.4477 4115.8771 5667.7918 13.1275 -110246.0988 6427.9740 0.0000 0.0000 0.0000 -90845.8809 0.0000 -90845.8809 -90845.8809 0.0000 -1477.5040 -1488.1713 389376.0663 -1477.5040 -1488.1713 PRESSURE: 2623 -1498.59 -15.7618 -0.285081 -15.7618 -1458.47 38.8711 -0.285081 38.8711 -1487.54 GPRESSURE: 2623 -1503.92 -13.5568 6.04065 -15.0753 -1475.38 43.3986 3.29132 43.3984 -1500.42 ENERGY: 2623 3176.6676 4114.4401 5667.7465 13.0282 -110251.3340 6428.3717 0.0000 0.0000 0.0000 -90851.0800 0.0000 -90851.0800 -90851.0800 0.0000 -1481.5294 -1493.2387 389376.0663 -1481.5294 -1493.2387 PRESSURE: 2624 -1511.27 -18.5722 0.0931881 -18.5722 -1472.03 42.6265 0.0931881 42.6265 -1492.99 GPRESSURE: 2624 -1518.21 -16.8484 4.94393 -18.1117 -1485.34 48.3661 3.97183 47.4579 -1507 ENERGY: 2624 3186.6697 4113.6396 5667.6962 12.8902 -110261.8376 6429.8787 0.0000 0.0000 0.0000 -90851.0632 0.0000 -90851.0632 -90851.0632 0.0000 -1492.0969 -1503.5196 389376.0663 -1492.0969 -1503.5196 LINE MINIMIZER BRACKET: DX 0.000415463 0.000830927 DU -5.19917 0.016854 DUDX -16746.7 -8367.01 8380.95 PRESSURE: 2625 -1504.43 -17.1597 -0.104739 -17.1597 -1464.79 40.7597 -0.104739 40.7597 -1489.9 GPRESSURE: 2625 -1510.95 -15.2012 5.48696 -16.5876 -1480.32 45.8935 3.62303 45.4439 -1503.72 ENERGY: 2625 3180.3968 4113.6948 5667.7147 12.9492 -110256.5575 6429.0051 0.0000 0.0000 0.0000 -90852.7969 0.0000 -90852.7969 -90852.7969 0.0000 -1486.3706 -1498.3316 389376.0663 -1486.3706 -1498.3316 LINE MINIMIZER BRACKET: DX 0.000414459 0.000416468 DU -1.71688 1.73373 DUDX -8367.01 -11.7275 8380.95 LINE MINIMIZER REDUCING GRADIENT FROM 25656.4 TO 25.6564 PRESSURE: 2626 -1495.62 -12.5664 1.92619 -12.5664 -1465.21 40.6748 1.92619 40.6748 -1485.33 GPRESSURE: 2626 -1499.58 -13.0606 6.33068 -14.7837 -1478.16 44.3855 4.66768 43.178 -1495.83 ENERGY: 2626 3179.7791 4110.3847 5667.6572 12.8976 -110260.3819 6429.2705 0.0000 0.0000 0.0000 -90860.3927 0.0000 -90860.3927 -90860.3927 0.0000 -1482.0535 -1491.1926 389376.0663 -1482.0535 -1491.1926 PRESSURE: 2627 -1487.71 -8.01374 3.91722 -8.01374 -1466.58 40.5161 3.91722 40.5161 -1481.63 GPRESSURE: 2627 -1488.39 -10.9518 7.12532 -13.013 -1476.24 42.8006 5.66728 40.8341 -1488.14 ENERGY: 2627 3182.1890 4107.7311 5667.6119 12.8655 -110264.2345 6429.7407 0.0000 0.0000 0.0000 -90864.0963 0.0000 -90864.0963 -90864.0963 0.0000 -1478.6384 -1484.2574 389376.0663 -1478.6384 -1484.2574 PRESSURE: 2628 -1474.68 0.807821 8.17633 0.807821 -1471.93 40.0167 8.17633 40.0167 -1476.5 GPRESSURE: 2628 -1466.63 -7.01415 8.96729 -9.7547 -1472.9 39.4409 7.91063 35.9564 -1473.05 ENERGY: 2628 3196.0904 4104.3918 5667.5572 12.8593 -110271.8740 6431.2926 0.0000 0.0000 0.0000 -90859.6827 0.0000 -90859.6827 -90859.6827 0.0000 -1474.3670 -1470.8603 389376.0663 -1474.3670 -1470.8603 LINE MINIMIZER BRACKET: DX 0.000372767 0.000745535 DU -3.70362 4.41358 DUDX -15128.7 -4605.5 16431.1 PRESSURE: 2629 -1484.57 -6.05642 4.85078 -6.05642 -1467.43 40.4194 4.85078 40.4194 -1480.27 GPRESSURE: 2629 -1483.59 -10.065 7.53184 -12.2732 -1475.43 42.0778 6.16317 39.7795 -1484.83 ENERGY: 2629 3184.1955 4106.7764 5667.5959 12.8575 -110265.9270 6430.0107 0.0000 0.0000 0.0000 -90864.4911 0.0000 -90864.4911 -90864.4911 0.0000 -1477.4258 -1481.2865 389376.0663 -1477.4258 -1481.2865 LINE MINIMIZER BRACKET: DX 0.000163107 0.000582428 DU -0.394773 4.80835 DUDX -4605.5 -2.08851 16431.1 LINE MINIMIZER REDUCING GRADIENT FROM 19956.9 TO 19.9569 PRESSURE: 2630 -1491.91 -6.79206 3.80557 -6.79206 -1463.89 41.8082 3.80557 41.8082 -1481.97 GPRESSURE: 2630 -1488.86 -10.9304 6.80193 -13.8938 -1471.36 42.3416 4.83221 38.9292 -1482.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2630 3183.0001 4103.4719 5667.4951 12.8893 -110268.5176 6430.6849 0.0000 0.0000 0.0000 -90870.9764 0.0000 -90870.9764 -90870.9764 0.0000 -1479.2544 -1480.8297 389376.0663 -1479.2544 -1480.8297 PRESSURE: 2631 -1499.93 -7.49883 2.73935 -7.49883 -1460.98 43.1705 2.73935 43.1705 -1484.19 GPRESSURE: 2631 -1494.26 -11.773 6.0484 -15.4949 -1467.32 42.5751 3.47327 38.0441 -1479.7 ENERGY: 2631 3183.8218 4100.6634 5667.4050 12.9297 -110271.0818 6431.4969 0.0000 0.0000 0.0000 -90874.7649 0.0000 -90874.7649 -90874.7649 0.0000 -1481.6999 -1480.4279 389376.0663 -1481.6999 -1480.4279 PRESSURE: 2632 -1518.05 -8.91082 0.772675 -8.91082 -1457.17 45.9071 0.772675 45.9071 -1490.24 GPRESSURE: 2632 -1505.43 -13.4963 4.68449 -18.7295 -1459.46 43.0366 0.915565 36.2673 -1474.63 ENERGY: 2632 3191.5182 4096.5354 5667.2570 13.0363 -110276.1776 6433.5331 0.0000 0.0000 0.0000 -90874.2975 0.0000 -90874.2975 -90874.2975 0.0000 -1488.4879 -1479.8423 389376.0663 -1488.4879 -1479.8423 LINE MINIMIZER BRACKET: DX 0.000391495 0.000782989 DU -3.78859 0.46749 DUDX -13125.2 -6292.99 7373.54 PRESSURE: 2633 -1507.8 -8.15367 1.81194 -8.15367 -1458.89 44.4467 1.81194 44.4467 -1486.66 GPRESSURE: 2633 -1499.24 -12.5635 5.39904 -16.9761 -1463.68 42.8145 2.27584 37.2642 -1477.35 ENERGY: 2633 3186.3352 4098.5319 5667.3321 12.9742 -110273.3764 6432.3587 0.0000 0.0000 0.0000 -90875.8444 0.0000 -90875.8444 -90875.8444 0.0000 -1484.4482 -1480.0880 389376.0663 -1484.4482 -1480.0880 LINE MINIMIZER BRACKET: DX 0.00035757 0.00042542 DU -1.07941 1.5469 DUDX -6292.99 -52.3379 7373.54 PRESSURE: 2634 -1508.79 -8.22311 1.70807 -8.22311 -1458.67 44.5888 1.70807 44.5888 -1486.98 GPRESSURE: 2634 -1499.85 -12.6506 5.32759 -17.1438 -1463.24 42.8328 2.13998 37.1601 -1477.07 ENERGY: 2634 3186.7462 4098.3059 5667.3240 12.9799 -110273.6538 6432.4689 0.0000 0.0000 0.0000 -90875.8288 0.0000 -90875.8288 -90875.8288 0.0000 -1484.8153 -1480.0558 389376.0663 -1484.8153 -1480.0558 LINE MINIMIZER BRACKET: DX 0.00035757 4.2542e-05 DU -1.07941 0.0155346 DUDX -6292.99 -52.3379 690.172 PRESSURE: 2635 -1507.9 -8.16209 1.80154 -8.16209 -1458.87 44.4638 1.80154 44.4638 -1486.69 GPRESSURE: 2635 -1499.3 -12.5738 5.392 -16.9946 -1463.64 42.8196 2.26209 37.2565 -1477.32 ENERGY: 2635 3186.3752 4098.5090 5667.3313 12.9747 -110273.4060 6432.3697 0.0000 0.0000 0.0000 -90875.8461 0.0000 -90875.8461 -90875.8461 0.0000 -1484.4864 -1480.0865 389376.0663 -1484.4864 -1480.0865 LINE MINIMIZER BRACKET: DX 4.2542e-06 3.82878e-05 DU -0.00170529 0.0172399 DUDX -52.3379 21.9061 690.172 PRESSURE: 2636 -1507.89 -8.16131 1.80261 -8.16131 -1458.87 44.4624 1.80261 44.4624 -1486.69 GPRESSURE: 2636 -1499.29 -12.5728 5.39273 -16.9929 -1463.64 42.8193 2.26349 37.2575 -1477.33 ENERGY: 2636 3186.3712 4098.5113 5667.3314 12.9747 -110273.4032 6432.3686 0.0000 0.0000 0.0000 -90875.8460 0.0000 -90875.8460 -90875.8460 0.0000 -1484.4827 -1480.0869 389376.0663 -1484.4827 -1480.0869 LINE MINIMIZER BRACKET: DX 4.2542e-07 3.82878e-05 DU -1.89881e-05 0.0172399 DUDX 14.4807 21.9061 690.172 PRESSURE: 2637 -1507.9 -8.16209 1.80154 -8.16209 -1458.87 44.4638 1.80154 44.4638 -1486.69 GPRESSURE: 2637 -1499.3 -12.5738 5.39201 -16.9946 -1463.64 42.8196 2.2621 37.2565 -1477.32 ENERGY: 2637 3186.3752 4098.5090 5667.3313 12.9747 -110273.4060 6432.3697 0.0000 0.0000 0.0000 -90875.8461 0.0000 -90875.8461 -90875.8461 0.0000 -1484.4864 -1480.0865 389376.0663 -1484.4864 -1480.0865 LINE MINIMIZER REDUCING GRADIENT FROM 19833 TO 19.833 PRESSURE: 2638 -1501.25 -9.4002 1.90417 -9.4002 -1460.46 44.1273 1.90417 44.1273 -1488.01 GPRESSURE: 2638 -1493.59 -11.1625 5.80473 -15.0096 -1464.25 43.3586 2.52658 37.4822 -1480.01 ENERGY: 2638 3185.0357 4096.0097 5667.1555 13.0042 -110275.7401 6432.7500 0.0000 0.0000 0.0000 -90881.7850 0.0000 -90881.7850 -90881.7850 0.0000 -1483.2400 -1479.2831 389376.0663 -1483.2400 -1479.2831 PRESSURE: 2639 -1495.18 -10.665 2.04627 -10.665 -1462.68 43.749 2.04627 43.749 -1489.89 GPRESSURE: 2639 -1487.96 -9.77433 6.25047 -13.0494 -1464.97 43.8507 2.82789 37.659 -1482.78 ENERGY: 2639 3185.4025 4093.9528 5666.9891 13.0383 -110278.0795 6433.2502 0.0000 0.0000 0.0000 -90885.4465 0.0000 -90885.4465 -90885.4465 0.0000 -1482.5812 -1478.5691 389376.0663 -1482.5812 -1478.5691 PRESSURE: 2640 -1484.95 -13.3384 2.37627 -13.3384 -1468.95 43.033 2.37627 43.033 -1495.09 GPRESSURE: 2640 -1477.11 -7.14045 7.19107 -9.26406 -1466.69 44.855 3.47747 38.0364 -1488.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2640 3191.2551 4091.1693 5666.6847 13.1206 -110282.7446 6434.6097 0.0000 0.0000 0.0000 -90885.9053 0.0000 -90885.9053 -90885.9053 0.0000 -1482.9980 -1477.3737 389376.0663 -1482.9980 -1477.3737 PRESSURE: 2641 -1471.72 -18.873 3.31073 -18.873 -1488.75 41.4453 3.31073 41.4453 -1511.4 GPRESSURE: 2641 -1456.63 -2.06886 9.33055 -1.8673 -1471.1 46.6286 5.07402 38.5492 -1499.57 ENERGY: 2641 3223.4424 4090.9426 5666.1906 13.3413 -110291.8710 6438.7601 0.0000 0.0000 0.0000 -90859.1940 0.0000 -90859.1940 -90859.1940 0.0000 -1490.6236 -1475.7651 389376.0663 -1490.6236 -1475.7651 LINE MINIMIZER BRACKET: DX 0.000713182 0.00142636 DU -0.458721 26.7112 DUDX -6985.93 5868.17 31606.6 PRESSURE: 2642 -1489.25 -12.1272 2.19067 -12.1272 -1465.8 43.3673 2.19067 43.3673 -1492.48 GPRESSURE: 2642 -1481.93 -8.32321 6.7311 -10.965 -1465.85 44.4172 3.1486 37.8832 -1485.8 ENERGY: 2642 3187.7730 4092.2038 5666.8172 13.0812 -110280.6304 6433.9379 0.0000 0.0000 0.0000 -90886.8174 0.0000 -90886.8174 -90886.8174 0.0000 -1482.5098 -1477.8605 389376.0663 -1482.5098 -1477.8605 LINE MINIMIZER BRACKET: DX 0.000391816 0.000321367 DU -1.37086 0.912134 DUDX -6985.93 74.958 5868.17 PRESSURE: 2643 -1489.81 -11.9771 2.17649 -11.9771 -1465.47 43.4066 2.17649 43.4066 -1492.2 GPRESSURE: 2643 -1482.53 -8.46448 6.68271 -11.1702 -1465.77 44.3621 3.11661 37.8615 -1485.5 ENERGY: 2643 3187.4432 4092.3546 5666.8338 13.0766 -110280.3836 6433.8627 0.0000 0.0000 0.0000 -90886.8127 0.0000 -90886.8127 -90886.8127 0.0000 -1482.4935 -1477.9354 389376.0663 -1482.4935 -1477.9354 LINE MINIMIZER BRACKET: DX 3.91816e-05 0.000321367 DU -0.00469705 0.912134 DUDX -631.279 74.958 5868.17 PRESSURE: 2644 -1489.37 -12.099 2.18716 -12.099 -1465.75 43.3718 2.18716 43.3718 -1492.42 GPRESSURE: 2644 -1482.06 -8.35109 6.72145 -11.005 -1465.85 44.4038 3.14151 37.876 -1485.74 ENERGY: 2644 3187.7079 4092.2324 5666.8204 13.0803 -110280.5906 6433.9233 0.0000 0.0000 0.0000 -90886.8263 0.0000 -90886.8263 -90886.8263 0.0000 -1482.5137 -1477.8825 389376.0663 -1482.5137 -1477.8825 LINE MINIMIZER BRACKET: DX 3.16446e-05 7.537e-06 DU -0.0135998 0.00890274 DUDX -631.279 -60.9036 74.958 PRESSURE: 2645 -1489.35 -12.0991 2.18797 -12.0991 -1465.76 43.3722 2.18797 43.3722 -1492.43 GPRESSURE: 2645 -1482.04 -8.34555 6.72259 -10.9983 -1465.85 44.4058 3.14271 37.8775 -1485.75 ENERGY: 2645 3187.7144 4092.2295 5666.8200 13.0804 -110280.5943 6433.9248 0.0000 0.0000 0.0000 -90886.8252 0.0000 -90886.8252 -90886.8252 0.0000 -1482.5130 -1477.8800 389376.0663 -1482.5130 -1477.8800 LINE MINIMIZER BRACKET: DX 3.16446e-05 7.537e-07 DU -0.0135998 0.0011216 DUDX -631.279 -60.9036 -47.3193 PRESSURE: 2646 -1489.37 -12.099 2.18716 -12.099 -1465.75 43.3718 2.18716 43.3718 -1492.42 GPRESSURE: 2646 -1482.06 -8.35109 6.72145 -11.005 -1465.85 44.4038 3.14151 37.876 -1485.74 ENERGY: 2646 3187.7079 4092.2324 5666.8204 13.0803 -110280.5906 6433.9233 0.0000 0.0000 0.0000 -90886.8263 0.0000 -90886.8263 -90886.8263 0.0000 -1482.5137 -1477.8825 389376.0663 -1482.5137 -1477.8825 LINE MINIMIZER REDUCING GRADIENT FROM 17718.2 TO 17.7182 PRESSURE: 2647 -1502.69 -12.4702 2.73216 -12.4702 -1476.58 45.0892 2.73216 45.0892 -1493.19 GPRESSURE: 2647 -1494.1 -9.27635 6.30642 -10.2785 -1472.46 46.4681 3.06215 41.1758 -1483.4 ENERGY: 2647 3187.8827 4091.0947 5666.5857 13.0781 -110289.2600 6435.3559 0.0000 0.0000 0.0000 -90895.2630 0.0000 -90895.2630 -90895.2630 0.0000 -1490.8231 -1483.3203 389376.0663 -1490.8231 -1483.3203 PRESSURE: 2648 -1518.17 -12.9815 3.29107 -12.9815 -1489.67 46.6167 3.29107 46.6167 -1495.59 GPRESSURE: 2648 -1506.51 -10.2872 5.91532 -9.63788 -1479.42 48.3351 3.01101 44.2762 -1481.06 ENERGY: 2648 3193.9537 4091.9024 5666.3938 13.1211 -110297.8449 6437.2019 0.0000 0.0000 0.0000 -90895.2721 0.0000 -90895.2721 -90895.2721 0.0000 -1501.1444 -1488.9957 389376.0663 -1501.1444 -1488.9957 PRESSURE: 2649 -1555.95 -14.5009 4.44825 -14.5009 -1522.7 49.3018 4.44825 49.3018 -1505.34 GPRESSURE: 2649 -1532.77 -12.6298 5.16376 -8.70517 -1494.49 51.6826 2.96185 50.0793 -1476.48 ENERGY: 2649 3223.8183 4099.2663 5666.1376 13.3447 -110314.9317 6442.1274 0.0000 0.0000 0.0000 -90870.2373 0.0000 -90870.2373 -90870.2373 0.0000 -1527.9977 -1501.2472 389376.0663 -1527.9977 -1501.2472 LINE MINIMIZER BRACKET: DX 0.000708705 0.00141741 DU -0.00907024 25.0347 DUDX -5912.49 5871.07 29379.1 PRESSURE: 2650 -1510.12 -12.718 3.00736 -12.718 -1482.8 45.8445 3.00736 45.8445 -1494.19 GPRESSURE: 2650 -1500.21 -9.78317 6.10662 -9.95511 -1475.84 47.3917 3.03088 42.7181 -1482.23 TIMING: 2650 CPU: 437.095, 0.165602/step Wall: 437.095, 0.165602/step, 0.0621009 hours remaining, 2581.199219 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: 2650 3190.1873 4091.2576 5666.4842 13.0940 -110293.5301 6436.2293 0.0000 0.0000 0.0000 -90896.2778 0.0000 -90896.2778 -90896.2778 0.0000 -1495.7014 -1486.0935 389376.0663 -1495.7014 -1486.0935 LINE MINIMIZER BRACKET: DX 0.000355123 0.000353582 DU -1.01478 1.00571 DUDX -5912.49 -5.30923 5871.07 LINE MINIMIZER REDUCING GRADIENT FROM 17303 TO 17.303 PRESSURE: 2651 -1514.09 -10.561 7.06279 -10.561 -1490.6 44.8306 7.06279 44.8306 -1500.27 GPRESSURE: 2651 -1498 -7.42516 9.17874 -7.06029 -1475.65 46.8348 5.97161 42.7511 -1483.38 ENERGY: 2651 3188.6253 4093.2281 5666.3786 13.0509 -110303.2677 6437.6749 0.0000 0.0000 0.0000 -90904.3099 0.0000 -90904.3099 -90904.3099 0.0000 -1501.6522 -1485.6749 389376.0663 -1501.6522 -1485.6749 PRESSURE: 2652 -1520.23 -8.54826 11.0034 -8.54826 -1500.33 43.7166 11.0034 43.7166 -1508.08 GPRESSURE: 2652 -1496.17 -5.19253 12.1535 -4.30103 -1475.61 46.188 8.81165 42.6953 -1484.6 ENERGY: 2652 3191.9612 4096.9096 5666.3118 13.0497 -110313.0229 6439.4936 0.0000 0.0000 0.0000 -90905.2970 0.0000 -90905.2970 -90905.2970 0.0000 -1509.5474 -1485.4636 389376.0663 -1509.5474 -1485.4636 PRESSURE: 2653 -1538.89 -5.0248 18.9468 -5.0248 -1525.67 41.2574 18.9468 41.2574 -1528.63 GPRESSURE: 2653 -1493.54 -1.18299 18.2056 0.741046 -1476.05 44.6795 14.6045 42.3847 -1487.05 ENERGY: 2653 3213.2883 4109.4809 5666.2926 13.1713 -110332.4799 6444.2474 0.0000 0.0000 0.0000 -90885.9995 0.0000 -90885.9995 -90885.9995 0.0000 -1531.0644 -1485.5461 389376.0663 -1531.0644 -1485.5461 LINE MINIMIZER BRACKET: DX 0.00066816 0.00133632 DU -0.987059 19.2975 DUDX -6726.72 3859.21 25067.7 PRESSURE: 2654 -1517.78 -9.26221 9.57641 -9.26221 -1496.57 44.1146 9.57641 44.1146 -1505.06 GPRESSURE: 2654 -1496.81 -5.98864 11.0738 -5.28538 -1475.59 46.4151 7.78079 42.7082 -1484.15 ENERGY: 2654 3190.1903 4095.3798 5666.3315 13.0453 -110309.4939 6438.7930 0.0000 0.0000 0.0000 -90905.7540 0.0000 -90905.7540 -90905.7540 0.0000 -1506.4685 -1485.5180 389376.0663 -1506.4685 -1485.5180 LINE MINIMIZER BRACKET: DX 0.000426562 0.000241598 DU -1.44405 0.456988 DUDX -6726.72 30.1901 3859.21 PRESSURE: 2655 -1517.4 -9.38704 9.33004 -9.38704 -1495.95 44.1874 9.33004 44.1874 -1504.58 GPRESSURE: 2655 -1496.95 -6.12725 10.8884 -5.45868 -1475.61 46.4576 7.60426 42.7145 -1484.11 ENERGY: 2655 3189.9441 4095.1331 5666.3355 13.0451 -110308.8972 6438.6744 0.0000 0.0000 0.0000 -90905.7651 0.0000 -90905.7651 -90905.7651 0.0000 -1505.9773 -1485.5555 389376.0663 -1505.9773 -1485.5555 LINE MINIMIZER BRACKET: DX 0.000383906 4.26562e-05 DU -1.45523 0.0111836 DUDX -6726.72 -645.646 30.1901 PRESSURE: 2656 -1517.54 -9.34693 9.42492 -9.34693 -1496.17 44.1628 9.42492 44.1628 -1504.75 GPRESSURE: 2656 -1496.91 -6.08249 10.9615 -5.4011 -1475.6 46.4434 7.6746 42.7142 -1484.12 ENERGY: 2656 3190.0294 4095.2200 5666.3340 13.0452 -110309.1088 6438.7164 0.0000 0.0000 0.0000 -90905.7638 0.0000 -90905.7638 -90905.7638 0.0000 -1506.1504 -1485.5417 389376.0663 -1506.1504 -1485.5417 LINE MINIMIZER BRACKET: DX 0.000383906 1.51686e-05 DU -1.45523 0.00131978 DUDX -6726.72 -645.646 -405.349 PRESSURE: 2657 -1517.4 -9.38704 9.33004 -9.38704 -1495.95 44.1874 9.33004 44.1874 -1504.58 GPRESSURE: 2657 -1496.95 -6.12726 10.8884 -5.45868 -1475.61 46.4576 7.60425 42.7145 -1484.11 ENERGY: 2657 3189.9441 4095.1331 5666.3355 13.0451 -110308.8972 6438.6744 0.0000 0.0000 0.0000 -90905.7651 0.0000 -90905.7651 -90905.7651 0.0000 -1505.9773 -1485.5555 389376.0663 -1505.9773 -1485.5555 LINE MINIMIZER REDUCING GRADIENT FROM 13671.7 TO 13.6717 PRESSURE: 2658 -1512.77 -13.0245 5.56664 -13.0245 -1486.71 41.9704 5.56664 41.9704 -1499.5 GPRESSURE: 2658 -1501.2 -10.2297 6.76806 -9.40913 -1474.29 45.3066 4.59079 40.8268 -1488.69 ENERGY: 2658 3186.3497 4097.7954 5666.1743 12.9670 -110315.7077 6439.9604 0.0000 0.0000 0.0000 -90912.4608 0.0000 -90912.4608 -90912.4608 0.0000 -1499.6595 -1488.0590 389376.0663 -1499.6595 -1488.0590 PRESSURE: 2659 -1509.89 -16.7969 1.85628 -16.7969 -1479.17 39.6804 1.85628 39.6804 -1495.81 GPRESSURE: 2659 -1505.9 -14.4819 2.72301 -13.4961 -1473.24 44.087 1.65752 38.8694 -1493.41 ENERGY: 2659 3186.9331 4102.0000 5666.0346 12.8989 -110322.6124 6441.5381 0.0000 0.0000 0.0000 -90913.2076 0.0000 -90913.2076 -90913.2076 0.0000 -1494.9558 -1490.8476 389376.0663 -1494.9558 -1490.8476 PRESSURE: 2660 -1508.59 -24.6909 -5.43317 -24.6909 -1469.24 35.0786 -5.43317 35.0786 -1492.51 GPRESSURE: 2660 -1515.84 -23.3581 -5.16619 -22.0351 -1472.05 41.6185 -3.99823 34.93 -1503.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2660 3200.6889 4114.9802 5665.8189 12.7929 -110336.4196 6445.5664 0.0000 0.0000 0.0000 -90896.5723 0.0000 -90896.5723 -90896.5723 0.0000 -1490.1124 -1497.0065 389376.0663 -1490.1124 -1497.0065 LINE MINIMIZER BRACKET: DX 0.000713158 0.00142632 DU -0.74685 16.6353 DUDX -5216.15 3237.75 20144.5 PRESSURE: 2661 -1510.8 -15.3553 3.25879 -15.3553 -1481.8 40.5241 3.25879 40.5241 -1497.06 GPRESSURE: 2661 -1504.1 -12.859 4.24879 -11.9334 -1473.59 44.5265 2.76512 39.5901 -1491.63 ENERGY: 2661 3186.2208 4100.2311 5666.0849 12.9235 -110320.0052 6440.9078 0.0000 0.0000 0.0000 -90913.6371 0.0000 -90913.6371 -90913.6371 0.0000 -1496.5555 -1489.7734 389376.0663 -1496.5555 -1489.7734 LINE MINIMIZER BRACKET: DX 0.000443726 0.000269432 DU -1.17631 0.42946 DUDX -5216.15 44.0203 3237.75 PRESSURE: 2662 -1510.97 -15.1177 3.48735 -15.1177 -1482.27 40.6789 3.48735 40.6789 -1497.29 GPRESSURE: 2662 -1503.8 -12.5913 4.49829 -11.6757 -1473.66 44.6144 2.94533 39.7239 -1491.34 ENERGY: 2662 3186.1609 4099.9608 5666.0935 12.9276 -110319.5782 6440.8080 0.0000 0.0000 0.0000 -90913.6274 0.0000 -90913.6274 -90913.6274 0.0000 -1496.8421 -1489.6007 389376.0663 -1496.8421 -1489.6007 LINE MINIMIZER BRACKET: DX 4.43726e-05 0.000269432 DU -0.00964019 0.42946 DUDX -481.935 44.0203 3237.75 PRESSURE: 2663 -1510.82 -15.3271 3.28251 -15.3271 -1481.84 40.5378 3.28251 40.5378 -1497.08 GPRESSURE: 2663 -1504.07 -12.8276 4.27474 -11.9034 -1473.59 44.5338 2.78411 39.6019 -1491.6 ENERGY: 2663 3186.2141 4100.2038 5666.0857 12.9239 -110319.9591 6440.8978 0.0000 0.0000 0.0000 -90913.6338 0.0000 -90913.6338 -90913.6338 0.0000 -1496.5805 -1489.7527 389376.0663 -1496.5805 -1489.7527 LINE MINIMIZER BRACKET: DX 4.43726e-06 0.000269432 DU -0.00330975 0.42946 DUDX -8.57861 44.0203 3237.75 LINE MINIMIZER REDUCING GRADIENT FROM 13197.6 TO 13.1976 PRESSURE: 2664 -1503.7 -17.2265 7.83141 -17.2265 -1477.62 44.3248 7.83141 44.3248 -1489.49 GPRESSURE: 2664 -1507.14 -12.4478 9.13583 -11.6256 -1476.86 47.6806 8.20564 43.2317 -1494.99 ENERGY: 2664 3182.7661 4103.4639 5665.8886 12.9007 -110326.7061 6441.7324 0.0000 0.0000 0.0000 -90919.9544 0.0000 -90919.9544 -90919.9544 0.0000 -1490.2730 -1492.9948 389376.0663 -1490.2730 -1492.9948 PRESSURE: 2665 -1497.91 -19.1825 12.3197 -19.1825 -1474.63 48.0325 12.3197 48.0325 -1482.97 GPRESSURE: 2665 -1510.34 -12.1025 13.9525 -11.3885 -1480.12 50.7481 13.589 46.7752 -1498.32 ENERGY: 2665 3182.8104 4107.8447 5665.7076 12.8884 -110333.3312 6442.8197 0.0000 0.0000 0.0000 -90921.2604 0.0000 -90921.2604 -90921.2604 0.0000 -1485.1719 -1496.2604 389376.0663 -1485.1719 -1496.2604 PRESSURE: 2666 -1490.65 -23.4428 21.5191 -23.4428 -1473.11 55.2909 21.5191 55.2909 -1473.48 GPRESSURE: 2666 -1517.5 -11.7087 23.865 -11.2309 -1487.34 56.7289 24.6171 53.7054 -1505.19 ENERGY: 2666 3193.3548 4120.0031 5665.3941 12.8966 -110346.7107 6445.7508 0.0000 0.0000 0.0000 -90909.3114 0.0000 -90909.3114 -90909.3114 0.0000 -1479.0796 -1503.3438 389376.0663 -1479.0796 -1503.3438 LINE MINIMIZER BRACKET: DX 0.000655944 0.00131189 DU -1.30602 11.949 DUDX -5771.93 1657.37 16532.1 PRESSURE: 2667 -1499.13 -18.7324 11.2933 -18.7324 -1475.19 47.1987 11.2933 47.1987 -1484.36 GPRESSURE: 2667 -1509.62 -12.1767 12.8519 -11.437 -1479.37 50.0594 12.3579 45.9779 -1497.57 ENERGY: 2667 3182.4941 4106.7509 5665.7473 12.8903 -110331.8399 6442.5506 0.0000 0.0000 0.0000 -90921.4068 0.0000 -90921.4068 -90921.4068 0.0000 -1486.2273 -1495.5181 389376.0663 -1486.2273 -1495.5181 LINE MINIMIZER BRACKET: DX 0.000506956 0.000148988 DU -1.4524 0.146375 DUDX -5771.93 -30.4981 1657.37 PRESSURE: 2668 -1499.01 -18.7769 11.3984 -18.7769 -1475.13 47.2812 11.3984 47.2812 -1484.21 GPRESSURE: 2668 -1509.7 -12.1692 12.9638 -11.4316 -1479.44 50.1277 12.4833 46.0569 -1497.64 ENERGY: 2668 3182.5176 4106.8576 5665.7433 12.8901 -110331.9886 6442.5769 0.0000 0.0000 0.0000 -90921.4031 0.0000 -90921.4031 -90921.4031 0.0000 -1486.1183 -1495.5917 389376.0663 -1486.1183 -1495.5917 LINE MINIMIZER BRACKET: DX 0.000506956 1.48988e-05 DU -1.4524 0.0036357 DUDX -5771.93 -30.4981 138.291 PRESSURE: 2669 -1499.12 -18.7368 11.3035 -18.7368 -1475.19 47.2069 11.3035 47.2069 -1484.34 GPRESSURE: 2669 -1509.63 -12.1758 12.8628 -11.4364 -1479.37 50.0662 12.3702 45.9857 -1497.58 ENERGY: 2669 3182.4964 4106.7615 5665.7469 12.8903 -110331.8548 6442.5532 0.0000 0.0000 0.0000 -90921.4066 0.0000 -90921.4066 -90921.4066 0.0000 -1486.2165 -1495.5255 389376.0663 -1486.2165 -1495.5255 LINE MINIMIZER BRACKET: DX 0.000506956 1.48988e-06 DU -1.4524 0.000174082 DUDX -5771.93 -30.4981 -13.6209 PRESSURE: 2670 -1499.13 -18.7324 11.2933 -18.7324 -1475.19 47.1987 11.2933 47.1987 -1484.36 GPRESSURE: 2670 -1509.62 -12.1767 12.8519 -11.437 -1479.37 50.0594 12.3579 45.9779 -1497.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670 3182.4941 4106.7509 5665.7473 12.8903 -110331.8399 6442.5506 0.0000 0.0000 0.0000 -90921.4068 0.0000 -90921.4068 -90921.4068 0.0000 -1486.2273 -1495.5181 389376.0663 -1486.2273 -1495.5181 LINE MINIMIZER REDUCING GRADIENT FROM 14136.2 TO 14.1362 PRESSURE: 2671 -1492.08 -12.8605 7.68992 -12.8605 -1467.91 48.8479 7.68992 48.8479 -1474.85 GPRESSURE: 2671 -1505.7 -8.79401 8.54729 -8.99456 -1477.69 51.705 8.07498 47.2464 -1488.74 ENERGY: 2671 3181.1835 4108.8486 5665.6156 12.9066 -110339.5210 6443.4588 0.0000 0.0000 0.0000 -90927.5078 0.0000 -90927.5078 -90927.5078 0.0000 -1478.2813 -1490.7138 389376.0663 -1478.2813 -1490.7138 PRESSURE: 2672 -1486.44 -6.99234 4.12451 -6.99234 -1462.07 50.5946 4.12451 50.5946 -1466.62 GPRESSURE: 2672 -1501.95 -5.40725 4.29647 -6.55302 -1476.18 53.4401 3.83891 48.6032 -1480.04 ENERGY: 2672 3183.4510 4111.9737 5665.5056 12.9385 -110347.2219 6444.6269 0.0000 0.0000 0.0000 -90928.7262 0.0000 -90928.7262 -90928.7262 0.0000 -1471.7113 -1486.0567 389376.0663 -1471.7113 -1486.0567 PRESSURE: 2673 -1479.75 4.45952 -2.9344 4.45952 -1454.79 53.8862 -2.9344 53.8862 -1454.19 GPRESSURE: 2673 -1495.33 1.10181 -4.10654 -1.97291 -1473.7 56.6707 -4.5123 51.07 -1463.19 ENERGY: 2673 3198.7050 4121.2976 5665.3500 13.0488 -110362.8908 6447.7403 0.0000 0.0000 0.0000 -90916.7490 0.0000 -90916.7490 -90916.7490 0.0000 -1462.9082 -1477.4066 389376.0663 -1462.9082 -1477.4066 LINE MINIMIZER BRACKET: DX 0.000605831 0.00121166 DU -1.2184 11.9772 DUDX -6103.69 1917.38 17930 PRESSURE: 2674 -1487.69 -8.44994 4.94939 -8.44994 -1463.34 50.1749 4.94939 50.1749 -1468.55 GPRESSURE: 2674 -1502.86 -6.25967 5.28673 -7.17344 -1476.51 53.0253 4.82508 48.2801 -1482.19 ENERGY: 2674 3182.5678 4111.1164 5665.5304 12.9293 -110345.3455 6444.3179 0.0000 0.0000 0.0000 -90928.8836 0.0000 -90928.8836 -90928.8836 0.0000 -1473.1924 -1487.1845 389376.0663 -1473.1924 -1487.1845 LINE MINIMIZER BRACKET: DX 0.000457987 0.000147844 DU -1.37579 0.157387 DUDX -6103.69 -39.0325 1917.38 PRESSURE: 2675 -1487.56 -8.30613 4.86624 -8.30613 -1463.21 50.2029 4.86624 50.2029 -1468.35 GPRESSURE: 2675 -1502.76 -6.17612 5.18662 -7.11375 -1476.48 53.0533 4.72604 48.2989 -1481.97 ENERGY: 2675 3182.6466 4111.1994 5665.5279 12.9302 -110345.5316 6444.3481 0.0000 0.0000 0.0000 -90928.8795 0.0000 -90928.8795 -90928.8795 0.0000 -1473.0390 -1487.0696 389376.0663 -1473.0390 -1487.0696 LINE MINIMIZER BRACKET: DX 0.000457987 1.47844e-05 DU -1.37579 0.00413557 DUDX -6103.69 -39.0325 156.639 PRESSURE: 2676 -1487.68 -8.43882 4.94268 -8.43882 -1463.32 50.1778 4.94268 50.1778 -1468.53 GPRESSURE: 2676 -1502.84 -6.25448 5.2782 -7.17046 -1476.5 53.0279 4.81679 48.2821 -1482.17 ENERGY: 2676 3182.5756 4111.1247 5665.5302 12.9294 -110345.3624 6444.3209 0.0000 0.0000 0.0000 -90928.8816 0.0000 -90928.8816 -90928.8816 0.0000 -1473.1753 -1487.1712 389376.0663 -1473.1753 -1487.1712 LINE MINIMIZER BRACKET: DX 0.000457987 1.47844e-06 DU -1.37579 0.00202167 DUDX -6103.69 -39.0325 -19.4515 PRESSURE: 2677 -1487.69 -8.44994 4.9494 -8.44994 -1463.34 50.1749 4.9494 50.1749 -1468.55 GPRESSURE: 2677 -1502.86 -6.25967 5.28673 -7.17344 -1476.51 53.0253 4.82508 48.2801 -1482.19 ENERGY: 2677 3182.5678 4111.1164 5665.5304 12.9293 -110345.3455 6444.3179 0.0000 0.0000 0.0000 -90928.8836 0.0000 -90928.8836 -90928.8836 0.0000 -1473.1924 -1487.1845 389376.0663 -1473.1924 -1487.1845 LINE MINIMIZER REDUCING GRADIENT FROM 12699.6 TO 12.6996 PRESSURE: 2678 -1490.93 -10.6241 6.8056 -10.6241 -1460.91 47.8506 6.8056 47.8506 -1471.57 GPRESSURE: 2678 -1502.64 -9.77219 6.58605 -11.2639 -1472.04 52.2212 5.92378 45.5629 -1481.62 ENERGY: 2678 3181.8115 4111.0996 5665.3801 12.9295 -110351.7472 6445.8970 0.0000 0.0000 0.0000 -90934.6294 0.0000 -90934.6294 -90934.6294 0.0000 -1474.4691 -1485.4353 389376.0663 -1474.4691 -1485.4353 PRESSURE: 2679 -1495.52 -12.9148 8.65347 -12.9148 -1459.79 45.6227 8.65347 45.6227 -1475.79 GPRESSURE: 2679 -1502.74 -13.3937 7.88488 -15.4699 -1467.79 51.5031 7.02497 42.93 -1481.26 ENERGY: 2679 3184.1587 4111.8332 5665.2459 12.9429 -110358.2480 6447.6978 0.0000 0.0000 0.0000 -90936.3695 0.0000 -90936.3695 -90936.3695 0.0000 -1477.0351 -1483.9305 389376.0663 -1477.0351 -1483.9305 PRESSURE: 2680 -1508.39 -17.4468 12.6418 -17.4468 -1461.22 41.1859 12.6418 41.1859 -1487.32 GPRESSURE: 2680 -1503.5 -20.5645 10.8046 -23.8117 -1459.64 50.0663 9.53473 37.6603 -1480.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2680 3198.1758 4115.5492 5665.0262 13.0090 -110371.1545 6451.9642 0.0000 0.0000 0.0000 -90927.4301 0.0000 -90927.4301 -90927.4301 0.0000 -1485.6448 -1481.2640 389376.0663 -1485.6448 -1481.2640 LINE MINIMIZER BRACKET: DX 0.000613553 0.00122711 DU -1.74005 8.93938 DUDX -6052.6 598.036 13912.2 PRESSURE: 2681 -1495.02 -12.6669 8.45809 -12.6669 -1459.86 45.8427 8.45809 45.8427 -1475.33 GPRESSURE: 2681 -1502.74 -13.0129 7.74344 -15.0293 -1468.22 51.5731 6.90384 43.1915 -1481.3 ENERGY: 2681 3183.7842 4111.7260 5665.2586 12.9410 -110357.6110 6447.5077 0.0000 0.0000 0.0000 -90936.3934 0.0000 -90936.3934 -90936.3934 0.0000 -1476.7379 -1484.0873 389376.0663 -1476.7379 -1484.0873 LINE MINIMIZER BRACKET: DX 0.000552198 6.13553e-05 DU -1.76396 0.0239097 DUDX -6052.6 -67.2169 598.036 PRESSURE: 2682 -1495.07 -12.6865 8.47821 -12.6865 -1459.86 45.822 8.47821 45.822 -1475.37 GPRESSURE: 2682 -1502.74 -13.0459 7.75845 -15.068 -1468.19 51.5676 6.91636 43.1668 -1481.3 ENERGY: 2682 3183.8203 4111.7364 5665.2573 12.9412 -110357.6779 6447.5266 0.0000 0.0000 0.0000 -90936.3960 0.0000 -90936.3960 -90936.3960 0.0000 -1476.7702 -1484.0746 389376.0663 -1476.7702 -1484.0746 LINE MINIMIZER BRACKET: DX 6.13553e-06 5.52198e-05 DU -0.00261544 0.0265252 DUDX -67.2169 -0.68194 598.036 LINE MINIMIZER REDUCING GRADIENT FROM 13001.3 TO 13.0013 PRESSURE: 2683 -1494.07 -8.00599 7.55976 -8.00599 -1450.73 50.7593 7.55976 50.7593 -1474.33 GPRESSURE: 2683 -1501.69 -8.5971 7.36872 -10.6933 -1458.51 56.6128 6.32431 47.5224 -1479.4 ENERGY: 2683 3182.8293 4109.0435 5665.0918 12.9323 -110360.9388 6449.1525 0.0000 0.0000 0.0000 -90941.8895 0.0000 -90941.8895 -90941.8895 0.0000 -1473.0403 -1479.8651 389376.0663 -1473.0403 -1479.8651 PRESSURE: 2684 -1494.36 -3.31102 6.71963 -3.31102 -1442.89 55.6568 6.71963 55.6568 -1474.1 GPRESSURE: 2684 -1500.94 -4.15478 7.04724 -6.31587 -1449.09 61.6024 5.79257 51.8226 -1477.36 ENERGY: 2684 3184.9547 4107.0482 5664.9398 12.9334 -110364.1926 6450.9895 0.0000 0.0000 0.0000 -90943.3270 0.0000 -90943.3270 -90943.3270 0.0000 -1470.4503 -1475.7947 389376.0663 -1470.4503 -1475.7947 PRESSURE: 2685 -1498.78 6.16067 5.10305 6.16067 -1430.74 65.3994 5.10305 65.3994 -1477.17 GPRESSURE: 2685 -1500.3 4.77241 6.4458 2.46067 -1430.64 71.476 4.77554 60.3195 -1473.88 ENERGY: 2685 3198.5659 4105.1500 5664.6769 12.9677 -110370.8855 6455.2971 0.0000 0.0000 0.0000 -90934.2279 0.0000 -90934.2279 -90934.2279 0.0000 -1468.8974 -1468.2735 389376.0663 -1468.8974 -1468.2735 LINE MINIMIZER BRACKET: DX 0.000575872 0.00115174 DU -1.43746 9.09905 DUDX -6023.53 959.527 14944 PRESSURE: 2686 -1494.24 -3.97043 6.83181 -3.97043 -1443.88 54.9887 6.83181 54.9887 -1474.08 GPRESSURE: 2686 -1501.02 -4.77734 7.08913 -6.92916 -1450.36 60.9235 5.86307 51.2383 -1477.64 ENERGY: 2686 3184.4732 4107.2835 5664.9601 12.9327 -110363.7312 6450.7218 0.0000 0.0000 0.0000 -90943.3599 0.0000 -90943.3599 -90943.3599 0.0000 -1470.7317 -1476.3420 389376.0663 -1470.7317 -1476.3420 LINE MINIMIZER BRACKET: DX 0.000495921 7.99505e-05 DU -1.4704 0.0329478 DUDX -6023.53 -10.2334 959.527 LINE MINIMIZER REDUCING GRADIENT FROM 12585.9 TO 12.5859 PRESSURE: 2687 -1496.39 -4.0553 9.65912 -4.0553 -1449.31 52.281 9.65912 52.281 -1470.59 GPRESSURE: 2687 -1504.25 -5.41494 9.69681 -8.03444 -1458.48 57.1285 8.40236 48.3648 -1475.21 ENERGY: 2687 3184.0148 4103.4096 5664.8457 12.8785 -110366.2580 6452.6041 0.0000 0.0000 0.0000 -90948.5053 0.0000 -90948.5053 -90948.5053 0.0000 -1472.0964 -1479.3131 389376.0663 -1472.0964 -1479.3131 PRESSURE: 2688 -1499.8 -4.18819 12.4727 -4.18819 -1455.98 49.6959 12.4727 49.6959 -1468.16 GPRESSURE: 2688 -1507.78 -6.06211 12.3031 -9.15951 -1466.85 53.4286 10.938 45.5851 -1472.94 ENERGY: 2688 3186.4518 4100.3227 5664.7442 12.8334 -110368.8658 6454.6735 0.0000 0.0000 0.0000 -90949.8402 0.0000 -90949.8402 -90949.8402 0.0000 -1474.6444 -1482.5234 389376.0663 -1474.6444 -1482.5234 PRESSURE: 2689 -1510 -4.75941 18.1671 -4.75941 -1472.67 44.5048 18.1671 44.5048 -1466.55 GPRESSURE: 2689 -1515.37 -7.57766 17.5836 -11.6512 -1483.96 45.9211 16.0736 39.9036 -1468.95 ENERGY: 2689 3200.0103 4096.5106 5664.5793 12.7706 -110374.1058 6459.3746 0.0000 0.0000 0.0000 -90940.8605 0.0000 -90940.8605 -90940.8605 0.0000 -1483.0723 -1489.4273 389376.0663 -1483.0723 -1489.4273 LINE MINIMIZER BRACKET: DX 0.00056402 0.00112804 DU -1.33494 8.97973 DUDX -5719.07 1147.31 14881.4 PRESSURE: 2690 -1499.15 -4.16267 12.0109 -4.16267 -1454.81 50.0949 12.0109 50.0949 -1468.5 GPRESSURE: 2690 -1507.18 -5.95349 11.8744 -8.97343 -1465.47 54.0114 10.5212 46.0184 -1473.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2690 3185.8562 4100.7729 5664.7599 12.8401 -110368.4386 6454.3229 0.0000 0.0000 0.0000 -90949.8865 0.0000 -90949.8865 -90949.8865 0.0000 -1474.1516 -1481.9878 389376.0663 -1474.1516 -1481.9878 LINE MINIMIZER BRACKET: DX 0.000471948 9.20723e-05 DU -1.38127 0.0463318 DUDX -5719.07 26.5301 1147.31 PRESSURE: 2691 -1498.83 -4.15895 11.7769 -4.15895 -1454.2 50.3189 11.7769 50.3189 -1468.66 GPRESSURE: 2691 -1506.88 -5.90829 11.6581 -8.88708 -1464.75 54.3304 10.31 46.2611 -1473.48 ENERGY: 2691 3185.5809 4101.0118 5664.7681 12.8437 -110368.2079 6454.1451 0.0000 0.0000 0.0000 -90949.8584 0.0000 -90949.8584 -90949.8584 0.0000 -1473.8989 -1481.7025 389376.0663 -1473.8989 -1481.7025 LINE MINIMIZER BRACKET: DX 4.71948e-05 9.20723e-05 DU -0.0280887 0.0463318 DUDX -548.008 26.5301 1147.31 PRESSURE: 2692 -1499.12 -4.16088 11.9882 -4.16088 -1454.74 50.1133 11.9882 50.1133 -1468.52 GPRESSURE: 2692 -1507.15 -5.9475 11.8532 -8.96337 -1465.39 54.0391 10.5005 46.0385 -1473.34 ENERGY: 2692 3185.8278 4100.7965 5664.7607 12.8405 -110368.4156 6454.3050 0.0000 0.0000 0.0000 -90949.8851 0.0000 -90949.8851 -90949.8851 0.0000 -1474.1261 -1481.9591 389376.0663 -1474.1261 -1481.9591 LINE MINIMIZER BRACKET: DX 4.71948e-06 9.20723e-05 DU -0.00146241 0.0463318 DUDX -30.9019 26.5301 1147.31 PRESSURE: 2693 -1499.14 -4.16273 12.0067 -4.16273 -1454.8 50.0953 12.0067 50.0953 -1468.5 GPRESSURE: 2693 -1507.17 -5.95292 11.8703 -8.97267 -1465.46 54.0129 10.5172 46.0189 -1473.32 ENERGY: 2693 3185.8534 4100.7752 5664.7600 12.8402 -110368.4370 6454.3211 0.0000 0.0000 0.0000 -90949.8871 0.0000 -90949.8871 -90949.8871 0.0000 -1474.1498 -1481.9855 389376.0663 -1474.1498 -1481.9855 LINE MINIMIZER BRACKET: DX 4.24753e-06 4.71948e-07 DU -0.0020619 0.000599491 DUDX -30.9019 20.7892 26.5301 PRESSURE: 2694 -1499.14 -4.16223 12.0047 -4.16223 -1454.79 50.0963 12.0047 50.0963 -1468.51 GPRESSURE: 2694 -1507.17 -5.95213 11.8683 -8.97142 -1465.45 54.0148 10.5154 46.02 -1473.32 ENERGY: 2694 3185.8508 4100.7774 5664.7600 12.8402 -110368.4347 6454.3195 0.0000 0.0000 0.0000 -90949.8867 0.0000 -90949.8867 -90949.8867 0.0000 -1474.1473 -1481.9826 389376.0663 -1474.1473 -1481.9826 LINE MINIMIZER BRACKET: DX 4.24753e-07 4.71948e-07 DU -0.00036728 0.000599491 DUDX 15.6162 20.7892 26.5301 PRESSURE: 2695 -1499.14 -4.16273 12.0067 -4.16273 -1454.8 50.0953 12.0067 50.0953 -1468.5 GPRESSURE: 2695 -1507.17 -5.95292 11.8703 -8.97267 -1465.46 54.0129 10.5172 46.0189 -1473.32 ENERGY: 2695 3185.8534 4100.7752 5664.7600 12.8402 -110368.4370 6454.3211 0.0000 0.0000 0.0000 -90949.8871 0.0000 -90949.8871 -90949.8871 0.0000 -1474.1498 -1481.9855 389376.0663 -1474.1498 -1481.9855 LINE MINIMIZER REDUCING GRADIENT FROM 11069.6 TO 11.0696 PRESSURE: 2696 -1503.27 -3.63319 9.28416 -3.63319 -1452.51 53.6388 9.28416 53.6388 -1476.18 GPRESSURE: 2696 -1504.35 -4.51303 8.62127 -7.57647 -1458.28 56.9844 6.26147 49.8692 -1476.55 ENERGY: 2696 3186.9158 4097.4556 5664.6325 12.8147 -110372.5726 6456.1490 0.0000 0.0000 0.0000 -90954.6050 0.0000 -90954.6050 -90954.6050 0.0000 -1477.3215 -1479.7239 389376.0663 -1477.3215 -1479.7239 PRESSURE: 2697 -1508.45 -3.1402 6.58114 -3.1402 -1451.21 57.1622 6.58114 57.1622 -1484.63 GPRESSURE: 2697 -1501.76 -3.11571 5.3887 -6.21909 -1451.25 59.9208 2.02392 53.6818 -1479.8 ENERGY: 2697 3190.3960 4094.8805 5664.5202 12.8104 -110376.7109 6458.1341 0.0000 0.0000 0.0000 -90955.9697 0.0000 -90955.9697 -90955.9697 0.0000 -1481.4315 -1477.6049 389376.0663 -1481.4315 -1477.6049 PRESSURE: 2698 -1521.94 -2.37729 1.47268 -2.37729 -1451.58 64.2661 1.47268 64.2661 -1504.14 GPRESSURE: 2698 -1497.26 -0.566579 -0.781496 -3.74378 -1437.68 65.8043 -6.16607 61.3079 -1486.68 ENERGY: 2698 3204.6062 4091.9728 5664.3406 12.8660 -110385.0860 6462.5767 0.0000 0.0000 0.0000 -90948.7237 0.0000 -90948.7237 -90948.7237 0.0000 -1492.5558 -1473.8745 389376.0663 -1492.5558 -1473.8745 LINE MINIMIZER BRACKET: DX 0.000575152 0.0011503 DU -1.36477 7.24602 DUDX -5265.73 541.043 12164.5 PRESSURE: 2699 -1507.86 -3.16629 6.84997 -3.16629 -1451.29 56.8084 6.84997 56.8084 -1483.74 GPRESSURE: 2699 -1501.98 -3.23171 5.71013 -6.33161 -1451.94 59.6266 2.44692 53.2992 -1479.47 ENERGY: 2699 3189.9392 4095.1044 5664.5307 12.8099 -110376.2822 6457.9285 0.0000 0.0000 0.0000 -90955.9695 0.0000 -90955.9695 -90955.9695 0.0000 -1480.9636 -1477.7957 389376.0663 -1480.9636 -1477.7957 LINE MINIMIZER BRACKET: DX 5.75152e-05 0.0011503 DU -0.000272611 7.24602 DUDX -39.7458 541.043 12164.5 LINE MINIMIZER REDUCING GRADIENT FROM 10406.6 TO 10.4066 PRESSURE: 2700 -1514.81 -4.34768 6.05531 -4.34768 -1460.36 56.3254 6.05531 56.3254 -1487.27 GPRESSURE: 2700 -1503.91 -5.31022 6.70183 -8.84744 -1454.54 59.0688 3.17624 52.8339 -1477.85 TIMING: 2700 CPU: 445.022, 0.158549/step Wall: 445.022, 0.158549/step, 0.0572539 hours remaining, 2581.644531 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: 2700 3190.4360 4093.0956 5664.3753 12.8630 -110381.6075 6460.2418 0.0000 0.0000 0.0000 -90960.5957 0.0000 -90960.5957 -90960.5957 0.0000 -1487.4790 -1478.7652 389376.0663 -1487.4790 -1478.7652 PRESSURE: 2701 -1522.64 -5.5918 5.22396 -5.5918 -1470.32 55.7976 5.22396 55.7976 -1491.4 GPRESSURE: 2701 -1506 -7.44019 7.66991 -11.423 -1457.28 58.4603 3.87916 52.3101 -1476.16 ENERGY: 2701 3192.7821 4091.7028 5664.2337 12.9300 -110386.9169 6462.6752 0.0000 0.0000 0.0000 -90962.5930 0.0000 -90962.5930 -90962.5930 0.0000 -1494.7857 -1479.8129 389376.0663 -1494.7857 -1479.8129 PRESSURE: 2702 -1540.78 -8.18391 3.48923 -8.18391 -1492.88 54.6549 3.48923 54.6549 -1501.93 GPRESSURE: 2702 -1510.52 -11.7932 9.58233 -16.6798 -1463.13 57.1173 5.25184 51.1472 -1473.05 ENERGY: 2702 3203.0336 4090.7528 5663.9921 13.1053 -110397.5790 6467.9027 0.0000 0.0000 0.0000 -90958.7925 0.0000 -90958.7925 -90958.7925 0.0000 -1511.8630 -1482.2337 389376.0663 -1511.8630 -1482.2337 LINE MINIMIZER BRACKET: DX 0.000566156 0.00113231 DU -1.99735 3.8005 DUDX -5810.75 -1215.02 7977.7 PRESSURE: 2703 -1524.86 -5.92522 5.03783 -5.92522 -1473.13 55.6575 5.03783 55.6575 -1492.68 GPRESSURE: 2703 -1506.57 -8.00833 7.9648 -12.1112 -1458.05 58.2978 4.10142 52.1695 -1475.78 ENERGY: 2703 3193.7171 4091.4358 5664.1984 12.9502 -110388.3546 6463.3421 0.0000 0.0000 0.0000 -90962.7110 0.0000 -90962.7110 -90962.7110 0.0000 -1496.8899 -1480.1336 389376.0663 -1496.8899 -1480.1336 LINE MINIMIZER BRACKET: DX 0.000150476 0.000981836 DU -0.117945 3.91845 DUDX -1215.02 6.58305 7977.7 LINE MINIMIZER REDUCING GRADIENT FROM 12507.1 TO 12.5071 PRESSURE: 2704 -1524.08 -3.45896 4.62338 -3.45896 -1472.23 55.4128 4.62338 55.4128 -1487.45 GPRESSURE: 2704 -1504.89 -4.55966 8.15456 -8.57041 -1454.28 58.3862 5.37827 52.2602 -1472.41 ENERGY: 2704 3192.5183 4090.8562 5664.0153 13.0059 -110393.2736 6465.3983 0.0000 0.0000 0.0000 -90967.4796 0.0000 -90967.4796 -90967.4796 0.0000 -1494.5872 -1477.1933 389376.0663 -1494.5872 -1477.1933 PRESSURE: 2705 -1524.44 -1.06085 4.17473 -1.06085 -1472.35 55.1629 4.17473 55.1629 -1483.01 GPRESSURE: 2705 -1503.5 -1.16447 8.31713 -5.09618 -1450.69 58.4542 6.62928 52.3243 -1469.07 ENERGY: 2705 3193.3321 4090.9726 5663.8454 13.0665 -110398.2433 6467.5880 0.0000 0.0000 0.0000 -90969.4388 0.0000 -90969.4388 -90969.4388 0.0000 -1493.2666 -1474.4193 389376.0663 -1493.2666 -1474.4193 PRESSURE: 2706 -1527.88 3.56665 3.49193 3.56665 -1475.79 54.7065 3.49193 54.7065 -1476.62 GPRESSURE: 2706 -1501 5.47751 8.87848 1.71517 -1444.09 58.5644 9.36133 52.4313 -1462.6 ENERGY: 2706 3200.9943 4093.3069 5663.5456 13.2020 -110408.1915 6472.3702 0.0000 0.0000 0.0000 -90964.7726 0.0000 -90964.7726 -90964.7726 0.0000 -1493.4276 -1469.2292 389376.0663 -1493.4276 -1469.2292 LINE MINIMIZER BRACKET: DX 0.000497469 0.000994937 DU -1.95924 4.66621 DUDX -6779.71 -1046.33 10442.7 PRESSURE: 2707 -1524.61 -0.587124 4.10652 -0.587124 -1472.46 55.1027 4.10652 55.1027 -1482.23 GPRESSURE: 2707 -1503.23 -0.490598 8.37411 -4.40376 -1449.95 58.4559 6.90292 52.3251 -1468.41 ENERGY: 2707 3193.7362 4091.0797 5663.8131 13.0791 -110399.2218 6468.0420 0.0000 0.0000 0.0000 -90969.4717 0.0000 -90969.4717 -90969.4717 0.0000 -1493.0989 -1473.8626 389376.0663 -1493.0989 -1473.8626 LINE MINIMIZER BRACKET: DX 9.94937e-05 0.000895444 DU -0.0329284 4.69914 DUDX -1046.33 101.262 10442.7 PRESSURE: 2708 -1524.59 -0.647158 4.11909 -0.647158 -1472.46 55.1111 4.11909 55.1111 -1482.33 GPRESSURE: 2708 -1503.26 -0.574577 8.37189 -4.48947 -1450.05 58.4569 6.87531 52.3261 -1468.5 ENERGY: 2708 3193.6847 4091.0657 5663.8168 13.0776 -110399.1155 6467.9885 0.0000 0.0000 0.0000 -90969.4821 0.0000 -90969.4821 -90969.4821 0.0000 -1493.1249 -1473.9357 389376.0663 -1493.1249 -1473.9357 LINE MINIMIZER BRACKET: DX 8.78389e-05 1.16548e-05 DU -0.0433264 0.010398 DUDX -1046.33 -33.2028 101.262 PRESSURE: 2709 -1524.59 -0.639883 4.1164 -0.639883 -1472.46 55.1127 4.1164 55.1127 -1482.31 GPRESSURE: 2709 -1503.26 -0.56474 8.37068 -4.47948 -1450.03 58.4594 6.87686 52.3285 -1468.49 ENERGY: 2709 3193.6898 4091.0670 5663.8165 13.0778 -110399.1237 6467.9939 0.0000 0.0000 0.0000 -90969.4787 0.0000 -90969.4787 -90969.4787 0.0000 -1493.1199 -1473.9262 389376.0663 -1493.1199 -1473.9262 LINE MINIMIZER BRACKET: DX 8.78389e-05 1.16548e-06 DU -0.0433264 0.00339873 DUDX -1046.33 -33.2028 -19.7565 PRESSURE: 2710 -1524.59 -0.647159 4.11909 -0.647159 -1472.46 55.1111 4.11909 55.1111 -1482.33 GPRESSURE: 2710 -1503.26 -0.574578 8.3719 -4.48948 -1450.05 58.4569 6.87531 52.3261 -1468.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2710 3193.6847 4091.0657 5663.8168 13.0776 -110399.1155 6467.9885 0.0000 0.0000 0.0000 -90969.4821 0.0000 -90969.4821 -90969.4821 0.0000 -1493.1249 -1473.9357 389376.0663 -1493.1249 -1473.9357 LINE MINIMIZER REDUCING GRADIENT FROM 10918.4 TO 10.9184 PRESSURE: 2711 -1518.05 -3.70504 5.72384 -3.70504 -1468.92 53.9581 5.72384 53.9581 -1481.4 GPRESSURE: 2711 -1502.26 -4.49943 8.81029 -7.96051 -1454.35 56.566 8.64635 50.8345 -1472.88 ENERGY: 2711 3191.1947 4092.1904 5663.6973 13.0496 -110404.0384 6470.0001 0.0000 0.0000 0.0000 -90973.9063 0.0000 -90973.9063 -90973.9063 0.0000 -1489.4593 -1476.4960 389376.0663 -1489.4593 -1476.4960 PRESSURE: 2712 -1512.38 -6.81404 7.32998 -6.81404 -1466.3 52.8015 7.32998 52.8015 -1481.13 GPRESSURE: 2712 -1501.4 -8.46924 9.23906 -11.4735 -1458.83 54.651 10.4038 49.3214 -1477.21 ENERGY: 2712 3190.5491 4093.9099 5663.5894 13.0357 -110408.9389 6472.1239 0.0000 0.0000 0.0000 -90975.7310 0.0000 -90975.7310 -90975.7310 0.0000 -1486.6014 -1479.1509 389376.0663 -1486.6014 -1479.1509 PRESSURE: 2713 -1503.88 -13.2895 10.7136 -13.2895 -1463.56 50.5504 10.7136 50.5504 -1482.98 GPRESSURE: 2713 -1500.39 -16.6163 10.2386 -18.7188 -1468.1 50.8437 14.0769 46.3053 -1486.25 ENERGY: 2713 3194.7947 4099.1240 5663.4085 13.0511 -110418.8420 6476.7101 0.0000 0.0000 0.0000 -90971.7536 0.0000 -90971.7536 -90971.7536 0.0000 -1483.4746 -1484.9159 389376.0663 -1483.4746 -1484.9159 LINE MINIMIZER BRACKET: DX 0.000522018 0.00104404 DU -1.82473 3.97739 DUDX -5999.39 -1081.52 8752.2 PRESSURE: 2714 -1511.29 -7.53004 7.68408 -7.53004 -1465.84 52.544 7.68408 52.544 -1481.21 GPRESSURE: 2714 -1501.28 -9.37058 9.33396 -12.2779 -1459.84 54.226 10.7916 48.9851 -1478.22 ENERGY: 2714 3190.6554 4094.3701 5663.5671 13.0346 -110410.0500 6472.6087 0.0000 0.0000 0.0000 -90975.8141 0.0000 -90975.8141 -90975.8141 0.0000 -1486.1088 -1479.7806 389376.0663 -1486.1088 -1479.7806 LINE MINIMIZER BRACKET: DX 0.000115427 0.000928609 DU -0.0831253 4.06052 DUDX -1081.52 5.68196 8752.2 LINE MINIMIZER REDUCING GRADIENT FROM 10961.3 TO 10.9613 PRESSURE: 2715 -1506.36 -7.04661 8.69484 -7.04661 -1456.11 53.6833 8.69484 53.6833 -1472.26 GPRESSURE: 2715 -1499.62 -7.78746 9.89021 -10.3408 -1453.74 55.5286 11.5185 50.5335 -1471.97 ENERGY: 2715 3188.7967 4096.2961 5663.3706 12.9725 -110416.2895 6474.6943 0.0000 0.0000 0.0000 -90980.1594 0.0000 -90980.1594 -90980.1594 0.0000 -1478.2434 -1475.1121 389376.0663 -1478.2434 -1475.1121 PRESSURE: 2716 -1502.28 -6.54553 9.74397 -6.54553 -1447.2 54.8696 9.74397 54.8696 -1463.97 GPRESSURE: 2716 -1498.12 -6.18119 10.4969 -8.37926 -1447.73 56.8696 12.2979 52.12 -1465.74 ENERGY: 2716 3188.6720 4098.6915 5663.1873 12.9325 -110422.5075 6476.8719 0.0000 0.0000 0.0000 -90982.1523 0.0000 -90982.1523 -90982.1523 0.0000 -1471.1500 -1470.5283 389376.0663 -1471.1500 -1470.5283 PRESSURE: 2717 -1496.78 -5.75274 11.6601 -5.75274 -1431.98 57.1638 11.6601 57.1638 -1449.43 GPRESSURE: 2717 -1495.69 -3.17086 11.5774 -4.65344 -1436.08 59.4443 13.7268 55.1856 -1453.45 ENERGY: 2717 3193.6209 4104.8943 5662.8605 12.9183 -110434.9993 6481.5047 0.0000 0.0000 0.0000 -90979.2005 0.0000 -90979.2005 -90979.2005 0.0000 -1459.3970 -1461.7383 389376.0663 -1459.3970 -1461.7383 LINE MINIMIZER BRACKET: DX 0.000500219 0.00100044 DU -1.9929 2.95179 DUDX -6325.18 -1689.07 7587.13 PRESSURE: 2718 -1501.02 -6.38581 10.0853 -6.38581 -1444.19 55.2902 10.0853 55.2902 -1461.09 GPRESSURE: 2718 -1497.62 -5.62078 10.6826 -7.68525 -1445.58 57.3474 12.5466 52.6849 -1463.46 ENERGY: 2718 3189.0569 4099.6803 5663.1239 12.9234 -110424.7731 6477.6876 0.0000 0.0000 0.0000 -90982.3010 0.0000 -90982.3010 -90982.3010 0.0000 -1468.7663 -1468.8883 389376.0663 -1468.7663 -1468.8883 LINE MINIMIZER BRACKET: DX 0.000182108 0.00081833 DU -0.148669 3.10046 DUDX -1689.07 -0.82181 7587.13 LINE MINIMIZER REDUCING GRADIENT FROM 11685.8 TO 11.6858 PRESSURE: 2719 -1498.23 -6.84104 6.18262 -6.84104 -1445.75 53.5183 6.18262 53.5183 -1456.57 GPRESSURE: 2719 -1497.55 -5.58508 6.74937 -7.73278 -1447.99 56.461 7.94371 51.6454 -1458.43 ENERGY: 2719 3187.4968 4102.4649 5662.9992 12.9023 -110432.2929 6479.9170 0.0000 0.0000 0.0000 -90986.5128 0.0000 -90986.5128 -90986.5128 0.0000 -1466.8509 -1467.9876 389376.0663 -1466.8509 -1467.9876 PRESSURE: 2720 -1496.43 -7.33709 2.30449 -7.33709 -1448.27 51.7508 2.30449 51.7508 -1452.86 GPRESSURE: 2720 -1497.76 -5.59552 2.85048 -7.83347 -1450.61 55.571 3.3727 50.5965 -1453.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2720 3187.9083 4105.7286 5662.8870 12.8928 -110439.8711 6482.2343 0.0000 0.0000 0.0000 -90988.2202 0.0000 -90988.2202 -90988.2202 0.0000 -1465.8546 -1467.3087 389376.0663 -1465.8546 -1467.3087 PRESSURE: 2721 -1495.72 -8.35957 -5.30662 -8.35957 -1455.85 48.2456 -5.30662 48.2456 -1447.79 GPRESSURE: 2721 -1498.88 -5.65185 -4.78708 -8.07404 -1456.23 53.7765 -5.60678 48.501 -1444.2 ENERGY: 2721 3194.6488 4113.6942 5662.6999 12.9089 -110455.0352 6487.1339 0.0000 0.0000 0.0000 -90983.9495 0.0000 -90983.9495 -90983.9495 0.0000 -1466.4529 -1466.4396 389376.0663 -1466.4529 -1466.4396 LINE MINIMIZER BRACKET: DX 0.000471772 0.000943544 DU -1.70737 4.27073 DUDX -6275.92 -863.221 9972.87 PRESSURE: 2722 -1496.24 -7.44375 1.5317 -7.44375 -1448.9 51.4249 1.5317 51.4249 -1452.23 GPRESSURE: 2722 -1497.88 -5.60446 2.07322 -7.85945 -1451.17 55.4198 2.46084 50.413 -1452.62 ENERGY: 2722 3188.2273 4106.4388 5662.8660 12.8923 -110441.4180 6482.7083 0.0000 0.0000 0.0000 -90988.2853 0.0000 -90988.2853 -90988.2853 0.0000 -1465.7897 -1467.2229 389376.0663 -1465.7897 -1467.2229 LINE MINIMIZER BRACKET: DX 9.43544e-05 0.00084919 DU -0.0650785 4.33581 DUDX -863.221 219.779 9972.87 PRESSURE: 2723 -1496.26 -7.4306 1.63193 -7.4306 -1448.79 51.4693 1.63193 51.4693 -1452.3 GPRESSURE: 2723 -1497.86 -5.60265 2.17402 -7.8566 -1451.08 55.4428 2.5777 50.4408 -1452.72 ENERGY: 2723 3188.1846 4106.3520 5662.8685 12.8923 -110441.2180 6482.6508 0.0000 0.0000 0.0000 -90988.2698 0.0000 -90988.2698 -90988.2698 0.0000 -1465.7827 -1467.2202 389376.0663 -1465.7827 -1467.2202 LINE MINIMIZER BRACKET: DX 1.14002e-05 0.00084919 DU -0.0154962 4.33581 DUDX 88.92 219.779 9972.87 PRESSURE: 2724 -1496.24 -7.44375 1.5317 -7.44375 -1448.9 51.4249 1.5317 51.4249 -1452.23 GPRESSURE: 2724 -1497.88 -5.60445 2.07321 -7.85945 -1451.17 55.4198 2.46084 50.413 -1452.62 ENERGY: 2724 3188.2273 4106.4388 5662.8660 12.8923 -110441.4180 6482.7083 0.0000 0.0000 0.0000 -90988.2853 0.0000 -90988.2853 -90988.2853 0.0000 -1465.7897 -1467.2229 389376.0663 -1465.7897 -1467.2229 LINE MINIMIZER REDUCING GRADIENT FROM 10870.3 TO 10.8703 PRESSURE: 2725 -1488.01 -8.55601 4.12153 -8.55601 -1441.75 51.6061 4.12153 51.6061 -1446.97 GPRESSURE: 2725 -1494.74 -6.28498 3.73266 -8.47226 -1446.83 55.7597 4.2863 50.9851 -1450.5 ENERGY: 2725 3186.6254 4107.3676 5662.7439 12.8549 -110446.3599 6484.3351 0.0000 0.0000 0.0000 -90992.4331 0.0000 -90992.4331 -90992.4331 0.0000 -1458.9080 -1464.0227 389376.0663 -1458.9080 -1464.0227 PRESSURE: 2726 -1480.68 -9.72465 6.71937 -9.72465 -1435.45 51.8227 6.71937 51.8227 -1442.41 GPRESSURE: 2726 -1491.81 -7.01744 5.38954 -9.13637 -1442.65 56.1048 6.10818 51.5776 -1448.46 ENERGY: 2726 3186.5961 4108.6408 5662.6300 12.8214 -110451.3594 6486.0379 0.0000 0.0000 0.0000 -90994.6332 0.0000 -90994.6332 -90994.6332 0.0000 -1452.8499 -1460.9757 389376.0663 -1452.8499 -1460.9757 PRESSURE: 2727 -1468.42 -12.152 12.0365 -12.152 -1425.02 52.3945 12.0365 52.3945 -1435.57 GPRESSURE: 2727 -1486.22 -8.58204 8.79114 -10.558 -1434.43 56.8478 9.84592 52.8084 -1444.81 ENERGY: 2727 3191.2575 4112.2204 5662.4270 12.7659 -110461.3301 6489.6745 0.0000 0.0000 0.0000 -90992.9848 0.0000 -90992.9848 -90992.9848 0.0000 -1443.0036 -1455.1522 389376.0663 -1443.0036 -1455.1522 LINE MINIMIZER BRACKET: DX 0.000473504 0.000947008 DU -2.20013 1.64839 DUDX -6655.52 -2437.82 6008.11 PRESSURE: 2728 -1476.72 -10.3846 8.2421 -10.3846 -1432.12 51.9456 8.2421 51.9456 -1440.13 GPRESSURE: 2728 -1490.08 -7.42598 6.35694 -9.50097 -1440.25 56.2894 7.16769 51.9039 -1447.36 ENERGY: 2728 3187.3055 4109.5427 5662.5674 12.8036 -110454.2627 6487.0668 0.0000 0.0000 0.0000 -90994.9767 0.0000 -90994.9767 -90994.9767 0.0000 -1449.6559 -1459.2318 389376.0663 -1449.6559 -1459.2318 LINE MINIMIZER BRACKET: DX 0.000276255 0.000670753 DU -0.343498 1.99189 DUDX -2437.82 24.0398 6008.11 PRESSURE: 2729 -1477.09 -10.3204 8.08295 -10.3204 -1432.44 51.9314 8.08295 51.9314 -1440.32 GPRESSURE: 2729 -1490.24 -7.38647 6.25395 -9.46736 -1440.49 56.27 7.0553 51.8698 -1447.45 ENERGY: 2729 3187.2105 4109.4472 5662.5735 12.8053 -110453.9619 6486.9628 0.0000 0.0000 0.0000 -90994.9626 0.0000 -90994.9626 -90994.9626 0.0000 -1449.9532 -1459.3941 389376.0663 -1449.9532 -1459.3941 LINE MINIMIZER BRACKET: DX 2.76255e-05 0.000670753 DU -0.014041 1.99189 DUDX -222.138 24.0398 6008.11 PRESSURE: 2730 -1476.75 -10.3791 8.22745 -10.3791 -1432.14 51.9472 8.22745 51.9472 -1440.14 GPRESSURE: 2730 -1490.09 -7.42323 6.34815 -9.49883 -1440.26 56.2904 7.15762 51.9034 -1447.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2730 3187.2958 4109.5331 5662.5680 12.8038 -110454.2260 6487.0564 0.0000 0.0000 0.0000 -90994.9690 0.0000 -90994.9690 -90994.9690 0.0000 -1449.6789 -1459.2412 389376.0663 -1449.6789 -1459.2412 LINE MINIMIZER BRACKET: DX 2.76255e-06 0.000670753 DU -0.00772086 1.99189 DUDX -0.607988 24.0398 6008.11 LINE MINIMIZER REDUCING GRADIENT FROM 11267.5 TO 11.2675 PRESSURE: 2731 -1474.38 -12.3274 5.80028 -12.3274 -1431.37 49.8805 5.80028 49.8805 -1435.35 GPRESSURE: 2731 -1490.95 -9.4138 3.40215 -11.4805 -1443.15 53.7401 4.4466 50.1177 -1447.35 ENERGY: 2731 3186.0967 4108.4332 5662.4614 12.7691 -110457.8733 6489.1075 0.0000 0.0000 0.0000 -90999.0054 0.0000 -90999.0054 -90999.0054 0.0000 -1447.0340 -1460.4816 389376.0663 -1447.0340 -1460.4816 PRESSURE: 2732 -1472.96 -14.3312 3.34715 -14.3312 -1431.5 47.9066 3.34715 47.9066 -1431.3 GPRESSURE: 2732 -1492.1 -11.4579 0.465104 -13.5156 -1446.24 51.2554 1.73578 48.403 -1447.47 ENERGY: 2732 3186.6205 4107.7416 5662.3654 12.7486 -110461.5904 6491.2294 0.0000 0.0000 0.0000 -91000.8848 0.0000 -91000.8848 -91000.8848 0.0000 -1445.2570 -1461.9391 389376.0663 -1445.2570 -1461.9391 PRESSURE: 2733 -1472.64 -18.4898 -1.66317 -18.4898 -1434.27 44.1115 -1.66317 44.1115 -1425.12 GPRESSURE: 2733 -1494.96 -15.6968 -5.43371 -17.7428 -1452.88 46.3757 -3.71486 45.0696 -1447.81 ENERGY: 2733 3192.8384 4107.5854 5662.2054 12.7507 -110468.9361 6495.6887 0.0000 0.0000 0.0000 -90997.8675 0.0000 -90997.8675 -90997.8675 0.0000 -1444.0093 -1465.2170 389376.0663 -1444.0093 -1465.2170 LINE MINIMIZER BRACKET: DX 0.000456479 0.000912958 DU -1.87941 3.0173 DUDX -6401.42 -1531.97 8221.95 PRESSURE: 2734 -1472.69 -14.9817 2.57381 -14.9817 -1431.75 47.2938 2.57381 47.2938 -1430.21 GPRESSURE: 2734 -1492.52 -12.1195 -0.455762 -14.1755 -1447.29 50.4775 0.88585 47.8714 -1447.57 ENERGY: 2734 3187.1457 4107.6078 5662.3372 12.7451 -110462.7919 6491.9163 0.0000 0.0000 0.0000 -91001.0397 0.0000 -91001.0397 -91001.0397 0.0000 -1444.8847 -1462.4573 389376.0663 -1444.8847 -1462.4573 LINE MINIMIZER BRACKET: DX 0.000144578 0.000768381 DU -0.154839 3.17214 DUDX -1531.97 11.3583 8221.95 PRESSURE: 2735 -1472.73 -14.913 2.65991 -14.913 -1431.71 47.3578 2.65991 47.3578 -1430.31 GPRESSURE: 2735 -1492.48 -12.0482 -0.355249 -14.105 -1447.16 50.5588 0.980064 47.9279 -1447.56 ENERGY: 2735 3187.0854 4107.6194 5662.3400 12.7454 -110462.6688 6491.8473 0.0000 0.0000 0.0000 -91001.0313 0.0000 -91001.0313 -91001.0313 0.0000 -1444.9153 -1462.4017 389376.0663 -1444.9153 -1462.4017 LINE MINIMIZER BRACKET: DX 1.44578e-05 0.000768381 DU -0.00836176 3.17214 DUDX -142.972 11.3583 8221.95 PRESSURE: 2736 -1472.7 -14.9781 2.58169 -14.9781 -1431.74 47.3003 2.58169 47.3003 -1430.22 GPRESSURE: 2736 -1492.51 -12.1157 -0.446438 -14.1716 -1447.27 50.4858 0.894617 47.877 -1447.56 ENERGY: 2736 3187.1396 4107.6090 5662.3375 12.7451 -110462.7770 6491.9094 0.0000 0.0000 0.0000 -91001.0363 0.0000 -91001.0363 -91001.0363 0.0000 -1444.8851 -1462.4491 389376.0663 -1444.8851 -1462.4491 LINE MINIMIZER BRACKET: DX 1.44578e-06 0.000768381 DU -0.00336331 3.17214 DUDX -4.08121 11.3583 8221.95 LINE MINIMIZER REDUCING GRADIENT FROM 12120.4 TO 12.1204 PRESSURE: 2737 -1473.45 -13.0272 4.69157 -13.0272 -1428.42 50.4505 4.69157 50.4505 -1432.46 GPRESSURE: 2737 -1490.49 -10.8162 1.42963 -12.9389 -1443.43 53.3033 3.8674 51.669 -1448.22 ENERGY: 2737 3186.5265 4105.2494 5662.1866 12.8023 -110465.8168 6493.8665 0.0000 0.0000 0.0000 -91005.1856 0.0000 -91005.1856 -91005.1856 0.0000 -1444.7792 -1460.7162 389376.0663 -1444.7792 -1460.7162 PRESSURE: 2738 -1475.12 -11.084 6.75028 -11.084 -1426 53.583 6.75028 53.583 -1435.53 GPRESSURE: 2738 -1488.65 -9.50869 3.26583 -11.691 -1439.76 56.0702 6.79723 55.4212 -1449.05 ENERGY: 2738 3187.4820 4103.3031 5662.0488 12.8835 -110468.9084 6495.8955 0.0000 0.0000 0.0000 -91007.2955 0.0000 -91007.2955 -91007.2955 0.0000 -1445.5492 -1459.1556 389376.0663 -1445.5492 -1459.1556 PRESSURE: 2739 -1481.06 -7.32712 10.98 -7.32712 -1423.62 59.9373 10.98 59.9373 -1443.81 GPRESSURE: 2739 -1485.42 -6.98017 7.09294 -9.29594 -1432.67 61.6086 12.8071 62.9198 -1450.92 ENERGY: 2739 3194.0976 4100.6488 5661.8122 13.1179 -110475.0259 6500.1734 0.0000 0.0000 0.0000 -91005.1760 0.0000 -91005.1760 -91005.1760 0.0000 -1449.4958 -1456.3361 389376.0663 -1449.4958 -1456.3361 LINE MINIMIZER BRACKET: DX 0.000430704 0.000861408 DU -2.10994 2.11949 DUDX -7283.5 -2446.24 7232.99 PRESSURE: 2740 -1476.24 -10.1379 7.81227 -10.1379 -1425.08 55.18 7.81227 55.18 -1437.36 GPRESSURE: 2740 -1487.76 -8.87399 4.22364 -11.091 -1437.94 57.472 8.30004 57.3165 -1449.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2740 3188.5442 4102.4870 5661.9849 12.9330 -110470.4326 6496.9343 0.0000 0.0000 0.0000 -91007.5493 0.0000 -91007.5493 -91007.5493 0.0000 -1446.2239 -1458.4061 389376.0663 -1446.2239 -1458.4061 LINE MINIMIZER BRACKET: DX 0.000214726 0.000646682 DU -0.253732 2.37323 DUDX -2446.24 -33.9022 7232.99 PRESSURE: 2741 -1476.62 -9.83417 8.13641 -9.83417 -1424.86 55.6541 8.13641 55.6541 -1437.92 GPRESSURE: 2741 -1487.5 -8.66216 4.51565 -10.8896 -1437.41 57.8847 8.75593 57.876 -1449.65 ENERGY: 2741 3188.9405 4102.2613 5661.9663 12.9491 -110470.8915 6497.2507 0.0000 0.0000 0.0000 -91007.5237 0.0000 -91007.5237 -91007.5237 0.0000 -1446.4671 -1458.1856 389376.0663 -1446.4671 -1458.1856 LINE MINIMIZER BRACKET: DX 0.000214726 6.46682e-05 DU -0.253732 0.0255913 DUDX -2446.24 -33.9022 692.519 PRESSURE: 2742 -1476.27 -10.1077 7.84871 -10.1077 -1425.06 55.2276 7.84871 55.2276 -1437.42 GPRESSURE: 2742 -1487.73 -8.85308 4.25688 -11.0711 -1437.89 57.5142 8.34926 57.3726 -1449.54 ENERGY: 2742 3188.5822 4102.4640 5661.9830 12.9346 -110470.4815 6496.9659 0.0000 0.0000 0.0000 -91007.5518 0.0000 -91007.5518 -91007.5518 0.0000 -1446.2504 -1458.3870 389376.0663 -1446.2504 -1458.3870 LINE MINIMIZER BRACKET: DX 6.46682e-06 5.82014e-05 DU -0.00256555 0.0281568 DUDX -33.9022 38.7483 692.519 PRESSURE: 2743 -1476.27 -10.1141 7.84433 -10.1141 -1425.06 55.2244 7.84433 55.2244 -1437.41 GPRESSURE: 2743 -1487.73 -8.85856 4.25285 -11.0765 -1437.89 57.5113 8.34362 57.3686 -1449.54 ENERGY: 2743 3188.5784 4102.4663 5661.9832 12.9344 -110470.4740 6496.9627 0.0000 0.0000 0.0000 -91007.5490 0.0000 -91007.5490 -91007.5490 0.0000 -1446.2452 -1458.3863 389376.0663 -1446.2452 -1458.3863 LINE MINIMIZER BRACKET: DX 6.46682e-07 5.82014e-05 DU -0.00283123 0.0281568 DUDX 31.482 38.7483 692.519 PRESSURE: 2744 -1476.27 -10.1077 7.84871 -10.1077 -1425.06 55.2276 7.84871 55.2276 -1437.42 GPRESSURE: 2744 -1487.73 -8.85308 4.25688 -11.0711 -1437.89 57.5142 8.34927 57.3726 -1449.54 ENERGY: 2744 3188.5822 4102.4640 5661.9830 12.9346 -110470.4815 6496.9659 0.0000 0.0000 0.0000 -91007.5518 0.0000 -91007.5518 -91007.5518 0.0000 -1446.2504 -1458.3870 389376.0663 -1446.2504 -1458.3870 LINE MINIMIZER REDUCING GRADIENT FROM 10302.8 TO 10.3028 PRESSURE: 2745 -1482.36 -10.9016 5.59175 -10.9016 -1434.06 52.5092 5.59175 52.5092 -1441.88 GPRESSURE: 2745 -1485.62 -8.48899 2.76285 -11.184 -1438.05 55.2964 7.02287 54.9749 -1447.21 ENERGY: 2745 3189.5854 4100.1235 5661.8824 13.0023 -110474.4693 6498.5263 0.0000 0.0000 0.0000 -91011.3494 0.0000 -91011.3494 -91011.3494 0.0000 -1452.7671 -1456.9599 389376.0663 -1452.7671 -1456.9599 PRESSURE: 2746 -1489.31 -11.8085 3.35143 -11.8085 -1443.87 49.8173 3.35143 49.8173 -1447.07 GPRESSURE: 2746 -1483.73 -8.23133 1.29752 -11.4 -1438.4 53.0835 5.73089 52.5808 -1445.03 ENERGY: 2746 3191.8250 4098.1866 5661.7902 13.0779 -110478.5554 6500.1431 0.0000 0.0000 0.0000 -91013.5326 0.0000 -91013.5326 -91013.5326 0.0000 -1460.0839 -1455.7201 389376.0663 -1460.0839 -1455.7201 PRESSURE: 2747 -1505.32 -13.675 -1.09228 -13.675 -1465.5 44.6371 -1.09228 44.6371 -1459.17 GPRESSURE: 2747 -1480.21 -7.75002 -1.55124 -11.8675 -1439.21 48.7859 3.20081 47.933 -1440.68 ENERGY: 2747 3200.0206 4095.5253 5661.6313 13.2532 -110486.5671 6503.5492 0.0000 0.0000 0.0000 -91012.5874 0.0000 -91012.5874 -91012.5874 0.0000 -1476.6643 -1453.3673 389376.0663 -1476.6643 -1453.3673 LINE MINIMIZER BRACKET: DX 0.000456195 0.000912389 DU -2.18315 0.945135 DUDX -6559.34 -2809.03 4715.5 PRESSURE: 2748 -1494.81 -12.4779 1.73371 -12.4779 -1451.43 47.9305 1.73371 47.9305 -1451.2 GPRESSURE: 2748 -1482.39 -8.04578 0.255041 -11.5624 -1438.63 51.5308 4.80695 50.9017 -1443.42 ENERGY: 2748 3194.2438 4097.0269 5661.7283 13.1382 -110481.4807 6501.3605 0.0000 0.0000 0.0000 -91013.9831 0.0000 -91013.9831 -91013.9831 0.0000 -1465.8138 -1454.8161 389376.0663 -1465.8138 -1454.8161 LINE MINIMIZER BRACKET: DX 0.000333288 0.000579102 DU -0.450505 1.39564 DUDX -2809.03 -63.9967 4715.5 PRESSURE: 2749 -1495.83 -12.5863 1.45599 -12.5863 -1452.78 47.6126 1.45599 47.6126 -1451.96 GPRESSURE: 2749 -1482.19 -8.00372 0.0779567 -11.5837 -1438.69 51.2709 4.6508 50.6186 -1443.15 ENERGY: 2749 3194.7315 4096.8474 5661.7180 13.1491 -110481.9990 6501.5751 0.0000 0.0000 0.0000 -91013.9779 0.0000 -91013.9779 -91013.9779 0.0000 -1466.8576 -1454.6742 389376.0663 -1466.8576 -1454.6742 LINE MINIMIZER BRACKET: DX 0.000333288 5.79102e-05 DU -0.450505 0.0051883 DUDX -2809.03 -63.9967 413.325 PRESSURE: 2750 -1495.03 -12.5049 1.6755 -12.5049 -1451.71 47.8669 1.6755 47.8669 -1451.36 GPRESSURE: 2750 -1482.35 -8.04073 0.217701 -11.5716 -1438.65 51.4797 4.77478 50.8453 -1443.37 TIMING: 2750 CPU: 452.99, 0.159365/step Wall: 452.99, 0.159365/step, 0.055335 hours remaining, 2581.886719 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: 2750 3194.3437 4096.9889 5661.7261 13.1405 -110481.5921 6501.4051 0.0000 0.0000 0.0000 -91013.9877 0.0000 -91013.9877 -91013.9877 0.0000 -1466.0337 -1454.7903 389376.0663 -1466.0337 -1454.7903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750 LINE MINIMIZER BRACKET: DX 1.20649e-05 4.58453e-05 DU -0.00462001 0.00980831 DUDX -63.9967 35.3945 413.325 WRITING COORDINATES TO DCD FILE AT STEP 2750 WRITING COORDINATES TO RESTART FILE AT STEP 2750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2751 -1495.01 -12.5007 1.68244 -12.5007 -1451.68 47.8747 1.68244 47.8747 -1451.34 GPRESSURE: 2751 -1482.35 -8.03971 0.22275 -11.5693 -1438.65 51.4864 4.77917 50.8524 -1443.37 ENERGY: 2751 3194.3337 4096.9927 5661.7263 13.1402 -110481.5791 6501.4006 0.0000 0.0000 0.0000 -91013.9854 0.0000 -91013.9854 -91013.9854 0.0000 -1466.0098 -1454.7910 389376.0663 -1466.0098 -1454.7910 LINE MINIMIZER BRACKET: DX 1.20649e-06 4.58453e-05 DU -0.00225526 0.00980831 DUDX 25.4581 35.3945 413.325 PRESSURE: 2752 -1495.03 -12.5049 1.6755 -12.5049 -1451.71 47.8669 1.6755 47.8669 -1451.36 GPRESSURE: 2752 -1482.35 -8.04074 0.217707 -11.5716 -1438.65 51.4797 4.77478 50.8453 -1443.37 ENERGY: 2752 3194.3437 4096.9889 5661.7261 13.1405 -110481.5921 6501.4051 0.0000 0.0000 0.0000 -91013.9877 0.0000 -91013.9877 -91013.9877 0.0000 -1466.0337 -1454.7903 389376.0663 -1466.0337 -1454.7903 LINE MINIMIZER REDUCING GRADIENT FROM 10094.5 TO 10.0945 PRESSURE: 2753 -1498.4 -11.8378 3.45814 -11.8378 -1451.79 52.1877 3.45814 52.1877 -1453.35 GPRESSURE: 2753 -1484.74 -9.27157 2.10665 -12.747 -1438.34 54.8855 6.01617 53.2503 -1442.24 ENERGY: 2753 3194.5434 4094.4171 5661.6192 13.0712 -110484.1824 6503.0314 0.0000 0.0000 0.0000 -91017.5001 0.0000 -91017.5001 -91017.5001 0.0000 -1467.8456 -1455.1090 389376.0663 -1467.8456 -1455.1090 PRESSURE: 2754 -1502.48 -11.2322 5.24235 -11.2322 -1452.62 56.4968 5.24235 56.4968 -1456.01 GPRESSURE: 2754 -1487.26 -10.5444 4.01627 -13.9614 -1438.18 58.2584 7.27736 55.6339 -1441.25 ENERGY: 2754 3196.0776 4092.3038 5661.5206 13.0079 -110486.7934 6504.7100 0.0000 0.0000 0.0000 -91019.1734 0.0000 -91019.1734 -91019.1734 0.0000 -1470.3696 -1455.5634 389376.0663 -1470.3696 -1455.5634 PRESSURE: 2755 -1513.17 -10.4117 8.80037 -10.4117 -1456.67 65.2748 8.80037 65.2748 -1463.24 GPRESSURE: 2755 -1493.09 -13.4282 7.89299 -16.7271 -1438.41 65.1097 9.85435 60.5058 -1439.56 ENERGY: 2755 3203.1575 4089.4446 5661.3481 12.8993 -110492.2187 6508.2274 0.0000 0.0000 0.0000 -91017.1419 0.0000 -91017.1419 -91017.1419 0.0000 -1477.6932 -1457.0207 389376.0663 -1477.6932 -1457.0207 LINE MINIMIZER BRACKET: DX 0.000446576 0.000893153 DU -1.6733 2.03156 DUDX -5942.39 -1789.44 6523.32 PRESSURE: 2756 -1504.6 -11.0057 6.04232 -11.0057 -1453.26 58.4299 6.04232 58.4299 -1457.39 GPRESSURE: 2756 -1488.52 -11.1384 4.88079 -14.5301 -1438.19 59.7736 7.85514 56.7131 -1440.86 ENERGY: 2756 3197.1767 4091.5182 5661.4798 12.9820 -110487.9959 6505.4659 0.0000 0.0000 0.0000 -91019.3732 0.0000 -91019.3732 -91019.3732 0.0000 -1471.7527 -1455.8537 389376.0663 -1471.7527 -1455.8537 LINE MINIMIZER BRACKET: DX 0.000196633 0.00069652 DU -0.199805 2.23137 DUDX -1789.44 39.6416 6523.32 PRESSURE: 2757 -1504.38 -11.0308 5.97197 -11.0308 -1453.21 58.2401 5.97197 58.2401 -1457.24 GPRESSURE: 2757 -1488.39 -11.0819 4.80377 -14.476 -1438.2 59.6261 7.8073 56.6091 -1440.89 ENERGY: 2757 3197.0552 4091.5927 5661.4838 12.9845 -110487.8790 6505.3899 0.0000 0.0000 0.0000 -91019.3729 0.0000 -91019.3729 -91019.3729 0.0000 -1471.6118 -1455.8273 389376.0663 -1471.6118 -1455.8273 LINE MINIMIZER BRACKET: DX 1.96633e-05 0.00069652 DU -0.000328956 2.23137 DUDX -143.229 39.6416 6523.32 PRESSURE: 2758 -1504.53 -11.0091 6.01889 -11.0091 -1453.24 58.3635 6.01889 58.3635 -1457.33 GPRESSURE: 2758 -1488.47 -11.1132 4.85506 -14.5056 -1438.19 59.7219 7.83976 56.677 -1440.86 ENERGY: 2758 3197.1337 4091.5443 5661.4812 12.9829 -110487.9536 6505.4392 0.0000 0.0000 0.0000 -91019.3723 0.0000 -91019.3723 -91019.3723 0.0000 -1471.7017 -1455.8433 389376.0663 -1471.7017 -1455.8433 LINE MINIMIZER BRACKET: DX 6.91386e-06 0.00069652 DU -0.0009201 2.23137 DUDX -24.641 39.6416 6523.32 PRESSURE: 2759 -1504.59 -11.0065 6.03924 -11.0065 -1453.26 58.4223 6.03924 58.4223 -1457.39 GPRESSURE: 2759 -1488.51 -11.1359 4.87745 -14.5278 -1438.19 59.7677 7.85294 56.7089 -1440.86 ENERGY: 2759 3197.1718 4091.5212 5661.4800 12.9821 -110487.9910 6505.4629 0.0000 0.0000 0.0000 -91019.3732 0.0000 -91019.3732 -91019.3732 0.0000 -1471.7468 -1455.8525 389376.0663 -1471.7468 -1455.8525 LINE MINIMIZER BRACKET: DX 7.93404e-07 0.00069652 DU -8.01335e-05 2.23137 DUDX 32.2594 39.6416 6523.32 PRESSURE: 2760 -1504.6 -11.0057 6.04232 -11.0057 -1453.26 58.4299 6.04232 58.4299 -1457.39 GPRESSURE: 2760 -1488.52 -11.1384 4.88079 -14.5301 -1438.19 59.7736 7.85514 56.7131 -1440.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2760 3197.1767 4091.5182 5661.4798 12.9820 -110487.9959 6505.4659 0.0000 0.0000 0.0000 -91019.3732 0.0000 -91019.3732 -91019.3732 0.0000 -1471.7527 -1455.8537 389376.0663 -1471.7527 -1455.8537 LINE MINIMIZER REDUCING GRADIENT FROM 10587.7 TO 10.5877 PRESSURE: 2761 -1502.62 -11.0257 4.47417 -11.0257 -1454.39 57.4677 4.47417 57.4677 -1454.46 GPRESSURE: 2761 -1488.51 -11.6397 3.2546 -14.6754 -1442.57 58.6909 5.97762 55.102 -1441.38 ENERGY: 2761 3195.8794 4090.1162 5661.3869 12.8775 -110490.3192 6506.9890 0.0000 0.0000 0.0000 -91023.0703 0.0000 -91023.0703 -91023.0703 0.0000 -1470.4896 -1457.4864 389376.0663 -1470.4896 -1457.4864 PRESSURE: 2762 -1501.37 -11.0932 2.83467 -11.0932 -1456.14 56.4996 2.83467 56.4996 -1452.15 GPRESSURE: 2762 -1488.62 -12.1705 1.5799 -14.851 -1446.93 57.58 4.05073 53.471 -1441.97 ENERGY: 2762 3195.8102 4089.1277 5661.3039 12.7890 -110492.5951 6508.5654 0.0000 0.0000 0.0000 -91024.9990 0.0000 -91024.9990 -91024.9990 0.0000 -1469.8867 -1459.1750 389376.0663 -1469.8867 -1459.1750 PRESSURE: 2763 -1501.25 -11.3952 -0.34617 -11.3952 -1461.83 54.6503 -0.34617 54.6503 -1449.43 GPRESSURE: 2763 -1489.35 -13.3564 -1.61397 -15.3271 -1455.92 55.3783 0.345778 50.2402 -1443.37 ENERGY: 2763 3199.3561 4088.3973 5661.1680 12.6594 -110497.1816 6511.8817 0.0000 0.0000 0.0000 -91023.7190 0.0000 -91023.7190 -91023.7190 0.0000 -1470.8344 -1462.8805 389376.0663 -1470.8344 -1462.8805 LINE MINIMIZER BRACKET: DX 0.000426081 0.000852163 DU -1.92866 1.27997 DUDX -6558.27 -2523.59 5564.86 PRESSURE: 2764 -1500.99 -11.1867 1.84051 -11.1867 -1457.64 55.892 1.84051 55.892 -1451.07 GPRESSURE: 2764 -1488.77 -12.5473 0.573193 -15.0086 -1449.75 56.8714 2.88503 52.4405 -1442.42 ENERGY: 2764 3196.3930 4088.7196 5661.2570 12.7415 -110494.0527 6509.5812 0.0000 0.0000 0.0000 -91025.3603 0.0000 -91025.3603 -91025.3603 0.0000 -1469.8997 -1460.3135 389376.0663 -1469.8997 -1460.3135 LINE MINIMIZER BRACKET: DX 0.000267103 0.00058506 DU -0.361367 1.64134 DUDX -2523.59 8.60006 5564.86 LINE MINIMIZER REDUCING GRADIENT FROM 9457.37 TO 9.45737 PRESSURE: 2765 -1499.57 -9.84537 1.15861 -9.84537 -1452.96 56.7113 1.15861 56.7113 -1449.46 GPRESSURE: 2765 -1487.08 -11.5478 1.00594 -13.555 -1444.8 58.0226 3.37816 54.3095 -1440.62 ENERGY: 2765 3195.1829 4089.1561 5661.1689 12.7244 -110497.7293 6510.7151 0.0000 0.0000 0.0000 -91028.7819 0.0000 -91028.7819 -91028.7819 0.0000 -1467.3296 -1457.4980 389376.0663 -1467.3296 -1457.4980 PRESSURE: 2766 -1498.74 -8.51424 0.439969 -8.51424 -1448.95 57.6021 0.439969 57.6021 -1448.43 GPRESSURE: 2766 -1485.41 -10.5404 1.4286 -12.1003 -1439.99 59.2254 3.84834 56.2361 -1438.89 ENERGY: 2766 3195.0568 4089.9316 5661.0889 12.7176 -110501.3873 6511.8926 0.0000 0.0000 0.0000 -91030.6998 0.0000 -91030.6998 -91030.6998 0.0000 -1465.3739 -1454.7633 389376.0663 -1465.3739 -1454.7633 PRESSURE: 2767 -1499.19 -5.98035 -0.97487 -5.98035 -1442.97 59.3481 -0.97487 59.3481 -1448.07 GPRESSURE: 2767 -1482.52 -8.61019 2.33955 -9.2725 -1430.71 61.5469 4.85807 60.0168 -1435.63 ENERGY: 2767 3198.0585 4092.4958 5660.9532 12.7351 -110508.7534 6514.3805 0.0000 0.0000 0.0000 -91030.1302 0.0000 -91030.1302 -91030.1302 0.0000 -1463.4103 -1449.6203 389376.0663 -1463.4103 -1449.6203 LINE MINIMIZER BRACKET: DX 0.000441851 0.000883701 DU -1.91795 0.569592 DUDX -6108.12 -2758.56 3944.69 PRESSURE: 2768 -1498.6 -7.44052 -0.143533 -7.44052 -1446.19 58.308 -0.143533 58.308 -1447.96 GPRESSURE: 2768 -1484.18 -9.71858 1.77966 -10.9171 -1436.16 60.1736 4.23825 57.7707 -1437.49 ENERGY: 2768 3195.7503 4090.8083 5661.0299 12.7197 -110504.3519 6512.8794 0.0000 0.0000 0.0000 -91031.1642 0.0000 -91031.1642 -91031.1642 0.0000 -1464.2525 -1452.6118 389376.0663 -1464.2525 -1452.6118 LINE MINIMIZER BRACKET: DX 0.000358164 0.000525537 DU -0.464389 1.03398 DUDX -2758.56 -42.3416 3944.69 PRESSURE: 2769 -1498.62 -7.29754 -0.21912 -7.29754 -1445.83 58.4085 -0.21912 58.4085 -1447.93 GPRESSURE: 2769 -1484.02 -9.61128 1.84151 -10.7566 -1435.61 60.3073 4.30729 57.9919 -1437.29 ENERGY: 2769 3195.9121 4090.9556 5661.0217 12.7206 -110504.7926 6513.0266 0.0000 0.0000 0.0000 -91031.1560 0.0000 -91031.1560 -91031.1560 0.0000 -1464.1286 -1452.3073 389376.0663 -1464.1286 -1452.3073 LINE MINIMIZER BRACKET: DX 0.000358164 5.25537e-05 DU -0.464389 0.00822238 DUDX -2758.56 -42.3416 356.341 PRESSURE: 2770 -1498.61 -7.42772 -0.146774 -7.42772 -1446.15 58.3208 -0.146774 58.3208 -1447.96 GPRESSURE: 2770 -1484.17 -9.70946 1.79138 -10.9023 -1436.1 60.1897 4.25013 57.7964 -1437.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2770 3195.7668 4090.8238 5661.0291 12.7198 -110504.3976 6512.8950 0.0000 0.0000 0.0000 -91031.1632 0.0000 -91031.1632 -91031.1632 0.0000 -1464.2377 -1452.5781 389376.0663 -1464.2377 -1452.5781 LINE MINIMIZER BRACKET: DX 0.000358164 5.59665e-06 DU -0.464389 0.00106361 DUDX -2758.56 -42.3416 0.107991 LINE MINIMIZER REDUCING GRADIENT FROM 9835.23 TO 9.83523 PRESSURE: 2771 -1496.06 -12.0205 0.452101 -12.0205 -1449.38 58.8986 0.452101 58.8986 -1446.62 GPRESSURE: 2771 -1481.83 -13.2707 2.27052 -13.901 -1438.37 61.2797 3.9738 58.7659 -1436.04 ENERGY: 2771 3194.8330 4092.4747 5660.9361 12.7179 -110509.7173 6514.2187 0.0000 0.0000 0.0000 -91034.5369 0.0000 -91034.5369 -91034.5369 0.0000 -1464.0203 -1452.0803 389376.0663 -1464.0203 -1452.0803 PRESSURE: 2772 -1494.19 -16.7406 1.01123 -16.7406 -1453.34 59.5428 1.01123 59.5428 -1445.85 GPRESSURE: 2772 -1479.59 -16.9469 2.72351 -17.0085 -1440.79 62.4218 3.66854 59.7909 -1434.66 ENERGY: 2772 3195.0814 4094.4608 5660.8492 12.7183 -110515.0373 6515.5877 0.0000 0.0000 0.0000 -91036.3399 0.0000 -91036.3399 -91036.3399 0.0000 -1464.4568 -1451.6791 389376.0663 -1464.4568 -1451.6791 PRESSURE: 2773 -1492.55 -26.4975 2.21267 -26.4975 -1463.19 61.0105 2.21267 61.0105 -1446 GPRESSURE: 2773 -1475.48 -24.5781 3.75994 -23.513 -1445.86 64.8538 3.17147 61.9881 -1432.01 ENERGY: 2773 3199.1255 4099.4412 5660.6942 12.7259 -110525.6334 6518.4649 0.0000 0.0000 0.0000 -91035.1817 0.0000 -91035.1817 -91035.1817 0.0000 -1467.2450 -1451.1202 389376.0663 -1467.2450 -1451.1202 LINE MINIMIZER BRACKET: DX 0.000422007 0.000844013 DU -1.80299 1.15822 DUDX -6130.16 -2420.86 5013.11 PRESSURE: 2774 -1493.33 -19.8172 1.3823 -19.8172 -1456.22 59.9694 1.3823 59.9694 -1445.6 GPRESSURE: 2774 -1478.19 -19.3496 3.03403 -19.054 -1442.39 63.1601 3.49063 60.4546 -1433.75 ENERGY: 2774 3195.8580 4095.9039 5660.7971 12.7197 -110518.4057 6516.4855 0.0000 0.0000 0.0000 -91036.6415 0.0000 -91036.6415 -91036.6415 0.0000 -1465.0500 -1451.4457 389376.0663 -1465.0500 -1451.4457 LINE MINIMIZER BRACKET: DX 0.000269334 0.000574679 DU -0.301633 1.45985 DUDX -2420.86 -50.977 5013.11 PRESSURE: 2775 -1493.21 -20.4719 1.47664 -20.4719 -1456.85 60.0628 1.47664 60.0628 -1445.58 GPRESSURE: 2775 -1477.93 -19.8599 3.1185 -19.4874 -1442.73 63.3194 3.46924 60.5986 -1433.56 ENERGY: 2775 3196.0861 4096.2295 5660.7863 12.7202 -110519.1286 6516.6795 0.0000 0.0000 0.0000 -91036.6271 0.0000 -91036.6271 -91036.6271 0.0000 -1465.2152 -1451.4053 389376.0663 -1465.2152 -1451.4053 LINE MINIMIZER BRACKET: DX 0.000269334 5.74679e-05 DU -0.301633 0.0144074 DUDX -2420.86 -50.977 454.883 PRESSURE: 2776 -1493.31 -19.8833 1.3924 -19.8833 -1456.28 59.9792 1.3924 59.9792 -1445.6 GPRESSURE: 2776 -1478.16 -19.402 3.04311 -19.098 -1442.42 63.177 3.48951 60.4694 -1433.73 ENERGY: 2776 3195.8798 4095.9361 5660.7960 12.7198 -110518.4739 6516.5048 0.0000 0.0000 0.0000 -91036.6373 0.0000 -91036.6373 -91036.6373 0.0000 -1465.0619 -1451.4376 389376.0663 -1465.0619 -1451.4376 LINE MINIMIZER BRACKET: DX 0.000269334 5.74679e-06 DU -0.301633 0.00421512 DUDX -2420.86 -50.977 -0.372992 PRESSURE: 2777 -1493.33 -19.8172 1.3823 -19.8172 -1456.22 59.9694 1.3823 59.9694 -1445.6 GPRESSURE: 2777 -1478.19 -19.3496 3.03402 -19.054 -1442.39 63.1601 3.49063 60.4546 -1433.75 ENERGY: 2777 3195.8580 4095.9039 5660.7971 12.7197 -110518.4057 6516.4855 0.0000 0.0000 0.0000 -91036.6415 0.0000 -91036.6415 -91036.6415 0.0000 -1465.0500 -1451.4457 389376.0663 -1465.0500 -1451.4457 LINE MINIMIZER REDUCING GRADIENT FROM 10229.6 TO 10.2296 PRESSURE: 2778 -1486.61 -15.9059 1.85113 -15.9059 -1447.08 58.3258 1.85113 58.3258 -1438.15 GPRESSURE: 2778 -1478.08 -16.3222 2.21626 -15.6753 -1440.7 61.0338 2.15906 58.0396 -1431.53 ENERGY: 2778 3194.2611 4097.4021 5660.6641 12.7181 -110522.6661 6517.6589 0.0000 0.0000 0.0000 -91039.9618 0.0000 -91039.9618 -91039.9618 0.0000 -1457.2807 -1450.1030 389376.0663 -1457.2807 -1450.1030 PRESSURE: 2779 -1480.47 -12.0521 2.25877 -12.0521 -1438.64 56.7879 2.25877 56.7879 -1431.38 GPRESSURE: 2779 -1477.96 -13.3373 1.3572 -12.3358 -1439.11 58.9979 0.789636 55.7205 -1429.45 ENERGY: 2779 3193.9467 4099.2195 5660.5378 12.7200 -110526.8924 6518.8776 0.0000 0.0000 0.0000 -91041.5907 0.0000 -91041.5907 -91041.5907 0.0000 -1450.1627 -1448.8384 389376.0663 -1450.1627 -1448.8384 PRESSURE: 2780 -1470.51 -4.59717 3.1305 -4.59717 -1424.34 53.7449 3.1305 53.7449 -1419.71 GPRESSURE: 2780 -1478.28 -7.58137 -0.245041 -5.88663 -1436.72 54.9111 -1.83645 51.0863 -1425.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2780 3197.1676 4103.8108 5660.3056 12.7341 -110535.5555 6521.4536 0.0000 0.0000 0.0000 -91040.0839 0.0000 -91040.0839 -91040.0839 0.0000 -1438.1904 -1446.8526 389376.0663 -1438.1904 -1446.8526 LINE MINIMIZER BRACKET: DX 0.000407171 0.000814342 DU -1.62889 1.50684 DUDX -6181.65 -2131.72 5979.54 PRESSURE: 2781 -1477.47 -10.0131 2.48213 -10.0131 -1434.56 55.9693 2.48213 55.9693 -1428.01 GPRESSURE: 2781 -1477.93 -11.7565 0.912302 -10.5728 -1438.45 57.9034 0.0662407 54.4794 -1428.38 ENERGY: 2781 3194.3056 4100.3236 5660.4730 12.7224 -110529.2020 6519.5488 0.0000 0.0000 0.0000 -91041.8287 0.0000 -91041.8287 -91041.8287 0.0000 -1446.6806 -1448.2546 389376.0663 -1446.6806 -1448.2546 LINE MINIMIZER BRACKET: DX 0.000217969 0.000596373 DU -0.237928 1.74477 DUDX -2131.72 37.7009 5979.54 PRESSURE: 2782 -1477.75 -10.211 2.46938 -10.211 -1434.97 56.0571 2.46938 56.0571 -1428.34 GPRESSURE: 2782 -1477.93 -11.9082 0.966063 -10.744 -1438.53 58.02 0.147452 54.6092 -1428.48 ENERGY: 2782 3194.2532 4100.2090 5660.4794 12.7221 -110528.9723 6519.4811 0.0000 0.0000 0.0000 -91041.8274 0.0000 -91041.8274 -91041.8274 0.0000 -1447.0211 -1448.3126 389376.0663 -1447.0211 -1448.3126 LINE MINIMIZER BRACKET: DX 2.17969e-05 0.000596373 DU -0.00121854 1.74477 DUDX -179.253 37.7009 5979.54 PRESSURE: 2783 -1477.52 -10.0528 2.47873 -10.0528 -1434.65 55.9829 2.47873 55.9829 -1428.07 GPRESSURE: 2783 -1477.93 -11.7869 0.92201 -10.607 -1438.47 57.9228 0.082241 54.5012 -1428.39 ENERGY: 2783 3194.2947 4100.3004 5660.4743 12.7223 -110529.1526 6519.5352 0.0000 0.0000 0.0000 -91041.8256 0.0000 -91041.8256 -91041.8256 0.0000 -1446.7459 -1448.2632 389376.0663 -1446.7459 -1448.2632 LINE MINIMIZER BRACKET: DX 4.38953e-06 0.000596373 DU -0.00302414 1.74477 DUDX -5.99775 37.7009 5979.54 LINE MINIMIZER REDUCING GRADIENT FROM 9359.73 TO 9.35973 PRESSURE: 2784 -1471.65 -10.4553 5.10111 -10.4553 -1428 56.8922 5.10111 56.8922 -1425.37 GPRESSURE: 2784 -1478.98 -13.5372 3.51116 -12.2162 -1438.89 58.3629 2.6555 55.4218 -1429.97 ENERGY: 2784 3191.8774 4101.4752 5660.3955 12.7639 -110531.9610 6520.4199 0.0000 0.0000 0.0000 -91045.0291 0.0000 -91045.0291 -91045.0291 0.0000 -1441.6723 -1449.2789 389376.0663 -1441.6723 -1449.2789 PRESSURE: 2785 -1466.5 -10.8686 7.74109 -10.8686 -1422.02 57.783 7.74109 57.783 -1423.16 GPRESSURE: 2785 -1480.21 -15.2885 6.12309 -13.8164 -1439.45 58.7757 5.25729 56.3174 -1431.53 ENERGY: 2785 3190.5966 4102.9145 5660.3244 12.8170 -110534.7711 6521.3470 0.0000 0.0000 0.0000 -91046.7716 0.0000 -91046.7716 -91046.7716 0.0000 -1437.2271 -1450.3944 389376.0663 -1437.2271 -1450.3944 PRESSURE: 2786 -1458.15 -11.8938 13.1697 -11.8938 -1411.93 59.8302 13.1697 59.8302 -1420.59 GPRESSURE: 2786 -1482.98 -18.9392 11.5207 -17.1709 -1440.8 59.8302 10.6198 58.3466 -1434.99 ENERGY: 2786 3191.4452 4106.5876 5660.2052 12.9585 -110540.4007 6523.3314 0.0000 0.0000 0.0000 -91045.8728 0.0000 -91045.8728 -91045.8728 0.0000 -1430.2246 -1452.9221 389376.0663 -1430.2246 -1452.9221 LINE MINIMIZER BRACKET: DX 0.000416392 0.000832784 DU -1.7425 0.898784 DUDX -5873.76 -2384.7 4604.7 PRESSURE: 2787 -1463.33 -11.2152 9.63351 -11.2152 -1418.27 58.5065 9.63351 58.5065 -1422.04 GPRESSURE: 2787 -1481.12 -16.5469 8.00369 -14.9732 -1439.87 59.1626 7.12354 57.0393 -1432.71 ENERGY: 2787 3190.3754 4104.0592 5660.2799 12.8605 -110536.7234 6522.0102 0.0000 0.0000 0.0000 -91047.1382 0.0000 -91047.1382 -91047.1382 0.0000 -1434.5485 -1451.2348 389376.0663 -1434.5485 -1451.2348 LINE MINIMIZER BRACKET: DX 0.000286658 0.000546126 DU -0.366593 1.26538 DUDX -2384.7 19.099 4604.7 PRESSURE: 2788 -1463.66 -11.1812 9.43488 -11.1812 -1418.66 58.4287 9.43488 58.4287 -1422.15 GPRESSURE: 2788 -1481.05 -16.4231 7.80579 -14.8589 -1439.86 59.1179 6.92752 56.9605 -1432.6 ENERGY: 2788 3190.3733 4103.9391 5660.2842 12.8559 -110536.5475 6521.9430 0.0000 0.0000 0.0000 -91047.1521 0.0000 -91047.1521 -91047.1521 0.0000 -1434.8221 -1451.1680 389376.0663 -1434.8221 -1451.1680 LINE MINIMIZER BRACKET: DX 0.000257992 2.86658e-05 DU -0.380509 0.0139151 DUDX -2384.7 -221.336 19.099 PRESSURE: 2789 -1463.61 -11.1797 9.46624 -11.1797 -1418.59 58.4406 9.46624 58.4406 -1422.13 GPRESSURE: 2789 -1481.06 -16.4359 7.8371 -14.87 -1439.85 59.1247 6.95827 56.9722 -1432.62 ENERGY: 2789 3190.3733 4103.9578 5660.2835 12.8566 -110536.5731 6521.9535 0.0000 0.0000 0.0000 -91047.1484 0.0000 -91047.1484 -91047.1484 0.0000 -1434.7772 -1451.1764 389376.0663 -1434.7772 -1451.1764 LINE MINIMIZER BRACKET: DX 0.000257992 4.48863e-06 DU -0.380509 0.00371793 DUDX -2384.7 -221.336 -183.719 PRESSURE: 2790 -1463.66 -11.1812 9.43488 -11.1812 -1418.66 58.4287 9.43488 58.4287 -1422.15 GPRESSURE: 2790 -1481.05 -16.4231 7.80578 -14.8589 -1439.86 59.1179 6.92752 56.9605 -1432.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2790 3190.3733 4103.9391 5660.2842 12.8559 -110536.5475 6521.9430 0.0000 0.0000 0.0000 -91047.1521 0.0000 -91047.1521 -91047.1521 0.0000 -1434.8221 -1451.1680 389376.0663 -1434.8221 -1451.1680 LINE MINIMIZER REDUCING GRADIENT FROM 8472.83 TO 8.47283 PRESSURE: 2791 -1461.89 -11.7941 6.97817 -11.7941 -1419.27 56.036 6.97817 56.036 -1419.37 GPRESSURE: 2791 -1478.64 -16.1463 5.93197 -14.0296 -1437.86 57.3812 4.71593 55.6668 -1428.87 ENERGY: 2791 3189.4463 4103.9114 5660.2706 12.8752 -110539.2924 6522.7059 0.0000 0.0000 0.0000 -91050.0830 0.0000 -91050.0830 -91050.0830 0.0000 -1433.5103 -1448.4569 389376.0663 -1433.5103 -1448.4569 PRESSURE: 2792 -1460.74 -12.4815 4.56608 -12.4815 -1420.57 53.6544 4.56608 53.6544 -1417.13 GPRESSURE: 2792 -1476.36 -15.9384 4.11498 -13.2613 -1436.08 55.6423 2.56359 54.373 -1425.23 ENERGY: 2792 3189.6128 4104.1457 5660.2639 12.9043 -110542.0903 6523.5078 0.0000 0.0000 0.0000 -91051.6559 0.0000 -91051.6559 -91051.6559 0.0000 -1432.8116 -1445.8898 389376.0663 -1432.8116 -1445.8898 PRESSURE: 2793 -1460.18 -14.0869 -0.251194 -14.0869 -1424.85 48.9568 -0.251194 48.9568 -1414.18 GPRESSURE: 2793 -1472.12 -15.7072 0.537182 -11.9244 -1432.71 52.1985 -1.68753 51.8302 -1418.18 ENERGY: 2793 3193.2273 4105.4005 5660.2712 12.9911 -110547.6601 6525.2310 0.0000 0.0000 0.0000 -91050.5391 0.0000 -91050.5391 -91050.5391 0.0000 -1433.0697 -1441.0018 389376.0663 -1433.0697 -1441.0018 LINE MINIMIZER BRACKET: DX 0.000430893 0.000861786 DU -1.57287 1.11679 DUDX -5223.51 -1972.33 4538.81 PRESSURE: 2794 -1460.32 -12.9183 3.10471 -12.9183 -1421.61 52.2309 3.10471 52.2309 -1416.02 GPRESSURE: 2794 -1475.03 -15.8268 3.01968 -12.814 -1435.01 54.6035 1.26925 53.6052 -1423.07 ENERGY: 2794 3190.2424 4104.4139 5660.2632 12.9264 -110543.7652 6524.0108 0.0000 0.0000 0.0000 -91051.9085 0.0000 -91051.9085 -91051.9085 0.0000 -1432.6477 -1444.3720 389376.0663 -1432.6477 -1444.3720 LINE MINIMIZER BRACKET: DX 0.000260038 0.000601748 DU -0.252627 1.36942 DUDX -1972.33 -8.92396 4538.81 PRESSURE: 2795 -1460.26 -13.0369 2.75697 -13.0369 -1421.87 51.9027 2.75697 51.9027 -1415.78 GPRESSURE: 2795 -1474.75 -15.817 2.75826 -12.7281 -1434.77 54.3636 0.960635 53.4279 -1422.56 ENERGY: 2795 3190.4449 4104.4895 5660.2634 12.9320 -110544.1517 6524.1293 0.0000 0.0000 0.0000 -91051.8926 0.0000 -91051.8926 -91051.8926 0.0000 -1432.6378 -1444.0242 389376.0663 -1432.6378 -1444.0242 LINE MINIMIZER BRACKET: DX 0.000260038 6.01748e-05 DU -0.252627 0.0158961 DUDX -1972.33 -8.92396 445.527 PRESSURE: 2796 -1460.32 -12.9356 3.07025 -12.9356 -1421.64 52.1971 3.07025 52.1971 -1416 GPRESSURE: 2796 -1475.01 -15.8309 2.99419 -12.8107 -1435 54.5786 1.23912 53.5865 -1423.02 ENERGY: 2796 3190.2617 4104.4212 5660.2632 12.9270 -110543.8107 6524.0227 0.0000 0.0000 0.0000 -91051.9150 0.0000 -91051.9150 -91051.9150 0.0000 -1432.6530 -1444.3438 389376.0663 -1432.6530 -1444.3438 LINE MINIMIZER BRACKET: DX 6.01748e-06 5.41574e-05 DU -0.006471 0.0223671 DUDX -8.92396 36.5288 445.527 PRESSURE: 2797 -1460.32 -12.9331 3.07392 -12.9331 -1421.64 52.2006 3.07392 52.2006 -1416.01 GPRESSURE: 2797 -1475.01 -15.8298 2.99687 -12.8103 -1435 54.581 1.24221 53.5885 -1423.03 ENERGY: 2797 3190.2598 4104.4205 5660.2632 12.9269 -110543.8062 6524.0215 0.0000 0.0000 0.0000 -91051.9144 0.0000 -91051.9144 -91051.9144 0.0000 -1432.6525 -1444.3468 389376.0663 -1432.6525 -1444.3468 LINE MINIMIZER BRACKET: DX 6.01748e-07 5.41574e-05 DU -0.000600352 0.0223671 DUDX 31.9863 36.5288 445.527 PRESSURE: 2798 -1460.32 -12.9356 3.07025 -12.9356 -1421.64 52.1971 3.07025 52.1971 -1416 GPRESSURE: 2798 -1475.01 -15.8309 2.9942 -12.8107 -1435 54.5786 1.23912 53.5865 -1423.02 ENERGY: 2798 3190.2617 4104.4212 5660.2632 12.9270 -110543.8107 6524.0227 0.0000 0.0000 0.0000 -91051.9150 0.0000 -91051.9150 -91051.9150 0.0000 -1432.6530 -1444.3438 389376.0663 -1432.6530 -1444.3438 LINE MINIMIZER REDUCING GRADIENT FROM 9222.93 TO 9.22293 PRESSURE: 2799 -1466.11 -15.1894 4.84408 -15.1894 -1424.21 54.631 4.84408 54.631 -1416.49 GPRESSURE: 2799 -1477.09 -17.0303 4.42126 -13.7142 -1433.09 56.9845 2.32245 56.1164 -1421.26 ENERGY: 2799 3190.7398 4103.2866 5660.2244 12.8866 -110546.9751 6524.8840 0.0000 0.0000 0.0000 -91054.9536 0.0000 -91054.9536 -91054.9536 0.0000 -1435.6051 -1443.8152 389376.0663 -1435.6051 -1443.8152 PRESSURE: 2800 -1472.49 -17.5197 6.67801 -17.5197 -1427.43 57.126 6.67801 57.126 -1417.49 GPRESSURE: 2800 -1479.22 -18.2933 5.91763 -14.6763 -1431.3 59.4314 3.47872 58.6946 -1419.51 TIMING: 2800 CPU: 460.904, 0.158269/step Wall: 460.904, 0.158269/step, 0.0527563 hours remaining, 2581.718750 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: 2800 3192.1924 4102.4450 5660.1911 12.8495 -110550.1286 6525.7873 0.0000 0.0000 0.0000 -91056.6633 0.0000 -91056.6633 -91056.6633 0.0000 -1439.1352 -1443.3452 389376.0663 -1439.1352 -1443.3452 PRESSURE: 2801 -1487.17 -22.2897 10.2735 -22.2897 -1435.63 62.1311 10.2735 62.1311 -1421.16 GPRESSURE: 2801 -1483.81 -20.8883 8.87269 -16.6766 -1427.91 64.3099 5.73822 63.8249 -1416.2 ENERGY: 2801 3198.0252 4101.6392 5660.1406 12.7848 -110556.4624 6527.7232 0.0000 0.0000 0.0000 -91056.1494 0.0000 -91056.1494 -91056.1494 0.0000 -1447.9866 -1442.6406 389376.0663 -1447.9866 -1442.6406 LINE MINIMIZER BRACKET: DX 0.000397557 0.000795114 DU -1.70964 0.513865 DUDX -5944.55 -2662.64 3915.42 PRESSURE: 2802 -1478.08 -19.3923 8.08166 -19.3923 -1430.5 59.1653 8.08166 59.1653 -1418.71 GPRESSURE: 2802 -1481.01 -19.2989 7.06035 -15.4414 -1429.96 61.4295 4.34073 60.7901 -1418.16 ENERGY: 2802 3194.0694 4101.9803 5660.1682 12.8219 -110552.6937 6526.5452 0.0000 0.0000 0.0000 -91057.1086 0.0000 -91057.1086 -91057.1086 0.0000 -1442.4304 -1443.0440 389376.0663 -1442.4304 -1443.0440 LINE MINIMIZER BRACKET: DX 0.000319908 0.000475205 DU -0.445355 0.95922 DUDX -2662.64 -18.5878 3915.42 PRESSURE: 2803 -1478.93 -19.675 8.31274 -19.675 -1430.93 59.4598 8.31274 59.4598 -1418.89 GPRESSURE: 2803 -1481.27 -19.4513 7.25306 -15.5582 -1429.71 61.7159 4.48997 61.092 -1417.94 ENERGY: 2803 3194.4022 4101.9274 5660.1651 12.8180 -110553.0404 6526.6602 0.0000 0.0000 0.0000 -91057.0675 0.0000 -91057.0675 -91057.0675 0.0000 -1442.9183 -1442.9697 389376.0663 -1442.9183 -1442.9697 LINE MINIMIZER BRACKET: DX 0.000319908 4.75205e-05 DU -0.445355 0.0410718 DUDX -2662.64 -18.5878 374.513 PRESSURE: 2804 -1478.18 -19.418 8.09897 -19.418 -1430.54 59.1922 8.09897 59.1922 -1418.73 GPRESSURE: 2804 -1481.05 -19.3118 7.07361 -15.4503 -1429.93 61.4559 4.34982 60.8175 -1418.14 ENERGY: 2804 3194.1021 4101.9748 5660.1679 12.8215 -110552.7328 6526.5567 0.0000 0.0000 0.0000 -91057.1098 0.0000 -91057.1098 -91057.1098 0.0000 -1442.4832 -1443.0409 389376.0663 -1442.4832 -1443.0409 LINE MINIMIZER BRACKET: DX 4.75205e-06 4.27685e-05 DU -0.00119335 0.0422652 DUDX -18.5878 20.7604 374.513 PRESSURE: 2805 -1478.17 -19.4154 8.09767 -19.4154 -1430.53 59.1891 8.09767 59.1891 -1418.73 GPRESSURE: 2805 -1481.05 -19.3103 7.07268 -15.4493 -1429.93 61.4529 4.34943 60.8144 -1418.14 ENERGY: 2805 3194.0988 4101.9754 5660.1679 12.8216 -110552.7283 6526.5555 0.0000 0.0000 0.0000 -91057.1091 0.0000 -91057.1091 -91057.1091 0.0000 -1442.4774 -1443.0407 389376.0663 -1442.4774 -1443.0407 LINE MINIMIZER BRACKET: DX 4.75205e-07 4.27685e-05 DU -0.000659992 0.0422652 DUDX 16.8284 20.7604 374.513 PRESSURE: 2806 -1478.18 -19.418 8.09897 -19.418 -1430.54 59.1922 8.09897 59.1922 -1418.73 GPRESSURE: 2806 -1481.05 -19.3118 7.07361 -15.4503 -1429.93 61.4559 4.34982 60.8175 -1418.14 ENERGY: 2806 3194.1021 4101.9748 5660.1679 12.8215 -110552.7328 6526.5567 0.0000 0.0000 0.0000 -91057.1098 0.0000 -91057.1098 -91057.1098 0.0000 -1442.4832 -1443.0409 389376.0663 -1442.4832 -1443.0409 LINE MINIMIZER REDUCING GRADIENT FROM 8978.86 TO 8.97886 PRESSURE: 2807 -1479.75 -17.0563 6.63223 -17.0563 -1433.33 58.2443 6.63223 58.2443 -1423.33 GPRESSURE: 2807 -1480.75 -16.6364 5.8727 -13.2067 -1430.27 59.7056 3.21693 59.3882 -1421.19 ENERGY: 2807 3194.2011 4100.1661 5660.0651 12.7818 -110554.6021 6527.3009 0.0000 0.0000 0.0000 -91060.0870 0.0000 -91060.0870 -91060.0870 0.0000 -1445.4737 -1444.0703 389376.0663 -1445.4737 -1444.0703 PRESSURE: 2808 -1481.98 -14.7297 5.10422 -14.7297 -1436.73 57.2723 5.10422 57.2723 -1428.5 GPRESSURE: 2808 -1480.58 -13.9857 4.61277 -10.9862 -1430.68 57.9147 2.0241 57.9192 -1424.32 ENERGY: 2808 3195.1200 4098.6307 5659.9680 12.7476 -110556.5207 6528.0881 0.0000 0.0000 0.0000 -91061.9663 0.0000 -91061.9663 -91061.9663 0.0000 -1449.0703 -1445.1897 389376.0663 -1449.0703 -1445.1897 PRESSURE: 2809 -1488.16 -10.1459 2.09353 -10.1459 -1445.35 55.4618 2.09353 55.4618 -1440.41 GPRESSURE: 2809 -1480.38 -8.7145 2.15049 -6.58448 -1431.77 54.4245 -0.31252 55.0716 -1430.67 ENERGY: 2809 3199.4198 4096.3829 5659.7906 12.6959 -110560.3990 6529.7946 0.0000 0.0000 0.0000 -91062.3152 0.0000 -91062.3152 -91062.3152 0.0000 -1457.9738 -1447.6048 389376.0663 -1457.9738 -1447.6048 PRESSURE: 2810 -1507.79 -1.51512 -3.77862 -1.51512 -1469.41 51.997 -3.77862 51.997 -1470.44 GPRESSURE: 2810 -1480.89 1.42351 -2.58937 1.81269 -1434.49 47.3815 -4.80334 49.3546 -1443.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2810 3217.8975 4095.2023 5659.5032 12.6601 -110568.2602 6533.7640 0.0000 0.0000 0.0000 -91049.2331 0.0000 -91049.2331 -91049.2331 0.0000 -1482.5463 -1453.0321 389376.0663 -1482.5463 -1453.0321 LINE MINIMIZER BRACKET: DX 0.000795016 0.00159003 DU -0.348971 13.0821 DUDX -3285.38 2433.19 13973.5 PRESSURE: 2811 -1485.21 -12.0639 3.35153 -12.0639 -1441.41 56.1915 3.35153 56.1915 -1435.05 GPRESSURE: 2811 -1480.39 -10.9312 3.17344 -8.42818 -1431.28 55.8747 0.658256 56.2471 -1427.9 ENERGY: 2811 3197.1975 4097.2008 5659.8630 12.7151 -110558.7174 6529.0499 0.0000 0.0000 0.0000 -91062.6911 0.0000 -91062.6911 -91062.6911 0.0000 -1453.8924 -1446.5224 389376.0663 -1453.8924 -1446.5224 LINE MINIMIZER BRACKET: DX 0.000458259 0.000336757 DU -0.724872 0.375902 DUDX -3285.38 7.3598 2433.19 LINE MINIMIZER REDUCING GRADIENT FROM 9175.78 TO 9.17578 PRESSURE: 2812 -1488.94 -12.926 6.97098 -12.926 -1441.96 55.3138 6.97098 55.3138 -1435.47 GPRESSURE: 2812 -1483.89 -15.857 7.35697 -14.0323 -1432.28 55.4779 5.67083 55.9982 -1426.25 ENERGY: 2812 3197.1575 4092.8521 5659.7114 12.6731 -110560.4063 6530.8653 0.0000 0.0000 0.0000 -91067.1469 0.0000 -91067.1469 -91067.1469 0.0000 -1455.4580 -1447.4754 389376.0663 -1455.4580 -1447.4754 PRESSURE: 2813 -1495.38 -13.9882 10.5917 -13.9882 -1444.97 54.4784 10.5917 54.4784 -1438.01 GPRESSURE: 2813 -1487.96 -20.9038 11.5928 -19.7518 -1433.66 55.0574 10.7196 55.7395 -1424.78 ENERGY: 2813 3200.8271 4089.8125 5659.5870 12.6702 -110562.2157 6532.8585 0.0000 0.0000 0.0000 -91066.4603 0.0000 -91066.4603 -91066.4603 0.0000 -1459.4565 -1448.7984 389376.0663 -1459.4565 -1448.7984 LINE MINIMIZER BRACKET: DX 0.000772086 0.000772086 DU -4.45577 0.686575 DUDX -9175.78 -2449.36 4285.02 PRESSURE: 2814 -1491.06 -13.2648 8.33203 -13.2648 -1442.78 55.0315 8.33203 55.0315 -1436.14 GPRESSURE: 2814 -1485.39 -17.6679 8.94063 -16.0907 -1432.74 55.3569 7.54842 55.9323 -1425.68 ENERGY: 2814 3198.0722 4091.5859 5659.6626 12.6675 -110561.0718 6531.5754 0.0000 0.0000 0.0000 -91067.5082 0.0000 -91067.5082 -91067.5082 0.0000 -1456.6580 -1447.9352 389376.0663 -1456.6580 -1447.9352 LINE MINIMIZER BRACKET: DX 0.00028322 0.000488867 DU -0.361299 1.04787 DUDX -2449.36 19.2073 4285.02 PRESSURE: 2815 -1490.82 -13.2355 8.19837 -13.2355 -1442.68 55.0663 8.19837 55.0663 -1436.06 GPRESSURE: 2815 -1485.22 -17.4929 8.78455 -15.8902 -1432.69 55.3755 7.36325 55.945 -1425.74 ENERGY: 2815 3197.9583 4091.7046 5659.6673 12.6679 -110561.0032 6531.5033 0.0000 0.0000 0.0000 -91067.5019 0.0000 -91067.5019 -91067.5019 0.0000 -1456.5219 -1447.8854 389376.0663 -1456.5219 -1447.8854 LINE MINIMIZER BRACKET: DX 2.8322e-05 0.000488867 DU -0.00628433 1.04787 DUDX -227.619 19.2073 4285.02 PRESSURE: 2816 -1491.03 -13.2632 8.32146 -13.2632 -1442.77 55.0342 8.32146 55.0342 -1436.13 GPRESSURE: 2816 -1485.37 -17.6519 8.92808 -16.072 -1432.74 55.3578 7.53278 55.9328 -1425.68 ENERGY: 2816 3198.0606 4091.5976 5659.6631 12.6676 -110561.0655 6531.5681 0.0000 0.0000 0.0000 -91067.5085 0.0000 -91067.5085 -91067.5085 0.0000 -1456.6449 -1447.9309 389376.0663 -1456.6449 -1447.9309 LINE MINIMIZER BRACKET: DX 2.54898e-05 2.8322e-06 DU -0.00661052 0.000326182 DUDX -227.619 -5.48585 19.2073 LINE MINIMIZER REDUCING GRADIENT FROM 8497.41 TO 8.49741 PRESSURE: 2817 -1493.39 -12.9276 7.25743 -12.9276 -1442.79 54.7123 7.25743 54.7123 -1437.47 GPRESSURE: 2817 -1485.66 -15.769 7.40878 -14.1227 -1430.69 55.8993 6.05096 56.8417 -1427.52 ENERGY: 2817 3197.4966 4090.5233 5659.6163 12.6607 -110562.7227 6532.2118 0.0000 0.0000 0.0000 -91070.2141 0.0000 -91070.2141 -91070.2141 0.0000 -1457.8828 -1447.9600 389376.0663 -1457.8828 -1447.9600 PRESSURE: 2818 -1496.3 -12.6185 6.2068 -12.6185 -1443.41 54.3453 6.2068 54.3453 -1439.31 GPRESSURE: 2818 -1486 -13.8993 5.91328 -12.1895 -1428.75 56.388 4.58935 57.6924 -1429.41 ENERGY: 2818 3197.8582 4089.7550 5659.5759 12.6586 -110564.3928 6532.8968 0.0000 0.0000 0.0000 -91071.6482 0.0000 -91071.6482 -91071.6482 0.0000 -1459.6739 -1448.0546 389376.0663 -1459.6739 -1448.0546 PRESSURE: 2819 -1503.93 -12.1438 4.04801 -12.1438 -1446.35 53.6219 4.04801 53.6219 -1444.46 GPRESSURE: 2819 -1486.99 -10.2761 2.89669 -8.43875 -1425.07 57.3238 1.6329 59.3793 -1433.24 ENERGY: 2819 3201.3571 4089.1402 5659.5140 12.6694 -110567.7700 6534.3948 0.0000 0.0000 0.0000 -91070.6946 0.0000 -91070.6946 -91070.6946 0.0000 -1464.9122 -1448.4338 389376.0663 -1464.9122 -1448.4338 LINE MINIMIZER BRACKET: DX 0.000394212 0.000788424 DU -1.43419 0.953685 DUDX -5284.49 -2067.89 4380.46 PRESSURE: 2820 -1498.42 -12.4526 5.54604 -12.4526 -1444.08 54.1229 5.54604 54.1229 -1440.69 GPRESSURE: 2820 -1486.25 -12.7435 4.97923 -10.9961 -1427.55 56.6933 3.6741 58.2351 -1430.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2820 3198.5624 4089.4281 5659.5537 12.6599 -110565.4296 6533.3508 0.0000 0.0000 0.0000 -91071.8749 0.0000 -91071.8749 -91071.8749 0.0000 -1461.0650 -1448.1235 389376.0663 -1461.0650 -1448.1235 LINE MINIMIZER BRACKET: DX 0.000248722 0.000539701 DU -0.22661 1.18029 DUDX -2067.89 -36.0198 4380.46 PRESSURE: 2821 -1498.95 -12.4168 5.38887 -12.4168 -1444.26 54.0675 5.38887 54.0675 -1441.04 GPRESSURE: 2821 -1486.34 -12.4923 4.76332 -10.7356 -1427.3 56.7512 3.46103 58.3448 -1430.85 ENERGY: 2821 3198.7638 4089.3733 5659.5492 12.6604 -110565.6798 6533.4515 0.0000 0.0000 0.0000 -91071.8816 0.0000 -91071.8816 -91071.8816 0.0000 -1461.4203 -1448.1661 389376.0663 -1461.4203 -1448.1661 LINE MINIMIZER BRACKET: DX 5.39701e-05 0.000485731 DU -0.00671665 1.18701 DUDX -36.0198 405.152 4380.46 PRESSURE: 2822 -1498.74 -12.4333 5.44299 -12.4333 -1444.18 54.0801 5.44299 54.0801 -1440.9 GPRESSURE: 2822 -1486.3 -12.5908 4.83996 -10.838 -1427.39 56.7207 3.53669 58.2943 -1430.74 ENERGY: 2822 3198.6847 4089.3936 5659.5509 12.6602 -110565.5765 6533.4129 0.0000 0.0000 0.0000 -91071.8742 0.0000 -91071.8742 -91071.8742 0.0000 -1461.2756 -1448.1419 389376.0663 -1461.2756 -1448.1419 LINE MINIMIZER BRACKET: DX 2.06439e-05 0.000485731 DU -0.00737048 1.18701 DUDX 236.34 405.152 4380.46 PRESSURE: 2823 -1498.95 -12.4168 5.38887 -12.4168 -1444.26 54.0675 5.38887 54.0675 -1441.04 GPRESSURE: 2823 -1486.34 -12.4923 4.76333 -10.7356 -1427.3 56.7512 3.46103 58.3448 -1430.85 ENERGY: 2823 3198.7638 4089.3733 5659.5492 12.6604 -110565.6798 6533.4515 0.0000 0.0000 0.0000 -91071.8816 0.0000 -91071.8816 -91071.8816 0.0000 -1461.4203 -1448.1661 389376.0663 -1461.4203 -1448.1661 LINE MINIMIZER REDUCING GRADIENT FROM 7339.05 TO 7.33905 PRESSURE: 2824 -1497.29 -12.9854 5.98938 -12.9854 -1441.27 54.635 5.98938 54.635 -1440.27 GPRESSURE: 2824 -1485.2 -12.6711 5.24438 -11.2738 -1425.71 57.1802 4.03119 59.2371 -1429.62 ENERGY: 2824 3198.4502 4089.4726 5659.4864 12.6651 -110568.6155 6534.1449 0.0000 0.0000 0.0000 -91074.3963 0.0000 -91074.3963 -91074.3963 0.0000 -1459.6096 -1446.8433 389376.0663 -1459.6096 -1446.8433 PRESSURE: 2825 -1496.11 -13.5947 6.62322 -13.5947 -1438.72 55.2497 6.62322 55.2497 -1440.01 GPRESSURE: 2825 -1484.12 -12.8799 5.76687 -11.8385 -1424.14 57.6448 4.63508 60.1606 -1428.48 ENERGY: 2825 3198.8185 4089.7747 5659.4276 12.6716 -110571.5753 6534.8752 0.0000 0.0000 0.0000 -91076.0076 0.0000 -91076.0076 -91076.0076 0.0000 -1458.2798 -1445.5775 389376.0663 -1458.2798 -1445.5775 PRESSURE: 2826 -1495.29 -14.96 7.93337 -14.96 -1435.16 56.5199 7.93337 56.5199 -1440.89 GPRESSURE: 2826 -1482.17 -13.4181 6.86293 -13.0924 -1421.27 58.5838 5.90434 62.0094 -1426.39 ENERGY: 2826 3201.6032 4090.9860 5659.3218 12.6898 -110577.6217 6536.4501 0.0000 0.0000 0.0000 -91076.5708 0.0000 -91076.5708 -91076.5708 0.0000 -1457.1160 -1443.2759 389376.0663 -1457.1160 -1443.2759 PRESSURE: 2827 -1499.19 -18.0319 10.5456 -18.0319 -1433.38 59.1505 10.5456 59.1505 -1447.89 GPRESSURE: 2827 -1478.57 -14.7225 9.10951 -15.8186 -1415.78 60.3891 8.46999 65.6598 -1422.55 ENERGY: 2827 3215.3964 4095.8238 5659.1575 12.7470 -110589.6127 6540.0806 0.0000 0.0000 0.0000 -91066.4075 0.0000 -91066.4075 -91066.4075 0.0000 -1460.1522 -1438.9691 389376.0663 -1460.1522 -1438.9691 LINE MINIMIZER BRACKET: DX 0.000810444 0.00162089 DU -0.563148 10.1633 DUDX -2842.37 1666.26 10738.1 PRESSURE: 2828 -1495.41 -14.4539 7.44354 -14.4539 -1436.15 56.0808 7.44354 56.0808 -1440.39 GPRESSURE: 2828 -1482.88 -13.2096 6.44602 -12.6332 -1422.21 58.2684 5.42581 61.3745 -1427.12 ENERGY: 2828 3200.3085 4090.4664 5659.3573 12.6826 -110575.4871 6535.8767 0.0000 0.0000 0.0000 -91076.7956 0.0000 -91076.7956 -91076.7956 0.0000 -1457.3172 -1444.0720 389376.0663 -1457.3172 -1444.0720 LINE MINIMIZER BRACKET: DX 0.000524476 0.000285968 DU -0.787955 0.224808 DUDX -2842.37 73.5724 1666.26 PRESSURE: 2829 -1495.45 -14.3717 7.35989 -14.3717 -1436.36 55.9898 7.35989 55.9898 -1440.31 GPRESSURE: 2829 -1483.01 -13.1809 6.37693 -12.5584 -1422.38 58.1988 5.34526 61.2465 -1427.25 ENERGY: 2829 3200.1080 4090.3820 5659.3641 12.6814 -110575.0930 6535.7737 0.0000 0.0000 0.0000 -91076.7840 0.0000 -91076.7840 -91076.7840 0.0000 -1457.3762 -1444.2170 389376.0663 -1457.3762 -1444.2170 LINE MINIMIZER BRACKET: DX 5.24476e-05 0.000285968 DU -0.0116438 0.224808 DUDX -218.299 73.5724 1666.26 PRESSURE: 2830 -1495.42 -14.442 7.43286 -14.442 -1436.18 56.0705 7.43286 56.0705 -1440.38 GPRESSURE: 2830 -1482.9 -13.2043 6.43764 -12.6227 -1422.23 58.261 5.41571 61.3594 -1427.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2830 3200.2829 4090.4557 5659.3582 12.6824 -110575.4387 6535.8639 0.0000 0.0000 0.0000 -91076.7956 0.0000 -91076.7956 -91076.7956 0.0000 -1457.3247 -1444.0909 389376.0663 -1457.3247 -1444.0909 LINE MINIMIZER BRACKET: DX 4.59203e-05 6.52731e-06 DU -0.0116522 8.39698e-06 DUDX -218.299 37.2733 73.5724 LINE MINIMIZER REDUCING GRADIENT FROM 9035.3 TO 9.0353 PRESSURE: 2831 -1489.42 -10.4164 3.4295 -10.4164 -1435.74 55.85 3.4295 55.85 -1440.12 GPRESSURE: 2831 -1481.13 -10.3493 2.49993 -10.2168 -1427.75 57.4082 2.19409 60.0062 -1428.73 ENERGY: 2831 3199.2428 4092.9341 5659.2982 12.6912 -110582.2083 6537.2013 0.0000 0.0000 0.0000 -91080.8406 0.0000 -91080.8406 -91080.8406 0.0000 -1455.0956 -1445.8666 389376.0663 -1455.0956 -1445.8666 PRESSURE: 2832 -1485.93 -6.52912 -0.646982 -6.52912 -1437.49 55.7643 -0.646982 55.7643 -1442.2 GPRESSURE: 2832 -1479.88 -7.58719 -1.45752 -7.90511 -1433.51 56.6458 -1.05584 58.7512 -1430.77 ENERGY: 2832 3202.1180 4096.3786 5659.2564 12.7117 -110589.1141 6538.7192 0.0000 0.0000 0.0000 -91079.9303 0.0000 -91079.9303 -91079.9303 0.0000 -1455.2091 -1448.0509 389376.0663 -1455.2091 -1448.0509 LINE MINIMIZER BRACKET: DX 0.000732267 0.000732267 DU -4.045 0.910339 DUDX -9035.3 -2208.23 4643.46 PRESSURE: 2833 -1488.07 -9.17747 2.08041 -9.17747 -1436.01 55.8059 2.08041 55.8059 -1440.55 GPRESSURE: 2833 -1480.71 -9.478 1.18606 -9.48797 -1429.51 57.15 1.10431 59.5917 -1429.34 ENERGY: 2833 3199.7362 4093.9309 5659.2829 12.6965 -110584.4006 6537.6669 0.0000 0.0000 0.0000 -91081.0872 0.0000 -91081.0872 -91081.0872 0.0000 -1454.8750 -1446.5190 389376.0663 -1454.8750 -1446.5190 LINE MINIMIZER BRACKET: DX 0.000234254 0.000498013 DU -0.246576 1.15692 DUDX -2208.23 -19.2539 4643.46 PRESSURE: 2834 -1487.81 -8.9082 1.80002 -8.9082 -1436.09 55.7908 1.80002 55.7908 -1440.66 GPRESSURE: 2834 -1480.62 -9.28485 0.914269 -9.32621 -1429.88 57.09 0.879604 59.4982 -1429.47 ENERGY: 2834 3199.8928 4094.1556 5659.2799 12.6978 -110584.8628 6537.7682 0.0000 0.0000 0.0000 -91081.0685 0.0000 -91081.0685 -91081.0685 0.0000 -1454.8535 -1446.6570 389376.0663 -1454.8535 -1446.6570 LINE MINIMIZER BRACKET: DX 0.000234254 4.98013e-05 DU -0.246576 0.0186671 DUDX -2208.23 -19.2539 446.379 PRESSURE: 2835 -1488.03 -9.14854 2.04942 -9.14854 -1436.02 55.8091 2.04942 55.8091 -1440.56 GPRESSURE: 2835 -1480.69 -9.45635 1.15591 -9.46993 -1429.55 57.149 1.07916 59.5873 -1429.36 ENERGY: 2835 3199.7511 4093.9532 5659.2826 12.6966 -110584.4479 6537.6770 0.0000 0.0000 0.0000 -91081.0875 0.0000 -91081.0875 -91081.0875 0.0000 -1454.8736 -1446.5340 389376.0663 -1454.8736 -1446.5340 LINE MINIMIZER BRACKET: DX 4.98013e-06 4.48211e-05 DU -0.000342695 0.0190098 DUDX -19.2539 27.3298 446.379 PRESSURE: 2836 -1488.04 -9.15255 2.05557 -9.15255 -1436.02 55.8087 2.05557 55.8087 -1440.56 GPRESSURE: 2836 -1480.69 -9.45939 1.16179 -9.47234 -1429.54 57.1492 1.08437 59.5879 -1429.36 ENERGY: 2836 3199.7490 4093.9500 5659.2826 12.6966 -110584.4395 6537.6755 0.0000 0.0000 0.0000 -91081.0857 0.0000 -91081.0857 -91081.0857 0.0000 -1454.8722 -1446.5303 389376.0663 -1454.8722 -1446.5303 LINE MINIMIZER BRACKET: DX 7.07836e-07 4.48211e-05 DU -0.00177426 0.0190098 DUDX 20.7153 27.3298 446.379 PRESSURE: 2837 -1488.03 -9.14854 2.04942 -9.14854 -1436.02 55.8091 2.04942 55.8091 -1440.56 GPRESSURE: 2837 -1480.69 -9.45635 1.15591 -9.46992 -1429.55 57.149 1.07916 59.5873 -1429.36 ENERGY: 2837 3199.7511 4093.9532 5659.2826 12.6966 -110584.4479 6537.6770 0.0000 0.0000 0.0000 -91081.0875 0.0000 -91081.0875 -91081.0875 0.0000 -1454.8736 -1446.5340 389376.0663 -1454.8736 -1446.5340 LINE MINIMIZER REDUCING GRADIENT FROM 7860.02 TO 7.86002 PRESSURE: 2838 -1483.29 -9.52886 3.56457 -9.52886 -1427.64 56.3048 3.56457 56.3048 -1434.57 GPRESSURE: 2838 -1479.93 -10.8959 2.87409 -10.5775 -1425.93 57.2179 3.35254 58.7411 -1427.51 ENERGY: 2838 3197.8208 4094.8732 5659.2856 12.6787 -110586.3263 6538.0393 0.0000 0.0000 0.0000 -91083.6287 0.0000 -91083.6287 -91083.6287 0.0000 -1448.4980 -1444.4583 389376.0663 -1448.4980 -1444.4583 PRESSURE: 2839 -1479.05 -9.95286 5.12876 -9.95286 -1419.73 56.7885 5.12876 56.7885 -1428.98 GPRESSURE: 2839 -1479.24 -12.3785 4.64992 -11.7234 -1422.36 57.2764 5.68968 57.877 -1425.65 ENERGY: 2839 3196.7603 4095.9698 5659.2932 12.6656 -110588.1883 6538.4428 0.0000 0.0000 0.0000 -91085.0567 0.0000 -91085.0567 -91085.0567 0.0000 -1442.5880 -1442.4153 389376.0663 -1442.5880 -1442.4153 PRESSURE: 2840 -1472.2 -10.8701 8.25877 -10.8701 -1405.41 57.7436 8.25877 57.7436 -1419.14 GPRESSURE: 2840 -1478.13 -15.3911 8.23312 -14.0636 -1415.4 57.355 10.4002 56.1155 -1422 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840 3197.2471 4098.6930 5659.3224 12.6537 -110591.9516 6539.3768 0.0000 0.0000 0.0000 -91084.6587 0.0000 -91084.6587 -91084.6587 0.0000 -1432.2503 -1438.5093 389376.0663 -1432.2503 -1438.5093 LINE MINIMIZER BRACKET: DX 0.000388038 0.000776076 DU -1.42794 0.397974 DUDX -5080.5 -2299.58 3268.62 PRESSURE: 2841 -1475.98 -10.2787 6.39822 -10.2787 -1413.59 57.2052 6.39822 57.2052 -1424.74 GPRESSURE: 2841 -1478.74 -13.5635 6.09976 -12.6358 -1419.43 57.3367 7.59975 57.1849 -1424.14 ENERGY: 2841 3196.5391 4096.9977 5659.3029 12.6584 -110589.6979 6538.8039 0.0000 0.0000 0.0000 -91085.3958 0.0000 -91085.3958 -91085.3958 0.0000 -1438.1003 -1440.7687 389376.0663 -1438.1003 -1440.7687 LINE MINIMIZER BRACKET: DX 0.000317284 0.000458792 DU -0.33912 0.737094 DUDX -2299.58 -24.4271 3268.62 PRESSURE: 2842 -1475.55 -10.3268 6.59031 -10.3268 -1412.73 57.241 6.59031 57.241 -1424.14 GPRESSURE: 2842 -1478.66 -13.7352 6.31872 -12.7673 -1419.01 57.3216 7.88531 57.0609 -1423.91 ENERGY: 2842 3196.5552 4097.1561 5659.3046 12.6576 -110589.9101 6538.8585 0.0000 0.0000 0.0000 -91085.3781 0.0000 -91085.3781 -91085.3781 0.0000 -1437.4721 -1440.5273 389376.0663 -1437.4721 -1440.5273 LINE MINIMIZER BRACKET: DX 0.000317284 4.58792e-05 DU -0.33912 0.0177054 DUDX -2299.58 -24.4271 304.828 PRESSURE: 2843 -1475.94 -10.2855 6.41992 -10.2855 -1413.5 57.2088 6.41992 57.2088 -1424.68 GPRESSURE: 2843 -1478.73 -13.5832 6.12408 -12.6503 -1419.39 57.3352 7.6304 57.1722 -1424.12 ENERGY: 2843 3196.5402 4097.0135 5659.3031 12.6583 -110589.7222 6538.8094 0.0000 0.0000 0.0000 -91085.3978 0.0000 -91085.3978 -91085.3978 0.0000 -1438.0403 -1440.7477 389376.0663 -1438.0403 -1440.7477 LINE MINIMIZER BRACKET: DX 4.58792e-06 4.12913e-05 DU -0.00205333 0.0197587 DUDX -24.4271 8.44749 304.828 PRESSURE: 2844 -1475.95 -10.2849 6.41806 -10.2849 -1413.51 57.2086 6.41806 57.2086 -1424.68 GPRESSURE: 2844 -1478.73 -13.5814 6.12196 -12.6491 -1419.39 57.3355 7.62758 57.1736 -1424.12 ENERGY: 2844 3196.5401 4097.0119 5659.3031 12.6583 -110589.7194 6538.8088 0.0000 0.0000 0.0000 -91085.3972 0.0000 -91085.3972 -91085.3972 0.0000 -1438.0460 -1440.7495 389376.0663 -1438.0460 -1440.7495 LINE MINIMIZER BRACKET: DX 4.58792e-07 4.12913e-05 DU -0.000593517 0.0197587 DUDX 5.14351 8.44749 304.828 PRESSURE: 2845 -1475.94 -10.2855 6.41992 -10.2855 -1413.5 57.2088 6.41992 57.2088 -1424.68 GPRESSURE: 2845 -1478.73 -13.5832 6.12408 -12.6503 -1419.39 57.3352 7.6304 57.1722 -1424.12 ENERGY: 2845 3196.5402 4097.0135 5659.3031 12.6583 -110589.7222 6538.8094 0.0000 0.0000 0.0000 -91085.3978 0.0000 -91085.3978 -91085.3978 0.0000 -1438.0403 -1440.7477 389376.0663 -1438.0403 -1440.7477 LINE MINIMIZER REDUCING GRADIENT FROM 7072.78 TO 7.07278 PRESSURE: 2846 -1473.28 -8.22587 4.51756 -8.22587 -1411.4 55.8841 4.51756 55.8841 -1422.34 GPRESSURE: 2846 -1478.15 -10.7663 5.20616 -9.76375 -1418.84 55.935 6.72088 56.0014 -1424.9 ENERGY: 2846 3195.0396 4097.9489 5659.2802 12.6450 -110591.6863 6539.0432 0.0000 0.0000 0.0000 -91087.7294 0.0000 -91087.7294 -91087.7294 0.0000 -1435.6734 -1440.6288 389376.0663 -1435.6734 -1440.6288 PRESSURE: 2847 -1471.12 -6.179 2.59543 -6.179 -1409.74 54.6097 2.59543 54.6097 -1420.45 GPRESSURE: 2847 -1477.69 -7.95676 4.27038 -6.88565 -1418.34 54.5822 5.79502 54.8748 -1425.75 ENERGY: 2847 3194.2980 4099.0695 5659.2614 12.6360 -110593.6854 6539.3144 0.0000 0.0000 0.0000 -91089.1061 0.0000 -91089.1061 -91089.1061 0.0000 -1433.7680 -1440.5932 389376.0663 -1433.7680 -1440.5932 PRESSURE: 2848 -1468.15 -2.21467 -1.14567 -2.21467 -1407.64 52.121 -1.14567 52.121 -1417.97 GPRESSURE: 2848 -1476.94 -2.42666 2.52553 -1.23104 -1417.47 51.9167 4.06056 52.6601 -1427.66 ENERGY: 2848 3195.0915 4101.8659 5659.2361 12.6310 -110597.7038 6539.9718 0.0000 0.0000 0.0000 -91088.9074 0.0000 -91088.9074 -91088.9074 0.0000 -1431.2562 -1440.6890 389376.0663 -1431.2562 -1440.6890 LINE MINIMIZER BRACKET: DX 0.000399723 0.000799445 DU -1.37663 0.198655 DUDX -4640.56 -2207.05 2666.16 PRESSURE: 2849 -1469.53 -4.40638 0.911001 -4.40638 -1408.64 53.5079 0.911001 53.5079 -1419.15 GPRESSURE: 2849 -1477.29 -5.48235 3.48163 -4.3598 -1417.98 53.4014 5.00791 53.8976 -1426.6 ENERGY: 2849 3194.2790 4100.2346 5659.2480 12.6316 -110595.5036 6539.5907 0.0000 0.0000 0.0000 -91089.5196 0.0000 -91089.5196 -91089.5196 0.0000 -1432.4404 -1440.6248 389376.0663 -1432.4404 -1440.6248 LINE MINIMIZER BRACKET: DX 0.000359272 0.000440173 DU -0.413517 0.612172 DUDX -2207.05 -18.2493 2666.16 PRESSURE: 2850 -1469.38 -4.19481 0.711079 -4.19481 -1408.52 53.3731 0.711079 53.3731 -1418.99 GPRESSURE: 2850 -1477.26 -5.18412 3.3913 -4.05568 -1417.93 53.2565 4.91865 53.7786 -1426.69 TIMING: 2850 CPU: 468.78, 0.157517/step Wall: 468.78, 0.157517/step, 0.0503178 hours remaining, 2581.484375 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: 2850 3194.3188 4100.3877 5659.2466 12.6314 -110595.7190 6539.6267 0.0000 0.0000 0.0000 -91089.5079 0.0000 -91089.5079 -91089.5079 0.0000 -1432.2942 -1440.6243 389376.0663 -1432.2942 -1440.6243 LINE MINIMIZER BRACKET: DX 0.000359272 4.40173e-05 DU -0.413517 0.0116972 DUDX -2207.05 -18.2493 250.117 PRESSURE: 2851 -1469.51 -4.3886 0.885259 -4.3886 -1408.63 53.4926 0.885259 53.4926 -1419.13 GPRESSURE: 2851 -1477.28 -5.45624 3.46732 -4.33323 -1417.98 53.3847 4.99282 53.8836 -1426.61 ENERGY: 2851 3194.2825 4100.2498 5659.2479 12.6316 -110595.5253 6539.5943 0.0000 0.0000 0.0000 -91089.5192 0.0000 -91089.5192 -91089.5192 0.0000 -1432.4258 -1440.6249 389376.0663 -1432.4258 -1440.6249 LINE MINIMIZER BRACKET: DX 0.000359272 4.40173e-06 DU -0.413517 0.000432702 DUDX -2207.05 -18.2493 8.5334 PRESSURE: 2852 -1469.53 -4.40379 0.907551 -4.40379 -1408.64 53.5053 0.907551 53.5053 -1419.15 GPRESSURE: 2852 -1477.29 -5.47904 3.47938 -4.35629 -1417.98 53.3986 5.00518 53.8952 -1426.6 ENERGY: 2852 3194.2793 4100.2362 5659.2480 12.6316 -110595.5047 6539.5911 0.0000 0.0000 0.0000 -91089.5185 0.0000 -91089.5185 -91089.5185 0.0000 -1432.4379 -1440.6236 389376.0663 -1432.4379 -1440.6236 LINE MINIMIZER BRACKET: DX 0.000359272 4.40173e-07 DU -0.413517 0.00108057 DUDX -2207.05 -18.2493 -15.5611 PRESSURE: 2853 -1469.53 -4.40638 0.911002 -4.40638 -1408.64 53.5079 0.911002 53.5079 -1419.15 GPRESSURE: 2853 -1477.29 -5.48235 3.48163 -4.35981 -1417.98 53.4014 5.0079 53.8976 -1426.6 ENERGY: 2853 3194.2790 4100.2346 5659.2480 12.6316 -110595.5036 6539.5907 0.0000 0.0000 0.0000 -91089.5196 0.0000 -91089.5196 -91089.5196 0.0000 -1432.4404 -1440.6248 389376.0663 -1432.4404 -1440.6248 LINE MINIMIZER REDUCING GRADIENT FROM 7719.4 TO 7.7194 PRESSURE: 2854 -1471 -6.63308 2.37021 -6.63308 -1408.65 54.5466 2.37021 54.5466 -1419.66 GPRESSURE: 2854 -1478.05 -6.22198 5.04963 -5.55526 -1416.89 54.2112 6.20052 55.2883 -1426.5 ENERGY: 2854 3193.8961 4100.6335 5659.1818 12.6450 -110598.3444 6540.0848 0.0000 0.0000 0.0000 -91091.9033 0.0000 -91091.9033 -91091.9033 0.0000 -1433.1021 -1440.4768 389376.0663 -1433.1021 -1440.4768 PRESSURE: 2855 -1472.96 -8.91638 3.72703 -8.91638 -1409.21 55.5964 3.72703 55.5964 -1420.62 GPRESSURE: 2855 -1478.88 -7.00213 6.52937 -6.79747 -1415.94 55.0334 7.30568 56.6892 -1426.45 ENERGY: 2855 3194.2905 4101.2394 5659.1194 12.6601 -110601.2358 6540.6188 0.0000 0.0000 0.0000 -91093.3077 0.0000 -91093.3077 -91093.3077 0.0000 -1434.2653 -1440.4230 389376.0663 -1434.2653 -1440.4230 PRESSURE: 2856 -1478.39 -13.5067 6.67703 -13.5067 -1411.68 57.7325 6.67703 57.7325 -1423.84 GPRESSURE: 2856 -1480.77 -8.5593 9.75138 -9.27179 -1414.19 56.7111 9.78908 59.5174 -1426.44 ENERGY: 2856 3197.4118 4103.0738 5659.0059 12.6955 -110607.0455 6541.8101 0.0000 0.0000 0.0000 -91093.0483 0.0000 -91093.0483 -91093.0483 0.0000 -1437.9711 -1440.4663 389376.0663 -1437.9711 -1440.4663 LINE MINIMIZER BRACKET: DX 0.000375332 0.000750663 DU -1.40439 0.25933 DUDX -5030.96 -2339.22 3058.16 PRESSURE: 2857 -1475.09 -10.8979 5.01597 -10.8979 -1410.07 56.5473 5.01597 56.5473 -1421.86 GPRESSURE: 2857 -1479.68 -7.66956 7.93133 -7.86172 -1415.15 55.7827 8.38406 57.944 -1426.47 ENERGY: 2857 3195.2678 4101.9364 5659.0681 12.6747 -110603.7801 6541.1173 0.0000 0.0000 0.0000 -91093.7158 0.0000 -91093.7158 -91093.7158 0.0000 -1435.6714 -1440.4361 389376.0663 -1435.6714 -1440.4361 LINE MINIMIZER BRACKET: DX 0.000327034 0.00042363 DU -0.408098 0.667428 DUDX -2339.22 10.19 3058.16 PRESSURE: 2858 -1474.87 -10.7011 4.8836 -10.7011 -1409.96 56.4733 4.8836 56.4733 -1421.73 GPRESSURE: 2858 -1479.61 -7.60402 7.78714 -7.75687 -1415.22 55.7282 8.27247 57.8386 -1426.48 ENERGY: 2858 3195.1435 4101.8596 5659.0731 12.6731 -110603.5290 6541.0661 0.0000 0.0000 0.0000 -91093.7136 0.0000 -91093.7136 -91093.7136 0.0000 -1435.5187 -1440.4362 389376.0663 -1435.5187 -1440.4362 LINE MINIMIZER BRACKET: DX 3.27034e-05 0.00042363 DU -0.00218518 0.667428 DUDX -224.891 10.19 3058.16 PRESSURE: 2859 -1475.06 -10.8776 5.00126 -10.8776 -1410.05 56.5358 5.00126 56.5358 -1421.85 GPRESSURE: 2859 -1479.67 -7.66254 7.9158 -7.85047 -1415.16 55.7729 8.37112 57.9294 -1426.48 ENERGY: 2859 3195.2552 4101.9286 5659.0686 12.6745 -110603.7532 6541.1122 0.0000 0.0000 0.0000 -91093.7142 0.0000 -91093.7142 -91093.7142 0.0000 -1435.6542 -1440.4342 389376.0663 -1435.6542 -1440.4342 LINE MINIMIZER BRACKET: DX 3.27034e-06 0.00042363 DU -0.00159301 0.667428 DUDX -13.3175 10.19 3058.16 PRESSURE: 2860 -1475.09 -10.8954 5.01498 -10.8954 -1410.07 56.5463 5.01498 56.5463 -1421.86 GPRESSURE: 2860 -1479.68 -7.6683 7.93024 -7.86018 -1415.15 55.7819 8.38324 57.9427 -1426.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2860 3195.2666 4101.9356 5659.0681 12.6746 -110603.7783 6541.1168 0.0000 0.0000 0.0000 -91093.7165 0.0000 -91093.7165 -91093.7165 0.0000 -1435.6705 -1440.4367 389376.0663 -1435.6705 -1440.4367 LINE MINIMIZER BRACKET: DX 2.9433e-06 3.27034e-07 DU -0.0023116 0.000718587 DUDX -13.3175 7.84102 10.19 PRESSURE: 2861 -1475.09 -10.8933 5.01358 -10.8933 -1410.07 56.5454 5.01358 56.5454 -1421.86 GPRESSURE: 2861 -1479.68 -7.66738 7.92879 -7.85887 -1415.15 55.7811 8.382 57.9415 -1426.47 ENERGY: 2861 3195.2654 4101.9349 5659.0682 12.6746 -110603.7753 6541.1164 0.0000 0.0000 0.0000 -91093.7158 0.0000 -91093.7158 -91093.7158 0.0000 -1435.6686 -1440.4361 389376.0663 -1435.6686 -1440.4361 LINE MINIMIZER BRACKET: DX 2.9433e-07 3.27034e-07 DU -0.000641091 0.000718587 DUDX 5.72217 7.84102 10.19 PRESSURE: 2862 -1475.09 -10.8954 5.01498 -10.8954 -1410.07 56.5463 5.01498 56.5463 -1421.86 GPRESSURE: 2862 -1479.68 -7.6683 7.93025 -7.86018 -1415.15 55.7818 8.38324 57.9427 -1426.47 ENERGY: 2862 3195.2666 4101.9356 5659.0681 12.6746 -110603.7783 6541.1168 0.0000 0.0000 0.0000 -91093.7165 0.0000 -91093.7165 -91093.7165 0.0000 -1435.6705 -1440.4367 389376.0663 -1435.6705 -1440.4367 LINE MINIMIZER REDUCING GRADIENT FROM 7846.44 TO 7.84644 PRESSURE: 2863 -1477.34 -8.76523 5.60325 -8.76523 -1414.6 55.3122 5.60325 55.3122 -1427.56 GPRESSURE: 2863 -1481.03 -6.48852 7.18132 -6.83974 -1419.44 54.2501 7.303 56.2692 -1430.63 ENERGY: 2863 3195.2767 4101.4528 5659.0191 12.6823 -110606.1965 6541.6472 0.0000 0.0000 0.0000 -91096.1184 0.0000 -91096.1184 -91096.1184 0.0000 -1439.8355 -1443.7004 389376.0663 -1439.8355 -1443.7004 PRESSURE: 2864 -1480.07 -6.70237 6.13125 -6.70237 -1419.65 54.1436 6.13125 54.1436 -1433.77 GPRESSURE: 2864 -1482.42 -5.36179 6.38245 -5.8707 -1423.82 52.7788 6.16939 54.6569 -1434.89 ENERGY: 2864 3195.9661 4101.1835 5658.9744 12.6928 -110608.6630 6542.2193 0.0000 0.0000 0.0000 -91097.6269 0.0000 -91097.6269 -91097.6269 0.0000 -1444.4984 -1447.0447 389376.0663 -1444.4984 -1447.0447 PRESSURE: 2865 -1486.86 -2.65379 7.26162 -2.65379 -1431.08 51.7885 7.26162 51.7885 -1447.35 GPRESSURE: 2865 -1485.23 -3.14461 4.87064 -3.96712 -1432.67 49.8131 4.00046 51.4123 -1443.34 ENERGY: 2865 3199.3871 4101.2828 5658.8983 12.7225 -110613.5237 6543.4922 0.0000 0.0000 0.0000 -91097.7409 0.0000 -91097.7409 -91097.7409 0.0000 -1455.1009 -1453.7450 389376.0663 -1455.1009 -1453.7450 PRESSURE: 2866 -1506.58 5.03307 9.6305 5.03307 -1459.65 47.0478 9.6305 47.0478 -1480.1 GPRESSURE: 2866 -1491.75 1.05779 2.01787 -0.405202 -1451.03 43.8409 -0.140675 44.8597 -1460.93 ENERGY: 2866 3214.4396 4104.0171 5658.7988 12.8162 -110623.6760 6546.5778 0.0000 0.0000 0.0000 -91087.0265 0.0000 -91087.0265 -91087.0265 0.0000 -1482.1131 -1467.9055 389376.0663 -1482.1131 -1467.9055 LINE MINIMIZER BRACKET: DX 0.000733403 0.00146681 DU -0.11393 10.7143 DUDX -2822.06 2218.79 12369.3 PRESSURE: 2867 -1483.41 -4.5275 6.74116 -4.5275 -1425.49 52.8739 6.74116 52.8739 -1440.77 GPRESSURE: 2867 -1483.85 -4.16577 5.58144 -4.84885 -1428.48 51.1875 5.02042 52.9155 -1439.35 ENERGY: 2867 3197.4492 4101.1307 5658.9316 12.7072 -110611.2166 6542.8758 0.0000 0.0000 0.0000 -91098.1221 0.0000 -91098.1221 -91098.1221 0.0000 -1449.8873 -1450.5631 389376.0663 -1449.8873 -1450.5631 LINE MINIMIZER BRACKET: DX 0.000390695 0.000342707 DU -0.495133 0.381204 DUDX -2822.06 -138.885 2218.79 PRESSURE: 2868 -1483.72 -4.35145 6.80941 -4.35145 -1426.02 52.7669 6.80941 52.7669 -1441.4 GPRESSURE: 2868 -1483.97 -4.07499 5.52655 -4.7732 -1428.89 51.0517 4.93428 52.7664 -1439.75 ENERGY: 2868 3197.6162 4101.1376 5658.9281 12.7086 -110611.4391 6542.9357 0.0000 0.0000 0.0000 -91098.1129 0.0000 -91098.1129 -91098.1129 0.0000 -1450.3829 -1450.8720 389376.0663 -1450.3829 -1450.8720 LINE MINIMIZER BRACKET: DX 0.000390695 3.42707e-05 DU -0.495133 0.00917149 DUDX -2822.06 -138.885 96.8501 PRESSURE: 2869 -1483.46 -4.49479 6.74863 -4.49479 -1425.58 52.8522 6.74863 52.8522 -1440.88 GPRESSURE: 2869 -1483.87 -4.14799 5.56771 -4.83343 -1428.55 51.1613 5.00116 52.887 -1439.42 ENERGY: 2869 3197.4773 4101.1318 5658.9310 12.7074 -110611.2536 6542.8860 0.0000 0.0000 0.0000 -91098.1201 0.0000 -91098.1201 -91098.1201 0.0000 -1449.9707 -1450.6148 389376.0663 -1449.9707 -1450.6148 LINE MINIMIZER BRACKET: DX 0.000390695 5.85443e-06 DU -0.495133 0.00197178 DUDX -2822.06 -138.885 -98.6393 PRESSURE: 2870 -1483.41 -4.5275 6.74116 -4.5275 -1425.49 52.8739 6.74116 52.8739 -1440.77 GPRESSURE: 2870 -1483.85 -4.16577 5.58144 -4.84885 -1428.48 51.1875 5.02042 52.9155 -1439.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2870 3197.4492 4101.1307 5658.9316 12.7072 -110611.2166 6542.8758 0.0000 0.0000 0.0000 -91098.1221 0.0000 -91098.1221 -91098.1221 0.0000 -1449.8873 -1450.5631 389376.0663 -1449.8873 -1450.5631 LINE MINIMIZER REDUCING GRADIENT FROM 7207.17 TO 7.20717 PRESSURE: 2871 -1484.16 -5.29186 7.94055 -5.29186 -1422.18 54.4578 7.94055 54.4578 -1438.04 GPRESSURE: 2871 -1481.89 -5.07747 6.77893 -4.72678 -1419.62 53.7113 5.60341 54.5884 -1438.74 ENERGY: 2871 3196.7345 4098.6561 5658.8658 12.6651 -110611.7200 6543.0904 0.0000 0.0000 0.0000 -91101.7081 0.0000 -91101.7081 -91101.7081 0.0000 -1448.1274 -1446.7481 389376.0663 -1448.1274 -1446.7481 PRESSURE: 2872 -1486.87 -6.19 9.21906 -6.19 -1420.55 56.0969 9.21906 56.0969 -1437.12 GPRESSURE: 2872 -1480.3 -6.07837 8.11101 -4.69878 -1410.93 56.2837 6.33293 56.2999 -1438.46 ENERGY: 2872 3198.6785 4097.0285 5658.8171 12.6431 -110612.3752 6543.4635 0.0000 0.0000 0.0000 -91101.7445 0.0000 -91101.7445 -91101.7445 0.0000 -1448.1819 -1443.2273 389376.0663 -1448.1819 -1443.2273 PRESSURE: 2873 -1497.71 -8.34258 11.6793 -8.34258 -1422.62 59.475 11.6793 59.475 -1439.94 GPRESSURE: 2873 -1477.75 -8.29576 10.843 -4.85333 -1394.33 61.5437 7.87419 59.8329 -1438.17 ENERGY: 2873 3210.5419 4096.3350 5658.7709 12.6596 -110613.8468 6544.7087 0.0000 0.0000 0.0000 -91090.8307 0.0000 -91090.8307 -91090.8307 0.0000 -1453.4250 -1436.7470 389376.0663 -1453.4250 -1436.7470 LINE MINIMIZER BRACKET: DX 0.000759048 0.0015181 DU -0.0363817 10.9138 DUDX -2428.29 2363.04 11998.6 PRESSURE: 2874 -1485.31 -5.70739 8.60369 -5.70739 -1421.13 55.3101 8.60369 55.3101 -1437.37 GPRESSURE: 2874 -1481.04 -5.54781 7.46227 -4.67794 -1415.15 55.0415 5.97793 55.4748 -1438.57 ENERGY: 2874 3197.3937 4097.7200 5658.8388 12.6514 -110612.0395 6543.2605 0.0000 0.0000 0.0000 -91102.1750 0.0000 -91102.1750 -91102.1750 0.0000 -1447.9330 -1444.9212 389376.0663 -1447.9330 -1444.9212 LINE MINIMIZER BRACKET: DX 0.000387069 0.000371979 DU -0.466942 0.430561 DUDX -2428.29 13.1421 2363.04 PRESSURE: 2875 -1485.2 -5.68538 8.52944 -5.68538 -1421.24 55.231 8.52944 55.231 -1437.42 GPRESSURE: 2875 -1481.15 -5.52105 7.38479 -4.70246 -1415.62 54.9143 5.9308 55.3921 -1438.6 ENERGY: 2875 3197.2967 4097.8036 5658.8413 12.6525 -110612.0278 6543.2416 0.0000 0.0000 0.0000 -91102.1920 0.0000 -91102.1920 -91102.1920 0.0000 -1447.9531 -1445.1223 389376.0663 -1447.9531 -1445.1223 LINE MINIMIZER BRACKET: DX 0.000348362 3.87069e-05 DU -0.483857 0.0169152 DUDX -2428.29 -231.129 13.1421 PRESSURE: 2876 -1485.21 -5.68135 8.54778 -5.68135 -1421.23 55.2484 8.54778 55.2484 -1437.41 GPRESSURE: 2876 -1481.12 -5.5179 7.40349 -4.69105 -1415.55 54.9396 5.94448 55.4098 -1438.6 ENERGY: 2876 3197.3130 4097.7890 5658.8409 12.6523 -110612.0315 6543.2449 0.0000 0.0000 0.0000 -91102.1914 0.0000 -91102.1914 -91102.1914 0.0000 -1447.9510 -1445.0896 389376.0663 -1447.9510 -1445.0896 LINE MINIMIZER BRACKET: DX 0.000348362 6.69495e-06 DU -0.483857 0.000582686 DUDX -2428.29 -231.129 -188.864 PRESSURE: 2877 -1485.2 -5.68538 8.52944 -5.68538 -1421.24 55.231 8.52944 55.231 -1437.42 GPRESSURE: 2877 -1481.15 -5.52105 7.38479 -4.70246 -1415.62 54.9143 5.9308 55.3921 -1438.6 ENERGY: 2877 3197.2967 4097.8036 5658.8413 12.6525 -110612.0278 6543.2416 0.0000 0.0000 0.0000 -91102.1920 0.0000 -91102.1920 -91102.1920 0.0000 -1447.9531 -1445.1224 389376.0663 -1447.9531 -1445.1224 LINE MINIMIZER REDUCING GRADIENT FROM 6241.27 TO 6.24127 PRESSURE: 2878 -1482.33 -9.99926 6.80893 -9.99926 -1424.61 49.1801 6.80893 49.1801 -1438.47 GPRESSURE: 2878 -1477.25 -10.019 7.2071 -8.58179 -1419.01 48.9167 6.38371 50.1801 -1438.9 ENERGY: 2878 3196.5660 4094.8720 5658.8284 12.6487 -110612.5116 6544.0291 0.0000 0.0000 0.0000 -91105.5675 0.0000 -91105.5675 -91105.5675 0.0000 -1448.4696 -1445.0536 389376.0663 -1448.4696 -1445.0536 PRESSURE: 2879 -1480.97 -14.4325 5.08295 -14.4325 -1429.44 43.1754 5.08295 43.1754 -1440.82 GPRESSURE: 2879 -1473.5 -14.6037 7.06368 -12.5513 -1422.57 42.9751 6.88194 45.0158 -1439.24 ENERGY: 2879 3198.2742 4092.6638 5658.8290 12.6529 -110613.0041 6544.9484 0.0000 0.0000 0.0000 -91105.6359 0.0000 -91105.6359 -91105.6359 0.0000 -1450.4130 -1445.1034 389376.0663 -1450.4130 -1445.1034 PRESSURE: 2880 -1483.27 -23.463 1.54935 -23.463 -1443.72 31.1348 1.54935 31.1348 -1449.57 GPRESSURE: 2880 -1466.87 -23.8354 6.82817 -20.5292 -1430.41 31.1143 7.92919 34.6868 -1440.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880 3209.0293 4090.4005 5658.8707 12.6857 -110614.3007 6547.2000 0.0000 0.0000 0.0000 -91096.1145 0.0000 -91096.1145 -91096.1145 0.0000 -1458.8549 -1445.8252 389376.0663 -1458.8549 -1445.8252 LINE MINIMIZER BRACKET: DX 0.000802087 0.00160417 DU -0.0683638 9.52132 DUDX -2192.08 1862.42 10000.3 PRESSURE: 2881 -1481.39 -12.2994 5.9431 -12.2994 -1426.97 46.0623 5.9431 46.0623 -1439.49 GPRESSURE: 2881 -1475.23 -12.4016 7.16147 -10.6468 -1420.87 45.8307 6.67127 47.5006 -1439.03 ENERGY: 2881 3197.1529 4093.6296 5658.8270 12.6499 -110612.7456 6544.4921 0.0000 0.0000 0.0000 -91105.9941 0.0000 -91105.9941 -91105.9941 0.0000 -1449.2842 -1445.0435 389376.0663 -1449.2842 -1445.0435 LINE MINIMIZER BRACKET: DX 0.000418594 0.000383493 DU -0.426628 0.358264 DUDX -2192.08 -77.1435 1862.42 PRESSURE: 2882 -1481.33 -12.5153 5.86196 -12.5153 -1427.2 45.7829 5.86196 45.7829 -1439.63 GPRESSURE: 2882 -1475.05 -12.6248 7.15751 -10.8393 -1421.03 45.5549 6.69619 47.2612 -1439.07 ENERGY: 2882 3197.2399 4093.5256 5658.8271 12.6501 -110612.7741 6544.5364 0.0000 0.0000 0.0000 -91105.9951 0.0000 -91105.9951 -91105.9951 0.0000 -1449.3851 -1445.0508 389376.0663 -1449.3851 -1445.0508 LINE MINIMIZER BRACKET: DX 3.83493e-05 0.000345144 DU -0.000985159 0.359249 DUDX -77.1435 116.77 1862.42 PRESSURE: 2883 -1481.36 -12.4268 5.89937 -12.4268 -1427.11 45.8953 5.89937 45.8953 -1439.58 GPRESSURE: 2883 -1475.13 -12.533 7.16379 -10.7605 -1420.97 45.6651 6.68985 47.3574 -1439.07 ENERGY: 2883 3197.2036 4093.5680 5658.8270 12.6500 -110612.7711 6544.5182 0.0000 0.0000 0.0000 -91106.0043 0.0000 -91106.0043 -91106.0043 0.0000 -1449.3520 -1445.0561 389376.0663 -1449.3520 -1445.0561 LINE MINIMIZER BRACKET: DX 2.26323e-05 1.5717e-05 DU -0.0101524 0.00916722 DUDX -77.1435 37.2949 116.77 PRESSURE: 2884 -1481.36 -12.4139 5.90511 -12.4139 -1427.1 45.9119 5.90511 45.9119 -1439.58 GPRESSURE: 2884 -1475.14 -12.5198 7.16492 -10.7489 -1420.96 45.6815 6.68935 47.3718 -1439.06 ENERGY: 2884 3197.1984 4093.5742 5658.8270 12.6500 -110612.7687 6544.5156 0.0000 0.0000 0.0000 -91106.0035 0.0000 -91106.0035 -91106.0035 0.0000 -1449.3453 -1445.0550 389376.0663 -1449.3453 -1445.0550 LINE MINIMIZER BRACKET: DX 2.26323e-06 1.5717e-05 DU -0.000793603 0.00916722 DUDX 25.8492 37.2949 116.77 PRESSURE: 2885 -1481.36 -12.4268 5.89937 -12.4268 -1427.11 45.8953 5.89937 45.8953 -1439.58 GPRESSURE: 2885 -1475.13 -12.533 7.1638 -10.7605 -1420.97 45.6651 6.68985 47.3574 -1439.07 ENERGY: 2885 3197.2036 4093.5680 5658.8270 12.6500 -110612.7711 6544.5182 0.0000 0.0000 0.0000 -91106.0043 0.0000 -91106.0043 -91106.0043 0.0000 -1449.3520 -1445.0561 389376.0663 -1449.3520 -1445.0561 LINE MINIMIZER REDUCING GRADIENT FROM 7370.13 TO 7.37013 PRESSURE: 2886 -1488.67 -12.9401 6.60909 -12.9401 -1424.39 49.3168 6.60909 49.3168 -1443.46 GPRESSURE: 2886 -1479.84 -10.5428 8.3909 -9.84176 -1417.35 49.196 7.9172 51.2745 -1438.18 ENERGY: 2886 3199.1067 4091.0439 5658.8265 12.6139 -110616.3752 6545.1175 0.0000 0.0000 0.0000 -91109.6667 0.0000 -91109.6667 -91109.6667 0.0000 -1452.1729 -1445.1226 389376.0663 -1452.1729 -1445.1226 PRESSURE: 2887 -1497.75 -13.5371 7.31934 -13.5371 -1423.31 52.7489 7.31934 52.7489 -1448.9 GPRESSURE: 2887 -1484.75 -8.5778 9.67806 -8.94378 -1413.87 52.7385 9.19887 55.2027 -1437.37 ENERGY: 2887 3203.3683 4089.2522 5658.8394 12.5866 -110620.0029 6545.8693 0.0000 0.0000 0.0000 -91110.0871 0.0000 -91110.0871 -91110.0871 0.0000 -1456.6514 -1445.3313 389376.0663 -1456.6514 -1445.3313 PRESSURE: 2888 -1521.24 -15.1033 8.73516 -15.1033 -1426.23 59.7073 8.73516 59.7073 -1464.72 GPRESSURE: 2888 -1495.18 -4.86317 12.4349 -7.34529 -1407.49 59.9778 11.9554 63.1768 -1436.28 ENERGY: 2888 3218.9941 4087.8809 5658.9051 12.5582 -110627.4904 6547.8533 0.0000 0.0000 0.0000 -91101.2989 0.0000 -91101.2989 -91101.2989 0.0000 -1470.7292 -1446.3204 389376.0663 -1470.7292 -1446.3204 LINE MINIMIZER BRACKET: DX 0.000709232 0.00141846 DU -0.420381 8.7882 DUDX -2890.31 1608.77 10688.4 PRESSURE: 2889 -1494.19 -13.2811 7.08713 -13.2811 -1423.51 51.4911 7.08713 51.4911 -1446.68 GPRESSURE: 2889 -1482.9 -9.26529 9.22627 -9.24417 -1415.12 51.4418 8.75046 53.7631 -1437.61 ENERGY: 2889 3201.5375 4089.8217 5658.8331 12.5955 -110618.6441 6545.5766 0.0000 0.0000 0.0000 -91110.2797 0.0000 -91110.2797 -91110.2797 0.0000 -1454.7928 -1445.2101 389376.0663 -1454.7928 -1445.2101 LINE MINIMIZER BRACKET: DX 0.000450092 0.00025914 DU -0.613015 0.192634 DUDX -2890.31 -37.8107 1608.77 PRESSURE: 2890 -1494.53 -13.3168 7.1095 -13.3168 -1423.48 51.6187 7.1095 51.6187 -1446.89 GPRESSURE: 2890 -1483.08 -9.20781 9.27131 -9.22543 -1414.99 51.5739 8.79405 53.9078 -1437.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2890 3201.7064 4089.7603 5658.8337 12.5946 -110618.7733 6545.6049 0.0000 0.0000 0.0000 -91110.2735 0.0000 -91110.2735 -91110.2735 0.0000 -1454.9622 -1445.2148 389376.0663 -1454.9622 -1445.2148 LINE MINIMIZER BRACKET: DX 0.000450092 2.5914e-05 DU -0.613015 0.00626711 DUDX -2890.31 -37.8107 126.722 PRESSURE: 2891 -1494.22 -13.2856 7.08881 -13.2856 -1423.5 51.5047 7.08881 51.5047 -1446.7 GPRESSURE: 2891 -1482.92 -9.2604 9.23033 -9.24317 -1415.1 51.4557 8.7544 53.7785 -1437.6 ENERGY: 2891 3201.5542 4089.8155 5658.8332 12.5954 -110618.6552 6545.5794 0.0000 0.0000 0.0000 -91110.2775 0.0000 -91110.2775 -91110.2775 0.0000 -1454.8078 -1445.2087 389376.0663 -1454.8078 -1445.2087 LINE MINIMIZER BRACKET: DX 0.000450092 2.5914e-06 DU -0.613015 0.00224337 DUDX -2890.31 -37.8107 -21.337 PRESSURE: 2892 -1494.19 -13.2811 7.08713 -13.2811 -1423.51 51.4911 7.08713 51.4911 -1446.68 GPRESSURE: 2892 -1482.9 -9.2653 9.22627 -9.24417 -1415.12 51.4418 8.75046 53.7631 -1437.61 ENERGY: 2892 3201.5375 4089.8217 5658.8331 12.5955 -110618.6441 6545.5766 0.0000 0.0000 0.0000 -91110.2797 0.0000 -91110.2797 -91110.2797 0.0000 -1454.7928 -1445.2101 389376.0663 -1454.7928 -1445.2101 LINE MINIMIZER REDUCING GRADIENT FROM 7970.84 TO 7.97084 PRESSURE: 2893 -1490.4 -10.2674 8.38175 -10.2674 -1426.36 49.7585 8.38175 49.7585 -1448.17 GPRESSURE: 2893 -1479.59 -7.34272 9.51752 -8.37649 -1417.48 49.6883 8.35517 51.4078 -1434.83 ENERGY: 2893 3202.6391 4088.6792 5658.7769 12.5479 -110622.5237 6545.8091 0.0000 0.0000 0.0000 -91114.0715 0.0000 -91114.0715 -91114.0715 0.0000 -1454.9765 -1443.9660 389376.0663 -1454.9765 -1443.9660 PRESSURE: 2894 -1488.5 -7.30782 9.67557 -7.30782 -1431 47.973 9.67557 47.973 -1451.28 GPRESSURE: 2894 -1476.4 -5.44795 9.87128 -7.52696 -1420.01 47.923 8.03193 49.0163 -1432.07 ENERGY: 2894 3206.2822 4088.1651 5658.7363 12.5089 -110626.4165 6546.2038 0.0000 0.0000 0.0000 -91114.5202 0.0000 -91114.5202 -91114.5202 0.0000 -1456.9285 -1442.8278 389376.0663 -1456.9285 -1442.8278 PRESSURE: 2895 -1490.79 -1.53886 12.2037 -1.53886 -1445.59 44.3717 12.2037 44.3717 -1463.05 GPRESSURE: 2895 -1470.83 -1.66603 10.7224 -5.81197 -1425.47 44.5054 7.53274 44.296 -1427.31 ENERGY: 2895 3221.2325 4089.0186 5658.7021 12.4570 -110634.5971 6547.5058 0.0000 0.0000 0.0000 -91105.6811 0.0000 -91105.6811 -91105.6811 0.0000 -1466.4758 -1441.2035 389376.0663 -1466.4758 -1441.2035 LINE MINIMIZER BRACKET: DX 0.000680814 0.00136163 DU -0.448668 8.83914 DUDX -3180.31 1629.61 11335.2 PRESSURE: 2896 -1489.06 -8.36118 9.20617 -8.36118 -1429.16 48.5966 9.20617 48.5966 -1449.97 GPRESSURE: 2896 -1477.62 -6.12693 9.72981 -7.83447 -1419.1 48.5364 8.13101 49.8528 -1433.03 ENERGY: 2896 3204.6933 4088.2762 5658.7490 12.5218 -110625.0615 6546.0443 0.0000 0.0000 0.0000 -91114.7769 0.0000 -91114.7769 -91114.7769 0.0000 -1456.0631 -1443.2537 389376.0663 -1456.0631 -1443.2537 LINE MINIMIZER BRACKET: DX 0.000438428 0.000242386 DU -0.705376 0.256708 DUDX -3180.31 -85.1784 1629.61 PRESSURE: 2897 -1489 -8.25055 9.249 -8.25055 -1429.34 48.5353 9.249 48.5353 -1450.1 GPRESSURE: 2897 -1477.51 -6.05419 9.73959 -7.79874 -1419.2 48.4763 8.11688 49.7709 -1432.95 ENERGY: 2897 3204.8377 4088.2615 5658.7476 12.5204 -110625.2067 6546.0593 0.0000 0.0000 0.0000 -91114.7802 0.0000 -91114.7802 -91114.7802 0.0000 -1456.1493 -1443.2200 389376.0663 -1456.1493 -1443.2200 LINE MINIMIZER BRACKET: DX 2.42386e-05 0.000218147 DU -0.00323617 0.259944 DUDX -85.1784 86.1249 1629.61 PRESSURE: 2898 -1489.02 -8.27182 9.24287 -8.27182 -1429.32 48.5486 9.24287 48.5486 -1450.08 GPRESSURE: 2898 -1477.54 -6.06768 9.74038 -7.80537 -1419.19 48.4893 8.12164 49.7884 -1432.97 ENERGY: 2898 3204.8091 4088.2643 5658.7479 12.5207 -110625.1843 6546.0564 0.0000 0.0000 0.0000 -91114.7860 0.0000 -91114.7860 -91114.7860 0.0000 -1456.1383 -1443.2326 389376.0663 -1456.1383 -1443.2326 LINE MINIMIZER BRACKET: DX 1.94863e-05 4.75223e-06 DU -0.00904835 0.00581218 DUDX -85.1784 52.5454 86.1249 PRESSURE: 2899 -1489.03 -8.28283 9.24105 -8.28283 -1429.3 48.5474 9.24105 48.5474 -1450.06 GPRESSURE: 2899 -1477.55 -6.07552 9.74129 -7.81054 -1419.18 48.488 8.12457 49.7887 -1432.96 ENERGY: 2899 3204.7975 4088.2655 5658.7480 12.5208 -110625.1683 6546.0552 0.0000 0.0000 0.0000 -91114.7814 0.0000 -91114.7814 -91114.7814 0.0000 -1456.1270 -1443.2311 389376.0663 -1456.1270 -1443.2311 LINE MINIMIZER BRACKET: DX 1.94863e-06 4.75223e-06 DU -0.00457034 0.00581218 DUDX 38.7925 52.5454 86.1249 PRESSURE: 2900 -1489.02 -8.27182 9.24287 -8.27182 -1429.32 48.5486 9.24287 48.5486 -1450.08 GPRESSURE: 2900 -1477.54 -6.06768 9.74038 -7.80537 -1419.19 48.4893 8.12164 49.7884 -1432.97 TIMING: 2900 CPU: 476.68, 0.158002/step Wall: 476.68, 0.158002/step, 0.0482785 hours remaining, 2581.332031 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: 2900 3204.8091 4088.2643 5658.7479 12.5207 -110625.1843 6546.0564 0.0000 0.0000 0.0000 -91114.7860 0.0000 -91114.7860 -91114.7860 0.0000 -1456.1383 -1443.2326 389376.0663 -1456.1383 -1443.2326 LINE MINIMIZER REDUCING GRADIENT FROM 7177.13 TO 7.17713 PRESSURE: 2901 -1483.95 -9.72505 8.57362 -9.72505 -1421.49 47.7783 8.57362 47.7783 -1451 GPRESSURE: 2901 -1475.44 -8.38838 8.89325 -9.57078 -1412.53 48.5387 7.63004 49.1919 -1438.44 ENERGY: 2901 3202.4380 4088.2619 5658.7192 12.5241 -110626.5280 6546.2939 0.0000 0.0000 0.0000 -91118.2910 0.0000 -91118.2910 -91118.2910 0.0000 -1452.1483 -1442.1359 389376.0663 -1452.1483 -1442.1359 PRESSURE: 2902 -1480.85 -11.1889 7.83369 -11.1889 -1415.37 47.0283 7.83369 47.0283 -1453.61 GPRESSURE: 2902 -1473.71 -10.6658 8.04629 -11.2812 -1406.13 48.6191 7.1438 48.6123 -1444.13 ENERGY: 2902 3202.3999 4088.7802 5658.7050 12.5358 -110628.0505 6546.6670 0.0000 0.0000 0.0000 -91118.9626 0.0000 -91118.9626 -91118.9626 0.0000 -1449.9443 -1441.3220 389376.0663 -1449.9443 -1441.3220 PRESSURE: 2903 -1480.16 -14.2187 6.17626 -14.2187 -1407.98 45.5653 6.17626 45.5653 -1463.55 GPRESSURE: 2903 -1470.96 -15.1634 6.37093 -14.6074 -1393.83 48.8825 6.18278 47.5403 -1455.84 ENERGY: 2903 3209.3448 4091.3781 5658.7201 12.5840 -110631.3121 6547.8433 0.0000 0.0000 0.0000 -91111.4418 0.0000 -91111.4418 -91111.4418 0.0000 -1450.5660 -1440.2139 389376.0663 -1450.5660 -1440.2139 LINE MINIMIZER BRACKET: DX 0.000704144 0.00140829 DU -0.671595 7.52079 DUDX -3013.53 1162.41 9579.32 PRESSURE: 2904 -1481.55 -10.7788 8.06648 -10.7788 -1416.93 47.209 8.06648 47.209 -1452.79 GPRESSURE: 2904 -1474.19 -10.038 8.30177 -10.8114 -1407.9 48.5691 7.30078 48.7461 -1442.61 ENERGY: 2904 3202.1778 4088.5860 5658.7074 12.5318 -110627.6637 6546.5507 0.0000 0.0000 0.0000 -91119.1099 0.0000 -91119.1099 -91119.1099 0.0000 -1450.4206 -1441.5665 389376.0663 -1450.4206 -1441.5665 LINE MINIMIZER BRACKET: DX 0.000510752 0.000193391 DU -0.818957 0.147362 DUDX -3013.53 13.7872 1162.41 PRESSURE: 2905 -1481.74 -10.6777 8.13489 -10.6777 -1417.34 47.2729 8.13489 47.2729 -1452.57 GPRESSURE: 2905 -1474.31 -9.8782 8.37751 -10.6931 -1408.36 48.5736 7.34906 48.7971 -1442.19 ENERGY: 2905 3202.1486 4088.5413 5658.7083 12.5308 -110627.5472 6546.5218 0.0000 0.0000 0.0000 -91119.0966 0.0000 -91119.0966 -91119.0966 0.0000 -1450.5525 -1441.6172 389376.0663 -1450.5525 -1441.6172 LINE MINIMIZER BRACKET: DX 5.10752e-05 0.000193391 DU -0.0133755 0.147362 DUDX -289.288 13.7872 1162.41 PRESSURE: 2906 -1481.57 -10.7713 8.06928 -10.7713 -1416.97 47.2192 8.06928 47.2192 -1452.77 GPRESSURE: 2906 -1474.2 -10.0246 8.3053 -10.8015 -1407.94 48.5732 7.30172 48.7547 -1442.57 ENERGY: 2906 3202.1743 4088.5814 5658.7075 12.5317 -110627.6512 6546.5478 0.0000 0.0000 0.0000 -91119.1084 0.0000 -91119.1084 -91119.1084 0.0000 -1450.4326 -1441.5705 389376.0663 -1450.4326 -1441.5705 LINE MINIMIZER BRACKET: DX 5.10752e-06 0.000193391 DU -0.00149178 0.147362 DUDX -16.51 13.7872 1162.41 PRESSURE: 2907 -1481.55 -10.778 8.06797 -10.778 -1416.93 47.2109 8.06797 47.2109 -1452.78 GPRESSURE: 2907 -1474.19 -10.0365 8.30336 -10.8101 -1407.9 48.5706 7.30213 48.7479 -1442.6 ENERGY: 2907 3202.1775 4088.5855 5658.7074 12.5317 -110627.6602 6546.5505 0.0000 0.0000 0.0000 -91119.1076 0.0000 -91119.1076 -91119.1076 0.0000 -1450.4197 -1441.5647 389376.0663 -1450.4197 -1441.5647 LINE MINIMIZER BRACKET: DX 5.10752e-07 0.000193391 DU -0.00231272 0.147362 DUDX 10.7682 13.7872 1162.41 PRESSURE: 2908 -1481.55 -10.7788 8.06648 -10.7788 -1416.93 47.209 8.06648 47.209 -1452.79 GPRESSURE: 2908 -1474.19 -10.038 8.30178 -10.8114 -1407.9 48.5691 7.30078 48.7461 -1442.61 ENERGY: 2908 3202.1778 4088.5860 5658.7074 12.5318 -110627.6637 6546.5507 0.0000 0.0000 0.0000 -91119.1099 0.0000 -91119.1099 -91119.1099 0.0000 -1450.4206 -1441.5665 389376.0663 -1450.4206 -1441.5665 LINE MINIMIZER REDUCING GRADIENT FROM 7719.18 TO 7.71918 PRESSURE: 2909 -1480.48 -11.7731 9.99699 -11.7731 -1414.41 43.7062 9.99699 43.7062 -1444.1 GPRESSURE: 2909 -1475.21 -10.5947 10.6331 -11.4696 -1409.16 44.2733 10.6158 44.174 -1439.02 ENERGY: 2909 3199.2903 4090.4168 5658.7076 12.5686 -110630.5616 6547.2434 0.0000 0.0000 0.0000 -91122.3348 0.0000 -91122.3348 -91122.3348 0.0000 -1446.3305 -1441.1311 389376.0663 -1446.3305 -1441.1311 PRESSURE: 2910 -1481.51 -12.8696 11.9415 -12.8696 -1413.88 40.1962 11.9415 40.1962 -1437.33 GPRESSURE: 2910 -1476.67 -11.1916 13.0264 -12.1604 -1410.86 39.9941 14.0003 39.6119 -1435.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2910 3199.4356 4092.8826 5658.7211 12.6146 -110633.6872 6548.0852 0.0000 0.0000 0.0000 -91121.9480 0.0000 -91121.9480 -91121.9480 0.0000 -1444.2402 -1441.1187 389376.0663 -1444.2402 -1441.1187 LINE MINIMIZER BRACKET: DX 0.000669713 0.000669713 DU -3.22489 0.38682 DUDX -7719.18 -2112.78 3512.16 PRESSURE: 2911 -1480.68 -12.1656 10.7419 -12.1656 -1413.98 42.3315 10.7419 42.3315 -1441.28 GPRESSURE: 2911 -1475.78 -10.7982 11.5441 -11.7147 -1409.79 42.5911 11.9211 42.3832 -1437.78 ENERGY: 2911 3198.9855 4091.3094 5658.7113 12.5855 -110631.8053 6547.5558 0.0000 0.0000 0.0000 -91122.6578 0.0000 -91122.6578 -91122.6578 0.0000 -1445.3147 -1441.1188 389376.0663 -1445.3147 -1441.1188 LINE MINIMIZER BRACKET: DX 0.000262967 0.000406746 DU -0.322954 0.709774 DUDX -2112.78 93.3803 3512.16 PRESSURE: 2912 -1480.63 -12.1215 10.6542 -12.1215 -1414.01 42.4679 10.6542 42.4679 -1441.54 GPRESSURE: 2912 -1475.7 -10.7734 11.4396 -11.6862 -1409.72 42.7579 11.7776 42.56 -1437.9 ENERGY: 2912 3198.9949 4091.2157 5658.7109 12.5838 -110631.6704 6547.5235 0.0000 0.0000 0.0000 -91122.6416 0.0000 -91122.6416 -91122.6416 0.0000 -1445.3936 -1441.1085 389376.0663 -1445.3936 -1441.1085 LINE MINIMIZER BRACKET: DX 2.62967e-05 0.000406746 DU -0.0162087 0.709774 DUDX -127.39 93.3803 3512.16 PRESSURE: 2913 -1480.69 -12.1652 10.728 -12.1652 -1413.99 42.3465 10.728 42.3465 -1441.3 GPRESSURE: 2913 -1475.79 -10.7994 11.5288 -11.7158 -1409.79 42.6093 11.9014 42.4025 -1437.8 ENERGY: 2913 3198.9862 4091.2999 5658.7113 12.5853 -110631.7977 6547.5526 0.0000 0.0000 0.0000 -91122.6623 0.0000 -91122.6623 -91122.6623 0.0000 -1445.3283 -1441.1236 389376.0663 -1445.3283 -1441.1236 LINE MINIMIZER BRACKET: DX 2.3667e-05 2.62967e-06 DU -0.0207167 0.00450805 DUDX -127.39 71.289 93.3803 PRESSURE: 2914 -1480.67 -12.1649 10.7202 -12.1649 -1413.99 42.3576 10.7202 42.3576 -1441.33 GPRESSURE: 2914 -1475.77 -10.8011 11.5193 -11.7169 -1409.78 42.6231 11.8886 42.4172 -1437.81 ENERGY: 2914 3198.9869 4091.2915 5658.7113 12.5852 -110631.7807 6547.5497 0.0000 0.0000 0.0000 -91122.6562 0.0000 -91122.6562 -91122.6562 0.0000 -1445.3306 -1441.1179 389376.0663 -1445.3306 -1441.1179 LINE MINIMIZER BRACKET: DX 2.3667e-06 2.62967e-06 DU -0.0060596 0.00450805 DUDX 51.4232 71.289 93.3803 PRESSURE: 2915 -1480.69 -12.1652 10.728 -12.1652 -1413.99 42.3465 10.728 42.3465 -1441.3 GPRESSURE: 2915 -1475.79 -10.7994 11.5287 -11.7158 -1409.79 42.6093 11.9014 42.4025 -1437.8 ENERGY: 2915 3198.9862 4091.2999 5658.7113 12.5853 -110631.7977 6547.5526 0.0000 0.0000 0.0000 -91122.6623 0.0000 -91122.6623 -91122.6623 0.0000 -1445.3283 -1441.1236 389376.0663 -1445.3283 -1441.1236 LINE MINIMIZER REDUCING GRADIENT FROM 6324.36 TO 6.32436 PRESSURE: 2916 -1482.22 -11.3511 10.7848 -11.3511 -1412.9 44.4206 10.7848 44.4206 -1444.54 GPRESSURE: 2916 -1478.32 -10.0246 11.2724 -11.0421 -1410.66 44.3678 11.5 44.2647 -1441.58 ENERGY: 2916 3198.3081 4092.6595 5658.7109 12.5943 -110634.6703 6547.8131 0.0000 0.0000 0.0000 -91124.5844 0.0000 -91124.5844 -91124.5844 0.0000 -1446.5538 -1443.5225 389376.0663 -1446.5538 -1443.5225 PRESSURE: 2917 -1484.23 -10.549 10.8212 -10.549 -1412.18 46.5618 10.8212 46.5618 -1448.22 GPRESSURE: 2917 -1480.98 -9.25099 11.0086 -10.3691 -1411.6 46.2116 11.0936 46.2032 -1445.49 ENERGY: 2917 3198.1973 4094.1572 5658.7134 12.6050 -110637.6134 6548.1027 0.0000 0.0000 0.0000 -91125.8377 0.0000 -91125.8377 -91125.8377 0.0000 -1448.2103 -1446.0214 389376.0663 -1448.2103 -1446.0214 PRESSURE: 2918 -1489.41 -9.00549 10.8318 -9.00549 -1411.95 50.8046 10.8318 50.8046 -1456.53 GPRESSURE: 2918 -1486.44 -7.717 10.456 -9.03773 -1413.68 49.8884 10.2608 50.0689 -1453.3 ENERGY: 2918 3199.6796 4097.5672 5658.7272 12.6321 -110643.5255 6548.7720 0.0000 0.0000 0.0000 -91126.1473 0.0000 -91126.1473 -91126.1473 0.0000 -1452.6309 -1451.1399 389376.0663 -1452.6309 -1451.1399 PRESSURE: 2919 -1504.24 -6.14547 10.8541 -6.14547 -1415.72 59.2934 10.8541 59.2934 -1477.59 GPRESSURE: 2919 -1497.67 -4.71754 9.50389 -6.40362 -1418.15 57.4265 8.75697 57.9463 -1469.53 ENERGY: 2919 3209.4892 4106.0449 5658.7896 12.7082 -110655.4084 6550.4898 0.0000 0.0000 0.0000 -91117.8867 0.0000 -91117.8867 -91117.8867 0.0000 -1465.8504 -1461.7855 389376.0663 -1465.8504 -1461.7855 LINE MINIMIZER BRACKET: DX 0.000727017 0.00145403 DU -0.309621 8.26064 DUDX -2342.95 1653.47 9715.33 PRESSURE: 2920 -1487.11 -9.58167 10.8127 -9.58167 -1411.85 49.1044 10.8127 49.1044 -1453.01 GPRESSURE: 2920 -1484.19 -8.29681 10.6566 -9.53542 -1412.81 48.407 10.5726 48.5158 -1450.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920 3198.8179 4096.1453 5658.7203 12.6205 -110641.1308 6548.4913 0.0000 0.0000 0.0000 -91126.3356 0.0000 -91126.3356 -91126.3356 0.0000 -1450.6568 -1449.0458 389376.0663 -1450.6568 -1449.0458 LINE MINIMIZER BRACKET: DX 0.00043796 0.000289057 DU -0.497874 0.188253 DUDX -2342.95 62.1563 1653.47 PRESSURE: 2921 -1486.81 -9.66963 10.8125 -9.66963 -1411.87 48.8475 10.8125 48.8475 -1452.53 GPRESSURE: 2921 -1483.88 -8.38548 10.69 -9.61112 -1412.7 48.1846 10.623 48.2829 -1449.68 ENERGY: 2921 3198.7187 4095.9374 5658.7194 12.6188 -110640.7915 6548.4504 0.0000 0.0000 0.0000 -91126.3467 0.0000 -91126.3467 -91126.3467 0.0000 -1450.4010 -1448.7534 389376.0663 -1450.4010 -1448.7534 LINE MINIMIZER BRACKET: DX 0.000394164 4.3796e-05 DU -0.508999 0.0111258 DUDX -2342.95 -178.677 62.1563 PRESSURE: 2922 -1486.87 -9.65037 10.8117 -9.65037 -1411.87 48.8982 10.8117 48.8982 -1452.63 GPRESSURE: 2922 -1483.94 -8.36609 10.6825 -9.59483 -1412.73 48.2284 10.6117 48.3286 -1449.78 ENERGY: 2922 3198.7385 4095.9802 5658.7196 12.6191 -110640.8641 6548.4588 0.0000 0.0000 0.0000 -91126.3479 0.0000 -91126.3479 -91126.3479 0.0000 -1450.4559 -1448.8165 389376.0663 -1450.4559 -1448.8165 LINE MINIMIZER BRACKET: DX 9.04213e-06 3.47538e-05 DU -0.00112668 0.0122525 DUDX -178.677 -128.994 62.1563 PRESSURE: 2923 -1486.9 -9.64326 10.8146 -9.64326 -1411.88 48.9276 10.8146 48.9276 -1452.68 GPRESSURE: 2923 -1483.98 -8.35887 10.6816 -9.58906 -1412.75 48.2536 10.6092 48.3551 -1449.82 ENERGY: 2923 3198.7488 4096.0022 5658.7197 12.6193 -110640.9047 6548.4632 0.0000 0.0000 0.0000 -91126.3514 0.0000 -91126.3514 -91126.3514 0.0000 -1450.4874 -1448.8518 389376.0663 -1450.4874 -1448.8518 LINE MINIMIZER BRACKET: DX 4.65485e-06 3.0099e-05 DU -0.00359282 0.0158454 DUDX -128.994 -103.391 62.1563 PRESSURE: 2924 -1486.92 -9.63983 10.8127 -9.63983 -1411.88 48.9456 10.8127 48.9456 -1452.71 GPRESSURE: 2924 -1484 -8.35511 10.6776 -9.58654 -1412.76 48.2695 10.604 48.3715 -1449.86 ENERGY: 2924 3198.7556 4096.0165 5658.7198 12.6194 -110640.9280 6548.4660 0.0000 0.0000 0.0000 -91126.3508 0.0000 -91126.3508 -91126.3508 0.0000 -1450.5049 -1448.8718 389376.0663 -1450.5049 -1448.8718 LINE MINIMIZER BRACKET: DX 4.65485e-06 3.0099e-06 DU -0.00359282 0.000660106 DUDX -128.994 -103.391 -86.8107 PRESSURE: 2925 -1486.9 -9.64326 10.8146 -9.64326 -1411.88 48.9276 10.8146 48.9276 -1452.68 GPRESSURE: 2925 -1483.98 -8.35887 10.6816 -9.58906 -1412.75 48.2536 10.6092 48.3551 -1449.82 ENERGY: 2925 3198.7488 4096.0022 5658.7197 12.6193 -110640.9047 6548.4632 0.0000 0.0000 0.0000 -91126.3514 0.0000 -91126.3514 -91126.3514 0.0000 -1450.4874 -1448.8518 389376.0663 -1450.4874 -1448.8518 LINE MINIMIZER REDUCING GRADIENT FROM 6411.19 TO 6.41119 PRESSURE: 2926 -1483.86 -8.05251 14.0438 -8.05251 -1412.77 47.1958 14.0438 47.1958 -1450.84 GPRESSURE: 2926 -1483 -6.91111 13.1524 -7.56247 -1413.49 47.5328 12.5535 48.5922 -1449.66 ENERGY: 2926 3198.3546 4098.6218 5658.6421 12.5903 -110646.3554 6548.6276 0.0000 0.0000 0.0000 -91129.5190 0.0000 -91129.5190 -91129.5190 0.0000 -1449.1558 -1448.7153 389376.0663 -1449.1558 -1448.7153 PRESSURE: 2927 -1482.45 -6.45388 17.2627 -6.45388 -1415.18 45.4951 17.2627 45.4951 -1450.44 GPRESSURE: 2927 -1482.25 -5.41265 15.6828 -5.46974 -1414.49 46.8659 14.552 48.873 -1449.69 ENERGY: 2927 3200.1412 4101.8055 5658.5762 12.5692 -110651.9237 6548.9070 0.0000 0.0000 0.0000 -91129.9247 0.0000 -91129.9247 -91129.9247 0.0000 -1449.3566 -1448.8100 389376.0663 -1449.3566 -1448.8100 PRESSURE: 2928 -1484.17 -3.52434 23.4685 -3.52434 -1424.03 42.0974 23.4685 42.0974 -1453.57 GPRESSURE: 2928 -1481.14 -2.52761 20.6967 -1.35496 -1416.68 45.6525 18.5217 49.5146 -1449.97 ENERGY: 2928 3210.2871 4109.8648 5658.4798 12.5502 -110662.9882 6549.8327 0.0000 0.0000 0.0000 -91121.9735 0.0000 -91121.9735 -91121.9735 0.0000 -1453.9253 -1449.2630 389376.0663 -1453.9253 -1449.2630 LINE MINIMIZER BRACKET: DX 0.000715773 0.00143155 DU -0.405688 7.95118 DUDX -2475.59 1475.94 9448.91 PRESSURE: 2929 -1482.78 -7.00701 16.1434 -7.00701 -1414.15 46.1191 16.1434 46.1191 -1450.44 GPRESSURE: 2929 -1482.5 -5.93477 14.8047 -6.20805 -1414.12 47.1111 13.8672 48.7799 -1449.68 ENERGY: 2929 3199.2438 4100.5903 5658.5987 12.5759 -110649.9177 6548.7925 0.0000 0.0000 0.0000 -91130.1166 0.0000 -91130.1166 -91130.1166 0.0000 -1449.1263 -1448.7668 389376.0663 -1449.1263 -1448.7668 LINE MINIMIZER BRACKET: DX 0.000457187 0.000258586 DU -0.597627 0.191939 DUDX -2475.59 46.0733 1475.94 PRESSURE: 2930 -1482.87 -7.10859 15.9405 -7.10859 -1413.95 46.2346 15.9405 46.2346 -1450.43 GPRESSURE: 2930 -1482.55 -6.03151 14.6448 -6.34034 -1414.01 47.1607 13.7425 48.7684 -1449.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2930 3199.1148 4100.3831 5658.6028 12.5772 -110649.5399 6548.7738 0.0000 0.0000 0.0000 -91130.0882 0.0000 -91130.0882 -91130.0882 0.0000 -1449.0818 -1448.7381 389376.0663 -1449.0818 -1448.7381 LINE MINIMIZER BRACKET: DX 4.57187e-05 0.000258586 DU -0.0284013 0.191939 DUDX -206.418 46.0733 1475.94 PRESSURE: 2931 -1482.8 -7.0173 16.1247 -7.0173 -1414.13 46.1323 16.1247 46.1323 -1450.45 GPRESSURE: 2931 -1482.51 -5.94457 14.7902 -6.2211 -1414.1 47.118 13.8564 48.7804 -1449.69 ENERGY: 2931 3199.2305 4100.5694 5658.5991 12.5760 -110649.8834 6548.7906 0.0000 0.0000 0.0000 -91130.1178 0.0000 -91130.1178 -91130.1178 0.0000 -1449.1251 -1448.7674 389376.0663 -1449.1251 -1448.7674 LINE MINIMIZER BRACKET: DX 4.11468e-05 4.57187e-06 DU -0.0296177 0.0012164 DUDX -206.418 20.8063 46.0733 PRESSURE: 2932 -1482.8 -7.02344 16.1083 -7.02344 -1414.11 46.1419 16.1083 46.1419 -1450.45 GPRESSURE: 2932 -1482.51 -5.95026 14.7777 -6.22955 -1414.09 47.1218 13.8469 48.7786 -1449.69 ENERGY: 2932 3199.2186 4100.5507 5658.5994 12.5761 -110649.8494 6548.7889 0.0000 0.0000 0.0000 -91130.1156 0.0000 -91130.1156 -91130.1156 0.0000 -1449.1209 -1448.7645 389376.0663 -1449.1209 -1448.7645 LINE MINIMIZER BRACKET: DX 4.11468e-06 4.57187e-06 DU -0.00219409 0.0012164 DUDX -1.92088 20.8063 46.0733 LINE MINIMIZER REDUCING GRADIENT FROM 6866.93 TO 6.86693 PRESSURE: 2933 -1482.36 -7.60164 11.5057 -7.60164 -1408.32 46.8897 11.5057 46.8897 -1446.84 GPRESSURE: 2933 -1484.73 -9.03321 11.3754 -7.85123 -1412.59 46.759 9.81792 48.6542 -1447.28 ENERGY: 2933 3197.4166 4101.6565 5658.6182 12.5354 -110652.8936 6549.1693 0.0000 0.0000 0.0000 -91133.4977 0.0000 -91133.4977 -91133.4977 0.0000 -1445.8404 -1448.1981 389376.0663 -1445.8404 -1448.1981 PRESSURE: 2934 -1483.47 -8.23824 6.93227 -8.23824 -1403.79 47.5877 6.93227 47.5877 -1444.61 GPRESSURE: 2934 -1487 -12.1166 8.06599 -9.46255 -1410.97 46.3788 5.87894 48.5019 -1444.94 ENERGY: 2934 3197.5326 4103.3638 5658.6487 12.5025 -110655.8431 6549.6785 0.0000 0.0000 0.0000 -91134.1169 0.0000 -91134.1169 -91134.1169 0.0000 -1443.9567 -1447.6369 389376.0663 -1443.9567 -1447.6369 PRESSURE: 2935 -1490.79 -9.6661 -2.30119 -9.6661 -1399.45 48.8775 -2.30119 48.8775 -1444.6 GPRESSURE: 2935 -1492.2 -18.2387 1.50642 -12.6009 -1408.32 45.6611 -1.91206 48.2127 -1440.7 ENERGY: 2935 3203.5390 4108.5787 5658.7445 12.4606 -110662.0422 6551.1087 0.0000 0.0000 0.0000 -91127.6106 0.0000 -91127.6106 -91127.6106 0.0000 -1444.9470 -1447.0751 389376.0663 -1444.9470 -1447.0751 LINE MINIMIZER BRACKET: DX 0.000676509 0.00135302 DU -0.61928 6.50633 DUDX -3014.3 850.837 8645.01 PRESSURE: 2936 -1483.07 -8.07946 8.01946 -8.07946 -1404.73 47.4209 8.01946 47.4209 -1445.04 GPRESSURE: 2936 -1486.46 -11.375 8.84566 -9.07426 -1411.33 46.4676 6.8087 48.5355 -1445.52 ENERGY: 2936 3197.3291 4102.8977 5658.6403 12.5097 -110655.1393 6549.5438 0.0000 0.0000 0.0000 -91134.2187 0.0000 -91134.2187 -91134.2187 0.0000 -1444.2808 -1447.7694 389376.0663 -1444.2808 -1447.7694 LINE MINIMIZER BRACKET: DX 0.000513564 0.000162944 DU -0.721036 0.101756 DUDX -3014.3 -81.6048 850.837 PRESSURE: 2937 -1483.1 -8.10174 7.91543 -8.10174 -1404.61 47.4481 7.91543 47.4481 -1444.99 GPRESSURE: 2937 -1486.51 -11.4552 8.77269 -9.12058 -1411.27 46.4699 6.72035 48.5426 -1445.45 ENERGY: 2937 3197.3445 4102.9427 5658.6411 12.5090 -110655.1978 6549.5569 0.0000 0.0000 0.0000 -91134.2037 0.0000 -91134.2037 -91134.2037 0.0000 -1444.2328 -1447.7441 389376.0663 -1444.2328 -1447.7441 LINE MINIMIZER BRACKET: DX 0.000513564 1.62944e-05 DU -0.721036 0.015043 DUDX -3014.3 -81.6048 11.6016 PRESSURE: 2938 -1483.07 -8.08753 8.00775 -8.08753 -1404.71 47.4237 8.00775 47.4237 -1445.04 GPRESSURE: 2938 -1486.46 -11.3888 8.83718 -9.08457 -1411.32 46.4679 6.7985 48.5363 -1445.51 ENERGY: 2938 3197.3306 4102.9022 5658.6404 12.5096 -110655.1444 6549.5451 0.0000 0.0000 0.0000 -91134.2165 0.0000 -91134.2165 -91134.2165 0.0000 -1444.2753 -1447.7662 389376.0663 -1444.2753 -1447.7662 LINE MINIMIZER BRACKET: DX 0.000513564 1.62944e-06 DU -0.721036 0.00220221 DUDX -3014.3 -81.6048 -72.2694 PRESSURE: 2939 -1483.07 -8.07947 8.01947 -8.07947 -1404.73 47.4208 8.01947 47.4208 -1445.04 GPRESSURE: 2939 -1486.46 -11.375 8.84567 -9.07426 -1411.33 46.4676 6.8087 48.5354 -1445.52 ENERGY: 2939 3197.3291 4102.8977 5658.6403 12.5097 -110655.1393 6549.5438 0.0000 0.0000 0.0000 -91134.2187 0.0000 -91134.2187 -91134.2187 0.0000 -1444.2808 -1447.7694 389376.0663 -1444.2808 -1447.7694 LINE MINIMIZER REDUCING GRADIENT FROM 6723.07 TO 6.72307 PRESSURE: 2940 -1479.24 -6.99814 11.7865 -6.99814 -1402.11 49.6701 11.7865 49.6701 -1443.95 GPRESSURE: 2940 -1480.8 -9.82108 13.4842 -6.7222 -1411.09 48.4074 12.0016 49.4648 -1446.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2940 3196.1678 4102.1728 5658.6877 12.4471 -110656.5511 6549.6756 0.0000 0.0000 0.0000 -91137.4000 0.0000 -91137.4000 -91137.4000 0.0000 -1441.7664 -1446.0585 389376.0663 -1441.7664 -1446.0585 PRESSURE: 2941 -1477.21 -5.99807 15.5656 -5.99807 -1400.92 51.8889 15.5656 51.8889 -1444.22 GPRESSURE: 2941 -1475.51 -8.29092 18.1502 -4.37965 -1410.93 50.3442 17.2331 50.3866 -1447.07 ENERGY: 2941 3196.9774 4102.0339 5658.7454 12.3928 -110658.0370 6549.9377 0.0000 0.0000 0.0000 -91137.9498 0.0000 -91137.9498 -91137.9498 0.0000 -1440.7830 -1444.5039 389376.0663 -1440.7830 -1444.5039 PRESSURE: 2942 -1478.06 -4.27006 23.0706 -4.27006 -1402.96 56.2336 23.0706 56.2336 -1449.06 GPRESSURE: 2942 -1465.54 -5.3184 27.5012 0.236552 -1410.91 54.2319 27.7135 52.2288 -1449 ENERGY: 2942 3204.5245 4103.5233 5658.8914 12.3093 -110661.1905 6550.8741 0.0000 0.0000 0.0000 -91131.0679 0.0000 -91131.0679 -91131.0679 0.0000 -1443.3574 -1441.8191 389376.0663 -1443.3574 -1441.8191 LINE MINIMIZER BRACKET: DX 0.000679541 0.00135908 DU -0.549794 6.88189 DUDX -2822.29 1093.71 8991.12 PRESSURE: 2943 -1477.67 -6.25652 14.4725 -6.25652 -1401.16 51.2663 14.4725 51.2663 -1444.04 GPRESSURE: 2943 -1477.05 -8.7066 16.7996 -5.0299 -1411.01 49.7984 15.7204 50.1332 -1446.87 ENERGY: 2943 3196.5428 4102.0137 5658.7278 12.4076 -110657.6474 6549.8487 0.0000 0.0000 0.0000 -91138.1068 0.0000 -91138.1068 -91138.1068 0.0000 -1440.9538 -1444.9793 389376.0663 -1440.9538 -1444.9793 LINE MINIMIZER BRACKET: DX 0.000484242 0.000195299 DU -0.706863 0.15707 DUDX -2822.29 -33.6123 1093.71 PRESSURE: 2944 -1477.62 -6.23503 14.5758 -6.23503 -1401.14 51.3394 14.5758 51.3394 -1444.06 GPRESSURE: 2944 -1476.9 -8.66893 16.929 -4.96865 -1411.02 49.864 15.8654 50.1691 -1446.9 ENERGY: 2944 3196.5789 4102.0135 5658.7295 12.4061 -110657.6935 6549.8571 0.0000 0.0000 0.0000 -91138.1084 0.0000 -91138.1084 -91138.1084 0.0000 -1440.9384 -1444.9380 389376.0663 -1440.9384 -1444.9380 LINE MINIMIZER BRACKET: DX 1.95299e-05 0.000175769 DU -0.00153477 0.158604 DUDX -33.6123 79.0405 1093.71 PRESSURE: 2945 -1477.63 -6.23995 14.5472 -6.23995 -1401.15 51.3203 14.5472 51.3203 -1444.05 GPRESSURE: 2945 -1476.94 -8.67805 16.894 -4.98381 -1411.02 49.8466 15.8266 50.1594 -1446.89 ENERGY: 2945 3196.5697 4102.0135 5658.7291 12.4064 -110657.6827 6549.8550 0.0000 0.0000 0.0000 -91138.1089 0.0000 -91138.1089 -91138.1089 0.0000 -1440.9429 -1444.9493 389376.0663 -1440.9429 -1444.9493 LINE MINIMIZER BRACKET: DX 1.46333e-05 4.89656e-06 DU -0.0020956 0.000560827 DUDX -33.6123 50.8152 79.0405 PRESSURE: 2946 -1477.63 -6.2445 14.538 -6.2445 -1401.15 51.3144 14.538 51.3144 -1444.05 GPRESSURE: 2946 -1476.95 -8.68418 16.8825 -4.99224 -1411.02 49.8415 15.8131 50.157 -1446.89 ENERGY: 2946 3196.5661 4102.0135 5658.7289 12.4066 -110657.6788 6549.8542 0.0000 0.0000 0.0000 -91138.1094 0.0000 -91138.1094 -91138.1094 0.0000 -1440.9450 -1444.9538 389376.0663 -1440.9450 -1444.9538 LINE MINIMIZER BRACKET: DX 1.27171e-05 1.91626e-06 DU -0.00259779 0.000502194 DUDX -33.6123 39.7552 50.8152 PRESSURE: 2947 -1477.64 -6.2431 14.5321 -6.2431 -1401.15 51.3107 14.5321 51.3107 -1444.05 GPRESSURE: 2947 -1476.96 -8.68378 16.8749 -4.99356 -1411.01 49.8383 15.8046 50.1558 -1446.89 ENERGY: 2947 3196.5638 4102.0136 5658.7288 12.4067 -110657.6739 6549.8536 0.0000 0.0000 0.0000 -91138.1074 0.0000 -91138.1074 -91138.1074 0.0000 -1440.9440 -1444.9546 389376.0663 -1440.9440 -1444.9546 LINE MINIMIZER BRACKET: DX 1.27171e-06 1.91626e-06 DU -0.00200065 0.000502194 DUDX 32.392 39.7552 50.8152 PRESSURE: 2948 -1477.63 -6.2445 14.538 -6.2445 -1401.15 51.3144 14.538 51.3144 -1444.05 GPRESSURE: 2948 -1476.95 -8.68418 16.8825 -4.99224 -1411.02 49.8415 15.8131 50.157 -1446.89 ENERGY: 2948 3196.5661 4102.0135 5658.7289 12.4066 -110657.6788 6549.8542 0.0000 0.0000 0.0000 -91138.1094 0.0000 -91138.1094 -91138.1094 0.0000 -1440.9450 -1444.9538 389376.0663 -1440.9450 -1444.9538 LINE MINIMIZER REDUCING GRADIENT FROM 6640.64 TO 6.64064 PRESSURE: 2949 -1482.69 -6.81678 13.1326 -6.81678 -1401.75 50.7231 13.1326 50.7231 -1444.11 GPRESSURE: 2949 -1481.07 -9.33773 14.8946 -5.90559 -1409.56 49.2166 14.6935 49.0769 -1446.39 ENERGY: 2949 3197.8353 4099.7702 5658.6604 12.3500 -110659.8808 6550.2290 0.0000 0.0000 0.0000 -91141.0359 0.0000 -91141.0359 -91141.0359 0.0000 -1442.8509 -1445.6748 389376.0663 -1442.8509 -1445.6748 PRESSURE: 2950 -1489.6 -7.50467 11.6688 -7.50467 -1404.04 50.1193 11.6688 50.1193 -1445.61 GPRESSURE: 2950 -1485.61 -10.0553 12.8774 -6.8866 -1408.48 48.5843 13.5393 47.9918 -1446.05 TIMING: 2950 CPU: 484.58, 0.158009/step Wall: 484.58, 0.158009/step, 0.0460859 hours remaining, 2581.222656 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: 2950 3201.1538 4098.1793 5658.6031 12.3008 -110662.2643 6550.7236 0.0000 0.0000 0.0000 -91141.3037 0.0000 -91141.3037 -91141.3037 0.0000 -1446.4183 -1446.7119 389376.0663 -1446.4183 -1446.7119 PRESSURE: 2951 -1508.46 -9.24432 8.70987 -9.24432 -1413.11 48.9091 8.70987 48.9091 -1452.92 GPRESSURE: 2951 -1495.43 -11.6942 8.8568 -9.01948 -1406.77 47.3644 11.263 45.8349 -1445.86 ENERGY: 2951 3213.9664 4096.9419 5658.5222 12.2248 -110667.2050 6552.0893 0.0000 0.0000 0.0000 -91133.4604 0.0000 -91133.4604 -91133.4604 0.0000 -1458.1627 -1449.3545 389376.0663 -1458.1627 -1449.3545 LINE MINIMIZER BRACKET: DX 0.000668117 0.00133623 DU -0.267815 7.84336 DUDX -2460.03 1730.66 10161.2 PRESSURE: 2952 -1486.62 -7.21401 12.2735 -7.21401 -1403.03 50.3259 12.2735 50.3259 -1444.86 GPRESSURE: 2952 -1483.77 -9.75684 13.7036 -6.48407 -1409 48.801 14.0172 48.3909 -1446.2 ENERGY: 2952 3199.5591 4098.7467 5658.6250 12.3199 -110661.3452 6550.5081 0.0000 0.0000 0.0000 -91141.5864 0.0000 -91141.5864 -91141.5864 0.0000 -1444.8397 -1446.3227 389376.0663 -1444.8397 -1446.3227 LINE MINIMIZER BRACKET: DX 0.000396881 0.000271235 DU -0.550501 0.282686 DUDX -2460.03 27.7934 1730.66 PRESSURE: 2953 -1486.2 -7.17321 12.3809 -7.17321 -1402.89 50.3622 12.3809 50.3622 -1444.75 GPRESSURE: 2953 -1483.49 -9.7152 13.8433 -6.42536 -1409.06 48.8391 14.105 48.4556 -1446.21 ENERGY: 2953 3199.3542 4098.8387 5658.6284 12.3228 -110661.1932 6550.4782 0.0000 0.0000 0.0000 -91141.5709 0.0000 -91141.5709 -91141.5709 0.0000 -1444.6117 -1446.2501 389376.0663 -1444.6117 -1446.2501 LINE MINIMIZER BRACKET: DX 3.96881e-05 0.000271235 DU -0.015527 0.282686 DUDX -221.073 27.7934 1730.66 PRESSURE: 2954 -1486.57 -7.2085 12.285 -7.2085 -1403.02 50.3278 12.285 50.3278 -1444.85 GPRESSURE: 2954 -1483.74 -9.75092 13.7186 -6.47687 -1409 48.8029 14.0269 48.3957 -1446.2 ENERGY: 2954 3199.5383 4098.7558 5658.6253 12.3202 -110661.3256 6550.5051 0.0000 0.0000 0.0000 -91141.5809 0.0000 -91141.5809 -91141.5809 0.0000 -1444.8123 -1446.3110 389376.0663 -1444.8123 -1446.3110 LINE MINIMIZER BRACKET: DX 3.96881e-06 0.000271235 DU -0.00552154 0.282686 DUDX 2.91562 27.7934 1730.66 PRESSURE: 2955 -1486.62 -7.21401 12.2736 -7.21401 -1403.03 50.3259 12.2736 50.3259 -1444.86 GPRESSURE: 2955 -1483.77 -9.75684 13.7036 -6.48408 -1409 48.801 14.0172 48.3909 -1446.2 ENERGY: 2955 3199.5591 4098.7467 5658.6250 12.3199 -110661.3452 6550.5081 0.0000 0.0000 0.0000 -91141.5864 0.0000 -91141.5864 -91141.5864 0.0000 -1444.8397 -1446.3227 389376.0663 -1444.8397 -1446.3227 LINE MINIMIZER REDUCING GRADIENT FROM 6587.89 TO 6.58789 PRESSURE: 2956 -1489.5 -6.17607 13.5438 -6.17607 -1410.97 50.1205 13.5438 50.1205 -1450.75 GPRESSURE: 2956 -1485.2 -8.30347 14.5215 -5.17093 -1408.77 49.6096 14.8945 48.9208 -1446.23 ENERGY: 2956 3201.0725 4096.0325 5658.5526 12.3402 -110663.5419 6550.8327 0.0000 0.0000 0.0000 -91144.7114 0.0000 -91144.7114 -91144.7114 0.0000 -1450.4050 -1446.7330 389376.0663 -1450.4050 -1446.7330 PRESSURE: 2957 -1493.95 -5.27531 14.8068 -5.27531 -1420.31 49.8428 14.8068 49.8428 -1458.11 GPRESSURE: 2957 -1486.79 -6.9402 15.3465 -3.93673 -1408.64 50.3498 15.779 49.3724 -1446.46 ENERGY: 2957 3204.4572 4093.8564 5658.4921 12.3659 -110665.7843 6551.2627 0.0000 0.0000 0.0000 -91145.3501 0.0000 -91145.3501 -91145.3501 0.0000 -1457.4581 -1447.2964 389376.0663 -1457.4581 -1447.2964 PRESSURE: 2958 -1507.76 -3.70385 17.3617 -3.70385 -1443.41 49.3422 17.3617 49.3422 -1476.72 GPRESSURE: 2958 -1490.61 -4.29033 17.074 -1.53696 -1408.86 51.8902 17.6531 50.3117 -1447.01 ENERGY: 2958 3216.8551 4091.1241 5658.4066 12.4332 -110670.3432 6552.4510 0.0000 0.0000 0.0000 -91139.0731 0.0000 -91139.0731 -91139.0731 0.0000 -1475.9616 -1448.8272 389376.0663 -1475.9616 -1448.8272 LINE MINIMIZER BRACKET: DX 0.000662724 0.00132545 DU -0.638652 6.27703 DUDX -2835.72 927.376 8501.75 PRESSURE: 2959 -1492.73 -5.49268 14.4866 -5.49268 -1417.88 49.9015 14.4866 49.9015 -1456.12 GPRESSURE: 2959 -1486.4 -7.27773 15.1333 -4.2413 -1408.66 50.1596 15.5497 49.2538 -1446.34 ENERGY: 2959 3203.4539 4094.3401 5658.5058 12.3591 -110665.2173 6551.1473 0.0000 0.0000 0.0000 -91145.4111 0.0000 -91145.4111 -91145.4111 0.0000 -1455.5782 -1447.1308 389376.0663 -1455.5782 -1447.1308 LINE MINIMIZER BRACKET: DX 0.000500224 0.000162501 DU -0.699625 0.0609725 DUDX -2835.72 3.18071 927.376 LINE MINIMIZER REDUCING GRADIENT FROM 5963.68 TO 5.96368 PRESSURE: 2960 -1495.35 -2.074 10.6619 -2.074 -1414.97 50.6079 10.6619 50.6079 -1456.27 GPRESSURE: 2960 -1487.83 -5.88071 11.5217 -2.41398 -1405.63 50.5892 11.4396 49.131 -1444.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2960 3202.9585 4092.3843 5658.4897 12.4236 -110665.8699 6551.2856 0.0000 0.0000 0.0000 -91148.3283 0.0000 -91148.3283 -91148.3283 0.0000 -1455.5280 -1445.9845 389376.0663 -1455.5280 -1445.9845 PRESSURE: 2961 -1499.57 1.21805 6.90546 1.21805 -1413.39 51.3806 6.90546 51.3806 -1457.57 GPRESSURE: 2961 -1489.63 -4.57727 7.967 -0.678158 -1402.76 51.0865 7.40311 49.0794 -1442.66 ENERGY: 2961 3204.2888 4090.8708 5658.4835 12.4968 -110666.5744 6551.5096 0.0000 0.0000 0.0000 -91148.9248 0.0000 -91148.9248 -91148.9248 0.0000 -1456.8430 -1445.0167 389376.0663 -1456.8430 -1445.0167 PRESSURE: 2962 -1512.22 7.73995 -0.528617 7.73995 -1414.08 52.7725 -0.528617 52.7725 -1464.12 GPRESSURE: 2962 -1493.68 -1.97091 0.901073 2.80651 -1397.34 51.9289 -0.627905 48.8247 -1439.53 ENERGY: 2962 3212.4349 4089.1707 5658.5014 12.6700 -110668.0462 6552.2244 0.0000 0.0000 0.0000 -91143.0448 0.0000 -91143.0448 -91143.0448 0.0000 -1463.4714 -1443.5187 389376.0663 -1463.4714 -1443.5187 LINE MINIMIZER BRACKET: DX 0.000687756 0.00137551 DU -0.596568 5.87999 DUDX -2566.11 836.517 7668.24 PRESSURE: 2963 -1498.37 0.408579 7.8517 0.408579 -1413.66 51.1961 7.8517 51.1961 -1457.1 GPRESSURE: 2963 -1489.14 -4.90077 8.86588 -1.10863 -1403.46 50.9712 8.41842 49.0956 -1443.07 ENERGY: 2963 3203.7931 4091.2014 5658.4841 12.4780 -110666.3790 6551.4466 0.0000 0.0000 0.0000 -91148.9759 0.0000 -91148.9759 -91148.9759 0.0000 -1456.3764 -1445.2196 389376.0663 -1456.3764 -1445.2196 LINE MINIMIZER BRACKET: DX 0.000518935 0.000168822 DU -0.647626 0.0510584 DUDX -2566.11 0.548373 836.517 LINE MINIMIZER REDUCING GRADIENT FROM 6719.15 TO 6.71915 PRESSURE: 2964 -1494.43 -4.48836 10.2535 -4.48836 -1413.61 52.3614 10.2535 52.3614 -1454.67 GPRESSURE: 2964 -1485.37 -9.47996 11.7135 -5.18478 -1405.96 51.5137 11.1392 50.1806 -1444.76 ENERGY: 2964 3202.3779 4090.3155 5658.4482 12.5057 -110666.7967 6551.2668 0.0000 0.0000 0.0000 -91151.8827 0.0000 -91151.8827 -91151.8827 0.0000 -1454.2355 -1445.3625 389376.0663 -1454.2355 -1445.3625 PRESSURE: 2965 -1492.04 -9.44058 12.6478 -9.44058 -1415.03 53.5473 12.6478 53.5473 -1453.81 GPRESSURE: 2965 -1481.78 -14.0718 14.5485 -9.27659 -1408.68 52.0704 13.8536 51.2686 -1446.78 ENERGY: 2965 3203.1396 4089.8856 5658.4210 12.5404 -110667.2711 6551.1804 0.0000 0.0000 0.0000 -91152.1041 0.0000 -91152.1041 -91152.1041 0.0000 -1453.6239 -1445.7457 389376.0663 -1453.6239 -1445.7457 PRESSURE: 2966 -1492.52 -19.5368 17.4611 -19.5368 -1422.03 56.1079 17.4611 56.1079 -1456.19 GPRESSURE: 2966 -1475.76 -23.3309 20.2163 -17.5434 -1414.47 53.3592 19.2801 53.5978 -1451.21 ENERGY: 2966 3211.2081 4090.3926 5658.3939 12.6310 -110668.3211 6551.2971 0.0000 0.0000 0.0000 -91144.3984 0.0000 -91144.3984 -91144.3984 0.0000 -1456.9158 -1447.1490 389376.0663 -1456.9158 -1447.1490 LINE MINIMIZER BRACKET: DX 0.000638386 0.00127677 DU -0.221447 7.7058 DUDX -2489.42 1746.57 10254.5 PRESSURE: 2967 -1492.82 -7.37062 11.6732 -7.37062 -1414.27 53.0378 11.6732 53.0378 -1453.96 GPRESSURE: 2967 -1483.24 -12.1544 13.3939 -7.56803 -1407.53 51.8192 12.7469 50.8032 -1445.88 ENERGY: 2967 3202.5571 4090.0095 5658.4313 12.5251 -110667.0584 6551.2049 0.0000 0.0000 0.0000 -91152.3306 0.0000 -91152.3306 -91152.3306 0.0000 -1453.6854 -1445.5501 389376.0663 -1453.6854 -1445.5501 LINE MINIMIZER BRACKET: DX 0.000372083 0.000266302 DU -0.447909 0.226462 DUDX -2489.42 -21.7313 1746.57 PRESSURE: 2968 -1492.73 -7.56813 11.7668 -7.56813 -1414.33 53.0864 11.7668 53.0864 -1453.92 GPRESSURE: 2968 -1483.09 -12.3376 13.5047 -7.72978 -1407.65 51.8412 12.8534 50.8474 -1445.95 ENERGY: 2968 3202.5983 4089.9935 5658.4302 12.5265 -110667.0736 6551.2017 0.0000 0.0000 0.0000 -91152.3234 0.0000 -91152.3234 -91152.3234 0.0000 -1453.6617 -1445.5619 389376.0663 -1453.6617 -1445.5619 LINE MINIMIZER BRACKET: DX 0.000372083 2.66302e-05 DU -0.447909 0.00716521 DUDX -2489.42 -21.7313 154.968 PRESSURE: 2969 -1492.81 -7.39026 11.6843 -7.39026 -1414.28 53.0421 11.6843 53.0421 -1453.96 GPRESSURE: 2969 -1483.22 -12.1725 13.4067 -7.58374 -1407.55 51.8209 12.7594 50.8072 -1445.89 ENERGY: 2969 3202.5610 4090.0078 5658.4312 12.5252 -110667.0623 6551.2046 0.0000 0.0000 0.0000 -91152.3325 0.0000 -91152.3325 -91152.3325 0.0000 -1453.6852 -1445.5533 389376.0663 -1453.6852 -1445.5533 LINE MINIMIZER BRACKET: DX 2.66302e-06 2.39672e-05 DU -0.00184572 0.00901093 DUDX -21.7313 -4.04433 154.968 LINE MINIMIZER REDUCING GRADIENT FROM 7086.04 TO 7.08604 PRESSURE: 2970 -1493.09 -7.68151 10.9716 -7.68151 -1413.35 50.032 10.9716 50.032 -1454.73 GPRESSURE: 2970 -1486.37 -10.0533 12.4866 -6.07223 -1406.56 50.1659 12.0409 50.5683 -1448.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970 3202.0050 4090.7437 5658.3437 12.5230 -110670.1489 6551.0548 0.0000 0.0000 0.0000 -91155.4788 0.0000 -91155.4788 -91155.4788 0.0000 -1453.7230 -1447.0670 389376.0663 -1453.7230 -1447.0670 PRESSURE: 2971 -1495.13 -8.11358 10.2436 -8.11358 -1413.93 46.9945 10.2436 46.9945 -1457.07 GPRESSURE: 2971 -1489.83 -8.04143 11.5447 -4.66976 -1405.74 48.4815 11.2969 50.3025 -1450.87 ENERGY: 2971 3203.2745 4091.8720 5658.2669 12.5262 -110673.3550 6551.0008 0.0000 0.0000 0.0000 -91156.4147 0.0000 -91156.4147 -91156.4147 0.0000 -1455.3757 -1448.8131 389376.0663 -1455.3757 -1448.8131 PRESSURE: 2972 -1504.3 -8.97975 8.80431 -8.97975 -1419.51 41.0312 8.80431 41.0312 -1466.02 GPRESSURE: 2972 -1497.43 -3.95196 9.65644 -1.78754 -1404.47 45.2401 9.81838 49.8708 -1456.36 ENERGY: 2972 3211.3045 4095.3062 5658.1464 12.5490 -110679.8790 6551.1915 0.0000 0.0000 0.0000 -91151.3813 0.0000 -91151.3813 -91151.3813 0.0000 -1463.2758 -1452.7526 389376.0663 -1463.2758 -1452.7526 LINE MINIMIZER BRACKET: DX 0.000616652 0.0012333 DU -0.935885 5.03339 DUDX -3380.93 333.122 7805.38 PRESSURE: 2973 -1494.86 -8.05112 10.323 -8.05112 -1413.8 47.3186 10.323 47.3186 -1456.8 GPRESSURE: 2973 -1489.48 -8.22535 11.6466 -4.79077 -1405.82 48.6698 11.3786 50.3493 -1450.64 ENERGY: 2973 3203.0653 4091.7415 5658.2741 12.5256 -110673.0460 6551.0018 0.0000 0.0000 0.0000 -91156.4377 0.0000 -91156.4377 -91156.4377 0.0000 -1455.1547 -1448.6451 389376.0663 -1455.1547 -1448.6451 LINE MINIMIZER BRACKET: DX 0.000554987 6.16652e-05 DU -0.9589 0.023015 DUDX -3380.93 -38.738 333.122 PRESSURE: 2974 -1494.88 -8.06262 10.3184 -8.06262 -1413.82 47.2872 10.3184 47.2872 -1456.83 GPRESSURE: 2974 -1489.51 -8.21239 11.6396 -4.78408 -1405.81 48.6515 11.3739 50.3458 -1450.66 ENERGY: 2974 3203.0854 4091.7544 5658.2733 12.5257 -110673.0758 6551.0017 0.0000 0.0000 0.0000 -91156.4354 0.0000 -91156.4354 -91156.4354 0.0000 -1455.1750 -1448.6607 389376.0663 -1455.1750 -1448.6607 LINE MINIMIZER BRACKET: DX 0.000554987 6.16652e-06 DU -0.9589 0.00232129 DUDX -3380.93 -38.738 -1.58409 PRESSURE: 2975 -1494.86 -8.05112 10.323 -8.05112 -1413.8 47.3186 10.323 47.3186 -1456.8 GPRESSURE: 2975 -1489.48 -8.22535 11.6466 -4.79077 -1405.82 48.6698 11.3786 50.3493 -1450.64 ENERGY: 2975 3203.0653 4091.7415 5658.2741 12.5256 -110673.0460 6551.0018 0.0000 0.0000 0.0000 -91156.4377 0.0000 -91156.4377 -91156.4377 0.0000 -1455.1547 -1448.6451 389376.0663 -1455.1547 -1448.6451 LINE MINIMIZER REDUCING GRADIENT FROM 6439.7 TO 6.4397 PRESSURE: 2976 -1492.9 -6.21266 10.2517 -6.21266 -1414.27 49.1267 10.2517 49.1267 -1456.92 GPRESSURE: 2976 -1489.06 -7.49001 11.0973 -4.63467 -1405.76 51.4062 10.2254 53.8782 -1447.8 ENERGY: 2976 3202.3898 4094.0289 5658.2299 12.4916 -110677.0368 6550.4916 0.0000 0.0000 0.0000 -91159.4051 0.0000 -91159.4051 -91159.4051 0.0000 -1454.6965 -1447.5407 389376.0663 -1454.6965 -1447.5407 PRESSURE: 2977 -1492.43 -4.50277 10.1413 -4.50277 -1416.03 50.9469 10.1413 50.9469 -1458.53 GPRESSURE: 2977 -1488.82 -6.83608 10.4984 -4.55815 -1405.78 54.1505 9.02196 57.406 -1445.24 ENERGY: 2977 3203.4229 4096.7894 5658.1948 12.4634 -110681.0882 6550.0750 0.0000 0.0000 0.0000 -91160.1427 0.0000 -91160.1427 -91160.1427 0.0000 -1455.6632 -1446.6134 389376.0663 -1455.6632 -1446.6134 PRESSURE: 2978 -1495.94 -1.20646 9.84118 -1.20646 -1423.58 54.6722 9.84118 54.6722 -1466.05 GPRESSURE: 2978 -1488.83 -5.52729 9.21454 -4.39983 -1406.17 59.7177 6.54332 64.526 -1440.81 ENERGY: 2978 3210.6283 4103.7274 5658.1559 12.4243 -110689.3646 6549.5316 0.0000 0.0000 0.0000 -91154.8971 0.0000 -91154.8971 -91154.8971 0.0000 -1461.8579 -1445.2712 389376.0663 -1461.8579 -1445.2712 LINE MINIMIZER BRACKET: DX 0.000641141 0.00128228 DU -0.737645 5.24565 DUDX -2935.85 575.368 7634.41 PRESSURE: 2979 -1492.41 -4.78184 10.1682 -4.78184 -1415.64 50.6407 10.1682 50.6407 -1458.18 GPRESSURE: 2979 -1488.86 -6.94005 10.6055 -4.56757 -1405.76 53.6896 9.23194 56.8142 -1445.67 ENERGY: 2979 3203.1319 4096.2964 5658.2000 12.4677 -110680.4156 6550.1379 0.0000 0.0000 0.0000 -91160.1818 0.0000 -91160.1818 -91160.1818 0.0000 -1455.4101 -1446.7620 389376.0663 -1455.4101 -1446.7620 LINE MINIMIZER BRACKET: DX 0.000534271 0.00010687 DU -0.776687 0.0390417 DUDX -2935.85 -10.6332 575.368 PRESSURE: 2980 -1492.4 -4.75758 10.1662 -4.75758 -1415.67 50.6733 10.1662 50.6733 -1458.21 GPRESSURE: 2980 -1488.85 -6.93448 10.5953 -4.5707 -1405.76 53.7377 9.21171 56.8753 -1445.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980 3203.1589 4096.3451 5658.1994 12.4673 -110680.4787 6550.1314 0.0000 0.0000 0.0000 -91160.1765 0.0000 -91160.1765 -91160.1765 0.0000 -1455.4295 -1446.7432 389376.0663 -1455.4295 -1446.7432 LINE MINIMIZER BRACKET: DX 0.000534271 1.0687e-05 DU -0.776687 0.00526939 DUDX -2935.85 -10.6332 47.9849 PRESSURE: 2981 -1492.41 -4.77769 10.169 -4.77769 -1415.64 50.6429 10.169 50.6429 -1458.18 GPRESSURE: 2981 -1488.85 -6.93778 10.6055 -4.5663 -1405.76 53.6932 9.23085 56.8192 -1445.66 ENERGY: 2981 3203.1346 4096.3013 5658.1999 12.4677 -110680.4202 6550.1372 0.0000 0.0000 0.0000 -91160.1795 0.0000 -91160.1795 -91160.1795 0.0000 -1455.4103 -1446.7584 389376.0663 -1455.4103 -1446.7584 LINE MINIMIZER BRACKET: DX 0.000534271 1.0687e-06 DU -0.776687 0.00227397 DUDX -2935.85 -10.6332 -4.77769 PRESSURE: 2982 -1492.41 -4.78184 10.1682 -4.78184 -1415.64 50.6407 10.1682 50.6407 -1458.18 GPRESSURE: 2982 -1488.86 -6.94005 10.6055 -4.56757 -1405.76 53.6896 9.23195 56.8142 -1445.67 ENERGY: 2982 3203.1319 4096.2964 5658.2000 12.4677 -110680.4156 6550.1379 0.0000 0.0000 0.0000 -91160.1818 0.0000 -91160.1818 -91160.1818 0.0000 -1455.4101 -1446.7620 389376.0663 -1455.4101 -1446.7620 LINE MINIMIZER REDUCING GRADIENT FROM 6502.35 TO 6.50235 PRESSURE: 2983 -1490.85 -3.12991 9.24643 -3.12991 -1414.65 52.5441 9.24643 52.5441 -1455.8 GPRESSURE: 2983 -1487.32 -5.45869 10.2068 -2.95146 -1407.93 54.5337 8.21419 57.3059 -1448.03 ENERGY: 2983 3201.2150 4098.4449 5658.1635 12.4131 -110682.9742 6549.6234 0.0000 0.0000 0.0000 -91163.1143 0.0000 -91163.1143 -91163.1143 0.0000 -1453.7664 -1447.7611 389376.0663 -1453.7664 -1447.7611 PRESSURE: 2984 -1490.88 -1.47582 8.44273 -1.47582 -1414.92 54.3601 8.44273 54.3601 -1454.75 GPRESSURE: 2984 -1486.07 -3.92613 9.92373 -1.29311 -1410.13 55.2908 7.31824 57.7107 -1450.51 ENERGY: 2984 3201.0596 4101.1236 5658.1367 12.3655 -110685.5534 6549.2026 0.0000 0.0000 0.0000 -91163.6654 0.0000 -91163.6654 -91163.6654 0.0000 -1453.5168 -1448.9022 389376.0663 -1453.5168 -1448.9022 PRESSURE: 2985 -1495.51 1.6234 6.83196 1.6234 -1419.41 57.8281 6.83196 57.8281 -1456.42 GPRESSURE: 2985 -1484.11 -0.972673 9.34356 1.93898 -1414.82 56.6642 5.51823 58.3368 -1455.66 ENERGY: 2985 3206.0419 4108.0829 5658.1152 12.2918 -110690.6895 6548.6516 0.0000 0.0000 0.0000 -91157.5060 0.0000 -91157.5060 -91157.5060 0.0000 -1457.1124 -1451.5294 389376.0663 -1457.1124 -1451.5294 LINE MINIMIZER BRACKET: DX 0.000627808 0.00125562 DU -0.551071 6.15938 DUDX -2748.94 1015.55 8594.83 PRESSURE: 2986 -1490.69 -1.92761 8.64497 -1.92761 -1414.71 53.8502 8.64497 53.8502 -1454.92 GPRESSURE: 2986 -1486.35 -4.34952 9.9864 -1.75131 -1409.53 55.0661 7.54667 57.5804 -1449.85 ENERGY: 2986 3200.9284 4100.3530 5658.1429 12.3776 -110684.8534 6549.3062 0.0000 0.0000 0.0000 -91163.7454 0.0000 -91163.7454 -91163.7454 0.0000 -1453.4407 -1448.5759 389376.0663 -1453.4407 -1448.5759 LINE MINIMIZER BRACKET: DX 0.000459435 0.000168373 DU -0.631078 0.0800075 DUDX -2748.94 4.82403 1015.55 LINE MINIMIZER REDUCING GRADIENT FROM 6613.3 TO 6.6133 PRESSURE: 2987 -1488.44 -3.82266 7.28946 -3.82266 -1407.94 53.1263 7.28946 53.1263 -1450.33 GPRESSURE: 2987 -1488.62 -6.57426 9.08187 -3.63359 -1409.87 53.8483 6.84127 55.2064 -1453.08 ENERGY: 2987 3198.6935 4101.2305 5658.0643 12.3089 -110686.1726 6549.1886 0.0000 0.0000 0.0000 -91166.6868 0.0000 -91166.6868 -91166.6868 0.0000 -1448.9010 -1450.5214 389376.0663 -1448.9010 -1450.5214 PRESSURE: 2988 -1487.59 -5.9419 5.83244 -5.9419 -1402.54 52.3346 5.83244 52.3346 -1446.98 GPRESSURE: 2988 -1490.93 -8.94789 8.0884 -5.67704 -1410.35 52.5783 6.05434 52.7539 -1456.31 ENERGY: 2988 3198.0675 4102.6252 5657.9981 12.2483 -110687.4666 6549.1688 0.0000 0.0000 0.0000 -91167.3586 0.0000 -91167.3586 -91167.3586 0.0000 -1445.7031 -1452.5313 389376.0663 -1445.7031 -1452.5313 PRESSURE: 2989 -1490.69 -10.4218 2.85118 -10.4218 -1395.77 50.89 2.85118 50.89 -1444.78 GPRESSURE: 2989 -1496.25 -13.7367 6.08101 -9.80007 -1411.61 50.183 4.45856 47.9827 -1463.6 ENERGY: 2989 3201.6622 4106.9549 5657.9049 12.1511 -110690.4021 6549.4347 0.0000 0.0000 0.0000 -91162.2943 0.0000 -91162.2943 -91162.2943 0.0000 -1443.7482 -1457.1522 389376.0663 -1443.7482 -1457.1522 LINE MINIMIZER BRACKET: DX 0.000614932 0.00122986 DU -0.671864 5.06431 DUDX -3039.34 542.474 7744.16 PRESSURE: 2990 -1487.6 -5.56123 6.08435 -5.56123 -1403.35 52.4644 6.08435 52.4644 -1447.51 GPRESSURE: 2990 -1490.51 -8.52959 8.26114 -5.31508 -1410.27 52.7872 6.19608 53.1608 -1455.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2990 3198.0599 4102.3582 5658.0082 12.2578 -110687.2661 6549.1652 0.0000 0.0000 0.0000 -91167.4168 0.0000 -91167.4168 -91167.4168 0.0000 -1446.1532 -1452.2049 389376.0663 -1446.1532 -1452.2049 LINE MINIMIZER BRACKET: DX 0.000512922 0.00010201 DU -0.729999 0.0581353 DUDX -3039.34 -52.3335 542.474 PRESSURE: 2991 -1487.61 -5.59631 6.05456 -5.59631 -1403.28 52.4492 6.05456 52.4492 -1447.46 GPRESSURE: 2991 -1490.57 -8.56825 8.24074 -5.34766 -1410.29 52.7635 6.17745 53.118 -1455.89 ENERGY: 2991 3198.0586 4102.3843 5658.0072 12.2569 -110687.2976 6549.1654 0.0000 0.0000 0.0000 -91167.4252 0.0000 -91167.4252 -91167.4252 0.0000 -1446.1178 -1452.2491 389376.0663 -1446.1178 -1452.2491 LINE MINIMIZER BRACKET: DX 1.0201e-05 9.18092e-05 DU -0.00840886 0.0665442 DUDX -52.3335 7.18222 542.474 PRESSURE: 2992 -1487.61 -5.59046 6.05701 -5.59046 -1403.29 52.4505 6.05701 52.4505 -1447.47 GPRESSURE: 2992 -1490.56 -8.56187 8.24223 -5.34207 -1410.29 52.7655 6.17886 53.122 -1455.88 ENERGY: 2992 3198.0587 4102.3816 5658.0073 12.2570 -110687.2935 6549.1654 0.0000 0.0000 0.0000 -91167.4234 0.0000 -91167.4234 -91167.4234 0.0000 -1446.1204 -1452.2438 389376.0663 -1446.1204 -1452.2438 LINE MINIMIZER BRACKET: DX 1.0201e-06 9.18092e-05 DU -0.00176284 0.0665442 DUDX 1.23113 7.18222 542.474 PRESSURE: 2993 -1487.61 -5.59631 6.05456 -5.59631 -1403.28 52.4492 6.05456 52.4492 -1447.46 GPRESSURE: 2993 -1490.57 -8.56825 8.24074 -5.34766 -1410.29 52.7635 6.17745 53.118 -1455.89 ENERGY: 2993 3198.0586 4102.3843 5658.0072 12.2569 -110687.2976 6549.1654 0.0000 0.0000 0.0000 -91167.4252 0.0000 -91167.4252 -91167.4252 0.0000 -1446.1178 -1452.2491 389376.0663 -1446.1178 -1452.2491 LINE MINIMIZER REDUCING GRADIENT FROM 6163.82 TO 6.16382 PRESSURE: 2994 -1484.09 -5.87269 7.28112 -5.87269 -1407.55 51.249 7.28112 51.249 -1449.54 GPRESSURE: 2994 -1488.3 -6.67444 8.21613 -3.93516 -1412.86 52.905 6.7249 52.5399 -1456.24 ENERGY: 2994 3197.6519 4103.0412 5657.9562 12.2592 -110690.1682 6548.9666 0.0000 0.0000 0.0000 -91170.2930 0.0000 -91170.2930 -91170.2930 0.0000 -1447.0589 -1452.4666 389376.0663 -1447.0589 -1452.4666 PRESSURE: 2995 -1481.92 -6.15335 8.47863 -6.15335 -1413.18 50.1201 8.47863 50.1201 -1452.79 GPRESSURE: 2995 -1486.14 -4.71922 8.18569 -2.47301 -1415.62 53.118 7.26529 52.0142 -1456.63 ENERGY: 2995 3198.6975 4104.1846 5657.9164 12.2646 -110693.0711 6548.8551 0.0000 0.0000 0.0000 -91171.1529 0.0000 -91171.1529 -91171.1529 0.0000 -1449.2960 -1452.7955 389376.0663 -1449.2960 -1452.7955 PRESSURE: 2996 -1481.77 -7.09346 10.8532 -7.09346 -1428.32 47.7175 10.8532 47.7175 -1463.12 GPRESSURE: 2996 -1482.25 -0.999904 8.16099 0.261045 -1421.53 53.3967 8.38925 50.7822 -1457.85 ENERGY: 2996 3205.1538 4107.9397 5657.8735 12.2844 -110699.0554 6548.9072 0.0000 0.0000 0.0000 -91166.8970 0.0000 -91166.8970 -91166.8970 0.0000 -1457.7326 -1453.8768 389376.0663 -1457.7326 -1453.8768 LINE MINIMIZER BRACKET: DX 0.000629574 0.00125915 DU -0.859853 4.25594 DUDX -2997.08 180.915 6587.28 PRESSURE: 2997 -1482.07 -6.14266 8.34078 -6.14266 -1412.6 50.2496 8.34078 50.2496 -1452.41 GPRESSURE: 2997 -1486.35 -4.93422 8.17032 -2.64175 -1415.37 53.1108 7.19166 52.0847 -1456.59 ENERGY: 2997 3198.5275 4104.0483 5657.9199 12.2639 -110692.7928 6548.8623 0.0000 0.0000 0.0000 -91171.1709 0.0000 -91171.1709 -91171.1709 0.0000 -1449.0273 -1452.7701 389376.0663 -1449.0273 -1452.7701 LINE MINIMIZER BRACKET: DX 0.000566617 6.29574e-05 DU -0.87789 0.0180363 DUDX -2997.08 -137.685 180.915 PRESSURE: 2998 -1482.05 -6.15257 8.37473 -6.15257 -1412.69 50.2232 8.37473 50.2232 -1452.47 GPRESSURE: 2998 -1486.31 -4.90826 8.18437 -2.62254 -1415.41 53.106 7.21515 52.068 -1456.6 ENERGY: 2998 3198.5541 4104.0701 5657.9193 12.2640 -110692.8361 6548.8611 0.0000 0.0000 0.0000 -91171.1676 0.0000 -91171.1676 -91171.1676 0.0000 -1449.0683 -1452.7725 389376.0663 -1449.0683 -1452.7725 LINE MINIMIZER BRACKET: DX 0.000566617 1.0218e-05 DU -0.87789 0.00337449 DUDX -2997.08 -137.685 -85.9133 PRESSURE: 2999 -1482.07 -6.14266 8.34078 -6.14266 -1412.6 50.2496 8.34078 50.2496 -1452.41 GPRESSURE: 2999 -1486.35 -4.93422 8.17032 -2.64176 -1415.37 53.1108 7.19166 52.0847 -1456.59 ENERGY: 2999 3198.5275 4104.0483 5657.9199 12.2639 -110692.7928 6548.8623 0.0000 0.0000 0.0000 -91171.1709 0.0000 -91171.1709 -91171.1709 0.0000 -1449.0273 -1452.7701 389376.0663 -1449.0273 -1452.7701 LINE MINIMIZER REDUCING GRADIENT FROM 6103.7 TO 6.1037 PRESSURE: 3000 -1485.47 -5.40613 9.05015 -5.40613 -1411.07 54.9101 9.05015 54.9101 -1454.99 GPRESSURE: 3000 -1487.55 -6.01707 8.23315 -4.1922 -1412.52 55.8492 7.27096 55.4808 -1454.95 TIMING: 3000 CPU: 492.716, 0.16272/step Wall: 492.716, 0.16272/step, 0.0451999 hours remaining, 2579.960938 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 3199.3817 4103.0551 5657.9129 12.2759 -110695.2892 6548.7466 0.0000 0.0000 0.0000 -91173.9170 0.0000 -91173.9170 -91173.9170 0.0000 -1450.5068 -1451.6738 389376.0663 -1450.5068 -1451.6738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3001 -1490.22 -4.77628 9.66719 -4.77628 -1410.66 59.6052 9.66719 59.6052 -1458.98 GPRESSURE: 3001 -1488.9 -7.14214 8.22692 -5.78943 -1409.68 58.6418 7.2855 58.9144 -1453.65 ENERGY: 3001 3201.9243 4102.5559 5657.9184 12.2920 -110697.8417 6548.7213 0.0000 0.0000 0.0000 -91174.4297 0.0000 -91174.4297 -91174.4297 0.0000 -1453.2869 -1450.7444 389376.0663 -1453.2869 -1450.7444 PRESSURE: 3002 -1503.66 -3.75237 10.8828 -3.75237 -1413.57 68.9575 10.8828 68.9575 -1470.39 GPRESSURE: 3002 -1491.88 -9.44173 8.26421 -9.02861 -1404.36 64.2547 7.3732 65.7695 -1451.24 ENERGY: 3002 3212.0943 4103.0297 5657.9677 12.3366 -110702.9132 6548.9553 0.0000 0.0000 0.0000 -91168.5297 0.0000 -91168.5297 -91168.5297 0.0000 -1462.5417 -1449.1582 389376.0663 -1462.5417 -1449.1582 LINE MINIMIZER BRACKET: DX 0.000631054 0.00126211 DU -0.512752 5.90008 DUDX -2543.04 1025.12 8200.66 PRESSURE: 3003 -1488.76 -4.928 9.48765 -4.928 -1410.59 58.2763 9.48765 58.2763 -1457.65 GPRESSURE: 3003 -1488.51 -6.80831 8.22008 -5.32662 -1410.41 57.8398 7.26858 57.9374 -1453.9 ENERGY: 3003 3201.0451 4102.6456 5657.9156 12.2871 -110697.0738 6548.7191 0.0000 0.0000 0.0000 -91174.4613 0.0000 -91174.4613 -91174.4613 0.0000 -1452.3309 -1450.9396 389376.0663 -1452.3309 -1450.9396 LINE MINIMIZER BRACKET: DX 0.000455039 0.000176014 DU -0.5443 0.0315475 DUDX -2543.04 28.6489 1025.12 PRESSURE: 3004 -1488.43 -4.98474 9.43912 -4.98474 -1410.61 57.9446 9.43912 57.9446 -1457.37 GPRESSURE: 3004 -1488.44 -6.73985 8.21646 -5.22386 -1410.62 57.6444 7.26267 57.6959 -1454.02 ENERGY: 3004 3200.8392 4102.6750 5657.9151 12.2859 -110696.9120 6548.7197 0.0000 0.0000 0.0000 -91174.4772 0.0000 -91174.4772 -91174.4772 0.0000 -1452.1359 -1451.0269 389376.0663 -1452.1359 -1451.0269 LINE MINIMIZER BRACKET: DX 0.000409535 4.55039e-05 DU -0.560177 0.0158766 DUDX -2543.04 -228.8 28.6489 PRESSURE: 3005 -1488.5 -4.97267 9.45073 -4.97267 -1410.61 58.0123 9.45073 58.0123 -1457.42 GPRESSURE: 3005 -1488.46 -6.75323 8.21944 -5.24352 -1410.59 57.6857 7.26575 57.7453 -1454 ENERGY: 3005 3200.8793 4102.6690 5657.9152 12.2861 -110696.9476 6548.7196 0.0000 0.0000 0.0000 -91174.4784 0.0000 -91174.4784 -91174.4784 0.0000 -1452.1774 -1451.0129 389376.0663 -1452.1774 -1451.0129 LINE MINIMIZER BRACKET: DX 9.01091e-06 3.6493e-05 DU -0.001285 0.0171616 DUDX -228.8 -177.861 28.6489 PRESSURE: 3006 -1488.53 -4.97171 9.45911 -4.97171 -1410.6 58.0526 9.45911 58.0526 -1457.45 GPRESSURE: 3006 -1488.46 -6.76593 8.22296 -5.26013 -1410.55 57.7108 7.26955 57.7757 -1453.98 ENERGY: 3006 3200.9017 4102.6657 5657.9152 12.2863 -110696.9593 6548.7195 0.0000 0.0000 0.0000 -91174.4710 0.0000 -91174.4710 -91174.4710 0.0000 -1452.1927 -1450.9974 389376.0663 -1452.1927 -1450.9974 LINE MINIMIZER BRACKET: DX 9.01091e-06 5.00724e-06 DU -0.001285 0.00743529 DUDX -228.8 -177.861 -149.507 PRESSURE: 3007 -1488.5 -4.97267 9.45073 -4.97267 -1410.61 58.0123 9.45073 58.0123 -1457.42 GPRESSURE: 3007 -1488.46 -6.75323 8.21944 -5.24352 -1410.59 57.6857 7.26575 57.7453 -1454 ENERGY: 3007 3200.8793 4102.6690 5657.9152 12.2861 -110696.9476 6548.7196 0.0000 0.0000 0.0000 -91174.4784 0.0000 -91174.4784 -91174.4784 0.0000 -1452.1774 -1451.0129 389376.0663 -1452.1774 -1451.0129 LINE MINIMIZER REDUCING GRADIENT FROM 5865.28 TO 5.86528 PRESSURE: 3008 -1488.93 -2.63258 8.05506 -2.63258 -1413.67 56.818 8.05506 56.818 -1455.13 GPRESSURE: 3008 -1486.93 -5.60414 7.39138 -3.90977 -1413.87 55.7301 5.86731 56.2849 -1453.34 ENERGY: 3008 3200.9479 4100.0249 5657.8697 12.2973 -110697.1304 6548.7210 0.0000 0.0000 0.0000 -91177.2697 0.0000 -91177.2697 -91177.2697 0.0000 -1452.5757 -1451.3800 389376.0663 -1452.5757 -1451.3800 PRESSURE: 3009 -1490.69 -0.37992 6.68935 -0.37992 -1417.84 55.6607 6.68935 55.6607 -1453.97 GPRESSURE: 3009 -1485.56 -4.47604 6.59342 -2.60512 -1417.24 53.8258 4.49587 54.867 -1452.8 ENERGY: 3009 3202.3999 4097.7785 5657.8358 12.3162 -110697.3470 6548.8065 0.0000 0.0000 0.0000 -91178.2101 0.0000 -91178.2101 -91178.2101 0.0000 -1454.1675 -1451.8684 389376.0663 -1454.1675 -1451.8684 PRESSURE: 3010 -1498.19 3.85194 4.12945 3.85194 -1429.71 53.0316 4.12945 53.0316 -1455.18 GPRESSURE: 3010 -1483.31 -2.30044 5.15687 -0.0871422 -1424.41 49.7529 1.91028 51.733 -1452.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010 3209.4617 4094.4819 5657.8040 12.3770 -110697.9822 6549.2428 0.0000 0.0000 0.0000 -91174.6148 0.0000 -91174.6148 -91174.6148 0.0000 -1461.0253 -1453.2957 389376.0663 -1461.0253 -1453.2957 LINE MINIMIZER BRACKET: DX 0.000637282 0.00127456 DU -0.940375 3.59527 DUDX -2970.09 -65.8531 5780.26 PRESSURE: 3011 -1491.19 0.0589553 6.43591 0.0589553 -1418.84 55.421 6.43591 55.421 -1453.88 GPRESSURE: 3011 -1485.3 -4.25464 6.45231 -2.35011 -1417.96 53.4379 4.23957 54.5745 -1452.7 ENERGY: 3011 3202.8565 4097.3770 5657.8305 12.3209 -110697.4014 6548.8339 0.0000 0.0000 0.0000 -91178.1826 0.0000 -91178.1826 -91178.1826 0.0000 -1454.6359 -1451.9871 389376.0663 -1454.6359 -1451.9871 LINE MINIMIZER BRACKET: DX 0.000637282 0.000127456 DU -0.940375 0.0274585 DUDX -2970.09 -65.8531 516.216 PRESSURE: 3012 -1490.75 -0.33267 6.66021 -0.33267 -1417.93 55.6331 6.66021 55.6331 -1453.95 GPRESSURE: 3012 -1485.54 -4.45462 6.5772 -2.58082 -1417.3 53.7816 4.46593 54.8329 -1452.78 ENERGY: 3012 3202.4505 4097.7307 5657.8352 12.3167 -110697.3429 6548.8095 0.0000 0.0000 0.0000 -91178.2003 0.0000 -91178.2003 -91178.2003 0.0000 -1454.2095 -1451.8714 389376.0663 -1454.2095 -1451.8714 LINE MINIMIZER BRACKET: DX 0.000637282 1.49196e-05 DU -0.940375 0.00975099 DUDX -2970.09 -65.8531 2.16695 LINE MINIMIZER REDUCING GRADIENT FROM 6629.13 TO 6.62913 PRESSURE: 3013 -1488.85 -1.29371 6.95189 -1.29371 -1411.65 56.9482 6.95189 56.9482 -1454.41 GPRESSURE: 3013 -1484.23 -5.31488 6.34949 -2.86348 -1411.37 55.929 4.46313 56.9314 -1451.46 ENERGY: 3013 3202.0059 4095.0116 5657.8247 12.3448 -110697.1097 6548.8575 0.0000 0.0000 0.0000 -91181.0652 0.0000 -91181.0652 -91181.0652 0.0000 -1451.6368 -1449.0194 389376.0663 -1451.6368 -1449.0194 PRESSURE: 3014 -1488.34 -2.37324 7.21461 -2.37324 -1406.66 58.3494 7.21461 58.3494 -1456.28 GPRESSURE: 3014 -1483.02 -6.22552 6.09222 -3.19471 -1405.52 58.1658 4.44506 59.1043 -1450.37 ENERGY: 3014 3203.1662 4092.6745 5657.8282 12.3777 -110696.9087 6549.0078 0.0000 0.0000 0.0000 -91181.8543 0.0000 -91181.8543 -91181.8543 0.0000 -1450.4266 -1446.3017 389376.0663 -1450.4266 -1446.3017 PRESSURE: 3015 -1491.57 -4.93407 7.68146 -4.93407 -1400.49 61.1237 7.68146 61.1237 -1463.96 GPRESSURE: 3015 -1480.89 -8.22478 5.56212 -4.06222 -1394 62.6126 4.39175 63.3829 -1448.66 ENERGY: 3015 3210.3244 4089.1470 5657.8775 12.4580 -110696.5224 6549.6334 0.0000 0.0000 0.0000 -91177.0822 0.0000 -91177.0822 -91177.0822 0.0000 -1452.0059 -1441.1836 389376.0663 -1452.0059 -1441.1836 LINE MINIMIZER BRACKET: DX 0.0005839 0.0011678 DU -0.789091 4.77212 DUDX -3097.29 452.124 7619.3 PRESSURE: 3016 -1488.33 -2.21951 7.19185 -2.21951 -1407.22 58.1753 7.19185 58.1753 -1455.97 GPRESSURE: 3016 -1483.17 -6.09597 6.13332 -3.13876 -1406.25 57.8863 4.45746 58.8316 -1450.49 ENERGY: 3016 3202.9326 4092.9465 5657.8270 12.3733 -110696.9346 6548.9832 0.0000 0.0000 0.0000 -91181.8719 0.0000 -91181.8719 -91181.8719 0.0000 -1450.5061 -1446.6371 389376.0663 -1450.5061 -1446.6371 LINE MINIMIZER BRACKET: DX 0.000510712 7.31882e-05 DU -0.806686 0.0175948 DUDX -3097.29 6.17012 452.124 LINE MINIMIZER REDUCING GRADIENT FROM 6388.19 TO 6.38819 PRESSURE: 3017 -1488.7 -0.577338 6.05099 -0.577338 -1414.18 54.6658 6.05099 54.6658 -1459.09 GPRESSURE: 3017 -1482.71 -2.86432 4.5794 -0.180186 -1409.07 54.5965 3.9392 55.5133 -1450.43 ENERGY: 3017 3203.2804 4091.9141 5657.8212 12.3676 -110699.1054 6549.2196 0.0000 0.0000 0.0000 -91184.5025 0.0000 -91184.5025 -91184.5025 0.0000 -1453.9876 -1447.4009 389376.0663 -1453.9876 -1447.4009 PRESSURE: 3018 -1490.58 1.00387 4.96978 1.00387 -1422.37 51.1428 4.96978 51.1428 -1463.56 GPRESSURE: 3018 -1482.49 0.365928 3.07698 2.7808 -1411.97 51.298 3.48809 52.174 -1450.59 ENERGY: 3018 3205.4294 4091.2285 5657.8299 12.3658 -110701.3313 6549.5569 0.0000 0.0000 0.0000 -91184.9207 0.0000 -91184.9207 -91184.9207 0.0000 -1458.8374 -1448.3478 389376.0663 -1458.8374 -1448.3478 PRESSURE: 3019 -1498.55 3.9672 2.96939 3.9672 -1442.61 44.0596 2.96939 44.0596 -1476.28 GPRESSURE: 3019 -1482.39 6.79611 0.23693 8.66269 -1418.18 44.703 2.76037 45.4463 -1451.26 ENERGY: 3019 3215.1491 4090.8978 5657.8914 12.3737 -110705.7905 6550.5536 0.0000 0.0000 0.0000 -91178.9250 0.0000 -91178.9250 -91178.9250 0.0000 -1472.4792 -1450.6100 389376.0663 -1472.4792 -1450.6100 LINE MINIMIZER BRACKET: DX 0.000590422 0.00118084 DU -0.418281 5.99573 DUDX -2616.51 1170.33 8808.24 PRESSURE: 3020 -1489.85 0.536233 5.30088 0.536233 -1419.65 52.2189 5.30088 52.2189 -1462 GPRESSURE: 3020 -1482.55 -0.620552 3.53782 1.87877 -1411.02 52.3035 3.62045 53.193 -1450.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3020 3204.5667 4091.4049 5657.8256 12.3659 -110700.6166 6549.4408 0.0000 0.0000 0.0000 -91185.0127 0.0000 -91185.0127 -91185.0127 0.0000 -1457.1648 -1448.0191 389376.0663 -1457.1648 -1448.0191 LINE MINIMIZER BRACKET: DX 0.000406528 0.000183893 DU -0.510252 0.0919705 DUDX -2616.51 -11.0684 1170.33 PRESSURE: 3021 -1489.91 0.584839 5.2629 0.584839 -1419.91 52.1121 5.2629 52.1121 -1462.14 GPRESSURE: 3021 -1482.54 -0.520188 3.48642 1.97017 -1411.11 52.204 3.60231 53.0923 -1450.49 ENERGY: 3021 3204.6451 4091.3857 5657.8259 12.3659 -110700.6811 6549.4519 0.0000 0.0000 0.0000 -91185.0065 0.0000 -91185.0065 -91185.0065 0.0000 -1457.3194 -1448.0445 389376.0663 -1457.3194 -1448.0445 LINE MINIMIZER BRACKET: DX 0.000406528 1.83893e-05 DU -0.510252 0.00622589 DUDX -2616.51 -11.0684 107.018 PRESSURE: 3022 -1489.84 0.537382 5.29464 0.537382 -1419.68 52.2114 5.29464 52.2114 -1462.01 GPRESSURE: 3022 -1482.54 -0.61381 3.53009 1.88432 -1411.03 52.2968 3.61634 53.1859 -1450.49 ENERGY: 3022 3204.5745 4091.4029 5657.8256 12.3659 -110700.6222 6549.4419 0.0000 0.0000 0.0000 -91185.0113 0.0000 -91185.0113 -91185.0113 0.0000 -1457.1794 -1448.0209 389376.0663 -1457.1794 -1448.0209 LINE MINIMIZER BRACKET: DX 0.000406528 1.83893e-06 DU -0.510252 0.00141141 DUDX -2616.51 -11.0684 0.781549 LINE MINIMIZER REDUCING GRADIENT FROM 6104.88 TO 6.10488 PRESSURE: 3023 -1490.26 -0.401599 7.4413 -0.401599 -1422.77 51.5354 7.4413 51.5354 -1463.08 GPRESSURE: 3023 -1481.46 -1.36622 5.95613 0.609848 -1409.88 51.9489 6.64444 52.5849 -1452.46 ENERGY: 3023 3204.8648 4091.0877 5657.8081 12.3204 -110703.9252 6550.1404 0.0000 0.0000 0.0000 -91187.7037 0.0000 -91187.7037 -91187.7037 0.0000 -1458.7016 -1447.9324 389376.0663 -1458.7016 -1447.9324 PRESSURE: 3024 -1492.04 -1.38019 9.60225 -1.38019 -1426.99 50.933 9.60225 50.933 -1465.29 GPRESSURE: 3024 -1480.54 -2.09933 8.37758 -0.655404 -1408.76 51.69 9.67324 52.0589 -1454.49 ENERGY: 3024 3206.5504 4091.1401 5657.8050 12.2832 -110707.2212 6550.9367 0.0000 0.0000 0.0000 -91188.5059 0.0000 -91188.5059 -91188.5059 0.0000 -1461.4384 -1447.9297 389376.0663 -1461.4384 -1447.9297 PRESSURE: 3025 -1499.47 -3.74841 14.0691 -3.74841 -1439.42 49.6251 14.0691 49.6251 -1473.35 GPRESSURE: 3025 -1478.91 -3.83552 13.3355 -3.46436 -1407.2 51.1097 15.8091 50.8998 -1458.98 ENERGY: 3025 3214.1146 4092.3477 5657.8421 12.2336 -110713.9927 6552.8414 0.0000 0.0000 0.0000 -91184.6133 0.0000 -91184.6133 -91184.6133 0.0000 -1470.7471 -1448.3644 389376.0663 -1470.7471 -1448.3644 LINE MINIMIZER BRACKET: DX 0.000597309 0.00119462 DU -0.802159 3.89251 DUDX -3011.03 94.0261 6352.5 PRESSURE: 3026 -1491.78 -1.27849 9.3735 -1.27849 -1426.49 50.9975 9.3735 50.9975 -1465 GPRESSURE: 3026 -1480.6 -2.02418 8.12342 -0.528513 -1408.84 51.7196 9.35868 52.1151 -1454.27 ENERGY: 3026 3206.3191 4091.1183 5657.8046 12.2866 -110706.8710 6550.8525 0.0000 0.0000 0.0000 -91188.4899 0.0000 -91188.4899 -91188.4899 0.0000 -1461.0894 -1447.9039 389376.0663 -1461.0894 -1447.9039 LINE MINIMIZER BRACKET: DX 5.97309e-05 0.00119462 DU -0.0159397 3.89251 DUDX -217.14 94.0261 6352.5 PRESSURE: 3027 -1492.01 -1.37016 9.5728 -1.37016 -1426.92 50.9441 9.5728 50.9441 -1465.24 GPRESSURE: 3027 -1480.56 -2.09265 8.34455 -0.642375 -1408.77 51.6969 9.63265 52.0692 -1454.45 ENERGY: 3027 3206.5195 4091.1370 5657.8049 12.2837 -110707.1728 6550.9256 0.0000 0.0000 0.0000 -91188.5021 0.0000 -91188.5021 -91188.5021 0.0000 -1461.3895 -1447.9235 389376.0663 -1461.3895 -1447.9235 LINE MINIMIZER BRACKET: DX 7.78126e-06 0.00119462 DU -0.00379719 3.89251 DUDX 53.4924 94.0261 6352.5 PRESSURE: 3028 -1492.04 -1.38019 9.60225 -1.38019 -1426.99 50.933 9.60225 50.933 -1465.29 GPRESSURE: 3028 -1480.54 -2.09933 8.37758 -0.655403 -1408.76 51.69 9.67324 52.0589 -1454.49 ENERGY: 3028 3206.5504 4091.1401 5657.8050 12.2832 -110707.2212 6550.9367 0.0000 0.0000 0.0000 -91188.5059 0.0000 -91188.5059 -91188.5059 0.0000 -1461.4384 -1447.9297 389376.0663 -1461.4384 -1447.9297 LINE MINIMIZER REDUCING GRADIENT FROM 5853.11 TO 5.85311 PRESSURE: 3029 -1491.1 1.65673 8.48749 1.65673 -1425.79 52.5051 8.48749 52.5051 -1466.48 GPRESSURE: 3029 -1481.72 -0.379977 7.50138 1.25797 -1410.71 52.9499 8.81254 53.0663 -1458.75 ENERGY: 3029 3204.7750 4092.4800 5657.8016 12.2951 -110710.1483 6551.7477 0.0000 0.0000 0.0000 -91191.0487 0.0000 -91191.0487 -91191.0487 0.0000 -1461.1226 -1450.3944 389376.0663 -1461.1226 -1450.3944 PRESSURE: 3030 -1491.46 4.56642 7.38374 4.56642 -1425.71 54.1039 7.38374 54.1039 -1468.88 GPRESSURE: 3030 -1483.04 1.27537 6.63611 3.11164 -1412.69 54.2416 7.94589 54.0939 -1463.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3030 3204.4130 4094.2162 5657.8093 12.3133 -110713.1008 6552.6562 0.0000 0.0000 0.0000 -91191.6929 0.0000 -91191.6929 -91191.6929 0.0000 -1462.0148 -1452.9691 389376.0663 -1462.0148 -1452.9691 PRESSURE: 3031 -1495.88 10.2465 5.28955 10.2465 -1429.12 57.3413 5.28955 57.3413 -1477.31 GPRESSURE: 3031 -1485.86 4.61441 4.97098 6.83351 -1417 56.8764 6.28988 56.1583 -1472.59 ENERGY: 3031 3207.9461 4098.8721 5657.8573 12.3686 -110719.1081 6554.7828 0.0000 0.0000 0.0000 -91187.2813 0.0000 -91187.2813 -91187.2813 0.0000 -1467.4408 -1458.4806 389376.0663 -1467.4408 -1458.4806 LINE MINIMIZER BRACKET: DX 0.000598468 0.00119694 DU -0.644152 4.41155 DUDX -2694.34 476.73 6868.08 PRESSURE: 3032 -1491.31 4.14039 7.58864 4.14039 -1425.65 53.857 7.58864 53.857 -1468.39 GPRESSURE: 3032 -1482.82 1.03643 6.8041 2.8433 -1412.39 54.042 8.11567 53.9356 -1462.44 ENERGY: 3032 3204.3766 4093.9241 5657.8074 12.3101 -110712.6293 6552.5102 0.0000 0.0000 0.0000 -91191.7009 0.0000 -91191.7009 -91191.7009 0.0000 -1461.7828 -1452.5515 389376.0663 -1461.7828 -1452.5515 LINE MINIMIZER BRACKET: DX 0.000506615 9.1853e-05 DU -0.652133 0.00798023 DUDX -2694.34 -10.8898 476.73 PRESSURE: 3033 -1491.32 4.18376 7.5764 4.18376 -1425.65 53.8792 7.5764 53.8792 -1468.45 GPRESSURE: 3033 -1482.84 1.0612 6.79516 2.87056 -1412.42 54.0591 8.10683 53.9493 -1462.53 ENERGY: 3033 3204.3787 4093.9529 5657.8076 12.3104 -110712.6805 6552.5247 0.0000 0.0000 0.0000 -91191.7062 0.0000 -91191.7062 -91191.7062 0.0000 -1461.8088 -1452.5973 389376.0663 -1461.8088 -1452.5973 LINE MINIMIZER BRACKET: DX 9.1853e-06 8.26677e-05 DU -0.00529882 0.013279 DUDX -10.8898 37.8755 476.73 PRESSURE: 3034 -1491.32 4.17985 7.57854 4.17985 -1425.65 53.877 7.57854 53.877 -1468.45 GPRESSURE: 3034 -1482.84 1.05908 6.79699 2.8683 -1412.42 54.0574 8.10869 53.948 -1462.52 ENERGY: 3034 3204.3785 4093.9500 5657.8076 12.3104 -110712.6760 6552.5233 0.0000 0.0000 0.0000 -91191.7063 0.0000 -91191.7063 -91191.7063 0.0000 -1461.8067 -1452.5933 389376.0663 -1461.8067 -1452.5933 LINE MINIMIZER BRACKET: DX 8.26677e-06 9.1853e-07 DU -0.00539986 0.000101039 DUDX -10.8898 32.9969 37.8755 PRESSURE: 3035 -1491.32 4.17577 7.5799 4.17577 -1425.65 53.8748 7.5799 53.8748 -1468.44 GPRESSURE: 3035 -1482.84 1.05672 6.79803 2.86567 -1412.41 54.0557 8.10973 53.9467 -1462.51 ENERGY: 3035 3204.3783 4093.9474 5657.8076 12.3104 -110712.6718 6552.5220 0.0000 0.0000 0.0000 -91191.7062 0.0000 -91191.7062 -91191.7062 0.0000 -1461.8049 -1452.5897 389376.0663 -1461.8049 -1452.5897 LINE MINIMIZER BRACKET: DX 8.26677e-07 9.1853e-07 DU -3.11492e-05 0.000101039 DUDX 28.6104 32.9969 37.8755 PRESSURE: 3036 -1491.32 4.17985 7.57854 4.17985 -1425.65 53.877 7.57854 53.877 -1468.45 GPRESSURE: 3036 -1482.84 1.05908 6.79699 2.8683 -1412.42 54.0574 8.10869 53.948 -1462.52 ENERGY: 3036 3204.3785 4093.9500 5657.8076 12.3104 -110712.6760 6552.5233 0.0000 0.0000 0.0000 -91191.7063 0.0000 -91191.7063 -91191.7063 0.0000 -1461.8067 -1452.5933 389376.0663 -1461.8067 -1452.5933 LINE MINIMIZER REDUCING GRADIENT FROM 5869.14 TO 5.86914 PRESSURE: 3037 -1485.57 -0.55625 7.11888 -0.55625 -1420.39 54.6628 7.11888 54.6628 -1462.35 GPRESSURE: 3037 -1480.71 -1.83478 7.19597 0.106038 -1411.19 53.8627 8.42287 54.1439 -1459.28 ENERGY: 3037 3202.2178 4096.0956 5657.7921 12.3322 -110715.6566 6553.0842 0.0000 0.0000 0.0000 -91194.1348 0.0000 -91194.1348 -91194.1348 0.0000 -1456.1022 -1450.3900 389376.0663 -1456.1022 -1450.3900 PRESSURE: 3038 -1481.02 -5.39767 6.72388 -5.39767 -1416.39 55.4379 6.72388 55.4379 -1457.41 GPRESSURE: 3038 -1478.63 -4.79171 7.64671 -2.71991 -1410.12 53.649 8.78976 54.309 -1456.17 ENERGY: 3038 3201.6000 4098.7125 5657.7888 12.3587 -110718.6564 6553.7441 0.0000 0.0000 0.0000 -91194.4523 0.0000 -91194.4523 -91194.4523 0.0000 -1451.6082 -1448.3064 389376.0663 -1451.6082 -1448.3064 PRESSURE: 3039 -1475.77 -15.4971 5.88615 -15.4971 -1412.06 56.8694 5.88615 56.8694 -1451.01 GPRESSURE: 3039 -1474.84 -10.9776 8.46149 -8.64609 -1408.34 53.0978 9.41934 54.4909 -1450.36 ENERGY: 3039 3205.0001 4105.3684 5657.8160 12.4259 -110724.7493 6555.3782 0.0000 0.0000 0.0000 -91188.7606 0.0000 -91188.7606 -91188.7606 0.0000 -1446.2789 -1444.5126 389376.0663 -1446.2789 -1444.5126 LINE MINIMIZER BRACKET: DX 0.000594023 0.00118805 DU -0.317497 5.69169 DUDX -2335.04 1211.69 8352.47 PRESSURE: 3040 -1482.51 -3.72021 6.83914 -3.72021 -1417.61 55.1643 6.83914 55.1643 -1458.97 GPRESSURE: 3040 -1479.39 -3.77273 7.46947 -1.74336 -1410.45 53.7214 8.64144 54.2466 -1457.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3040 3201.6395 4097.7510 5657.7886 12.3489 -110717.6111 6553.5037 0.0000 0.0000 0.0000 -91194.5794 0.0000 -91194.5794 -91194.5794 0.0000 -1453.0281 -1449.0156 389376.0663 -1453.0281 -1449.0156 LINE MINIMIZER BRACKET: DX 0.000387924 0.000206099 DU -0.444565 0.127068 DUDX -2335.04 -20.4288 1211.69 PRESSURE: 3041 -1482.35 -3.88722 6.82441 -3.88722 -1417.46 55.1947 6.82441 55.1947 -1458.79 GPRESSURE: 3041 -1479.32 -3.87422 7.48466 -1.84087 -1410.39 53.7167 8.65358 54.2562 -1457.09 ENERGY: 3041 3201.6271 4097.8446 5657.7886 12.3499 -110717.7027 6553.5272 0.0000 0.0000 0.0000 -91194.5653 0.0000 -91194.5653 -91194.5653 0.0000 -1452.8668 -1448.9316 389376.0663 -1452.8668 -1448.9316 LINE MINIMIZER BRACKET: DX 0.000387924 2.06099e-05 DU -0.444565 0.0140835 DUDX -2335.04 -20.4288 102.761 PRESSURE: 3042 -1482.49 -3.73651 6.83954 -3.73651 -1417.59 55.1675 6.83954 55.1675 -1458.95 GPRESSURE: 3042 -1479.38 -3.78253 7.47278 -1.75278 -1410.44 53.7212 8.64458 54.2476 -1457.19 ENERGY: 3042 3201.6381 4097.7604 5657.7886 12.3490 -110717.6173 6553.5060 0.0000 0.0000 0.0000 -91194.5751 0.0000 -91194.5751 -91194.5751 0.0000 -1453.0090 -1449.0041 389376.0663 -1453.0090 -1449.0041 LINE MINIMIZER BRACKET: DX 0.000387924 2.06099e-06 DU -0.444565 0.00427949 DUDX -2335.04 -20.4288 -8.08903 PRESSURE: 3043 -1482.51 -3.72021 6.83914 -3.72021 -1417.61 55.1643 6.83914 55.1643 -1458.97 GPRESSURE: 3043 -1479.39 -3.77273 7.46947 -1.74336 -1410.45 53.7214 8.64145 54.2466 -1457.21 ENERGY: 3043 3201.6395 4097.7510 5657.7886 12.3489 -110717.6111 6553.5037 0.0000 0.0000 0.0000 -91194.5794 0.0000 -91194.5794 -91194.5794 0.0000 -1453.0281 -1449.0156 389376.0663 -1453.0281 -1449.0156 LINE MINIMIZER REDUCING GRADIENT FROM 5214.23 TO 5.21423 PRESSURE: 3044 -1476.9 -2.65461 8.93754 -2.65461 -1413.68 52.0773 8.93754 52.0773 -1457.84 GPRESSURE: 3044 -1477.7 -1.83802 9.73207 -0.654337 -1410.53 51.3987 11.4869 52.029 -1457.39 ENERGY: 3044 3200.7594 4099.5185 5657.7562 12.3581 -110721.7155 6554.2748 0.0000 0.0000 0.0000 -91197.0485 0.0000 -91197.0485 -91197.0485 0.0000 -1449.4728 -1448.5401 389376.0663 -1449.4728 -1448.5401 PRESSURE: 3045 -1472.53 -1.66052 10.9488 -1.66052 -1410.88 48.951 10.9488 48.951 -1457.72 GPRESSURE: 3045 -1476.23 0.070085 11.9065 0.407334 -1410.76 49.0233 14.2351 49.7581 -1457.69 ENERGY: 3045 3201.0350 4101.6522 5657.7337 12.3713 -110725.9128 6555.1316 0.0000 0.0000 0.0000 -91197.9890 0.0000 -91197.9890 -91197.9890 0.0000 -1447.0441 -1448.2281 389376.0663 -1447.0441 -1448.2281 PRESSURE: 3046 -1466.73 0.150038 15.0761 0.150038 -1408.06 42.7156 15.0761 42.7156 -1460.37 GPRESSURE: 3046 -1473.21 3.83134 16.3306 2.46138 -1411.11 44.2872 19.7992 45.1935 -1458.39 ENERGY: 3046 3205.0586 4107.0146 5657.7159 12.4097 -110734.0761 6557.1149 0.0000 0.0000 0.0000 -91194.7624 0.0000 -91194.7624 -91194.7624 0.0000 -1445.0548 -1447.5692 389376.0663 -1445.0548 -1447.5692 LINE MINIMIZER BRACKET: DX 0.000625508 0.00125102 DU -0.940487 3.22661 DUDX -2661.94 -105.455 5029.55 PRESSURE: 3047 -1471.74 -1.48294 11.3571 -1.48294 -1410.35 48.3309 11.3571 48.3309 -1457.78 GPRESSURE: 3047 -1475.9 0.435313 12.3448 0.601106 -1410.72 48.5546 14.7902 49.3073 -1457.72 ENERGY: 3047 3201.2289 4102.1228 5657.7303 12.3744 -110726.6927 6555.3136 0.0000 0.0000 0.0000 -91197.9228 0.0000 -91197.9228 -91197.9228 0.0000 -1446.6231 -1448.1143 389376.0663 -1446.6231 -1448.1143 LINE MINIMIZER BRACKET: DX 0.000625508 0.000125102 DU -0.940487 0.0662645 DUDX -2661.94 -105.455 406.585 PRESSURE: 3048 -1472.45 -1.63411 10.9856 -1.63411 -1410.81 48.8869 10.9856 48.8869 -1457.74 GPRESSURE: 3048 -1476.2 0.115621 11.9468 0.435006 -1410.75 48.9733 14.2862 49.7111 -1457.7 ENERGY: 3048 3201.0523 4101.6986 5657.7333 12.3716 -110725.9927 6555.1497 0.0000 0.0000 0.0000 -91197.9871 0.0000 -91197.9871 -91197.9871 0.0000 -1447.0020 -1448.2185 389376.0663 -1447.0020 -1448.2185 LINE MINIMIZER BRACKET: DX 0.000625508 1.25102e-05 DU -0.940487 0.00187078 DUDX -2661.94 -105.455 -54.293 PRESSURE: 3049 -1472.53 -1.66052 10.9488 -1.66052 -1410.88 48.951 10.9488 48.951 -1457.72 GPRESSURE: 3049 -1476.23 0.0700811 11.9065 0.407335 -1410.76 49.0233 14.2351 49.7581 -1457.69 ENERGY: 3049 3201.0350 4101.6522 5657.7337 12.3713 -110725.9128 6555.1316 0.0000 0.0000 0.0000 -91197.9890 0.0000 -91197.9890 -91197.9890 0.0000 -1447.0441 -1448.2281 389376.0663 -1447.0441 -1448.2281 LINE MINIMIZER REDUCING GRADIENT FROM 5232.52 TO 5.23252 PRESSURE: 3050 -1473.16 -2.28693 10.9126 -2.28693 -1406.91 49.527 10.9126 49.527 -1453.48 GPRESSURE: 3050 -1476.98 0.218975 10.7127 -0.268601 -1408.09 49.9186 13.3391 50.7813 -1456.32 TIMING: 3050 CPU: 500.61, 0.157877/step Wall: 500.61, 0.157877/step, 0.041662 hours remaining, 2581.386719 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: 3050 3200.6093 4102.9176 5657.7038 12.3838 -110729.9298 6555.9349 0.0000 0.0000 0.0000 -91200.3804 0.0000 -91200.3804 -91200.3804 0.0000 -1444.5186 -1447.1290 389376.0663 -1444.5186 -1447.1290 PRESSURE: 3051 -1474.94 -3.04318 10.8197 -3.04318 -1404.07 50.1258 10.8197 50.1258 -1450.26 GPRESSURE: 3051 -1477.88 0.281769 9.44451 -1.03982 -1405.56 50.8372 12.3682 51.8262 -1455.04 ENERGY: 3051 3201.3167 4104.4954 5657.6829 12.4012 -110734.0219 6556.8213 0.0000 0.0000 0.0000 -91201.3045 0.0000 -91201.3045 -91201.3045 0.0000 -1443.0888 -1446.1586 389376.0663 -1443.0888 -1446.1586 PRESSURE: 3052 -1481.65 -4.66313 10.6968 -4.66313 -1401.48 51.3015 10.6968 51.3015 -1447.12 GPRESSURE: 3052 -1479.85 0.427385 6.92235 -2.56416 -1400.67 52.6436 10.4392 53.8809 -1453.05 ENERGY: 3052 3206.1346 4108.5903 5657.6670 12.4510 -110742.3381 6558.8534 0.0000 0.0000 0.0000 -91198.6418 0.0000 -91198.6418 -91198.6418 0.0000 -1443.4180 -1444.5265 389376.0663 -1443.4180 -1444.5265 LINE MINIMIZER BRACKET: DX 0.000620341 0.00124068 DU -0.924071 2.66269 DUDX -2786.81 -335.262 4592.32 PRESSURE: 3053 -1475.41 -3.211 10.8371 -3.211 -1403.64 50.2414 10.8371 50.2414 -1449.79 GPRESSURE: 3053 -1478.06 0.284947 9.22608 -1.20497 -1405.08 51.0143 12.2083 52.0319 -1454.85 ENERGY: 3053 3201.5942 4104.8485 5657.6797 12.4053 -110734.8639 6557.0088 0.0000 0.0000 0.0000 -91201.3275 0.0000 -91201.3275 -91201.3275 0.0000 -1442.9486 -1445.9957 389376.0663 -1442.9486 -1445.9957 LINE MINIMIZER BRACKET: DX 0.000124068 0.00111661 DU -0.0229777 2.68566 DUDX -335.262 155.762 4592.32 PRESSURE: 3054 -1475.29 -3.1852 10.8422 -3.1852 -1403.72 50.2107 10.8422 50.2107 -1449.92 GPRESSURE: 3054 -1478 0.269966 9.28511 -1.17925 -1405.18 50.9689 12.2546 51.9815 -1454.92 ENERGY: 3054 3201.5268 4104.7667 5657.6804 12.4043 -110734.6713 6556.9656 0.0000 0.0000 0.0000 -91201.3273 0.0000 -91201.3273 -91201.3273 0.0000 -1442.9768 -1446.0328 389376.0663 -1442.9768 -1446.0328 LINE MINIMIZER BRACKET: DX 2.8339e-05 0.00111661 DU -0.000126869 2.68566 DUDX 43.6579 155.762 4592.32 PRESSURE: 3055 -1475.41 -3.211 10.8371 -3.211 -1403.64 50.2414 10.8371 50.2414 -1449.79 GPRESSURE: 3055 -1478.06 0.284944 9.22608 -1.20497 -1405.08 51.0144 12.2083 52.0319 -1454.85 ENERGY: 3055 3201.5942 4104.8485 5657.6797 12.4053 -110734.8639 6557.0088 0.0000 0.0000 0.0000 -91201.3275 0.0000 -91201.3275 -91201.3275 0.0000 -1442.9486 -1445.9957 389376.0663 -1442.9486 -1445.9957 LINE MINIMIZER REDUCING GRADIENT FROM 5991.01 TO 5.99101 PRESSURE: 3056 -1469.8 -1.34808 11.6563 -1.34808 -1400.37 51.7966 11.6563 51.7966 -1444.6 GPRESSURE: 3056 -1473.18 0.889304 9.2178 -0.542845 -1403.9 50.4615 11.9519 52.6588 -1450.6 ENERGY: 3056 3200.9087 4104.5594 5657.6732 12.4253 -110737.0124 6557.7392 0.0000 0.0000 0.0000 -91203.7065 0.0000 -91203.7065 -91203.7065 0.0000 -1438.2572 -1442.5590 389376.0663 -1438.2572 -1442.5590 PRESSURE: 3057 -1465.66 0.378735 12.4833 0.378735 -1398.41 53.371 12.4833 53.371 -1440.43 GPRESSURE: 3057 -1468.59 1.40453 9.20826 0.0256558 -1402.87 49.9266 11.6922 53.2953 -1446.29 ENERGY: 3057 3201.6691 4104.6574 5657.6739 12.4497 -110739.1892 6558.5693 0.0000 0.0000 0.0000 -91204.1697 0.0000 -91204.1697 -91204.1697 0.0000 -1434.8328 -1439.2504 389376.0663 -1434.8328 -1439.2504 PRESSURE: 3058 -1461.3 3.75398 14.3631 3.75398 -1398.48 56.6523 14.3631 56.6523 -1435.97 GPRESSURE: 3058 -1459.84 2.52294 9.37406 1.21837 -1401.29 48.9736 11.3627 54.6771 -1438.34 ENERGY: 3058 3207.5416 4106.0116 5657.6950 12.5119 -110743.7696 6560.5410 0.0000 0.0000 0.0000 -91199.4685 0.0000 -91199.4685 -91199.4685 0.0000 -1431.9190 -1433.1589 389376.0663 -1431.9190 -1433.1589 LINE MINIMIZER BRACKET: DX 0.000560076 0.00112015 DU -0.463239 4.70127 DUDX -2572.64 853.594 7745.86 PRESSURE: 3059 -1466.55 -0.029257 12.2517 -0.029257 -1398.74 52.972 12.2517 52.972 -1441.35 GPRESSURE: 3059 -1469.71 1.29984 9.19191 -0.0935523 -1403.08 50.0622 11.7376 53.1325 -1447.35 ENERGY: 3059 3201.3389 4104.5959 5657.6730 12.4431 -110738.6009 6558.3489 0.0000 0.0000 0.0000 -91204.2010 0.0000 -91204.2010 -91204.2010 0.0000 -1435.5497 -1440.0460 389376.0663 -1435.5497 -1440.0460 LINE MINIMIZER BRACKET: DX 0.00041785 0.000142226 DU -0.494495 0.0312559 DUDX -2572.64 -17.624 853.594 PRESSURE: 3060 -1466.46 0.0164409 12.2802 0.0164409 -1398.69 53.0082 12.2802 53.0082 -1441.24 GPRESSURE: 3060 -1469.6 1.31464 9.1986 -0.0760772 -1403.05 50.0454 11.7384 53.1453 -1447.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060 3201.3677 4104.6009 5657.6731 12.4438 -110738.6498 6558.3706 0.0000 0.0000 0.0000 -91204.1936 0.0000 -91204.1936 -91204.1936 0.0000 -1435.4647 -1439.9559 389376.0663 -1435.4647 -1439.9559 LINE MINIMIZER BRACKET: DX 0.00041785 1.42226e-05 DU -0.494495 0.00738575 DUDX -2572.64 -17.624 69.4834 PRESSURE: 3061 -1466.55 -0.0269314 12.2558 -0.0269314 -1398.74 52.9764 12.2558 52.9764 -1441.34 GPRESSURE: 3061 -1469.7 1.29911 9.19423 -0.0939062 -1403.08 50.0612 11.7389 53.1347 -1447.34 ENERGY: 3061 3201.3418 4104.5964 5657.6730 12.4432 -110738.6083 6558.3511 0.0000 0.0000 0.0000 -91204.2028 0.0000 -91204.2028 -91204.2028 0.0000 -1435.5438 -1440.0396 389376.0663 -1435.5438 -1440.0396 LINE MINIMIZER BRACKET: DX 1.42226e-06 1.28004e-05 DU -0.00181995 0.00920569 DUDX -17.624 -8.90717 69.4834 PRESSURE: 3062 -1466.54 -0.0235406 12.2627 -0.0235406 -1398.74 52.9822 12.2627 52.9822 -1441.33 GPRESSURE: 3062 -1469.69 1.29984 9.19916 -0.0930212 -1403.08 50.0622 11.7435 53.1387 -1447.32 ENERGY: 3062 3201.3443 4104.5968 5657.6731 12.4432 -110738.6111 6558.3530 0.0000 0.0000 0.0000 -91204.2006 0.0000 -91204.2006 -91204.2006 0.0000 -1435.5344 -1440.0300 389376.0663 -1435.5344 -1440.0300 LINE MINIMIZER BRACKET: DX 1.42226e-06 1.28004e-06 DU -0.00181995 0.00217437 DUDX -17.624 -8.90717 -1.07627 PRESSURE: 3063 -1466.55 -0.0269309 12.2558 -0.0269309 -1398.74 52.9764 12.2558 52.9764 -1441.34 GPRESSURE: 3063 -1469.7 1.29911 9.19424 -0.0939113 -1403.08 50.0612 11.7389 53.1347 -1447.34 ENERGY: 3063 3201.3418 4104.5964 5657.6730 12.4432 -110738.6083 6558.3511 0.0000 0.0000 0.0000 -91204.2028 0.0000 -91204.2028 -91204.2028 0.0000 -1435.5438 -1440.0396 389376.0663 -1435.5438 -1440.0396 LINE MINIMIZER REDUCING GRADIENT FROM 5478.95 TO 5.47895 PRESSURE: 3064 -1465.33 -0.0753332 11.5157 -0.0753332 -1398.87 50.191 11.5157 50.191 -1442.93 GPRESSURE: 3064 -1469.75 1.83618 8.56336 0.66471 -1402.87 47.6552 10.5305 51.0932 -1448.54 ENERGY: 3064 3200.6435 4103.1413 5657.6468 12.4454 -110739.8902 6559.2614 0.0000 0.0000 0.0000 -91206.7519 0.0000 -91206.7519 -91206.7519 0.0000 -1435.7080 -1440.3866 389376.0663 -1435.7080 -1440.3866 PRESSURE: 3065 -1465.03 -0.176499 10.8539 -0.176499 -1399.97 47.4782 10.8539 47.4782 -1445.47 GPRESSURE: 3065 -1469.65 2.37014 7.99564 1.41116 -1402.58 45.3127 9.38697 49.1086 -1449.7 ENERGY: 3065 3201.2978 4102.0034 5657.6268 12.4508 -110741.0021 6560.2572 0.0000 0.0000 0.0000 -91207.3661 0.0000 -91207.3661 -91207.3661 0.0000 -1436.8246 -1440.6472 389376.0663 -1436.8246 -1440.6472 PRESSURE: 3066 -1468.07 -0.863323 9.69156 -0.863323 -1405.55 41.9103 9.69156 41.9103 -1453.82 GPRESSURE: 3066 -1469.84 3.07865 6.98489 2.55108 -1402.24 40.4478 7.22369 44.9762 -1452.31 ENERGY: 3066 3206.6703 4100.6798 5657.6042 12.4708 -110743.2898 6562.5166 0.0000 0.0000 0.0000 -91203.3481 0.0000 -91203.3481 -91203.3481 0.0000 -1442.4781 -1441.4628 389376.0663 -1442.4781 -1441.4628 LINE MINIMIZER BRACKET: DX 0.000591146 0.00118229 DU -0.614202 4.01796 DUDX -2535.48 412.902 6335.47 PRESSURE: 3067 -1465.02 -0.161993 10.9623 -0.161993 -1399.76 47.8639 10.9623 47.8639 -1445.04 GPRESSURE: 3067 -1469.68 2.28984 8.08842 1.30219 -1402.64 45.6474 9.56486 49.3921 -1449.53 ENERGY: 3067 3201.1223 4102.1458 5657.6293 12.4498 -110740.8546 6560.1103 0.0000 0.0000 0.0000 -91207.3971 0.0000 -91207.3971 -91207.3971 0.0000 -1436.6080 -1440.6162 389376.0663 -1436.6080 -1440.6162 LINE MINIMIZER BRACKET: DX 0.000507089 8.40569e-05 DU -0.645238 0.0310355 DUDX -2535.48 -6.60568 412.902 PRESSURE: 3068 -1465.02 -0.164594 10.9558 -0.164594 -1399.79 47.8219 10.9558 47.8219 -1445.08 GPRESSURE: 3068 -1469.67 2.29609 8.08354 1.31131 -1402.64 45.6104 9.55164 49.3601 -1449.54 ENERGY: 3068 3201.1386 4102.1313 5657.6291 12.4499 -110740.8692 6560.1249 0.0000 0.0000 0.0000 -91207.3955 0.0000 -91207.3955 -91207.3955 0.0000 -1436.6285 -1440.6190 389376.0663 -1436.6285 -1440.6190 LINE MINIMIZER BRACKET: DX 0.000507089 8.40569e-06 DU -0.645238 0.00162267 DUDX -2535.48 -6.60568 35.3084 PRESSURE: 3069 -1465.02 -0.161152 10.9604 -0.161152 -1399.76 47.8586 10.9604 47.8586 -1445.04 GPRESSURE: 3069 -1469.68 2.29149 8.08672 1.30428 -1402.64 45.6426 9.56232 49.3879 -1449.53 ENERGY: 3069 3201.1239 4102.1444 5657.6293 12.4498 -110740.8550 6560.1118 0.0000 0.0000 0.0000 -91207.3959 0.0000 -91207.3959 -91207.3959 0.0000 -1436.6090 -1440.6155 389376.0663 -1436.6090 -1440.6155 LINE MINIMIZER BRACKET: DX 0.000507089 8.40569e-07 DU -0.645238 0.00118243 DUDX -2535.48 -6.60568 -2.41574 PRESSURE: 3070 -1465.02 -0.161994 10.9623 -0.161994 -1399.76 47.8639 10.9623 47.8639 -1445.04 GPRESSURE: 3070 -1469.68 2.28984 8.08842 1.30219 -1402.64 45.6474 9.56485 49.3921 -1449.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070 3201.1223 4102.1458 5657.6293 12.4498 -110740.8546 6560.1103 0.0000 0.0000 0.0000 -91207.3971 0.0000 -91207.3971 -91207.3971 0.0000 -1436.6080 -1440.6162 389376.0663 -1436.6080 -1440.6162 LINE MINIMIZER REDUCING GRADIENT FROM 5071.82 TO 5.07182 PRESSURE: 3071 -1468.11 -1.08113 11.3751 -1.08113 -1398.28 48.3576 11.3751 48.3576 -1444.85 GPRESSURE: 3071 -1469.6 1.83359 9.50317 0.634377 -1397.89 47.0048 10.9623 50.1173 -1448.66 ENERGY: 3071 3201.6194 4099.9376 5657.5901 12.4162 -110742.1375 6560.9136 0.0000 0.0000 0.0000 -91209.6606 0.0000 -91209.6606 -91209.6606 0.0000 -1437.0831 -1438.7180 389376.0663 -1437.0831 -1438.7180 PRESSURE: 3072 -1472.32 -2.04223 11.816 -2.04223 -1397.89 48.8711 11.816 48.8711 -1445.59 GPRESSURE: 3072 -1469.65 1.37476 10.9431 -0.0390607 -1393.27 48.3774 12.3879 50.8561 -1447.82 ENERGY: 3072 3203.3187 4098.0081 5657.5569 12.3874 -110743.4353 6561.7941 0.0000 0.0000 0.0000 -91210.3700 0.0000 -91210.3700 -91210.3700 0.0000 -1438.6002 -1436.9125 389376.0663 -1438.6002 -1436.9125 PRESSURE: 3073 -1483.85 -4.10223 12.6546 -4.10223 -1400.27 49.9671 12.6546 49.9671 -1450.3 GPRESSURE: 3073 -1469.9 0.453839 13.7538 -1.39862 -1384.32 51.1703 15.1851 52.3905 -1446.65 ENERGY: 3073 3210.3264 4094.9862 5657.5079 12.3444 -110746.1298 6563.7962 0.0000 0.0000 0.0000 -91207.1686 0.0000 -91207.1686 -91207.1686 0.0000 -1444.8085 -1433.6242 389376.0663 -1444.8085 -1433.6242 LINE MINIMIZER BRACKET: DX 0.000606118 0.00121224 DU -0.709481 3.20139 DUDX -2523.97 28.2588 5153.48 PRESSURE: 3074 -1471.84 -1.95678 11.7755 -1.95678 -1397.88 48.8159 11.7755 48.8159 -1445.5 GPRESSURE: 3074 -1469.63 1.40755 10.8022 0.0146592 -1393.72 48.2371 12.2484 50.7765 -1447.92 ENERGY: 3074 3203.0947 4098.1885 5657.5600 12.3901 -110743.3074 6561.7025 0.0000 0.0000 0.0000 -91210.3717 0.0000 -91210.3717 -91210.3717 0.0000 -1438.4042 -1437.0900 389376.0663 -1438.4042 -1437.0900 LINE MINIMIZER BRACKET: DX 0.000545506 6.06118e-05 DU -0.711109 0.00162817 DUDX -2523.97 -227.25 28.2588 PRESSURE: 3075 -1472.04 -1.99552 11.7931 -1.99552 -1397.89 48.8361 11.7931 48.8361 -1445.53 GPRESSURE: 3075 -1469.63 1.39266 10.8653 -0.00976077 -1393.53 48.2955 12.3095 50.8079 -1447.87 ENERGY: 3075 3203.1933 4098.1075 5657.5586 12.3889 -110743.3620 6561.7433 0.0000 0.0000 0.0000 -91210.3703 0.0000 -91210.3703 -91210.3703 0.0000 -1438.4879 -1437.0080 389376.0663 -1438.4879 -1437.0080 LINE MINIMIZER BRACKET: DX 0.000545506 2.71022e-05 DU -0.711109 0.00139149 DUDX -2523.97 -227.25 -113.044 PRESSURE: 3076 -1471.84 -1.95678 11.7755 -1.95678 -1397.88 48.8159 11.7755 48.8159 -1445.5 GPRESSURE: 3076 -1469.63 1.40755 10.8022 0.0146578 -1393.72 48.2371 12.2484 50.7765 -1447.92 ENERGY: 3076 3203.0947 4098.1885 5657.5600 12.3901 -110743.3074 6561.7025 0.0000 0.0000 0.0000 -91210.3717 0.0000 -91210.3717 -91210.3717 0.0000 -1438.4042 -1437.0900 389376.0663 -1438.4042 -1437.0900 LINE MINIMIZER REDUCING GRADIENT FROM 5495.21 TO 5.49521 PRESSURE: 3077 -1478.18 -0.380519 13.3717 -0.380519 -1405.81 51.5388 13.3717 51.5388 -1451.16 GPRESSURE: 3077 -1469.93 2.00862 13.6886 0.33915 -1397.75 49.221 15.2547 51.6743 -1449.45 ENERGY: 3077 3204.3540 4096.6643 5657.5561 12.3901 -110746.1781 6562.5027 0.0000 0.0000 0.0000 -91212.7109 0.0000 -91212.7109 -91212.7109 0.0000 -1445.0507 -1439.0449 389376.0663 -1445.0507 -1439.0449 PRESSURE: 3078 -1485.64 1.16559 15.0023 1.16559 -1414.8 54.2919 15.0023 54.2919 -1457.83 GPRESSURE: 3078 -1470.34 2.62014 16.5897 0.665782 -1401.82 50.2281 18.2848 52.5793 -1451.07 ENERGY: 3078 3206.9709 4095.4522 5657.5591 12.3959 -110749.0325 6563.3857 0.0000 0.0000 0.0000 -91213.2686 0.0000 -91213.2686 -91213.2686 0.0000 -1452.7541 -1441.0781 389376.0663 -1452.7541 -1441.0781 PRESSURE: 3079 -1504.3 4.11124 18.4143 4.11124 -1436.09 59.6728 18.4143 59.6728 -1474.41 GPRESSURE: 3079 -1471.86 3.81352 22.498 1.29848 -1410.24 52.0806 24.458 54.2515 -1454.79 ENERGY: 3079 3216.2870 4093.9638 5657.5848 12.4248 -110754.9701 6565.4103 0.0000 0.0000 0.0000 -91209.2993 0.0000 -91209.2993 -91209.2993 0.0000 -1471.6005 -1445.6300 389376.0663 -1471.6005 -1445.6300 LINE MINIMIZER BRACKET: DX 0.000587186 0.00117437 DU -0.557722 3.96929 DUDX -2535.99 429.874 6389.14 PRESSURE: 3080 -1484.4 0.942921 14.7486 0.942921 -1413.33 53.8415 14.7486 53.8415 -1456.73 GPRESSURE: 3080 -1470.27 2.54034 16.139 0.632104 -1401.19 50.05 17.8156 52.4184 -1450.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3080 3206.4739 4095.6205 5657.5582 12.3946 -110748.5919 6563.2426 0.0000 0.0000 0.0000 -91213.3020 0.0000 -91213.3020 -91213.3020 0.0000 -1451.4876 -1440.7586 389376.0663 -1451.4876 -1440.7586 LINE MINIMIZER BRACKET: DX 0.000495711 9.14753e-05 DU -0.591155 0.0334337 DUDX -2535.99 -32.7226 429.874 PRESSURE: 3081 -1484.5 0.956078 14.7718 0.956078 -1413.47 53.8798 14.7718 53.8798 -1456.82 GPRESSURE: 3081 -1470.26 2.53878 16.1824 0.625722 -1401.25 50.0614 17.8607 52.4277 -1450.83 ENERGY: 3081 3206.5221 4095.6033 5657.5583 12.3948 -110748.6241 6563.2568 0.0000 0.0000 0.0000 -91213.2887 0.0000 -91213.2887 -91213.2887 0.0000 -1451.6012 -1440.7786 389376.0663 -1451.6012 -1440.7786 LINE MINIMIZER BRACKET: DX 0.000495711 9.14753e-06 DU -0.591155 0.0133091 DUDX -2535.99 -32.7226 13.6315 PRESSURE: 3082 -1484.42 0.943117 14.7523 0.943117 -1413.35 53.8442 14.7523 53.8442 -1456.74 GPRESSURE: 3082 -1470.27 2.53882 16.1447 0.630285 -1401.19 50.0502 17.8216 52.4182 -1450.82 ENERGY: 3082 3206.4787 4095.6188 5657.5582 12.3947 -110748.5966 6563.2440 0.0000 0.0000 0.0000 -91213.3021 0.0000 -91213.3021 -91213.3021 0.0000 -1451.5004 -1440.7620 389376.0663 -1451.5004 -1440.7620 LINE MINIMIZER BRACKET: DX 9.14753e-07 8.23277e-06 DU -0.000113618 0.0134227 DUDX -32.7226 -28.1055 13.6315 PRESSURE: 3083 -1484.42 0.941489 14.7554 0.941489 -1413.36 53.8441 14.7554 53.8441 -1456.74 GPRESSURE: 3083 -1470.27 2.53588 16.1497 0.627006 -1401.2 50.0476 17.8266 52.4154 -1450.81 ENERGY: 3083 3206.4830 4095.6173 5657.5582 12.3947 -110748.5940 6563.2453 0.0000 0.0000 0.0000 -91213.2955 0.0000 -91213.2955 -91213.2955 0.0000 -1451.5052 -1440.7584 389376.0663 -1451.5052 -1440.7584 LINE MINIMIZER BRACKET: DX 9.14753e-07 8.23277e-07 DU -0.000113618 0.00664708 DUDX -32.7226 -28.1055 -23.905 PRESSURE: 3084 -1484.42 0.943116 14.7523 0.943116 -1413.35 53.8442 14.7523 53.8442 -1456.74 GPRESSURE: 3084 -1470.27 2.53882 16.1447 0.630285 -1401.19 50.0502 17.8216 52.4182 -1450.82 ENERGY: 3084 3206.4787 4095.6188 5657.5582 12.3947 -110748.5966 6563.2440 0.0000 0.0000 0.0000 -91213.3021 0.0000 -91213.3021 -91213.3021 0.0000 -1451.5004 -1440.7620 389376.0663 -1451.5004 -1440.7620 LINE MINIMIZER REDUCING GRADIENT FROM 5583.87 TO 5.58387 PRESSURE: 3085 -1485.03 1.66528 13.3668 1.66528 -1413.61 54.3469 13.3668 54.3469 -1458.07 GPRESSURE: 3085 -1469.39 2.86879 15.2218 0.828318 -1399.79 50.6736 16.2949 53.3701 -1448.11 ENERGY: 3085 3206.7084 4094.6611 5657.5569 12.3960 -110750.8168 6563.7909 0.0000 0.0000 0.0000 -91215.7035 0.0000 -91215.7035 -91215.7035 0.0000 -1452.2377 -1439.0971 389376.0663 -1452.2377 -1439.0971 PRESSURE: 3086 -1486.93 2.31321 12.0421 2.31321 -1414.99 54.807 12.0421 54.807 -1460.51 GPRESSURE: 3086 -1468.73 3.1726 14.3567 1.00096 -1398.47 51.2433 14.8235 54.2837 -1445.53 ENERGY: 3086 3208.0445 4094.0031 5657.5608 12.4024 -110753.1154 6564.4239 0.0000 0.0000 0.0000 -91216.6806 0.0000 -91216.6806 -91216.6806 0.0000 -1454.1438 -1437.5760 389376.0663 -1454.1438 -1437.5760 PRESSURE: 3087 -1493.77 3.30952 9.37186 3.30952 -1421.09 55.7842 9.37186 55.7842 -1468.73 GPRESSURE: 3087 -1467.27 3.62274 12.5681 1.18701 -1396.06 52.4349 11.8453 56.1449 -1440.75 ENERGY: 3087 3214.0475 4093.5872 5657.5830 12.4309 -110757.6865 6565.9591 0.0000 0.0000 0.0000 -91214.0787 0.0000 -91214.0787 -91214.0787 0.0000 -1461.1954 -1434.6924 389376.0663 -1461.1954 -1434.6924 LINE MINIMIZER BRACKET: DX 0.0005663 0.0011326 DU -0.977052 2.60192 DUDX -2979.71 -367.681 4890.46 PRESSURE: 3088 -1487.42 2.42789 11.7949 2.42789 -1415.4 54.8873 11.7949 54.8873 -1461.19 GPRESSURE: 3088 -1468.59 3.22469 14.1994 1.02756 -1398.21 51.346 14.5475 54.4517 -1445.09 ENERGY: 3088 3208.4447 4093.9075 5657.5622 12.4044 -110753.5909 6564.5611 0.0000 0.0000 0.0000 -91216.7111 0.0000 -91216.7111 -91216.7111 0.0000 -1454.6714 -1437.2947 389376.0663 -1454.6714 -1437.2947 LINE MINIMIZER BRACKET: DX 0.00011326 0.00101934 DU -0.0304961 2.63242 DUDX -367.681 156.043 4890.46 PRESSURE: 3089 -1487.32 2.40126 11.8439 2.40126 -1415.32 54.88 11.8439 54.88 -1461.05 GPRESSURE: 3089 -1468.6 3.20973 14.2319 1.01793 -1398.26 51.3341 14.6025 54.4286 -1445.16 ENERGY: 3089 3208.3679 4093.9242 5657.5619 12.4040 -110753.4981 6564.5357 0.0000 0.0000 0.0000 -91216.7045 0.0000 -91216.7045 -91216.7045 0.0000 -1454.5659 -1437.3405 389376.0663 -1454.5659 -1437.3405 LINE MINIMIZER BRACKET: DX 2.07776e-05 0.00101934 DU -0.00662197 2.63242 DUDX 59.9933 156.043 4890.46 PRESSURE: 3090 -1487.42 2.42789 11.7949 2.42789 -1415.4 54.8873 11.7949 54.8873 -1461.19 GPRESSURE: 3090 -1468.59 3.2247 14.1994 1.02756 -1398.21 51.346 14.5475 54.4517 -1445.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3090 3208.4447 4093.9075 5657.5622 12.4044 -110753.5909 6564.5611 0.0000 0.0000 0.0000 -91216.7111 0.0000 -91216.7111 -91216.7111 0.0000 -1454.6714 -1437.2947 389376.0663 -1454.6714 -1437.2947 LINE MINIMIZER REDUCING GRADIENT FROM 5897.38 TO 5.89738 PRESSURE: 3091 -1486.28 2.39488 12.1061 2.39488 -1412.61 54.4955 12.1061 54.4955 -1460.27 GPRESSURE: 3091 -1471.32 2.69884 14.7639 1.28734 -1399.65 52.6963 14.2957 55.5649 -1446.09 ENERGY: 3091 3207.2940 4093.7982 5657.5562 12.3963 -110755.3786 6565.3181 0.0000 0.0000 0.0000 -91219.0156 0.0000 -91219.0156 -91219.0156 0.0000 -1453.0515 -1439.0187 389376.0663 -1453.0515 -1439.0187 PRESSURE: 3092 -1486.31 2.28438 12.4454 2.28438 -1411.08 54.0988 12.4454 54.0988 -1460.42 GPRESSURE: 3092 -1474.04 2.14121 15.3361 1.51383 -1401.24 54.0341 14.063 56.6741 -1447.11 ENERGY: 3092 3207.4300 4094.0297 5657.5553 12.3915 -110757.1378 6566.1667 0.0000 0.0000 0.0000 -91219.5646 0.0000 -91219.5646 -91219.5646 0.0000 -1452.6028 -1440.7986 389376.0663 -1452.6028 -1440.7986 PRESSURE: 3093 -1490.69 1.72738 13.1744 1.72738 -1411.52 53.339 13.1744 53.339 -1464.27 GPRESSURE: 3093 -1480.3 0.851958 16.477 1.78177 -1404.56 56.713 13.6182 58.9082 -1449.54 ENERGY: 3093 3211.5678 4095.5118 5657.5680 12.3910 -110760.8540 6568.1519 0.0000 0.0000 0.0000 -91215.6635 0.0000 -91215.6635 -91215.6635 0.0000 -1455.4923 -1444.8007 389376.0663 -1455.4923 -1444.8007 LINE MINIMIZER BRACKET: DX 0.000537976 0.00107595 DU -0.548998 3.90105 DUDX -2738.27 425.821 6783.99 PRESSURE: 3094 -1486.19 2.31894 12.3971 2.31894 -1411.2 54.1281 12.3971 54.1281 -1460.3 GPRESSURE: 3094 -1473.61 2.2388 15.2542 1.49479 -1400.97 53.8085 14.0978 56.4823 -1446.94 ENERGY: 3094 3207.3292 4093.9742 5657.5551 12.3920 -110756.8506 6566.0359 0.0000 0.0000 0.0000 -91219.5641 0.0000 -91219.5641 -91219.5641 0.0000 -1452.5656 -1440.5031 389376.0663 -1452.5656 -1440.5031 LINE MINIMIZER BRACKET: DX 7.91952e-05 0.00107595 DU -0.00048063 3.90105 DUDX -40.5398 425.821 6783.99 PRESSURE: 3095 -1486.25 2.30559 12.4271 2.30559 -1411.14 54.1116 12.4271 54.1116 -1460.35 GPRESSURE: 3095 -1473.83 2.19382 15.3014 1.50861 -1401.11 53.92 14.0846 56.5774 -1447.02 ENERGY: 3095 3207.3769 4094.0014 5657.5552 12.3917 -110756.9945 6566.1020 0.0000 0.0000 0.0000 -91219.5674 0.0000 -91219.5674 -91219.5674 0.0000 -1452.5796 -1440.6512 389376.0663 -1452.5796 -1440.6512 LINE MINIMIZER BRACKET: DX 4.0154e-05 3.90412e-05 DU -0.00328297 0.00280234 DUDX -40.5398 195.858 425.821 PRESSURE: 3096 -1486.21 2.30648 12.4173 2.30648 -1411.14 54.1207 12.4173 54.1207 -1460.33 GPRESSURE: 3096 -1473.73 2.20605 15.2858 1.49948 -1401.04 53.8843 14.0908 56.5473 -1446.99 ENERGY: 3096 3207.3592 4093.9916 5657.5551 12.3918 -110756.9321 6566.0786 0.0000 0.0000 0.0000 -91219.5557 0.0000 -91219.5557 -91219.5557 0.0000 -1452.5623 -1440.5874 389376.0663 -1452.5623 -1440.5874 LINE MINIMIZER BRACKET: DX 1.41643e-05 3.90412e-05 DU -0.0117193 0.00280234 DUDX 112.471 195.858 425.821 PRESSURE: 3097 -1486.25 2.30559 12.4271 2.30559 -1411.14 54.1116 12.4271 54.1116 -1460.35 GPRESSURE: 3097 -1473.83 2.19382 15.3014 1.50861 -1401.11 53.92 14.0846 56.5775 -1447.02 ENERGY: 3097 3207.3769 4094.0014 5657.5552 12.3917 -110756.9945 6566.1020 0.0000 0.0000 0.0000 -91219.5674 0.0000 -91219.5674 -91219.5674 0.0000 -1452.5796 -1440.6512 389376.0663 -1452.5796 -1440.6512 LINE MINIMIZER REDUCING GRADIENT FROM 5421.86 TO 5.42186 PRESSURE: 3098 -1480.44 1.79374 11.8575 1.79374 -1403.8 53.629 11.8575 53.629 -1455.82 GPRESSURE: 3098 -1470.55 2.13045 14.9365 2.55021 -1396.64 53.4252 13.6203 55.7877 -1446.77 ENERGY: 3098 3205.7845 4095.1770 5657.5374 12.3980 -110759.2551 6566.6157 0.0000 0.0000 0.0000 -91221.7425 0.0000 -91221.7425 -91221.7425 0.0000 -1446.6873 -1437.9892 389376.0663 -1446.6873 -1437.9892 PRESSURE: 3099 -1475.99 1.27116 11.2829 1.27116 -1397.53 53.1228 11.2829 53.1228 -1452.43 GPRESSURE: 3099 -1467.54 2.10441 14.5442 3.62076 -1392.19 52.9014 13.141 54.9727 -1446.71 ENERGY: 3099 3205.3957 4096.6615 5657.5251 12.4113 -110761.5962 6567.2096 0.0000 0.0000 0.0000 -91222.3930 0.0000 -91222.3930 -91222.3930 0.0000 -1441.9831 -1435.4813 389376.0663 -1441.9831 -1435.4813 PRESSURE: 3100 -1470.46 0.0513673 10.1635 0.0513673 -1388.51 52.1398 10.1635 52.1398 -1448.84 GPRESSURE: 3100 -1461.64 2.0028 13.7414 5.71237 -1383.74 51.8829 12.1983 53.3909 -1446.82 TIMING: 3100 CPU: 508.697, 0.161748/step Wall: 508.697, 0.161748/step, 0.0404371 hours remaining, 2581.171875 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: 3100 3208.2284 4100.5599 5657.5183 12.4590 -110766.3260 6568.6494 0.0000 0.0000 0.0000 -91218.9111 0.0000 -91218.9111 -91218.9111 0.0000 -1435.9387 -1430.7336 389376.0663 -1435.9387 -1430.7336 LINE MINIMIZER BRACKET: DX 0.000555856 0.00111171 DU -0.650451 3.48192 DUDX -2579.44 267.79 5987.03 PRESSURE: 3101 -1476.39 1.33423 11.3458 1.33423 -1398.1 53.1569 11.3458 53.1569 -1452.74 GPRESSURE: 3101 -1467.84 2.11517 14.5904 3.52182 -1392.63 52.9355 13.1959 55.0371 -1446.73 ENERGY: 3101 3205.3804 4096.4991 5657.5261 12.4097 -110761.3689 6567.1465 0.0000 0.0000 0.0000 -91222.4071 0.0000 -91222.4071 -91222.4071 0.0000 -1442.4105 -1435.7347 389376.0663 -1442.4105 -1435.7347 LINE MINIMIZER BRACKET: DX 0.00050027 5.55856e-05 DU -0.664572 0.014121 DUDX -2579.44 -17.2066 267.79 PRESSURE: 3102 -1476.35 1.33074 11.3359 1.33074 -1398.04 53.1519 11.3359 53.1519 -1452.7 GPRESSURE: 3102 -1467.81 2.117 14.5823 3.53465 -1392.59 52.9305 13.187 55.0289 -1446.71 ENERGY: 3102 3205.3814 4096.5152 5657.5260 12.4099 -110761.3873 6567.1528 0.0000 0.0000 0.0000 -91222.4021 0.0000 -91222.4021 -91222.4021 0.0000 -1442.3630 -1435.7047 389376.0663 -1442.3630 -1435.7047 LINE MINIMIZER BRACKET: DX 0.00050027 5.55856e-06 DU -0.664572 0.00500703 DUDX -2579.44 -17.2066 11.303 PRESSURE: 3103 -1476.39 1.33254 11.3445 1.33254 -1398.1 53.1551 11.3445 53.1551 -1452.74 GPRESSURE: 3103 -1467.84 2.11409 14.5893 3.52177 -1392.63 52.9337 13.1948 55.0351 -1446.73 ENERGY: 3103 3205.3805 4096.5008 5657.5260 12.4097 -110761.3724 6567.1471 0.0000 0.0000 0.0000 -91222.4083 0.0000 -91222.4083 -91222.4083 0.0000 -1442.4074 -1435.7333 389376.0663 -1442.4074 -1435.7333 LINE MINIMIZER BRACKET: DX 5.55856e-07 5.0027e-06 DU -0.00114453 0.00615156 DUDX -17.2066 -14.3625 11.303 PRESSURE: 3104 -1476.38 1.33297 11.3436 1.33297 -1398.09 53.1549 11.3436 53.1549 -1452.73 GPRESSURE: 3104 -1467.84 2.11503 14.5886 3.52365 -1392.62 52.9334 13.1941 55.0347 -1446.73 ENERGY: 3104 3205.3806 4096.5022 5657.5260 12.4097 -110761.3722 6567.1477 0.0000 0.0000 0.0000 -91222.4059 0.0000 -91222.4059 -91222.4059 0.0000 -1442.4013 -1435.7288 389376.0663 -1442.4013 -1435.7288 LINE MINIMIZER BRACKET: DX 5.55856e-07 5.0027e-07 DU -0.00114453 0.00232339 DUDX -17.2066 -14.3625 -11.8038 PRESSURE: 3105 -1476.39 1.33254 11.3445 1.33254 -1398.1 53.1551 11.3445 53.1551 -1452.74 GPRESSURE: 3105 -1467.84 2.1141 14.5893 3.52178 -1392.63 52.9337 13.1948 55.0351 -1446.73 ENERGY: 3105 3205.3805 4096.5008 5657.5260 12.4097 -110761.3724 6567.1471 0.0000 0.0000 0.0000 -91222.4083 0.0000 -91222.4083 -91222.4083 0.0000 -1442.4074 -1435.7333 389376.0663 -1442.4074 -1435.7333 LINE MINIMIZER REDUCING GRADIENT FROM 4810.53 TO 4.81053 PRESSURE: 3106 -1475.7 2.50391 12.108 2.50391 -1395.89 52.1715 12.108 52.1715 -1449.27 GPRESSURE: 3106 -1469.41 1.71627 13.8002 2.77362 -1391.95 51.7618 13.2596 53.5017 -1443.84 ENERGY: 3106 3204.3800 4098.8665 5657.5192 12.4493 -110765.4911 6567.7285 0.0000 0.0000 0.0000 -91224.5475 0.0000 -91224.5475 -91224.5475 0.0000 -1440.2891 -1435.0641 389376.0663 -1440.2891 -1435.0641 PRESSURE: 3107 -1475.99 3.71431 12.8884 3.71431 -1394.82 51.2239 12.8884 51.2239 -1446.82 GPRESSURE: 3107 -1471.01 1.38439 13.0072 2.08374 -1391.54 50.6277 13.3315 52.0136 -1441.11 ENERGY: 3107 3204.3692 4101.4827 5657.5182 12.4986 -110769.7093 6568.3770 0.0000 0.0000 0.0000 -91225.4636 0.0000 -91225.4636 -91225.4636 0.0000 -1439.2096 -1434.5514 389376.0663 -1439.2096 -1434.5514 PRESSURE: 3108 -1479.74 5.99415 14.668 5.99415 -1395.47 49.2667 14.668 49.2667 -1444.81 GPRESSURE: 3108 -1474.6 0.669098 11.5757 0.642063 -1390.88 48.3152 13.6447 49.0038 -1436 ENERGY: 3108 3207.3214 4107.4660 5657.5354 12.6266 -110778.2885 6569.8843 0.0000 0.0000 0.0000 -91223.4548 0.0000 -91223.4548 -91223.4548 0.0000 -1440.0057 -1433.8275 389376.0663 -1440.0057 -1433.8275 LINE MINIMIZER BRACKET: DX 0.000593472 0.00118694 DU -0.9161 2.00881 DUDX -2619.29 -422.397 3995 PRESSURE: 3109 -1476.2 3.94747 13.0718 3.94747 -1394.71 51.0292 13.0718 51.0292 -1446.43 GPRESSURE: 3109 -1471.37 1.31201 12.8736 1.93982 -1391.45 50.3984 13.3714 51.713 -1440.56 ENERGY: 3109 3204.4858 4102.0360 5657.5188 12.5097 -110770.5598 6568.5149 0.0000 0.0000 0.0000 -91225.4946 0.0000 -91225.4946 -91225.4946 0.0000 -1439.1132 -1434.4624 389376.0663 -1439.1132 -1434.4624 LINE MINIMIZER BRACKET: DX 0.000118694 0.00106825 DU -0.0310237 2.03984 DUDX -422.397 17.9761 3995 PRESSURE: 3110 -1476.19 3.92442 13.0527 3.92442 -1394.73 51.0566 13.0527 51.0566 -1446.48 GPRESSURE: 3110 -1471.35 1.31929 12.8867 1.95435 -1391.47 50.4288 13.3661 51.7513 -1440.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3110 3204.4724 4101.9802 5657.5187 12.5086 -110770.4874 6568.5010 0.0000 0.0000 0.0000 -91225.5066 0.0000 -91225.5066 -91225.5066 0.0000 -1439.1337 -1434.4833 389376.0663 -1439.1337 -1434.4833 LINE MINIMIZER BRACKET: DX 0.000106825 1.18694e-05 DU -0.042978 0.0119543 DUDX -422.397 -26.0752 17.9761 PRESSURE: 3111 -1476.19 3.92674 13.0529 3.92674 -1394.73 51.0546 13.0529 51.0546 -1446.47 GPRESSURE: 3111 -1471.35 1.31856 12.8836 1.95292 -1391.47 50.4264 13.3649 51.748 -1440.62 ENERGY: 3111 3204.4737 4101.9858 5657.5187 12.5087 -110770.4962 6568.5024 0.0000 0.0000 0.0000 -91225.5070 0.0000 -91225.5070 -91225.5070 0.0000 -1439.1332 -1434.4827 389376.0663 -1439.1332 -1434.4827 LINE MINIMIZER BRACKET: DX 1.18694e-06 1.06825e-05 DU -0.00042452 0.0123788 DUDX -26.0752 -21.6751 17.9761 PRESSURE: 3112 -1476.2 3.92957 13.0547 3.92957 -1394.73 51.0525 13.0547 51.0525 -1446.47 GPRESSURE: 3112 -1471.36 1.31875 12.8825 1.95235 -1391.47 50.424 13.3654 51.745 -1440.62 ENERGY: 3112 3204.4749 4101.9908 5657.5187 12.5088 -110770.5044 6568.5036 0.0000 0.0000 0.0000 -91225.5076 0.0000 -91225.5076 -91225.5076 0.0000 -1439.1331 -1434.4825 389376.0663 -1439.1331 -1434.4825 LINE MINIMIZER BRACKET: DX 1.06825e-06 9.61425e-06 DU -0.00057989 0.0129587 DUDX -21.6751 -17.7104 17.9761 PRESSURE: 3113 -1476.2 3.93125 13.0554 3.93125 -1394.73 51.0511 13.0554 51.0511 -1446.47 GPRESSURE: 3113 -1471.36 1.31786 12.8807 1.95099 -1391.47 50.4222 13.3649 51.7427 -1440.61 ENERGY: 3113 3204.4760 4101.9953 5657.5187 12.5089 -110770.5106 6568.5048 0.0000 0.0000 0.0000 -91225.5070 0.0000 -91225.5070 -91225.5070 0.0000 -1439.1318 -1434.4812 389376.0663 -1439.1318 -1434.4812 LINE MINIMIZER BRACKET: DX 1.06825e-06 9.61425e-07 DU -0.00057989 0.000566809 DUDX -21.6751 -17.7104 -14.1419 PRESSURE: 3114 -1476.2 3.92957 13.0547 3.92957 -1394.73 51.0525 13.0547 51.0525 -1446.47 GPRESSURE: 3114 -1471.36 1.31875 12.8825 1.95236 -1391.47 50.424 13.3654 51.745 -1440.62 ENERGY: 3114 3204.4749 4101.9908 5657.5187 12.5088 -110770.5044 6568.5036 0.0000 0.0000 0.0000 -91225.5076 0.0000 -91225.5076 -91225.5076 0.0000 -1439.1331 -1434.4825 389376.0663 -1439.1331 -1434.4825 LINE MINIMIZER REDUCING GRADIENT FROM 4971.43 TO 4.97143 PRESSURE: 3115 -1471.2 4.17836 15.3408 4.17836 -1390.6 52.5087 15.3408 52.5087 -1441.59 GPRESSURE: 3115 -1470.81 1.95271 13.8681 2.28498 -1390.4 52.0355 14.6426 53.4926 -1438.89 ENERGY: 3115 3203.6311 4103.7194 5657.4872 12.5135 -110774.3098 6569.2033 0.0000 0.0000 0.0000 -91227.7552 0.0000 -91227.7552 -91227.7552 0.0000 -1434.4655 -1433.3649 389376.0663 -1434.4655 -1433.3649 PRESSURE: 3116 -1467.19 4.37608 17.5338 4.37608 -1387.52 53.9459 17.5338 53.9459 -1437.5 GPRESSURE: 3116 -1470.32 2.56658 14.7431 2.59377 -1389.49 53.628 15.8169 55.2308 -1437.1 ENERGY: 3116 3203.8583 4105.6953 5657.4620 12.5221 -110778.0830 6569.9698 0.0000 0.0000 0.0000 -91228.5754 0.0000 -91228.5754 -91228.5754 0.0000 -1430.7363 -1432.3005 389376.0663 -1430.7363 -1432.3005 PRESSURE: 3117 -1462.61 4.55783 22.0662 4.55783 -1383.99 56.8637 22.0662 56.8637 -1432.29 GPRESSURE: 3117 -1469.96 3.66871 16.6087 3.07604 -1387.7 56.8896 18.2992 58.7794 -1433.9 ENERGY: 3117 3207.5316 4110.3892 5657.4320 12.5509 -110785.7430 6571.7128 0.0000 0.0000 0.0000 -91226.1267 0.0000 -91226.1267 -91226.1267 0.0000 -1426.2952 -1430.5240 389376.0663 -1426.2952 -1430.5240 LINE MINIMIZER BRACKET: DX 0.000576519 0.00115304 DU -0.820263 2.44878 DUDX -2590.97 -203.778 4596.58 PRESSURE: 3118 -1466.6 4.38907 17.9835 4.38907 -1387 54.236 17.9835 54.236 -1436.8 GPRESSURE: 3118 -1470.32 2.66488 14.9288 2.63279 -1389.3 53.9528 16.0633 55.5803 -1436.75 ENERGY: 3118 3204.0323 4106.1202 5657.4577 12.5243 -110778.8636 6570.1313 0.0000 0.0000 0.0000 -91228.5977 0.0000 -91228.5977 -91228.5977 0.0000 -1430.1326 -1432.1227 389376.0663 -1430.1326 -1432.1227 LINE MINIMIZER BRACKET: DX 0.000115304 0.00103773 DU -0.0222781 2.47106 DUDX -203.778 274.597 4596.58 PRESSURE: 3119 -1466.77 4.38316 17.852 4.38316 -1387.13 54.1556 17.852 54.1556 -1437.01 GPRESSURE: 3119 -1470.32 2.63503 14.8738 2.61991 -1389.34 53.8634 15.9914 55.4828 -1436.85 ENERGY: 3119 3203.9768 4105.9945 5657.4590 12.5237 -110778.6302 6570.0836 0.0000 0.0000 0.0000 -91228.5927 0.0000 -91228.5927 -91228.5927 0.0000 -1430.3016 -1432.1704 389376.0663 -1430.3016 -1432.1704 LINE MINIMIZER BRACKET: DX 3.38408e-05 0.00103773 DU -0.00500253 2.47106 DUDX 134.22 274.597 4596.58 PRESSURE: 3120 -1466.6 4.38907 17.9835 4.38907 -1387 54.236 17.9835 54.236 -1436.8 GPRESSURE: 3120 -1470.32 2.66487 14.9288 2.63279 -1389.3 53.9528 16.0633 55.5803 -1436.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120 3204.0323 4106.1202 5657.4577 12.5243 -110778.8636 6570.1313 0.0000 0.0000 0.0000 -91228.5977 0.0000 -91228.5977 -91228.5977 0.0000 -1430.1326 -1432.1227 389376.0663 -1430.1326 -1432.1227 LINE MINIMIZER REDUCING GRADIENT FROM 6604.93 TO 6.60493 PRESSURE: 3121 -1464.46 4.23294 15.9959 4.23294 -1381.61 52.337 15.9959 52.337 -1432.41 GPRESSURE: 3121 -1472.04 3.38231 13.6202 3.39738 -1388.04 52.3305 14.6304 54.2994 -1436.14 ENERGY: 3121 3202.7052 4107.4084 5657.4130 12.5259 -110781.8807 6570.9037 0.0000 0.0000 0.0000 -91230.9244 0.0000 -91230.9244 -91230.9244 0.0000 -1426.1602 -1432.0738 389376.0663 -1426.1602 -1432.0738 PRESSURE: 3122 -1463.73 4.04123 14.0455 4.04123 -1377.63 50.3922 14.0455 50.3922 -1429.38 GPRESSURE: 3122 -1473.85 4.10255 12.3331 4.16395 -1386.96 50.6775 13.2369 52.9922 -1435.71 ENERGY: 3122 3202.7575 4108.9915 5657.3768 12.5307 -110784.9449 6571.7689 0.0000 0.0000 0.0000 -91231.5195 0.0000 -91231.5195 -91231.5195 0.0000 -1423.5807 -1432.1717 389376.0663 -1423.5807 -1432.1717 PRESSURE: 3123 -1466.48 3.42723 10.1879 3.42723 -1373.74 46.6246 10.1879 46.6246 -1427 GPRESSURE: 3123 -1477.8 5.47281 9.75757 5.5959 -1385.18 47.5316 10.469 50.5465 -1434.9 ENERGY: 3123 3207.0146 4113.0431 5657.3322 12.5495 -110791.0356 6573.7965 0.0000 0.0000 0.0000 -91227.2998 0.0000 -91227.2998 -91227.2998 0.0000 -1422.4091 -1432.6292 389376.0663 -1422.4091 -1432.6292 LINE MINIMIZER BRACKET: DX 0.000482676 0.000965351 DU -0.595105 4.21977 DUDX -2988.85 643.086 7971.01 PRESSURE: 3124 -1463.75 4.03251 14.3856 4.03251 -1378.21 50.7191 14.3856 50.7191 -1429.81 GPRESSURE: 3124 -1473.53 3.93458 12.5592 3.9885 -1387.13 50.9541 13.4811 53.2083 -1435.78 ENERGY: 3124 3202.6505 4108.6992 5657.3824 12.5296 -110784.4175 6571.6138 0.0000 0.0000 0.0000 -91231.5419 0.0000 -91231.5419 -91231.5419 0.0000 -1423.9250 -1432.1454 389376.0663 -1423.9250 -1432.1454 LINE MINIMIZER BRACKET: DX 0.000399947 8.27291e-05 DU -0.61747 0.0223651 DUDX -2988.85 19.2519 643.086 PRESSURE: 3125 -1463.78 4.06551 14.5453 4.06551 -1378.51 50.8861 14.5453 50.8861 -1430.03 GPRESSURE: 3125 -1473.38 3.89022 12.6623 3.94146 -1387.23 51.0977 13.5949 53.3211 -1435.8 ENERGY: 3125 3202.6133 4108.5610 5657.3852 12.5292 -110784.1635 6571.5399 0.0000 0.0000 0.0000 -91231.5350 0.0000 -91231.5350 -91231.5350 0.0000 -1424.1068 -1432.1344 389376.0663 -1424.1068 -1432.1344 LINE MINIMIZER BRACKET: DX 3.99947e-05 8.27291e-05 DU -0.00693832 0.0223651 DUDX -282.004 19.2519 643.086 PRESSURE: 3126 -1463.75 4.03338 14.397 4.03338 -1378.24 50.7383 14.397 50.7383 -1429.83 GPRESSURE: 3126 -1473.51 3.92781 12.5648 3.98123 -1387.14 50.9709 13.4881 53.2222 -1435.77 ENERGY: 3126 3202.6463 4108.6853 5657.3827 12.5296 -110784.3886 6571.6064 0.0000 0.0000 0.0000 -91231.5383 0.0000 -91231.5383 -91231.5383 0.0000 -1423.9394 -1432.1409 389376.0663 -1423.9394 -1432.1409 LINE MINIMIZER BRACKET: DX 3.99947e-06 8.27291e-05 DU -0.00355904 0.0223651 DUDX -10.8816 19.2519 643.086 PRESSURE: 3127 -1463.75 4.03179 14.3885 4.03179 -1378.21 50.7219 14.3885 50.7219 -1429.82 GPRESSURE: 3127 -1473.53 3.93306 12.5615 3.98709 -1387.13 50.9566 13.4834 53.2105 -1435.78 ENERGY: 3127 3202.6501 4108.6978 5657.3824 12.5296 -110784.4160 6571.6131 0.0000 0.0000 0.0000 -91231.5430 0.0000 -91231.5430 -91231.5430 0.0000 -1423.9280 -1432.1464 389376.0663 -1423.9280 -1432.1464 LINE MINIMIZER BRACKET: DX 3.59952e-06 3.99947e-07 DU -0.00468101 0.00112197 DUDX -10.8816 16.2437 19.2519 PRESSURE: 3128 -1463.75 4.03185 14.3873 4.03185 -1378.21 50.7228 14.3873 50.7228 -1429.82 GPRESSURE: 3128 -1473.53 3.93237 12.5597 3.98639 -1387.13 50.9574 13.482 53.2112 -1435.77 ENERGY: 3128 3202.6497 4108.6966 5657.3825 12.5296 -110784.4114 6571.6124 0.0000 0.0000 0.0000 -91231.5407 0.0000 -91231.5407 -91231.5407 0.0000 -1423.9272 -1432.1439 389376.0663 -1423.9272 -1432.1439 LINE MINIMIZER BRACKET: DX 3.59952e-07 3.99947e-07 DU -0.00233796 0.00112197 DUDX 13.5456 16.2437 19.2519 PRESSURE: 3129 -1463.75 4.03179 14.3885 4.03179 -1378.21 50.7219 14.3885 50.7219 -1429.82 GPRESSURE: 3129 -1473.53 3.93307 12.5615 3.98709 -1387.13 50.9566 13.4834 53.2105 -1435.78 ENERGY: 3129 3202.6501 4108.6978 5657.3824 12.5296 -110784.4160 6571.6131 0.0000 0.0000 0.0000 -91231.5430 0.0000 -91231.5430 -91231.5430 0.0000 -1423.9280 -1432.1464 389376.0663 -1423.9280 -1432.1464 LINE MINIMIZER REDUCING GRADIENT FROM 5183.63 TO 5.18363 PRESSURE: 3130 -1460.31 0.904485 13.3061 0.904485 -1375.38 50.2334 13.3061 50.2334 -1426.32 GPRESSURE: 3130 -1469.67 0.974308 12.829 1.01881 -1386.01 51.3204 13.6671 53.0382 -1433.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3130 3201.4301 4108.0713 5657.3867 12.5397 -110785.2477 6572.0267 0.0000 0.0000 0.0000 -91233.7933 0.0000 -91233.7933 -91233.7933 0.0000 -1420.6698 -1429.8263 389376.0663 -1420.6698 -1429.8263 PRESSURE: 3131 -1457.87 -2.32013 12.2717 -2.32013 -1373.39 49.7024 12.2717 49.7024 -1423.62 GPRESSURE: 3131 -1465.78 -2.04798 13.1282 -2.0113 -1384.77 51.6512 13.8904 52.8323 -1431.72 ENERGY: 3131 3201.2786 4107.6754 5657.3994 12.5567 -110785.9411 6572.5161 0.0000 0.0000 0.0000 -91234.5149 0.0000 -91234.5149 -91234.5149 0.0000 -1418.2909 -1427.4233 389376.0663 -1418.2909 -1427.4233 PRESSURE: 3132 -1456.67 -8.81498 10.2432 -8.81498 -1372.73 48.5494 10.2432 48.5494 -1421.41 GPRESSURE: 3132 -1458.63 -8.02088 13.7339 -8.02985 -1382.77 52.2554 14.3707 52.3809 -1427.98 ENERGY: 3132 3204.1799 4107.5755 5657.4509 12.6115 -110787.6927 6573.7346 0.0000 0.0000 0.0000 -91232.1403 0.0000 -91232.1403 -91232.1403 0.0000 -1416.9357 -1423.1263 389376.0663 -1416.9357 -1423.1263 LINE MINIMIZER BRACKET: DX 0.000557777 0.00111555 DU -0.721681 2.37465 DUDX -2730.55 -273.921 4660.33 PRESSURE: 3133 -1457.58 -2.9318 12.0575 -2.9318 -1373.15 49.5823 12.0575 49.5823 -1423.24 GPRESSURE: 3133 -1465.08 -2.61547 13.1788 -2.58068 -1384.57 51.7042 13.9272 52.7784 -1431.35 ENERGY: 3133 3201.3765 4107.6239 5657.4030 12.5609 -110786.1332 6572.6233 0.0000 0.0000 0.0000 -91234.5456 0.0000 -91234.5456 -91234.5456 0.0000 -1417.9899 -1427.0026 389376.0663 -1417.9899 -1427.0026 LINE MINIMIZER BRACKET: DX 0.000111555 0.001004 DU -0.0306777 2.40533 DUDX -273.921 218.009 4660.33 PRESSURE: 3134 -1457.64 -2.79539 12.0934 -2.79539 -1373.19 49.615 12.0934 49.615 -1423.31 GPRESSURE: 3134 -1465.23 -2.4897 13.156 -2.45314 -1384.61 51.6987 13.907 52.7971 -1431.42 ENERGY: 3134 3201.3512 4107.6345 5657.4021 12.5600 -110786.0846 6572.5994 0.0000 0.0000 0.0000 -91234.5375 0.0000 -91234.5375 -91234.5375 0.0000 -1418.0469 -1427.0891 389376.0663 -1418.0469 -1427.0891 LINE MINIMIZER BRACKET: DX 2.4665e-05 0.001004 DU -0.00810419 2.40533 DUDX 109.144 218.009 4660.33 PRESSURE: 3135 -1457.58 -2.9318 12.0575 -2.9318 -1373.15 49.5823 12.0575 49.5823 -1423.24 GPRESSURE: 3135 -1465.08 -2.61547 13.1788 -2.58068 -1384.57 51.7042 13.9272 52.7784 -1431.35 ENERGY: 3135 3201.3765 4107.6239 5657.4030 12.5609 -110786.1332 6572.6233 0.0000 0.0000 0.0000 -91234.5456 0.0000 -91234.5456 -91234.5456 0.0000 -1417.9899 -1427.0026 389376.0663 -1417.9899 -1427.0026 LINE MINIMIZER REDUCING GRADIENT FROM 5129.92 TO 5.12992 PRESSURE: 3136 -1462.91 -0.699874 11.9823 -0.699874 -1377.27 48.8714 11.9823 48.8714 -1424.42 GPRESSURE: 3136 -1466.35 0.156284 12.4366 -0.267259 -1384.5 50.4132 13.5528 51.3947 -1430.66 ENERGY: 3136 3202.3008 4105.7577 5657.3991 12.5525 -110788.2803 6573.5687 0.0000 0.0000 0.0000 -91236.7014 0.0000 -91236.7014 -91236.7014 0.0000 -1421.5345 -1427.1708 389376.0663 -1421.5345 -1427.1708 PRESSURE: 3137 -1469.47 1.53031 11.9254 1.53031 -1382.44 48.1433 11.9254 48.1433 -1426.6 GPRESSURE: 3137 -1467.83 2.96339 11.7163 2.0776 -1384.51 49.1118 13.1992 50.0041 -1430.05 ENERGY: 3137 3204.1523 4104.1699 5657.4048 12.5528 -110790.4951 6574.5904 0.0000 0.0000 0.0000 -91237.6250 0.0000 -91237.6250 -91237.6250 0.0000 -1426.1689 -1427.4674 389376.0663 -1426.1689 -1427.4674 PRESSURE: 3138 -1485.82 5.79879 11.7598 5.79879 -1395.92 46.7906 11.7598 46.7906 -1433.97 GPRESSURE: 3138 -1471 8.49615 10.2205 6.67634 -1384.84 46.6246 12.4704 47.3441 -1429.06 ENERGY: 3138 3210.6432 4101.8307 5657.4447 12.5794 -110794.9977 6576.8758 0.0000 0.0000 0.0000 -91235.6239 0.0000 -91235.6239 -91235.6239 0.0000 -1438.5679 -1428.3025 389376.0663 -1438.5679 -1428.3025 LINE MINIMIZER BRACKET: DX 0.000542446 0.00108489 DU -0.923539 2.00101 DUDX -2782.77 -427.306 4316.25 PRESSURE: 3139 -1470.89 1.95849 11.9286 1.95849 -1383.57 48.0178 11.9286 48.0178 -1427.12 GPRESSURE: 3139 -1468.12 3.5106 11.5879 2.53252 -1384.51 48.8697 13.1422 49.7469 -1429.91 ENERGY: 3139 3204.6339 4103.8858 5657.4070 12.5539 -110790.9145 6574.8042 0.0000 0.0000 0.0000 -91237.6297 0.0000 -91237.6297 -91237.6297 0.0000 -1427.1948 -1427.5121 389376.0663 -1427.1948 -1427.5121 LINE MINIMIZER BRACKET: DX 0.000108489 0.000976403 DU -0.00473903 2.00575 DUDX -427.306 44.9258 4316.25 PRESSURE: 3140 -1470.51 1.83195 11.9301 1.83195 -1383.28 48.0506 11.9301 48.0506 -1426.99 GPRESSURE: 3140 -1468.03 3.35364 11.6219 2.39898 -1384.51 48.9314 13.1585 49.814 -1429.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3140 3204.5083 4103.9568 5657.4064 12.5535 -110790.8030 6574.7497 0.0000 0.0000 0.0000 -91237.6283 0.0000 -91237.6283 -91237.6283 0.0000 -1426.9257 -1427.4957 389376.0663 -1426.9257 -1427.4957 LINE MINIMIZER BRACKET: DX 2.7503e-05 0.000976403 DU -0.00141464 2.00575 DUDX -74.8134 44.9258 4316.25 PRESSURE: 3141 -1470.8 1.92829 11.9316 1.92829 -1383.5 48.0302 11.9316 48.0302 -1427.09 GPRESSURE: 3141 -1468.1 3.47445 11.5986 2.5003 -1384.51 48.889 13.1491 49.7668 -1429.92 ENERGY: 3141 3204.6044 4103.9023 5657.4069 12.5538 -110790.8880 6574.7915 0.0000 0.0000 0.0000 -91237.6291 0.0000 -91237.6291 -91237.6291 0.0000 -1427.1313 -1427.5079 389376.0663 -1427.1313 -1427.5079 LINE MINIMIZER BRACKET: DX 6.41124e-06 0.000976403 DU -0.000557031 2.00575 DUDX 17.0221 44.9258 4316.25 PRESSURE: 3142 -1470.89 1.95849 11.9286 1.95849 -1383.57 48.0178 11.9286 48.0178 -1427.12 GPRESSURE: 3142 -1468.12 3.51059 11.5879 2.53252 -1384.51 48.8697 13.1422 49.7469 -1429.91 ENERGY: 3142 3204.6339 4103.8858 5657.4070 12.5539 -110790.9145 6574.8042 0.0000 0.0000 0.0000 -91237.6297 0.0000 -91237.6297 -91237.6297 0.0000 -1427.1948 -1427.5121 389376.0663 -1427.1948 -1427.5121 LINE MINIMIZER REDUCING GRADIENT FROM 5532.05 TO 5.53205 PRESSURE: 3143 -1474.75 1.29666 13.3487 1.29666 -1392.45 47.9229 13.3487 47.9229 -1433.61 GPRESSURE: 3143 -1468.13 2.52292 13.0994 1.19235 -1388.86 47.486 14.4155 48.908 -1431.01 ENERGY: 3143 3206.1171 4101.4430 5657.4209 12.5469 -110793.0359 6575.7641 0.0000 0.0000 0.0000 -91239.7439 0.0000 -91239.7439 -91239.7439 0.0000 -1433.6018 -1429.3335 389376.0663 -1433.6018 -1429.3335 PRESSURE: 3144 -1479.79 0.617225 14.8128 0.617225 -1402.53 47.8605 14.8128 47.8605 -1441.13 GPRESSURE: 3144 -1468.26 1.55953 14.6636 -0.134916 -1393.39 46.1639 15.7523 48.1269 -1432.17 ENERGY: 3144 3208.9047 4099.3549 5657.4436 12.5444 -110795.1963 6576.8105 0.0000 0.0000 0.0000 -91240.1383 0.0000 -91240.1383 -91240.1383 0.0000 -1441.1521 -1431.2724 389376.0663 -1441.1521 -1431.2724 PRESSURE: 3145 -1493.43 -0.792512 17.6255 -0.792512 -1425.98 47.6187 17.6255 47.6187 -1459.54 GPRESSURE: 3145 -1468.89 -0.277009 17.7024 -2.71348 -1402.65 43.4625 18.362 46.5053 -1434.85 ENERGY: 3145 3218.4123 4096.2391 5657.5154 12.5525 -110799.6097 6579.1766 0.0000 0.0000 0.0000 -91235.7138 0.0000 -91235.7138 -91235.7138 0.0000 -1459.6490 -1435.4653 389376.0663 -1459.6490 -1435.4653 LINE MINIMIZER BRACKET: DX 0.000527358 0.00105472 DU -0.394412 4.42451 DUDX -2255.26 1033.86 7661.27 PRESSURE: 3146 -1478.2 0.831141 14.3784 0.831141 -1399.5 47.8803 14.3784 47.8803 -1438.82 GPRESSURE: 3146 -1468.2 1.85076 14.1993 0.26261 -1392.08 46.5469 15.3571 48.3498 -1431.81 ENERGY: 3146 3207.9614 4099.9242 5657.4361 12.5446 -110794.5618 6576.4978 0.0000 0.0000 0.0000 -91240.1977 0.0000 -91240.1977 -91240.1977 0.0000 -1438.8403 -1430.6954 389376.0663 -1438.8403 -1430.6954 LINE MINIMIZER BRACKET: DX 0.000374359 0.000152998 DU -0.453813 0.0594008 DUDX -2255.26 78.0788 1033.86 PRESSURE: 3147 -1477.83 0.877738 14.2598 0.877738 -1398.76 47.8985 14.2598 47.8985 -1438.27 GPRESSURE: 3147 -1468.2 1.91709 14.0725 0.356084 -1391.74 46.6531 15.2457 48.4191 -1431.72 ENERGY: 3147 3207.7474 4100.0680 5657.4344 12.5448 -110794.4059 6576.4224 0.0000 0.0000 0.0000 -91240.1889 0.0000 -91240.1889 -91240.1889 0.0000 -1438.2882 -1430.5543 389376.0663 -1438.2882 -1430.5543 LINE MINIMIZER BRACKET: DX 3.74359e-05 0.000152998 DU -0.00875404 0.0594008 DUDX -155.682 78.0788 1033.86 PRESSURE: 3148 -1478.15 0.842338 14.3676 0.842338 -1399.4 47.885 14.3676 47.885 -1438.75 GPRESSURE: 3148 -1468.2 1.86419 14.1876 0.279818 -1392.02 46.5626 15.3477 48.3612 -1431.79 ENERGY: 3148 3207.9342 4099.9421 5657.4359 12.5446 -110794.5365 6576.4883 0.0000 0.0000 0.0000 -91240.1913 0.0000 -91240.1913 -91240.1913 0.0000 -1438.7652 -1430.6721 389376.0663 -1438.7652 -1430.6721 LINE MINIMIZER BRACKET: DX 4.68543e-06 0.000152998 DU -0.00642248 0.0594008 DUDX 48.8035 78.0788 1033.86 PRESSURE: 3149 -1478.2 0.831141 14.3784 0.831141 -1399.5 47.8803 14.3784 47.8803 -1438.82 GPRESSURE: 3149 -1468.2 1.85075 14.1993 0.262608 -1392.08 46.5469 15.3571 48.3498 -1431.81 ENERGY: 3149 3207.9614 4099.9242 5657.4361 12.5446 -110794.5618 6576.4978 0.0000 0.0000 0.0000 -91240.1977 0.0000 -91240.1977 -91240.1977 0.0000 -1438.8403 -1430.6954 389376.0663 -1438.8403 -1430.6954 LINE MINIMIZER REDUCING GRADIENT FROM 4528.55 TO 4.52855 PRESSURE: 3150 -1478.71 1.35162 12.6333 1.35162 -1398.41 49.445 12.6333 49.445 -1439.81 GPRESSURE: 3150 -1467.1 3.04616 13.4385 1.6665 -1388.97 48.727 13.9005 50.75 -1430.23 TIMING: 3150 CPU: 516.773, 0.161513/step Wall: 516.773, 0.161513/step, 0.038135 hours remaining, 2581.484375 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: 3150 3207.9345 4098.0236 5657.4674 12.5446 -110795.1544 6576.9208 0.0000 0.0000 0.0000 -91242.2635 0.0000 -91242.2635 -91242.2635 0.0000 -1438.9761 -1428.7699 389376.0663 -1438.9761 -1428.7699 PRESSURE: 3151 -1480.18 1.87816 10.8918 1.87816 -1398.22 51.0174 10.8918 51.0174 -1441.67 GPRESSURE: 3151 -1466.1 4.28381 12.6876 3.11214 -1385.92 50.9194 12.4678 53.1628 -1428.71 ENERGY: 3151 3208.8329 4096.3955 5657.5061 12.5492 -110795.7607 6577.4128 0.0000 0.0000 0.0000 -91243.0643 0.0000 -91243.0643 -91243.0643 0.0000 -1440.0246 -1426.9121 389376.0663 -1440.0246 -1426.9121 PRESSURE: 3152 -1485.86 2.70001 7.38809 2.70001 -1400.77 53.9751 7.38809 53.9751 -1448 GPRESSURE: 3152 -1464.21 6.65429 11.162 5.88861 -1380.18 55.1484 9.59783 57.8197 -1425.84 ENERGY: 3152 3213.4103 4093.9575 5657.6054 12.5727 -110797.0389 6578.6138 0.0000 0.0000 0.0000 -91240.8791 0.0000 -91240.8791 -91240.8791 0.0000 -1444.8773 -1423.4136 389376.0663 -1444.8773 -1423.4136 LINE MINIMIZER BRACKET: DX 0.000575972 0.00115194 DU -0.800781 2.18515 DUDX -2352.83 -171.411 4216.18 PRESSURE: 3153 -1480.56 1.97538 10.5307 1.97538 -1398.28 51.3204 10.5307 51.3204 -1442.16 GPRESSURE: 3153 -1465.88 4.52696 12.525 3.39857 -1385.31 51.3464 12.1691 53.6329 -1428.42 ENERGY: 3153 3209.1236 4096.1026 5657.5147 12.5507 -110795.8727 6577.5197 0.0000 0.0000 0.0000 -91243.0614 0.0000 -91243.0614 -91243.0614 0.0000 -1440.3328 -1426.5374 389376.0663 -1440.3328 -1426.5374 LINE MINIMIZER BRACKET: DX 0.000575972 0.000115194 DU -0.800781 0.00289604 DUDX -2352.83 -171.411 265.579 PRESSURE: 3154 -1480.33 1.91847 10.7279 1.91847 -1398.24 51.1486 10.7279 51.1486 -1441.86 GPRESSURE: 3154 -1465.99 4.38689 12.611 3.23467 -1385.65 51.1041 12.3317 53.3668 -1428.57 ENERGY: 3154 3208.9551 4096.2664 5657.5098 12.5498 -110795.7987 6577.4590 0.0000 0.0000 0.0000 -91243.0585 0.0000 -91243.0585 -91243.0585 0.0000 -1440.1439 -1426.7379 389376.0663 -1440.1439 -1426.7379 LINE MINIMIZER BRACKET: DX 0.000575972 5.023e-05 DU -0.800781 0.0057705 DUDX -2352.83 -171.411 19.1823 PRESSURE: 3155 -1480.22 1.88532 10.8477 1.88532 -1398.23 51.0609 10.8477 51.0609 -1441.73 GPRESSURE: 3155 -1466.06 4.31041 12.6694 3.14344 -1385.85 50.9785 12.4318 53.2287 -1428.67 ENERGY: 3155 3208.8687 4096.3567 5657.5072 12.5494 -110795.7720 6577.4266 0.0000 0.0000 0.0000 -91243.0635 0.0000 -91243.0635 -91243.0635 0.0000 -1440.0595 -1426.8602 389376.0663 -1440.0595 -1426.8602 LINE MINIMIZER BRACKET: DX 0.000575972 1.50371e-05 DU -0.800781 0.000797643 DUDX -2352.83 -171.411 -114.375 PRESSURE: 3156 -1480.18 1.87816 10.8918 1.87816 -1398.22 51.0174 10.8918 51.0174 -1441.67 GPRESSURE: 3156 -1466.1 4.2838 12.6876 3.11214 -1385.92 50.9194 12.4678 53.1628 -1428.71 ENERGY: 3156 3208.8329 4096.3955 5657.5061 12.5492 -110795.7607 6577.4128 0.0000 0.0000 0.0000 -91243.0643 0.0000 -91243.0643 -91243.0643 0.0000 -1440.0246 -1426.9121 389376.0663 -1440.0246 -1426.9121 LINE MINIMIZER REDUCING GRADIENT FROM 4861.47 TO 4.86147 PRESSURE: 3157 -1481.39 4.09339 9.41696 4.09339 -1395.88 48.8274 9.41696 48.8274 -1440.13 GPRESSURE: 3157 -1468.1 5.69517 10.5877 4.96945 -1384.94 49.0811 10.5768 51.3977 -1428.69 ENERGY: 3157 3208.0937 4095.5189 5657.5260 12.5343 -110797.0723 6578.1349 0.0000 0.0000 0.0000 -91245.2645 0.0000 -91245.2645 -91245.2645 0.0000 -1439.1344 -1427.2439 389376.0663 -1439.1344 -1427.2439 PRESSURE: 3158 -1483.58 6.23602 7.96269 6.23602 -1394.53 46.6127 7.96269 46.6127 -1439.46 GPRESSURE: 3158 -1470.18 7.07528 8.51217 6.78748 -1384.07 47.2185 8.71468 49.6128 -1428.7 ENERGY: 3158 3208.2822 4094.8430 5657.5549 12.5309 -110798.4193 6578.9298 0.0000 0.0000 0.0000 -91246.2785 0.0000 -91246.2785 -91246.2785 0.0000 -1439.1884 -1427.6497 389376.0663 -1439.1884 -1427.6497 PRESSURE: 3159 -1490.76 10.3479 5.0969 10.3479 -1394.37 42.3677 5.0969 42.3677 -1440.58 GPRESSURE: 3159 -1474.44 9.76883 4.43587 10.3388 -1382.29 43.6701 5.06448 46.2188 -1428.7 ENERGY: 3159 3211.4434 4094.0940 5657.6400 12.5587 -110800.9995 6580.7477 0.0000 0.0000 0.0000 -91244.5157 0.0000 -91244.5157 -91244.5157 0.0000 -1441.9034 -1428.4749 389376.0663 -1441.9034 -1428.4749 LINE MINIMIZER BRACKET: DX 0.000562434 0.00112487 DU -1.01404 1.76283 DUDX -2739.02 -612.348 3661.69 PRESSURE: 3160 -1484.29 6.84312 7.55058 6.84312 -1394.26 46.0386 7.55058 46.0386 -1439.39 GPRESSURE: 3160 -1470.69 7.47483 7.92905 7.30814 -1383.79 46.7404 8.18911 49.1601 -1428.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160 3208.5020 4094.6892 5657.5647 12.5320 -110798.7439 6579.1665 0.0000 0.0000 0.0000 -91246.2894 0.0000 -91246.2894 -91246.2894 0.0000 -1439.3135 -1427.7191 389376.0663 -1439.3135 -1427.7191 LINE MINIMIZER BRACKET: DX 0.000158021 0.000966846 DU -0.0108964 1.77372 DUDX -612.348 -13.9502 3661.69 PRESSURE: 3161 -1484.81 7.19512 7.32021 7.19512 -1394.1 45.6663 7.32021 45.6663 -1439.39 GPRESSURE: 3161 -1471.06 7.6999 7.59434 7.60828 -1383.59 46.4284 7.89016 48.8618 -1428.68 ENERGY: 3161 3208.6727 4094.6030 5657.5710 12.5331 -110798.9535 6579.3143 0.0000 0.0000 0.0000 -91246.2594 0.0000 -91246.2594 -91246.2594 0.0000 -1439.4362 -1427.7731 389376.0663 -1439.4362 -1427.7731 LINE MINIMIZER BRACKET: DX 0.000158021 9.66846e-05 DU -0.0108964 0.0300228 DUDX -612.348 -13.9502 352.39 PRESSURE: 3162 -1484.33 6.87577 7.52709 6.87577 -1394.24 46.0027 7.52709 46.0027 -1439.38 GPRESSURE: 3162 -1470.72 7.49486 7.89553 7.33522 -1383.76 46.7104 8.15916 49.1312 -1428.67 ENERGY: 3162 3208.5178 4094.6804 5657.5653 12.5321 -110798.7562 6579.1812 0.0000 0.0000 0.0000 -91246.2794 0.0000 -91246.2794 -91246.2794 0.0000 -1439.3159 -1427.7154 389376.0663 -1439.3159 -1427.7154 LINE MINIMIZER BRACKET: DX 0.000158021 9.66846e-06 DU -0.0108964 0.0100337 DUDX -612.348 -13.9502 22.6818 PRESSURE: 3163 -1484.29 6.8467 7.54713 6.8467 -1394.26 46.0352 7.54713 46.0352 -1439.39 GPRESSURE: 3163 -1470.69 7.47692 7.9246 7.31116 -1383.78 46.7374 8.1848 49.1577 -1428.68 ENERGY: 3163 3208.5036 4094.6884 5657.5647 12.5320 -110798.7444 6579.1680 0.0000 0.0000 0.0000 -91246.2877 0.0000 -91246.2877 -91246.2877 0.0000 -1439.3130 -1427.7180 389376.0663 -1439.3130 -1427.7180 LINE MINIMIZER BRACKET: DX 0.000158021 9.66846e-07 DU -0.0108964 0.00168049 DUDX -612.348 -13.9502 -10.2785 PRESSURE: 3164 -1484.29 6.84312 7.55058 6.84312 -1394.26 46.0386 7.55058 46.0386 -1439.39 GPRESSURE: 3164 -1470.69 7.47483 7.92905 7.30814 -1383.79 46.7404 8.18911 49.1601 -1428.68 ENERGY: 3164 3208.5020 4094.6892 5657.5647 12.5320 -110798.7439 6579.1665 0.0000 0.0000 0.0000 -91246.2894 0.0000 -91246.2894 -91246.2894 0.0000 -1439.3135 -1427.7191 389376.0663 -1439.3135 -1427.7191 LINE MINIMIZER REDUCING GRADIENT FROM 5875.99 TO 5.87599 PRESSURE: 3165 -1477.82 5.14966 9.68454 5.14966 -1394.54 46.5549 9.68454 46.5549 -1436.89 GPRESSURE: 3165 -1465.23 5.3685 8.97526 4.96007 -1384.24 46.3573 9.90553 48.8021 -1427.44 ENERGY: 3165 3208.1769 4094.9051 5657.6210 12.5275 -110801.6010 6579.8905 0.0000 0.0000 0.0000 -91248.4799 0.0000 -91248.4799 -91248.4799 0.0000 -1436.4163 -1425.6367 389376.0663 -1436.4163 -1425.6367 PRESSURE: 3166 -1472.6 3.34758 11.8255 3.34758 -1395.98 47.0922 11.8255 47.0922 -1435.43 GPRESSURE: 3166 -1459.92 3.19138 10.0437 2.54281 -1384.77 45.9945 11.6334 48.4646 -1426.22 ENERGY: 3166 3208.9981 4095.3546 5657.6870 12.5327 -110804.4783 6580.7055 0.0000 0.0000 0.0000 -91249.2004 0.0000 -91249.2004 -91249.2004 0.0000 -1434.6728 -1423.6352 389376.0663 -1434.6728 -1423.6352 PRESSURE: 3167 -1465.96 -0.173305 16.072 -0.173305 -1402.44 48.1986 16.072 48.1986 -1436.05 GPRESSURE: 3167 -1449.79 -0.967571 12.1436 -2.11818 -1386.16 45.291 15.0676 47.812 -1424.16 ENERGY: 3167 3214.0916 4096.9539 5657.8481 12.5720 -110810.4740 6582.6224 0.0000 0.0000 0.0000 -91246.3860 0.0000 -91246.3860 -91246.3860 0.0000 -1434.8165 -1420.0372 389376.0663 -1434.8165 -1420.0372 LINE MINIMIZER BRACKET: DX 0.000499458 0.000998917 DU -0.720503 2.81437 DUDX -2966.51 -47.0378 5838.61 PRESSURE: 3168 -1471.73 2.99128 12.2396 2.99128 -1396.4 47.2079 12.2396 47.2079 -1435.29 GPRESSURE: 3168 -1458.9 2.7665 10.2441 2.06675 -1384.88 45.9285 11.9651 48.4072 -1425.99 ENERGY: 3168 3209.3001 4095.4725 5657.7014 12.5349 -110805.0697 6580.8797 0.0000 0.0000 0.0000 -91249.1811 0.0000 -91249.1811 -91249.1811 0.0000 -1434.4757 -1423.2575 389376.0663 -1434.4757 -1423.2575 LINE MINIMIZER BRACKET: DX 0.000499458 9.98917e-05 DU -0.720503 0.0192626 DUDX -2966.51 -47.0378 538.367 PRESSURE: 3169 -1472.5 3.31819 11.8724 3.31819 -1396.02 47.1062 11.8724 47.1062 -1435.41 GPRESSURE: 3169 -1459.8 3.15537 10.0693 2.50056 -1384.77 45.9895 11.6724 48.4608 -1426.19 ENERGY: 3169 3209.0262 4095.3660 5657.6884 12.5329 -110804.5302 6580.7228 0.0000 0.0000 0.0000 -91249.1939 0.0000 -91249.1939 -91249.1939 0.0000 -1434.6438 -1423.5896 389376.0663 -1434.6438 -1423.5896 LINE MINIMIZER BRACKET: DX 0.000499458 9.98917e-06 DU -0.720503 0.00648281 DUDX -2966.51 -47.0378 11.432 PRESSURE: 3170 -1472.59 3.34555 11.8323 3.34555 -1395.99 47.0956 11.8323 47.0956 -1435.43 GPRESSURE: 3170 -1459.9 3.1885 10.0485 2.53957 -1384.77 45.996 11.6393 48.4661 -1426.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170 3209.0009 4095.3557 5657.6872 12.5327 -110804.4820 6580.7072 0.0000 0.0000 0.0000 -91249.1983 0.0000 -91249.1983 -91249.1983 0.0000 -1434.6684 -1423.6292 389376.0663 -1434.6684 -1423.6292 LINE MINIMIZER BRACKET: DX 0.000499458 9.98917e-07 DU -0.720503 0.00210201 DUDX -2966.51 -47.0378 -41.1796 PRESSURE: 3171 -1472.6 3.34758 11.8255 3.34758 -1395.98 47.0922 11.8255 47.0922 -1435.43 GPRESSURE: 3171 -1459.92 3.19137 10.0437 2.54282 -1384.77 45.9945 11.6334 48.4646 -1426.22 ENERGY: 3171 3208.9981 4095.3546 5657.6870 12.5327 -110804.4783 6580.7055 0.0000 0.0000 0.0000 -91249.2004 0.0000 -91249.2004 -91249.2004 0.0000 -1434.6728 -1423.6352 389376.0663 -1434.6728 -1423.6352 LINE MINIMIZER REDUCING GRADIENT FROM 6007.67 TO 6.00767 PRESSURE: 3172 -1472.05 5.24852 10.0385 5.24852 -1393.79 48.327 10.0385 48.327 -1434.16 GPRESSURE: 3172 -1461.62 6.12229 8.40476 4.6955 -1382.6 46.4068 10.4029 48.8232 -1424.82 ENERGY: 3172 3208.5274 4097.2762 5657.7449 12.5627 -110808.8277 6581.2925 0.0000 0.0000 0.0000 -91251.4240 0.0000 -91251.4240 -91251.4240 0.0000 -1433.3336 -1423.0144 389376.0663 -1433.3336 -1423.0144 PRESSURE: 3173 -1472.81 7.12378 8.18083 7.12378 -1392.72 49.6147 8.18083 49.6147 -1434.08 GPRESSURE: 3173 -1463.5 9.0737 6.68956 6.86531 -1380.41 46.8719 9.08648 49.2328 -1423.56 ENERGY: 3173 3209.2106 4099.4831 5657.8113 12.5962 -110813.2236 6581.9782 0.0000 0.0000 0.0000 -91252.1441 0.0000 -91252.1441 -91252.1441 0.0000 -1433.2055 -1422.4889 389376.0663 -1433.2055 -1422.4889 PRESSURE: 3174 -1477.97 10.78 4.58314 10.78 -1394.44 52.1018 4.58314 52.1018 -1437.24 GPRESSURE: 3174 -1467.5 15.0337 3.37773 11.2389 -1376.49 47.7098 6.56878 49.9542 -1421.09 ENERGY: 3174 3214.0541 4104.7536 5657.9694 12.6740 -110822.1333 6583.6603 0.0000 0.0000 0.0000 -91249.0219 0.0000 -91249.0219 -91249.0219 0.0000 -1436.5532 -1421.6923 389376.0663 -1436.5532 -1421.6923 LINE MINIMIZER BRACKET: DX 0.000493376 0.000986751 DU -0.720056 3.12213 DUDX -2941.36 137.941 6350.65 PRESSURE: 3175 -1472.7 6.92858 8.3778 6.92858 -1392.79 49.4798 8.3778 49.4798 -1434.07 GPRESSURE: 3175 -1463.33 8.77041 6.87178 6.63768 -1380.64 46.8187 9.2292 49.1858 -1423.71 ENERGY: 3175 3209.0903 4099.2496 5657.8043 12.5927 -110812.8045 6581.9051 0.0000 0.0000 0.0000 -91252.1626 0.0000 -91252.1626 -91252.1626 0.0000 -1433.1863 -1422.5592 389376.0663 -1433.1863 -1422.5592 LINE MINIMIZER BRACKET: DX 0.000444038 4.93376e-05 DU -0.738553 0.0184967 DUDX -2941.36 -170.813 137.941 PRESSURE: 3176 -1472.74 6.95934 8.34346 6.95934 -1392.79 49.5054 8.34346 49.5054 -1434.07 GPRESSURE: 3176 -1463.38 8.81775 6.83964 6.67322 -1380.62 46.8317 9.20334 49.1973 -1423.69 ENERGY: 3176 3209.1084 4099.2859 5657.8054 12.5933 -110812.8826 6581.9165 0.0000 0.0000 0.0000 -91252.1732 0.0000 -91252.1732 -91252.1732 0.0000 -1433.2010 -1422.5611 389376.0663 -1433.2010 -1422.5611 LINE MINIMIZER BRACKET: DX 7.72153e-06 4.1616e-05 DU -0.0106658 0.0291624 DUDX -170.813 -122.541 137.941 PRESSURE: 3177 -1472.74 6.9735 8.32467 6.9735 -1392.79 49.517 8.32467 49.517 -1434.07 GPRESSURE: 3177 -1463.39 8.8409 6.82241 6.69028 -1380.6 46.8362 9.18907 49.202 -1423.67 ENERGY: 3177 3209.1182 4099.3056 5657.8059 12.5936 -110812.9159 6581.9226 0.0000 0.0000 0.0000 -91252.1700 0.0000 -91252.1700 -91252.1700 0.0000 -1433.2002 -1422.5531 389376.0663 -1433.2002 -1422.5531 LINE MINIMIZER BRACKET: DX 7.72153e-06 4.1616e-06 DU -0.0106658 0.00329422 DUDX -170.813 -122.541 -96.5179 PRESSURE: 3178 -1472.74 6.95934 8.34346 6.95934 -1392.79 49.5054 8.34346 49.5054 -1434.07 GPRESSURE: 3178 -1463.38 8.81774 6.83964 6.67323 -1380.62 46.8317 9.20334 49.1973 -1423.69 ENERGY: 3178 3209.1084 4099.2859 5657.8054 12.5933 -110812.8826 6581.9165 0.0000 0.0000 0.0000 -91252.1732 0.0000 -91252.1732 -91252.1732 0.0000 -1433.2010 -1422.5611 389376.0663 -1433.2010 -1422.5611 LINE MINIMIZER REDUCING GRADIENT FROM 4482.13 TO 4.48213 PRESSURE: 3179 -1465.77 7.48567 6.51386 7.48567 -1386.66 49.7306 6.51386 49.7306 -1429.53 GPRESSURE: 3179 -1462.2 9.03367 6.68123 6.98547 -1380.87 47.1372 8.51452 49.6346 -1422 ENERGY: 3179 3207.2445 4101.0367 5657.8280 12.6085 -110814.8363 6582.0733 0.0000 0.0000 0.0000 -91254.0452 0.0000 -91254.0452 -91254.0452 0.0000 -1427.3184 -1421.6912 389376.0663 -1427.3184 -1421.6912 PRESSURE: 3180 -1459.87 7.93609 4.6875 7.93609 -1381.59 49.9782 4.6875 49.9782 -1425.97 GPRESSURE: 3180 -1461.22 9.20571 6.53462 7.24371 -1381.32 47.4725 7.82928 50.0972 -1420.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180 3206.3201 4103.0251 5657.8584 12.6341 -110816.9466 6582.2990 0.0000 0.0000 0.0000 -91254.8099 0.0000 -91254.8099 -91254.8099 0.0000 -1422.4763 -1421.0164 389376.0663 -1422.4763 -1421.0164 PRESSURE: 3181 -1450.79 8.76651 0.898111 8.76651 -1374.24 50.45 0.898111 50.45 -1421.28 GPRESSURE: 3181 -1459.41 9.56874 6.12587 7.7492 -1382.4 48.1019 6.34009 50.9874 -1417.54 ENERGY: 3181 3207.2873 4107.7151 5657.9431 12.7161 -110821.1608 6582.9639 0.0000 0.0000 0.0000 -91252.5353 0.0000 -91252.5353 -91252.5353 0.0000 -1415.4359 -1419.7845 389376.0663 -1415.4359 -1419.7845 LINE MINIMIZER BRACKET: DX 0.000569139 0.00113828 DU -0.764668 2.27458 DUDX -2305.28 -127.182 4241.17 PRESSURE: 3182 -1458.79 8.03135 4.29431 8.03135 -1380.7 50.0189 4.29431 50.0189 -1425.39 GPRESSURE: 3182 -1461.02 9.24887 6.47889 7.30088 -1381.43 47.5272 7.66588 50.1814 -1420.24 ENERGY: 3182 3206.2478 4103.4513 5657.8655 12.6405 -110817.3800 6582.3525 0.0000 0.0000 0.0000 -91254.8225 0.0000 -91254.8225 -91254.8225 0.0000 -1421.6254 -1420.8969 389376.0663 -1421.6254 -1420.8969 LINE MINIMIZER BRACKET: DX 0.000113828 0.00102445 DU -0.0126218 2.2872 DUDX -127.182 308.763 4241.17 PRESSURE: 3183 -1459.19 8.00437 4.44164 8.00437 -1381.03 49.9961 4.44164 49.9961 -1425.59 GPRESSURE: 3183 -1461.1 9.24062 6.50193 7.28802 -1381.4 47.4996 7.7278 50.1439 -1420.33 ENERGY: 3183 3206.2700 4103.2934 5657.8628 12.6381 -110817.2239 6582.3325 0.0000 0.0000 0.0000 -91254.8271 0.0000 -91254.8271 -91254.8271 0.0000 -1421.9377 -1420.9440 389376.0663 -1421.9377 -1420.9440 LINE MINIMIZER BRACKET: DX 7.19524e-05 4.18753e-05 DU -0.0172319 0.00461014 DUDX -127.182 148.4 308.763 PRESSURE: 3184 -1459.32 7.99389 4.49348 7.99389 -1381.14 49.9896 4.49348 49.9896 -1425.66 GPRESSURE: 3184 -1461.12 9.23651 6.51344 7.28224 -1381.39 47.4912 7.75209 50.1321 -1420.36 ENERGY: 3184 3206.2784 4103.2418 5657.8620 12.6373 -110817.1713 6582.3260 0.0000 0.0000 0.0000 -91254.8258 0.0000 -91254.8258 -91254.8258 0.0000 -1422.0400 -1420.9583 389376.0663 -1422.0400 -1420.9583 LINE MINIMIZER BRACKET: DX 1.37638e-05 4.18753e-05 DU -0.00131519 0.00461014 DUDX 95.6712 148.4 308.763 PRESSURE: 3185 -1459.19 8.00437 4.44164 8.00437 -1381.03 49.9961 4.44164 49.9961 -1425.59 GPRESSURE: 3185 -1461.1 9.24063 6.50194 7.28802 -1381.4 47.4996 7.72781 50.1439 -1420.33 ENERGY: 3185 3206.2700 4103.2934 5657.8628 12.6381 -110817.2239 6582.3325 0.0000 0.0000 0.0000 -91254.8271 0.0000 -91254.8271 -91254.8271 0.0000 -1421.9377 -1420.9440 389376.0663 -1421.9377 -1420.9440 LINE MINIMIZER REDUCING GRADIENT FROM 4803.33 TO 4.80333 PRESSURE: 3186 -1454.55 7.35958 3.28726 7.35958 -1376.64 50.38 3.28726 50.38 -1418.44 GPRESSURE: 3186 -1459.48 7.74837 5.7586 6.14078 -1382.26 47.7048 6.72668 50.5897 -1418.92 ENERGY: 3186 3204.4719 4104.7098 5657.8932 12.6292 -110819.0235 6582.4736 0.0000 0.0000 0.0000 -91256.8459 0.0000 -91256.8459 -91256.8459 0.0000 -1416.5438 -1420.2209 389376.0663 -1416.5438 -1420.2209 PRESSURE: 3187 -1450.88 6.65882 2.14513 6.65882 -1373.25 50.6697 2.14513 50.6697 -1412.27 GPRESSURE: 3187 -1457.91 6.21879 5.03016 4.9565 -1383.18 47.8089 5.73237 50.9399 -1417.6 ENERGY: 3187 3203.4633 4106.3536 5657.9334 12.6355 -110820.8483 6582.6854 0.0000 0.0000 0.0000 -91257.7772 0.0000 -91257.7772 -91257.7772 0.0000 -1412.1345 -1419.5638 389376.0663 -1412.1345 -1419.5638 PRESSURE: 3188 -1446.6 5.16386 -0.104166 5.16386 -1369.5 51.3313 -0.104166 51.3313 -1402.84 GPRESSURE: 3188 -1455 3.14506 3.60208 2.55269 -1385.25 48.0894 3.76052 51.7019 -1415.21 ENERGY: 3188 3203.8172 4110.3239 5658.0436 12.6940 -110824.6202 6583.3287 0.0000 0.0000 0.0000 -91256.4129 0.0000 -91256.4129 -91256.4129 0.0000 -1406.3119 -1418.4883 389376.0663 -1406.3119 -1418.4883 LINE MINIMIZER BRACKET: DX 0.000528088 0.00105618 DU -0.931231 1.36427 DUDX -2753.02 -698.777 3431.21 PRESSURE: 3189 -1449.84 6.39476 1.74618 6.39476 -1372.32 50.7819 1.74618 50.7819 -1410.23 GPRESSURE: 3189 -1457.38 5.67034 4.77505 4.52892 -1383.54 47.8547 5.38499 51.0697 -1417.06 ENERGY: 3189 3203.2964 4106.9846 5657.9498 12.6414 -110821.4722 6582.7769 0.0000 0.0000 0.0000 -91257.8231 0.0000 -91257.8231 -91257.8231 0.0000 -1410.7973 -1419.3260 389376.0663 -1410.7973 -1419.3260 LINE MINIMIZER BRACKET: DX 0.00018539 0.000870787 DU -0.0459613 1.41023 DUDX -698.777 23.7755 3431.21 PRESSURE: 3190 -1449.95 6.41344 1.78884 6.41344 -1372.4 50.779 1.78884 50.779 -1410.42 GPRESSURE: 3190 -1457.44 5.71763 4.8039 4.56412 -1383.5 47.8582 5.42275 51.0655 -1417.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3190 3203.3087 4106.9202 5657.9481 12.6407 -110821.4051 6582.7673 0.0000 0.0000 0.0000 -91257.8200 0.0000 -91257.8200 -91257.8200 0.0000 -1410.9211 -1419.3451 389376.0663 -1410.9211 -1419.3451 LINE MINIMIZER BRACKET: DX 1.8539e-05 0.000870787 DU -0.00308128 1.41023 DUDX -48.5254 23.7755 3431.21 PRESSURE: 3191 -1449.85 6.39909 1.7511 6.39909 -1372.33 50.7783 1.7511 50.7783 -1410.25 GPRESSURE: 3191 -1457.38 5.67765 4.77851 4.53479 -1383.54 47.8515 5.38972 51.0659 -1417.06 ENERGY: 3191 3203.2976 4106.9781 5657.9497 12.6413 -110821.4647 6582.7759 0.0000 0.0000 0.0000 -91257.8221 0.0000 -91257.8221 -91257.8221 0.0000 -1410.8089 -1419.3270 389376.0663 -1410.8089 -1419.3270 LINE MINIMIZER BRACKET: DX 1.8539e-06 0.000870787 DU -0.00104853 1.41023 DUDX 16.5717 23.7755 3431.21 PRESSURE: 3192 -1449.84 6.39476 1.74618 6.39476 -1372.32 50.7819 1.74618 50.7819 -1410.23 GPRESSURE: 3192 -1457.38 5.67034 4.77505 4.52892 -1383.54 47.8547 5.38499 51.0697 -1417.06 ENERGY: 3192 3203.2964 4106.9846 5657.9498 12.6414 -110821.4722 6582.7769 0.0000 0.0000 0.0000 -91257.8231 0.0000 -91257.8231 -91257.8231 0.0000 -1410.7973 -1419.3260 389376.0663 -1410.7973 -1419.3260 LINE MINIMIZER REDUCING GRADIENT FROM 5409.12 TO 5.40912 PRESSURE: 3193 -1452.31 7.21959 1.88441 7.21959 -1373.56 50.9142 1.88441 50.9142 -1411.7 GPRESSURE: 3193 -1458.76 6.06075 3.28901 4.75909 -1384.03 47.0947 4.58298 49.9328 -1419.14 ENERGY: 3193 3203.1113 4108.1169 5658.0130 12.6387 -110824.6205 6582.9461 0.0000 0.0000 0.0000 -91259.7945 0.0000 -91259.7945 -91259.7945 0.0000 -1412.5207 -1420.6454 389376.0663 -1412.5207 -1420.6454 PRESSURE: 3194 -1455.96 7.99782 2.05039 7.99782 -1376.04 51.0849 2.05039 51.0849 -1414.41 GPRESSURE: 3194 -1460.31 6.42259 1.82492 4.95554 -1384.72 46.3683 3.8014 48.8264 -1421.49 ENERGY: 3194 3204.1052 4109.5307 5658.0853 12.6419 -110827.9066 6583.1922 0.0000 0.0000 0.0000 -91260.3513 0.0000 -91260.3513 -91260.3513 0.0000 -1415.4707 -1422.1745 389376.0663 -1415.4707 -1422.1745 PRESSURE: 3195 -1466.75 9.54479 2.50909 9.54479 -1384.31 51.4953 2.50909 51.4953 -1422.74 GPRESSURE: 3195 -1463.79 7.20129 -1.00318 5.39193 -1386.24 44.9488 2.338 46.6471 -1426.16 ENERGY: 3195 3209.6453 4113.2022 5658.2577 12.6658 -110834.4411 6583.9223 0.0000 0.0000 0.0000 -91256.7476 0.0000 -91256.7476 -91256.7476 0.0000 -1424.5973 -1425.3964 389376.0663 -1424.5973 -1425.3964 LINE MINIMIZER BRACKET: DX 0.000502347 0.00100469 DU -0.556802 3.60366 DUDX -2384.41 649.24 6754.5 PRESSURE: 3196 -1455.21 7.84454 2.02114 7.84454 -1375.46 51.065 2.02114 51.065 -1413.86 GPRESSURE: 3196 -1460.02 6.34484 2.0981 4.90871 -1384.55 46.5166 3.94927 49.0447 -1421.08 ENERGY: 3196 3203.8327 4109.2484 5658.0712 12.6409 -110827.2993 6583.1409 0.0000 0.0000 0.0000 -91260.3652 0.0000 -91260.3652 -91260.3652 0.0000 -1414.8434 -1421.8865 389376.0663 -1414.8434 -1421.8865 LINE MINIMIZER BRACKET: DX 0.000409568 9.27787e-05 DU -0.570686 0.0138833 DUDX -2384.41 88.1338 649.24 PRESSURE: 3197 -1454.89 7.78614 2.00779 7.78614 -1375.24 51.0463 2.00779 51.0463 -1413.65 GPRESSURE: 3197 -1459.9 6.31978 2.21851 4.89718 -1384.5 46.5712 4.01469 49.1295 -1420.92 ENERGY: 3197 3203.7253 4109.1268 5658.0651 12.6405 -110827.0454 6583.1191 0.0000 0.0000 0.0000 -91260.3686 0.0000 -91260.3686 -91260.3686 0.0000 -1414.5924 -1421.7738 389376.0663 -1414.5924 -1421.7738 LINE MINIMIZER BRACKET: DX 0.000368611 4.09568e-05 DU -0.574088 0.00340195 DUDX -2384.41 -159.421 88.1338 PRESSURE: 3198 -1454.99 7.80643 2.01108 7.80643 -1375.3 51.054 2.01108 51.054 -1413.71 GPRESSURE: 3198 -1459.94 6.32899 2.17766 4.90216 -1384.52 46.5546 3.99217 49.103 -1420.97 ENERGY: 3198 3203.7597 4109.1666 5658.0671 12.6406 -110827.1253 6583.1262 0.0000 0.0000 0.0000 -91260.3651 0.0000 -91260.3651 -91260.3651 0.0000 -1414.6706 -1421.8070 389376.0663 -1414.6706 -1421.8070 LINE MINIMIZER BRACKET: DX 0.000368611 1.34636e-05 DU -0.574088 0.00351621 DUDX -2384.41 -159.421 -78.1224 PRESSURE: 3199 -1454.89 7.78614 2.00779 7.78614 -1375.24 51.0463 2.00779 51.0463 -1413.65 GPRESSURE: 3199 -1459.9 6.31979 2.21851 4.89718 -1384.5 46.5712 4.01469 49.1295 -1420.92 ENERGY: 3199 3203.7253 4109.1268 5658.0651 12.6405 -110827.0454 6583.1191 0.0000 0.0000 0.0000 -91260.3686 0.0000 -91260.3686 -91260.3686 0.0000 -1414.5924 -1421.7738 389376.0663 -1414.5924 -1421.7738 LINE MINIMIZER REDUCING GRADIENT FROM 4483.74 TO 4.48374 PRESSURE: 3200 -1454.31 7.22841 3.7667 7.22841 -1379.72 52.8115 3.7667 52.8115 -1417.72 GPRESSURE: 3200 -1457.08 7.38343 3.338 5.4579 -1384.36 48.316 5.94868 50.4079 -1421.69 TIMING: 3200 CPU: 524.712, 0.15878/step Wall: 524.712, 0.15878/step, 0.0352845 hours remaining, 2581.562500 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: 3200 3204.2964 4108.5753 5658.1388 12.6076 -110828.7835 6582.8607 0.0000 0.0000 0.0000 -91262.3048 0.0000 -91262.3048 -91262.3048 0.0000 -1417.2524 -1421.0436 389376.0663 -1417.2524 -1421.0436 PRESSURE: 3201 -1454.72 6.61224 5.50057 6.61224 -1385.02 54.5743 5.50057 54.5743 -1422.64 GPRESSURE: 3201 -1454.41 8.40703 4.43622 5.97657 -1384.18 50.0563 7.86065 51.7008 -1422.53 ENERGY: 3201 3205.8431 4108.2315 5658.2189 12.5796 -110830.5214 6582.6609 0.0000 0.0000 0.0000 -91262.9874 0.0000 -91262.9874 -91262.9874 0.0000 -1420.7934 -1420.3714 389376.0663 -1420.7934 -1420.3714 PRESSURE: 3202 -1458.27 5.44564 9.03971 5.44564 -1398.52 58.0763 9.03971 58.0763 -1435.01 GPRESSURE: 3202 -1449.28 10.5658 6.71121 7.09257 -1384.16 53.5337 11.7385 54.2643 -1424.4 ENERGY: 3202 3211.8673 4108.1676 5658.3986 12.5382 -110834.0797 6582.4418 0.0000 0.0000 0.0000 -91260.6661 0.0000 -91260.6661 -91260.6661 0.0000 -1430.5980 -1419.2783 389376.0663 -1430.5980 -1419.2783 LINE MINIMIZER BRACKET: DX 0.000556462 0.00111292 DU -0.682598 2.32123 DUDX -2278.41 -70.3495 4361.95 PRESSURE: 3203 -1454.91 6.4868 5.85453 6.4868 -1386.15 54.9058 5.85453 54.9058 -1423.71 GPRESSURE: 3203 -1453.89 8.61162 4.66343 6.07866 -1384.11 50.3843 8.25037 51.938 -1422.68 ENERGY: 3203 3206.2696 4108.1877 5658.2357 12.5746 -110830.8518 6582.6280 0.0000 0.0000 0.0000 -91262.9561 0.0000 -91262.9561 -91262.9561 0.0000 -1421.5901 -1420.2266 389376.0663 -1421.5901 -1420.2266 LINE MINIMIZER BRACKET: DX 0.000556462 0.000111292 DU -0.682598 0.0312611 DUDX -2278.41 -70.3495 371.941 PRESSURE: 3204 -1454.73 6.60293 5.53605 6.60293 -1385.15 54.6123 5.53605 54.6123 -1422.75 GPRESSURE: 3204 -1454.36 8.43087 4.45864 5.99101 -1384.19 50.0937 7.89943 51.7295 -1422.54 ENERGY: 3204 3205.8841 4108.2267 5658.2206 12.5791 -110830.5593 6582.6575 0.0000 0.0000 0.0000 -91262.9913 0.0000 -91262.9913 -91262.9913 0.0000 -1420.8764 -1420.3617 389376.0663 -1420.8764 -1420.3617 LINE MINIMIZER BRACKET: DX 1.11453e-05 0.000100147 DU -0.00393017 0.0351913 DUDX -70.3495 -26.0515 371.941 PRESSURE: 3205 -1454.75 6.59335 5.56336 6.59335 -1385.25 54.6421 5.56336 54.6421 -1422.85 GPRESSURE: 3205 -1454.31 8.45103 4.47435 6.00123 -1384.18 50.1237 7.92975 51.751 -1422.56 ENERGY: 3205 3205.9212 4108.2225 5658.2221 12.5787 -110830.5921 6582.6544 0.0000 0.0000 0.0000 -91262.9931 0.0000 -91262.9931 -91262.9931 0.0000 -1420.9500 -1420.3514 389376.0663 -1420.9500 -1420.3514 LINE MINIMIZER BRACKET: DX 1.00147e-05 9.01324e-05 DU -0.00184015 0.0370314 DUDX -26.0515 13.7315 371.941 PRESSURE: 3206 -1454.75 6.59432 5.56008 6.59432 -1385.24 54.6383 5.56008 54.6383 -1422.84 GPRESSURE: 3206 -1454.32 8.44902 4.4722 6.00008 -1384.18 50.12 7.92598 51.7481 -1422.56 ENERGY: 3206 3205.9175 4108.2230 5658.2219 12.5787 -110830.5895 6582.6547 0.0000 0.0000 0.0000 -91262.9937 0.0000 -91262.9937 -91262.9937 0.0000 -1420.9433 -1420.3532 389376.0663 -1420.9433 -1420.3532 LINE MINIMIZER BRACKET: DX 9.01324e-06 1.00147e-06 DU -0.00242693 0.000586777 DUDX -26.0515 9.74934 13.7315 PRESSURE: 3207 -1454.75 6.59474 5.55757 6.59474 -1385.23 54.6363 5.55757 54.6363 -1422.83 GPRESSURE: 3207 -1454.32 8.44676 4.47077 5.99875 -1384.18 50.1181 7.92312 51.7469 -1422.56 ENERGY: 3207 3205.9141 4108.2233 5658.2218 12.5787 -110830.5875 6582.6550 0.0000 0.0000 0.0000 -91262.9945 0.0000 -91262.9945 -91262.9945 0.0000 -1420.9377 -1420.3551 389376.0663 -1420.9377 -1420.3551 LINE MINIMIZER BRACKET: DX 8.11192e-06 9.01324e-07 DU -0.00322976 0.000802835 DUDX -26.0515 6.16726 9.74934 PRESSURE: 3208 -1454.75 6.59553 5.55554 6.59553 -1385.22 54.634 5.55554 54.634 -1422.82 GPRESSURE: 3208 -1454.33 8.44513 4.46973 5.99789 -1384.18 50.1158 7.9208 51.7452 -1422.56 ENERGY: 3208 3205.9111 4108.2237 5658.2217 12.5788 -110830.5856 6582.6553 0.0000 0.0000 0.0000 -91262.9951 0.0000 -91262.9951 -91262.9951 0.0000 -1420.9324 -1420.3566 389376.0663 -1420.9324 -1420.3566 LINE MINIMIZER BRACKET: DX 7.30073e-06 8.11192e-07 DU -0.00382416 0.000594395 DUDX -26.0515 2.94224 6.16726 LINE MINIMIZER REDUCING GRADIENT FROM 5699.63 TO 5.69963 PRESSURE: 3209 -1459.91 6.91703 3.23579 6.91703 -1388.48 53.0168 3.23579 53.0168 -1423.88 GPRESSURE: 3209 -1457.01 9.6202 2.9284 6.94299 -1384.47 49.8896 6.70068 51.9979 -1422.16 ENERGY: 3209 3206.0893 4106.3993 5658.2738 12.5376 -110831.0366 6582.4734 0.0000 0.0000 0.0000 -91265.2631 0.0000 -91265.2631 -91265.2631 0.0000 -1424.0908 -1421.2124 389376.0663 -1424.0908 -1421.2124 PRESSURE: 3210 -1466.14 7.17798 0.979785 7.17798 -1392.87 51.3228 0.979785 51.3228 -1425.98 GPRESSURE: 3210 -1459.67 10.7489 1.43343 7.83313 -1384.79 49.5991 5.52246 52.1895 -1421.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3210 3207.0558 4104.7787 5658.3353 12.5106 -110831.4827 6582.3662 0.0000 0.0000 0.0000 -91266.4363 0.0000 -91266.4363 -91266.4363 0.0000 -1428.3282 -1422.0955 389376.0663 -1428.3282 -1422.0955 PRESSURE: 3211 -1482.28 7.79242 -3.54699 7.79242 -1405.18 47.8911 -3.54699 47.8911 -1433.69 GPRESSURE: 3211 -1465.48 13.1313 -1.59463 9.72096 -1385.73 48.9889 3.10283 52.5291 -1421.66 ENERGY: 3211 3211.3606 4102.1488 5658.4864 12.4988 -110832.7065 6582.3828 0.0000 0.0000 0.0000 -91265.8291 0.0000 -91265.8291 -91265.8291 0.0000 -1440.3810 -1424.2863 389376.0663 -1440.3810 -1424.2863 LINE MINIMIZER BRACKET: DX 0.000481132 0.000962264 DU -1.17313 0.607133 DUDX -3504.93 -1304.39 3127.57 PRESSURE: 3212 -1471.07 7.41166 -0.511876 7.41166 -1396.52 50.1379 -0.511876 50.1379 -1428.11 GPRESSURE: 3212 -1461.59 11.5717 0.45128 8.49203 -1385.09 49.3604 4.74621 52.2763 -1421.75 ENERGY: 3212 3208.1525 4103.8013 5658.3820 12.5003 -110831.8853 6582.3369 0.0000 0.0000 0.0000 -91266.7123 0.0000 -91266.7123 -91266.7123 0.0000 -1431.8966 -1422.8094 389376.0663 -1431.8966 -1422.8094 LINE MINIMIZER BRACKET: DX 0.000324277 0.000637987 DU -0.276038 0.883171 DUDX -1304.39 183.846 3127.57 PRESSURE: 3213 -1470.57 7.39811 -0.361945 7.39811 -1396.12 50.2428 -0.361945 50.2428 -1427.87 GPRESSURE: 3213 -1461.42 11.4974 0.5515 8.43512 -1385.05 49.3697 4.82454 52.254 -1421.75 ENERGY: 3213 3208.0266 4103.8949 5658.3771 12.5010 -110831.8487 6582.3383 0.0000 0.0000 0.0000 -91266.7108 0.0000 -91266.7108 -91266.7108 0.0000 -1431.5214 -1422.7405 389376.0663 -1431.5214 -1422.7405 LINE MINIMIZER BRACKET: DX 3.24277e-05 0.000637987 DU -0.00153525 0.883171 DUDX 34.7556 183.846 3127.57 PRESSURE: 3214 -1471.07 7.41166 -0.511876 7.41166 -1396.52 50.1379 -0.511876 50.1379 -1428.11 GPRESSURE: 3214 -1461.59 11.5717 0.451286 8.49202 -1385.09 49.3604 4.7462 52.2763 -1421.75 ENERGY: 3214 3208.1525 4103.8013 5658.3820 12.5003 -110831.8853 6582.3369 0.0000 0.0000 0.0000 -91266.7123 0.0000 -91266.7123 -91266.7123 0.0000 -1431.8966 -1422.8094 389376.0663 -1431.8966 -1422.8094 LINE MINIMIZER REDUCING GRADIENT FROM 5255.98 TO 5.25598 PRESSURE: 3215 -1469.71 7.55378 -0.896837 7.55378 -1394.86 47.2775 -0.896837 47.2775 -1425.12 GPRESSURE: 3215 -1459.84 10.7236 0.0942796 7.78214 -1385.29 48.2033 3.75414 51.4135 -1421.3 ENERGY: 3215 3207.5524 4101.3509 5658.4311 12.5137 -110830.6430 6582.0306 0.0000 0.0000 0.0000 -91268.7644 0.0000 -91268.7644 -91268.7644 0.0000 -1429.8970 -1422.1439 389376.0663 -1429.8970 -1422.1439 PRESSURE: 3216 -1469.41 7.70126 -1.23577 7.70126 -1394.24 44.4552 -1.23577 44.4552 -1423.08 GPRESSURE: 3216 -1458.11 9.8975 -0.23343 7.08189 -1385.5 47.0706 2.79039 50.5903 -1420.83 ENERGY: 3216 3207.9608 4099.1849 5658.4892 12.5350 -110829.3493 6581.7958 0.0000 0.0000 0.0000 -91269.3836 0.0000 -91269.3836 -91269.3836 0.0000 -1428.9113 -1421.4791 389376.0663 -1428.9113 -1421.4791 PRESSURE: 3217 -1471.92 7.95511 -1.91821 7.95511 -1396.45 38.8436 -1.91821 38.8436 -1421.99 GPRESSURE: 3217 -1454.66 8.22411 -0.92942 5.63568 -1386.23 44.8115 0.796205 48.9606 -1420.02 ENERGY: 3217 3211.8146 4095.7035 5658.6324 12.6011 -110826.7505 6581.5478 0.0000 0.0000 0.0000 -91266.4511 0.0000 -91266.4511 -91266.4511 0.0000 -1430.1200 -1420.3044 389376.0663 -1430.1200 -1420.3044 LINE MINIMIZER BRACKET: DX 0.000491807 0.000983614 DU -0.619244 2.9325 DUDX -2516.46 229.625 5751.62 PRESSURE: 3218 -1469.4 7.69356 -1.20161 7.69356 -1394.2 44.734 -1.20161 44.734 -1423.25 GPRESSURE: 3218 -1458.29 9.98751 -0.197755 7.159 -1385.42 47.1813 2.8887 50.6703 -1420.88 ENERGY: 3218 3207.8745 4099.3887 5658.4830 12.5325 -110829.4674 6581.8160 0.0000 0.0000 0.0000 -91269.3727 0.0000 -91269.3727 -91269.3727 0.0000 -1428.9508 -1421.5322 389376.0663 -1428.9508 -1421.5322 LINE MINIMIZER BRACKET: DX 4.91807e-05 0.000983614 DU -0.0109257 2.9325 DUDX -45.2275 229.625 5751.62 PRESSURE: 3219 -1469.41 7.70736 -1.23778 7.70736 -1394.24 44.5281 -1.23778 44.5281 -1423.12 GPRESSURE: 3219 -1458.16 9.9284 -0.235004 7.10917 -1385.49 47.1001 2.80498 50.612 -1420.85 ENERGY: 3219 3207.9380 4099.2364 5658.4876 12.5344 -110829.3856 6581.8009 0.0000 0.0000 0.0000 -91269.3884 0.0000 -91269.3884 -91269.3884 0.0000 -1428.9265 -1421.4990 389376.0663 -1428.9265 -1421.4990 LINE MINIMIZER BRACKET: DX 3.66822e-05 1.24985e-05 DU -0.0157496 0.00482399 DUDX -45.2275 159.817 229.625 PRESSURE: 3220 -1469.42 7.70337 -1.22374 7.70337 -1394.23 44.5514 -1.22374 44.5514 -1423.13 GPRESSURE: 3220 -1458.19 9.93402 -0.220365 7.114 -1385.47 47.1061 2.82559 50.6154 -1420.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3220 3207.9290 4099.2570 5658.4870 12.5341 -110829.3918 6581.8029 0.0000 0.0000 0.0000 -91269.3818 0.0000 -91269.3818 -91269.3818 0.0000 -1428.9247 -1421.4989 389376.0663 -1428.9247 -1421.4989 LINE MINIMIZER BRACKET: DX 4.97516e-06 1.24985e-05 DU -0.00659753 0.00482399 DUDX 131.989 159.817 229.625 PRESSURE: 3221 -1469.41 7.70736 -1.23778 7.70736 -1394.24 44.5281 -1.23778 44.5281 -1423.12 GPRESSURE: 3221 -1458.16 9.9284 -0.235004 7.10917 -1385.49 47.1001 2.80498 50.612 -1420.85 ENERGY: 3221 3207.9380 4099.2364 5658.4876 12.5344 -110829.3856 6581.8009 0.0000 0.0000 0.0000 -91269.3884 0.0000 -91269.3884 -91269.3884 0.0000 -1428.9265 -1421.4990 389376.0663 -1428.9265 -1421.4990 LINE MINIMIZER REDUCING GRADIENT FROM 5136.14 TO 5.13614 PRESSURE: 3222 -1469.74 7.91567 0.105346 7.91567 -1392.21 45.6399 0.105346 45.6399 -1422.04 GPRESSURE: 3222 -1459.3 10.5924 0.839927 7.43246 -1383.51 48.1765 3.42783 51.1251 -1420.78 ENERGY: 3222 3207.4127 4097.7222 5658.5467 12.5988 -110829.0878 6581.4501 0.0000 0.0000 0.0000 -91271.3572 0.0000 -91271.3572 -91271.3572 0.0000 -1427.9970 -1421.1946 389376.0663 -1427.9970 -1421.1946 PRESSURE: 3223 -1471.01 8.13277 1.36892 8.13277 -1391.03 46.6762 1.36892 46.6762 -1421.89 GPRESSURE: 3223 -1460.37 11.2825 1.82072 7.76857 -1381.35 49.171 3.94757 51.5622 -1420.74 ENERGY: 3223 3207.8346 4096.4977 5658.6144 12.6681 -110828.6680 6581.1641 0.0000 0.0000 0.0000 -91271.8892 0.0000 -91271.8892 -91271.8892 0.0000 -1427.9757 -1420.8210 389376.0663 -1427.9757 -1420.8210 PRESSURE: 3224 -1476.93 8.6041 4.2494 8.6041 -1392.15 48.6616 4.2494 48.6616 -1424.6 GPRESSURE: 3224 -1462.91 12.7186 4.07911 8.48956 -1377.48 51.0643 5.28015 52.3304 -1420.91 ENERGY: 3224 3211.5206 4094.9218 5658.7754 12.8211 -110828.0380 6580.7924 0.0000 0.0000 0.0000 -91269.2068 0.0000 -91269.2068 -91269.2068 0.0000 -1431.2258 -1420.4342 389376.0663 -1431.2258 -1420.4342 LINE MINIMIZER BRACKET: DX 0.000494469 0.000988938 DU -0.531938 2.6824 DUDX -2545.11 50.1502 5265.52 PRESSURE: 3225 -1470.89 8.12623 1.23217 8.12623 -1391.16 46.5897 1.23217 46.5897 -1421.9 GPRESSURE: 3225 -1460.31 11.2275 1.7126 7.74928 -1381.62 49.089 3.88507 51.5351 -1420.78 ENERGY: 3225 3207.7498 4096.6071 5658.6072 12.6610 -110828.7589 6581.1897 0.0000 0.0000 0.0000 -91271.9441 0.0000 -91271.9441 -91271.9441 0.0000 -1427.9802 -1420.9053 389376.0663 -1427.9802 -1420.9053 LINE MINIMIZER BRACKET: DX 0.000445022 4.94469e-05 DU -0.586923 0.0549849 DUDX -2545.11 -209.782 50.1502 PRESSURE: 3226 -1470.9 8.12541 1.24764 8.12541 -1391.14 46.601 1.24764 46.601 -1421.89 GPRESSURE: 3226 -1460.32 11.2314 1.72554 7.74982 -1381.59 49.1 3.89321 51.5404 -1420.77 ENERGY: 3226 3207.7578 4096.5960 5658.6079 12.6617 -110828.7485 6581.1871 0.0000 0.0000 0.0000 -91271.9379 0.0000 -91271.9379 -91271.9379 0.0000 -1427.9779 -1420.8954 389376.0663 -1427.9779 -1420.8954 LINE MINIMIZER BRACKET: DX 0.000445022 4.94469e-06 DU -0.586923 0.00620497 DUDX -2545.11 -209.782 -183.809 PRESSURE: 3227 -1470.89 8.12623 1.23217 8.12623 -1391.16 46.5897 1.23217 46.5897 -1421.9 GPRESSURE: 3227 -1460.31 11.2275 1.7126 7.74928 -1381.62 49.089 3.88507 51.5351 -1420.78 ENERGY: 3227 3207.7498 4096.6071 5658.6072 12.6610 -110828.7589 6581.1897 0.0000 0.0000 0.0000 -91271.9441 0.0000 -91271.9441 -91271.9441 0.0000 -1427.9802 -1420.9053 389376.0663 -1427.9802 -1420.9053 LINE MINIMIZER REDUCING GRADIENT FROM 4680.8 TO 4.6808 PRESSURE: 3228 -1469.65 8.33179 0.942309 8.33179 -1390.73 48.4056 0.942309 48.4056 -1423.63 GPRESSURE: 3228 -1460.28 10.8973 1.40058 7.04824 -1380.77 48.5899 3.91389 50.7001 -1419.31 ENERGY: 3228 3208.1475 4096.6383 5658.6286 12.7200 -110830.9287 6581.0119 0.0000 0.0000 0.0000 -91273.7824 0.0000 -91273.7824 -91273.7824 0.0000 -1428.0042 -1420.1219 389376.0663 -1428.0042 -1420.1219 PRESSURE: 3229 -1469.51 8.61185 0.754783 8.61185 -1391.36 50.0833 0.754783 50.0833 -1426.36 GPRESSURE: 3229 -1460.49 10.6415 1.16494 6.42142 -1380.12 47.9642 4.01774 49.7372 -1418.05 ENERGY: 3229 3209.3495 4096.8674 5658.6587 12.7897 -110833.2773 6580.8917 0.0000 0.0000 0.0000 -91274.7202 0.0000 -91274.7202 -91274.7202 0.0000 -1429.0760 -1419.5548 389376.0663 -1429.0760 -1419.5548 PRESSURE: 3230 -1471.7 9.04903 0.372643 9.04903 -1395.25 53.6896 0.372643 53.6896 -1434.2 GPRESSURE: 3230 -1460.83 10.0065 0.620821 5.02795 -1378.89 46.9763 4.13276 48.0931 -1415.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3230 3214.1690 4097.9194 5658.7450 12.9616 -110837.8627 6580.8289 0.0000 0.0000 0.0000 -91273.2388 0.0000 -91273.2388 -91273.2388 0.0000 -1433.7179 -1418.4260 389376.0663 -1433.7179 -1418.4260 LINE MINIMIZER BRACKET: DX 0.000531051 0.0010621 DU -0.937817 1.48142 DUDX -2702.42 -720.978 3258.43 PRESSURE: 3231 -1469.7 8.68075 0.685988 8.68075 -1391.78 50.6828 0.685988 50.6828 -1427.47 GPRESSURE: 3231 -1460.61 10.5296 1.07349 6.18028 -1379.91 47.7791 4.0429 49.4366 -1417.63 ENERGY: 3231 3209.9429 4096.9907 5658.6710 12.8160 -110834.0877 6580.8641 0.0000 0.0000 0.0000 -91274.8030 0.0000 -91274.8030 -91274.8030 0.0000 -1429.6501 -1419.3821 389376.0663 -1429.6501 -1419.3821 LINE MINIMIZER BRACKET: DX 0.000180962 0.00088114 DU -0.0827867 1.56421 DUDX -720.978 -44.7465 3258.43 PRESSURE: 3232 -1469.81 8.70566 0.6469 8.70566 -1392.02 50.9927 0.6469 50.9927 -1428.05 GPRESSURE: 3232 -1460.64 10.4636 1.02347 6.05324 -1379.81 47.707 4.04811 49.3102 -1417.42 ENERGY: 3232 3210.2656 4097.0591 5658.6773 12.8292 -110834.4758 6580.8532 0.0000 0.0000 0.0000 -91274.7915 0.0000 -91274.7915 -91274.7915 0.0000 -1429.9598 -1419.2914 389376.0663 -1429.9598 -1419.2914 LINE MINIMIZER BRACKET: DX 0.000180962 8.8114e-05 DU -0.0827867 0.0115184 DUDX -720.978 -44.7465 284.933 PRESSURE: 3233 -1469.7 8.67777 0.681015 8.67777 -1391.8 50.7202 0.681015 50.7202 -1427.54 GPRESSURE: 3233 -1460.61 10.5146 1.067 6.15756 -1379.89 47.7678 4.04414 49.4185 -1417.6 ENERGY: 3233 3209.9828 4096.9991 5658.6718 12.8176 -110834.1314 6580.8627 0.0000 0.0000 0.0000 -91274.7975 0.0000 -91274.7975 -91274.7975 0.0000 -1429.6825 -1419.3649 389376.0663 -1429.6825 -1419.3649 LINE MINIMIZER BRACKET: DX 0.000180962 1.12351e-05 DU -0.0827867 0.00551583 DUDX -720.978 -44.7465 -2.76085 PRESSURE: 3234 -1469.7 8.68075 0.685987 8.68075 -1391.78 50.6828 0.685987 50.6828 -1427.47 GPRESSURE: 3234 -1460.61 10.5296 1.07349 6.18028 -1379.91 47.7791 4.0429 49.4366 -1417.63 ENERGY: 3234 3209.9429 4096.9907 5658.6710 12.8160 -110834.0876 6580.8641 0.0000 0.0000 0.0000 -91274.8030 0.0000 -91274.8030 -91274.8030 0.0000 -1429.6501 -1419.3821 389376.0663 -1429.6501 -1419.3821 LINE MINIMIZER REDUCING GRADIENT FROM 5232.55 TO 5.23255 PRESSURE: 3235 -1465.34 9.78638 0.470269 9.78638 -1388.78 50.5138 0.470269 50.5138 -1425.91 GPRESSURE: 3235 -1456.66 10.4682 0.661809 6.51651 -1379.21 47.7287 4.02196 49.421 -1416.17 ENERGY: 3235 3209.6643 4097.8691 5658.7100 12.8149 -110836.2537 6580.5119 0.0000 0.0000 0.0000 -91276.6836 0.0000 -91276.6836 -91276.6836 0.0000 -1426.6753 -1417.3445 389376.0663 -1426.6753 -1417.3445 PRESSURE: 3236 -1462.21 10.8879 0.215316 10.8879 -1387.02 50.4087 0.215316 50.4087 -1425.44 GPRESSURE: 3236 -1452.99 10.3899 0.19062 6.83487 -1378.78 47.7483 3.93993 49.4736 -1414.92 ENERGY: 3236 3210.2127 4098.9507 5658.7605 12.8271 -110838.6292 6580.2219 0.0000 0.0000 0.0000 -91277.6565 0.0000 -91277.6565 -91277.6565 0.0000 -1424.8888 -1415.5650 389376.0663 -1424.8888 -1415.5650 PRESSURE: 3237 -1459 13.0815 -0.153544 13.0815 -1386.38 50.0426 -0.153544 50.0426 -1427.34 GPRESSURE: 3237 -1445.88 10.1959 -0.687299 7.41414 -1377.97 47.648 3.83537 49.4257 -1412.61 ENERGY: 3237 3213.8018 4101.7225 5658.8963 12.8913 -110843.3666 6579.8338 0.0000 0.0000 0.0000 -91276.2209 0.0000 -91276.2209 -91276.2209 0.0000 -1424.2404 -1412.1529 389376.0663 -1424.2404 -1412.1529 LINE MINIMIZER BRACKET: DX 0.00049013 0.000980261 DU -0.972868 1.43554 DUDX -3022.65 -806.195 3658.64 PRESSURE: 3238 -1461.33 11.2785 0.150161 11.2785 -1386.6 50.3933 0.150161 50.3933 -1425.5 GPRESSURE: 3238 -1451.69 10.3601 0.0394092 6.94729 -1378.61 47.7816 3.92957 49.5144 -1414.49 ENERGY: 3238 3210.6068 4099.3835 5658.7812 12.8346 -110839.4578 6580.1341 0.0000 0.0000 0.0000 -91277.7176 0.0000 -91277.7176 -91277.7176 0.0000 -1424.4754 -1414.9317 389376.0663 -1424.4754 -1414.9317 LINE MINIMIZER BRACKET: DX 0.000174022 0.000806239 DU -0.0611587 1.4967 DUDX -806.195 -17.2343 3658.64 PRESSURE: 3239 -1460.94 11.4577 0.132878 11.4577 -1386.44 50.3765 0.132878 50.3765 -1425.57 GPRESSURE: 3239 -1451.07 10.3437 -0.0172577 6.99547 -1378.52 47.7848 3.93553 49.5228 -1414.3 ENERGY: 3239 3210.8248 4099.5927 5658.7913 12.8386 -110839.8311 6580.0962 0.0000 0.0000 0.0000 -91277.6874 0.0000 -91277.6874 -91277.6874 0.0000 -1424.3153 -1414.6301 389376.0663 -1424.3153 -1414.6301 LINE MINIMIZER BRACKET: DX 0.000174022 8.06239e-05 DU -0.0611587 0.0301935 DUDX -806.195 -17.2343 348.741 PRESSURE: 3240 -1461.29 11.3019 0.147062 11.3019 -1386.59 50.3842 0.147062 50.3842 -1425.51 GPRESSURE: 3240 -1451.64 10.3637 0.0323015 6.95731 -1378.6 47.7736 3.92916 49.5077 -1414.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240 3210.6275 4099.4042 5658.7822 12.8350 -110839.5026 6580.1302 0.0000 0.0000 0.0000 -91277.7234 0.0000 -91277.7234 -91277.7234 0.0000 -1424.4656 -1414.9092 389376.0663 -1424.4656 -1414.9092 LINE MINIMIZER BRACKET: DX 8.06239e-06 7.25615e-05 DU -0.00579339 0.0359869 DUDX -17.2343 19.4162 348.741 PRESSURE: 3241 -1461.3 11.3001 0.147411 11.3001 -1386.59 50.384 0.147411 50.384 -1425.51 GPRESSURE: 3241 -1451.64 10.3638 0.0330618 6.95688 -1378.61 47.7731 3.92933 49.5072 -1414.49 ENERGY: 3241 3210.6255 4099.4021 5658.7821 12.8349 -110839.4992 6580.1306 0.0000 0.0000 0.0000 -91277.7239 0.0000 -91277.7239 -91277.7239 0.0000 -1424.4676 -1414.9125 389376.0663 -1424.4676 -1414.9125 LINE MINIMIZER BRACKET: DX 7.25615e-06 8.06239e-07 DU -0.00631189 0.000518503 DUDX -17.2343 15.7563 19.4162 PRESSURE: 3242 -1461.3 11.2992 0.147857 11.2992 -1386.59 50.3838 0.147857 50.3838 -1425.52 GPRESSURE: 3242 -1451.65 10.3646 0.0339177 6.95731 -1378.6 47.7729 3.92929 49.5066 -1414.49 ENERGY: 3242 3210.6236 4099.4002 5658.7821 12.8349 -110839.4948 6580.1310 0.0000 0.0000 0.0000 -91277.7230 0.0000 -91277.7230 -91277.7230 0.0000 -1424.4681 -1414.9141 389376.0663 -1424.4681 -1414.9141 LINE MINIMIZER BRACKET: DX 7.25615e-07 8.06239e-07 DU -0.000896624 0.000518503 DUDX 12.4752 15.7563 19.4162 PRESSURE: 3243 -1461.3 11.3001 0.147411 11.3001 -1386.59 50.384 0.147411 50.384 -1425.51 GPRESSURE: 3243 -1451.64 10.3638 0.0330602 6.95688 -1378.61 47.7731 3.92933 49.5072 -1414.49 ENERGY: 3243 3210.6255 4099.4021 5658.7821 12.8349 -110839.4992 6580.1306 0.0000 0.0000 0.0000 -91277.7239 0.0000 -91277.7239 -91277.7239 0.0000 -1424.4676 -1414.9125 389376.0663 -1424.4676 -1414.9125 LINE MINIMIZER REDUCING GRADIENT FROM 6374 TO 6.374 PRESSURE: 3244 -1463.47 13.5241 -1.27881 13.5241 -1379.61 49.6548 -1.27881 49.6548 -1421.71 GPRESSURE: 3244 -1456 11.8844 -1.85346 9.043 -1375.38 48.8527 2.24799 50.0018 -1414.3 ENERGY: 3244 3208.7682 4100.9429 5658.8794 12.7969 -110841.1639 6579.9857 0.0000 0.0000 0.0000 -91279.7907 0.0000 -91279.7907 -91279.7907 0.0000 -1421.5964 -1415.2273 389376.0663 -1421.5964 -1415.2273 PRESSURE: 3245 -1466.83 15.8211 -2.57784 15.8211 -1373.86 48.8838 -2.57784 48.8838 -1419.13 GPRESSURE: 3245 -1460.38 13.4594 -3.64066 11.1861 -1372.2 49.8928 0.653482 50.4556 -1414.24 ENERGY: 3245 3208.0296 4102.7396 5658.9867 12.7662 -110842.8332 6579.9192 0.0000 0.0000 0.0000 -91280.3920 0.0000 -91280.3920 -91280.3920 0.0000 -1419.9431 -1415.6067 389376.0663 -1419.9431 -1415.6067 PRESSURE: 3246 -1477.43 20.4231 -4.98234 20.4231 -1366.19 47.3538 -4.98234 47.3538 -1417.76 GPRESSURE: 3246 -1469.49 16.5734 -7.13626 15.4129 -1366.12 51.9808 -2.46167 51.3709 -1414.59 ENERGY: 3246 3209.9223 4107.1021 5659.2313 12.7262 -110846.3578 6580.0297 0.0000 0.0000 0.0000 -91277.3463 0.0000 -91277.3463 -91277.3463 0.0000 -1420.4610 -1416.7316 389376.0663 -1420.4610 -1416.7316 LINE MINIMIZER BRACKET: DX 0.000439648 0.000879296 DU -0.601205 3.04568 DUDX -3128.94 126.887 6692.3 PRESSURE: 3247 -1466.45 15.5928 -2.4703 15.5928 -1374.42 48.9393 -2.4703 48.9393 -1419.36 GPRESSURE: 3247 -1459.95 13.3051 -3.48439 10.9738 -1372.55 49.7687 0.792691 50.3864 -1414.27 ENERGY: 3247 3208.0531 4102.5484 5658.9755 12.7689 -110842.6878 6579.9223 0.0000 0.0000 0.0000 -91280.4196 0.0000 -91280.4196 -91280.4196 0.0000 -1420.0752 -1415.5880 389376.0663 -1420.0752 -1415.5880 LINE MINIMIZER BRACKET: DX 0.000395683 4.39648e-05 DU -0.628851 0.0276457 DUDX -3128.94 -199.181 126.887 PRESSURE: 3248 -1466.49 15.6169 -2.47942 15.6169 -1374.35 48.9294 -2.47942 48.9294 -1419.32 GPRESSURE: 3248 -1459.99 13.3201 -3.49915 10.9963 -1372.51 49.7806 0.779105 50.3916 -1414.26 ENERGY: 3248 3208.0496 4102.5713 5658.9769 12.7686 -110842.7010 6579.9219 0.0000 0.0000 0.0000 -91280.4128 0.0000 -91280.4128 -91280.4128 0.0000 -1420.0545 -1415.5861 389376.0663 -1420.0545 -1415.5861 LINE MINIMIZER BRACKET: DX 0.000395683 5.28805e-06 DU -0.628851 0.00680738 DUDX -3128.94 -199.181 -160.017 PRESSURE: 3249 -1466.45 15.5928 -2.4703 15.5928 -1374.42 48.9393 -2.4703 48.9393 -1419.36 GPRESSURE: 3249 -1459.95 13.3051 -3.48438 10.9738 -1372.55 49.7687 0.792696 50.3864 -1414.27 ENERGY: 3249 3208.0531 4102.5484 5658.9755 12.7689 -110842.6878 6579.9223 0.0000 0.0000 0.0000 -91280.4196 0.0000 -91280.4196 -91280.4196 0.0000 -1420.0752 -1415.5880 389376.0663 -1420.0752 -1415.5880 LINE MINIMIZER REDUCING GRADIENT FROM 5005.06 TO 5.00506 PRESSURE: 3250 -1461.14 15.4901 -2.40788 15.4901 -1371.2 48.2493 -2.40788 48.2493 -1414.42 GPRESSURE: 3250 -1460.32 13.0218 -4.15844 11.046 -1373.34 49.2049 -0.149876 49.0605 -1413.22 TIMING: 3250 CPU: 532.843, 0.162614/step Wall: 532.843, 0.162614/step, 0.0338779 hours remaining, 2581.210938 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: 3250 3205.9163 4103.5182 5659.0479 12.7009 -110843.4191 6579.8652 0.0000 0.0000 0.0000 -91282.3707 0.0000 -91282.3707 -91282.3707 0.0000 -1415.5867 -1415.6281 389376.0663 -1415.5867 -1415.6281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250 WRITING COORDINATES TO DCD FILE AT STEP 3250 WRITING COORDINATES TO RESTART FILE AT STEP 3250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3251 -1456.71 15.3674 -2.31821 15.3674 -1369.01 47.4936 -2.31821 47.4936 -1410.5 GPRESSURE: 3251 -1460.66 12.715 -4.8263 11.0869 -1374.24 48.573 -1.08437 47.6652 -1412.36 ENERGY: 3251 3204.5472 4104.6944 5659.1288 12.6409 -110844.2001 6579.8666 0.0000 0.0000 0.0000 -91283.3221 0.0000 -91283.3221 -91283.3221 0.0000 -1412.0731 -1415.7536 389376.0663 -1412.0731 -1415.7536 PRESSURE: 3252 -1450.74 15.1486 -2.16084 15.1486 -1367.72 45.9542 -2.16084 45.9542 -1405.2 GPRESSURE: 3252 -1461.54 12.0911 -6.25802 11.1596 -1376.39 47.2752 -3.06294 44.8404 -1410.61 ENERGY: 3252 3204.1107 4107.6662 5659.3163 12.5453 -110845.8307 6580.0508 0.0000 0.0000 0.0000 -91282.1414 0.0000 -91282.1414 -91282.1414 0.0000 -1407.8877 -1416.1796 389376.0663 -1407.8877 -1416.1796 LINE MINIMIZER BRACKET: DX 0.000501947 0.00100389 DU -0.951364 1.18063 DUDX -2976.59 -947.04 3124.27 PRESSURE: 3253 -1455.03 15.3338 -2.28539 15.3338 -1368.36 47.1615 -2.28539 47.1615 -1409.04 GPRESSURE: 3253 -1460.83 12.5938 -5.1421 11.1215 -1374.67 48.2947 -1.51583 47.0486 -1411.98 ENERGY: 3253 3204.1839 4105.2857 5659.1677 12.6168 -110844.5532 6579.8865 0.0000 0.0000 0.0000 -91283.4126 0.0000 -91283.4126 -91283.4126 0.0000 -1410.8087 -1415.8266 389376.0663 -1410.8087 -1415.8266 LINE MINIMIZER BRACKET: DX 0.000223902 0.000779991 DU -0.0905192 1.27115 DUDX -947.04 -40.981 3124.27 PRESSURE: 3254 -1454.51 15.3146 -2.28091 15.3146 -1368.19 47.0471 -2.28091 47.0471 -1408.58 GPRESSURE: 3254 -1460.9 12.5441 -5.25955 11.1265 -1374.84 48.1981 -1.67669 46.8351 -1411.86 ENERGY: 3254 3204.0932 4105.5013 5659.1816 12.6088 -110844.6913 6579.8963 0.0000 0.0000 0.0000 -91283.4101 0.0000 -91283.4101 -91283.4101 0.0000 -1410.4265 -1415.8669 389376.0663 -1410.4265 -1415.8669 LINE MINIMIZER BRACKET: DX 0.000223902 7.79991e-05 DU -0.0905192 0.00244477 DUDX -947.04 -40.981 274.835 PRESSURE: 3255 -1454.88 15.3283 -2.28821 15.3283 -1368.3 47.1384 -2.28821 47.1384 -1408.9 GPRESSURE: 3255 -1460.84 12.5798 -5.17959 11.1218 -1374.71 48.277 -1.56651 46.9972 -1411.94 ENERGY: 3255 3204.1563 4105.3463 5659.1716 12.6145 -110844.5882 6579.8892 0.0000 0.0000 0.0000 -91283.4103 0.0000 -91283.4103 -91283.4103 0.0000 -1410.6941 -1415.8338 389376.0663 -1410.6941 -1415.8338 LINE MINIMIZER BRACKET: DX 0.000223902 2.20982e-05 DU -0.0905192 0.00224643 DUDX -947.04 -40.981 48.5262 PRESSURE: 3256 -1455.01 15.3366 -2.28781 15.3366 -1368.35 47.1552 -2.28781 47.1552 -1409.02 GPRESSURE: 3256 -1460.84 12.5953 -5.14956 11.1254 -1374.68 48.2889 -1.52501 47.0384 -1411.98 ENERGY: 3256 3204.1798 4105.2944 5659.1682 12.6165 -110844.5619 6579.8869 0.0000 0.0000 0.0000 -91283.4161 0.0000 -91283.4161 -91283.4161 0.0000 -1410.7958 -1415.8310 389376.0663 -1410.7958 -1415.8310 LINE MINIMIZER BRACKET: DX 3.1745e-06 1.89237e-05 DU -0.00347764 0.00572407 DUDX -40.981 -28.1295 48.5262 PRESSURE: 3257 -1455 15.3364 -2.28783 15.3364 -1368.35 47.1549 -2.28783 47.1549 -1409.01 GPRESSURE: 3257 -1460.84 12.5945 -5.15251 11.1259 -1374.68 48.2891 -1.52914 47.0354 -1411.97 ENERGY: 3257 3204.1774 4105.2996 5659.1686 12.6163 -110844.5642 6579.8871 0.0000 0.0000 0.0000 -91283.4152 0.0000 -91283.4152 -91283.4152 0.0000 -1410.7852 -1415.8310 389376.0663 -1410.7852 -1415.8310 LINE MINIMIZER BRACKET: DX 3.1745e-06 1.89237e-06 DU -0.00347764 0.000876601 DUDX -40.981 -28.1295 -20.4585 PRESSURE: 3258 -1455.01 15.3366 -2.28781 15.3366 -1368.35 47.1552 -2.28781 47.1552 -1409.02 GPRESSURE: 3258 -1460.84 12.5953 -5.14956 11.1254 -1374.68 48.2889 -1.52501 47.0384 -1411.98 ENERGY: 3258 3204.1798 4105.2944 5659.1682 12.6165 -110844.5619 6579.8869 0.0000 0.0000 0.0000 -91283.4161 0.0000 -91283.4161 -91283.4161 0.0000 -1410.7958 -1415.8310 389376.0663 -1410.7958 -1415.8310 LINE MINIMIZER REDUCING GRADIENT FROM 5566.09 TO 5.56609 PRESSURE: 3259 -1452.51 14.7654 -2.2594 14.7654 -1370.48 46.8526 -2.2594 46.8526 -1410.41 GPRESSURE: 3259 -1458.72 13.092 -5.68829 12.1241 -1375.87 47.6787 -2.1263 46.7841 -1414.7 ENERGY: 3259 3203.8733 4106.3071 5659.1782 12.5563 -110847.0640 6579.6958 0.0000 0.0000 0.0000 -91285.4533 0.0000 -91285.4533 -91285.4533 0.0000 -1411.1335 -1416.4268 389376.0663 -1411.1335 -1416.4268 LDB: ============= START OF LOAD BALANCING ============== 535.602 LDB: ============== END OF LOAD BALANCING =============== 535.602 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 535.602 PRESSURE: 3260 -1450.89 14.2433 -2.1526 14.2433 -1373.55 46.6024 -2.1526 46.6024 -1412.85 GPRESSURE: 3260 -1456.48 13.6262 -6.17791 13.1432 -1376.97 47.1315 -2.68088 46.5822 -1417.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3260 3204.3835 4107.5088 5659.1992 12.5116 -110849.4934 6579.5713 0.0000 0.0000 0.0000 -91286.3190 0.0000 -91286.3190 -91286.3190 0.0000 -1412.4331 -1416.9895 389376.0663 -1412.4331 -1416.9895 PRESSURE: 3261 -1451.47 13.2668 -1.77945 13.2668 -1383.23 46.0625 -1.77945 46.0625 -1420.97 GPRESSURE: 3261 -1452.8 14.6913 -7.08615 15.1902 -1379.62 46.0087 -3.72617 46.1342 -1423.51 ENERGY: 3261 3207.8646 4110.4792 5659.2744 12.4692 -110854.7762 6579.5286 0.0000 0.0000 0.0000 -91285.1602 0.0000 -91285.1602 -91285.1602 0.0000 -1418.5534 -1418.6444 389376.0663 -1418.5534 -1418.6444 LINE MINIMIZER BRACKET: DX 0.000465274 0.000930548 DU -0.865609 1.15879 DUDX -3286.26 -998.406 3614.81 PRESSURE: 3262 -1450.71 13.9841 -2.06585 13.9841 -1375.37 46.5148 -2.06585 46.5148 -1414.35 GPRESSURE: 3262 -1455.7 13.8268 -6.3672 13.5642 -1377.59 46.9139 -2.89831 46.5178 -1418.87 ENERGY: 3262 3204.8737 4108.1043 5659.2121 12.4968 -110850.7081 6579.5377 0.0000 0.0000 0.0000 -91286.4836 0.0000 -91286.4836 -91286.4836 0.0000 -1413.4763 -1417.3856 389376.0663 -1413.4763 -1417.3856 LINE MINIMIZER BRACKET: DX 0.00020704 0.000723508 DU -0.164626 1.32341 DUDX -998.406 22.8982 3614.81 PRESSURE: 3263 -1450.71 14.0025 -2.07191 14.0025 -1375.17 46.5233 -2.07191 46.5233 -1414.19 GPRESSURE: 3263 -1455.77 13.7998 -6.34514 13.5147 -1377.52 46.9368 -2.87448 46.5242 -1418.74 ENERGY: 3263 3204.8174 4108.0430 5659.2107 12.4981 -110850.5831 6579.5404 0.0000 0.0000 0.0000 -91286.4734 0.0000 -91286.4734 -91286.4734 0.0000 -1413.3593 -1417.3419 389376.0663 -1413.3593 -1417.3419 LINE MINIMIZER BRACKET: DX 2.0704e-05 0.000723508 DU -0.0101705 1.32341 DUDX -79.4092 22.8982 3614.81 PRESSURE: 3264 -1450.7 13.9882 -2.06322 13.9882 -1375.35 46.5188 -2.06322 46.5188 -1414.33 GPRESSURE: 3264 -1455.7 13.8266 -6.36176 13.5615 -1377.58 46.9193 -2.89257 46.5216 -1418.85 ENERGY: 3264 3204.8680 4108.0981 5659.2119 12.4969 -110850.6908 6579.5379 0.0000 0.0000 0.0000 -91286.4779 0.0000 -91286.4779 -91286.4779 0.0000 -1413.4598 -1417.3764 389376.0663 -1413.4598 -1417.3764 LINE MINIMIZER BRACKET: DX 2.0704e-06 0.000723508 DU -0.00570175 1.32341 DUDX 12.666 22.8982 3614.81 PRESSURE: 3265 -1450.71 13.9841 -2.06584 13.9841 -1375.37 46.5148 -2.06584 46.5148 -1414.35 GPRESSURE: 3265 -1455.7 13.8268 -6.3672 13.5642 -1377.59 46.9139 -2.8983 46.5178 -1418.87 ENERGY: 3265 3204.8737 4108.1043 5659.2121 12.4968 -110850.7081 6579.5377 0.0000 0.0000 0.0000 -91286.4836 0.0000 -91286.4836 -91286.4836 0.0000 -1413.4763 -1417.3856 389376.0663 -1413.4763 -1417.3856 LINE MINIMIZER REDUCING GRADIENT FROM 6138.33 TO 6.13833 PRESSURE: 3266 -1456.69 15.7879 -3.84693 15.7879 -1374.56 47.3983 -3.84693 47.3983 -1417.91 GPRESSURE: 3266 -1457.61 15.7906 -7.62214 15.7113 -1373.84 47.941 -4.08793 48.0191 -1421.08 ENERGY: 3266 3205.4141 4108.4841 5659.2349 12.5117 -110853.7193 6579.6142 0.0000 0.0000 0.0000 -91288.4604 0.0000 -91288.4604 -91288.4604 0.0000 -1416.3850 -1417.5086 389376.0663 -1416.3850 -1417.5086 PRESSURE: 3267 -1463.77 17.4923 -5.62401 17.4923 -1375.12 48.2151 -5.62401 48.2151 -1422.75 GPRESSURE: 3267 -1459.5 17.6318 -8.90657 17.7379 -1370.33 48.9127 -5.31577 49.4527 -1423.51 ENERGY: 3267 3207.0770 4109.1012 5659.2687 12.5381 -110856.8051 6579.7658 0.0000 0.0000 0.0000 -91289.0543 0.0000 -91289.0543 -91289.0543 0.0000 -1420.5458 -1417.7781 389376.0663 -1420.5458 -1417.7781 PRESSURE: 3268 -1481.63 20.8763 -8.90762 20.8763 -1379.79 49.9086 -8.90762 49.9086 -1436.15 GPRESSURE: 3268 -1463.67 21.2081 -11.2848 21.6919 -1363.42 50.9279 -7.59057 52.3741 -1428.84 ENERGY: 3268 3213.7922 4111.0472 5659.3696 12.6256 -110863.0993 6580.3029 0.0000 0.0000 0.0000 -91285.9618 0.0000 -91285.9618 -91285.9618 0.0000 -1432.5219 -1418.6417 389376.0663 -1432.5219 -1418.6417 LINE MINIMIZER BRACKET: DX 0.000439145 0.00087829 DU -0.593982 3.09258 DUDX -2924.71 305.166 6830.67 PRESSURE: 3269 -1463 17.3069 -5.44577 17.3069 -1375.03 48.1262 -5.44577 48.1262 -1422.21 GPRESSURE: 3269 -1459.3 17.4344 -8.77567 17.5215 -1370.69 48.8077 -5.1895 49.3012 -1423.26 ENERGY: 3269 3206.8601 4109.0288 5659.2648 12.5349 -110856.5002 6579.7472 0.0000 0.0000 0.0000 -91289.0643 0.0000 -91289.0643 -91289.0643 0.0000 -1420.0803 -1417.7511 389376.0663 -1420.0803 -1417.7511 LINE MINIMIZER BRACKET: DX 0.00039523 4.39145e-05 DU -0.603979 0.00999714 DUDX -2924.71 -18.7594 305.166 PRESSURE: 3270 -1463.07 17.3222 -5.45699 17.3222 -1375.04 48.1405 -5.45699 48.1405 -1422.26 GPRESSURE: 3270 -1459.32 17.4511 -8.78202 17.5403 -1370.65 48.8237 -5.19596 49.3214 -1423.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3270 3206.8813 4109.0359 5659.2652 12.5352 -110856.5269 6579.7491 0.0000 0.0000 0.0000 -91289.0602 0.0000 -91289.0602 -91289.0602 0.0000 -1420.1226 -1417.7499 389376.0663 -1420.1226 -1417.7499 LINE MINIMIZER BRACKET: DX 0.00039523 4.39145e-06 DU -0.603979 0.00413299 DUDX -2924.71 -18.7594 13.6364 PRESSURE: 3271 -1463.01 17.3087 -5.44472 17.3087 -1375.03 48.1304 -5.44472 48.1304 -1422.22 GPRESSURE: 3271 -1459.3 17.4365 -8.77401 17.5236 -1370.69 48.8121 -5.18813 49.3061 -1423.26 ENERGY: 3271 3206.8622 4109.0295 5659.2648 12.5350 -110856.5028 6579.7474 0.0000 0.0000 0.0000 -91289.0639 0.0000 -91289.0639 -91289.0639 0.0000 -1420.0845 -1417.7509 389376.0663 -1420.0845 -1417.7509 LINE MINIMIZER BRACKET: DX 0.00039523 4.39145e-07 DU -0.603979 0.000442507 DUDX -2924.71 -18.7594 -15.5047 PRESSURE: 3272 -1463 17.3069 -5.44577 17.3069 -1375.03 48.1262 -5.44577 48.1262 -1422.21 GPRESSURE: 3272 -1459.3 17.4344 -8.77568 17.5215 -1370.69 48.8077 -5.1895 49.3012 -1423.26 ENERGY: 3272 3206.8601 4109.0288 5659.2648 12.5349 -110856.5002 6579.7472 0.0000 0.0000 0.0000 -91289.0643 0.0000 -91289.0643 -91289.0643 0.0000 -1420.0803 -1417.7511 389376.0663 -1420.0803 -1417.7511 LINE MINIMIZER REDUCING GRADIENT FROM 5079.85 TO 5.07985 PRESSURE: 3273 -1463.24 18.5885 -4.90107 18.5885 -1376.26 47.2747 -4.90107 47.2747 -1420.45 GPRESSURE: 3273 -1458.4 17.7531 -7.61245 17.7654 -1371.75 48.0972 -4.21116 48.3808 -1421.16 ENERGY: 3273 3206.3726 4107.9954 5659.3080 12.6187 -110857.1269 6579.8139 0.0000 0.0000 0.0000 -91291.0182 0.0000 -91291.0182 -91291.0182 0.0000 -1419.9844 -1417.1058 389376.0663 -1419.9844 -1417.1058 PRESSURE: 3274 -1464.47 19.8336 -4.28906 19.8336 -1378.38 46.4873 -4.28906 46.4873 -1419.65 GPRESSURE: 3274 -1457.58 18.0065 -6.39753 17.9512 -1372.74 47.4476 -3.19091 47.5129 -1419.12 ENERGY: 3274 3206.6748 4107.1728 5659.3595 12.7084 -110857.7391 6579.9439 0.0000 0.0000 0.0000 -91291.8796 0.0000 -91291.8796 -91291.8796 0.0000 -1420.8311 -1416.4790 389376.0663 -1420.8311 -1416.4790 PRESSURE: 3275 -1470.04 22.4866 -3.1538 22.4866 -1386 44.9175 -3.1538 44.9175 -1421.07 GPRESSURE: 3275 -1456.3 18.6093 -4.114 18.423 -1375.17 46.1325 -1.2988 45.7551 -1415.41 ENERGY: 3275 3209.6557 4106.1603 5659.4876 12.9053 -110859.2763 6580.4004 0.0000 0.0000 0.0000 -91290.6670 0.0000 -91290.6670 -91290.6670 0.0000 -1425.7052 -1415.6275 389376.0663 -1425.7052 -1415.6275 LINE MINIMIZER BRACKET: DX 0.00048172 0.00096344 DU -0.861351 1.21264 DUDX -2917.09 -748.961 3618.61 PRESSURE: 3276 -1465.25 20.2885 -4.07907 20.2885 -1379.49 46.2053 -4.07907 46.2053 -1419.63 GPRESSURE: 3276 -1457.36 18.0881 -5.96696 18.0082 -1373.18 47.2154 -2.83451 47.2029 -1418.42 ENERGY: 3276 3206.9901 4106.9199 5659.3809 12.7434 -110858.0331 6580.0090 0.0000 0.0000 0.0000 -91291.9899 0.0000 -91291.9899 -91291.9899 0.0000 -1421.4573 -1416.3197 389376.0663 -1421.4573 -1416.3197 LINE MINIMIZER BRACKET: DX 0.000179711 0.000783729 DU -0.110265 1.3229 DUDX -748.961 62.0068 3618.61 PRESSURE: 3277 -1465.16 20.2453 -4.09276 20.2453 -1379.37 46.2353 -4.09276 46.2353 -1419.64 GPRESSURE: 3277 -1457.38 18.0825 -6.00275 18.0047 -1373.13 47.2417 -2.86212 47.2356 -1418.51 ENERGY: 3277 3206.9536 4106.9439 5659.3787 12.7399 -110858.0049 6580.0021 0.0000 0.0000 0.0000 -91291.9868 0.0000 -91291.9868 -91291.9868 0.0000 -1421.3900 -1416.3367 389376.0663 -1421.3900 -1416.3367 LINE MINIMIZER BRACKET: DX 1.79711e-05 0.000783729 DU -0.00305138 1.3229 DUDX -19.1239 62.0068 3618.61 PRESSURE: 3278 -1465.23 20.2807 -4.07955 20.2807 -1379.48 46.2066 -4.07955 46.2066 -1419.63 GPRESSURE: 3278 -1457.36 18.0852 -5.97037 18.0056 -1373.17 47.216 -2.83709 47.2047 -1418.43 ENERGY: 3278 3206.9851 4106.9231 5659.3806 12.7429 -110858.0283 6580.0080 0.0000 0.0000 0.0000 -91291.9885 0.0000 -91291.9885 -91291.9885 0.0000 -1421.4472 -1416.3210 389376.0663 -1421.4472 -1416.3210 LINE MINIMIZER BRACKET: DX 2.40363e-06 0.000783729 DU -0.00136569 1.3229 DUDX 51.1447 62.0068 3618.61 PRESSURE: 3279 -1465.25 20.2885 -4.07907 20.2885 -1379.49 46.2053 -4.07907 46.2053 -1419.63 GPRESSURE: 3279 -1457.36 18.0881 -5.96696 18.0082 -1373.18 47.2154 -2.83451 47.2029 -1418.42 ENERGY: 3279 3206.9901 4106.9199 5659.3809 12.7434 -110858.0331 6580.0090 0.0000 0.0000 0.0000 -91291.9899 0.0000 -91291.9899 -91291.9899 0.0000 -1421.4573 -1416.3197 389376.0663 -1421.4573 -1416.3197 LDB: ============= START OF LOAD BALANCING ============== 538.826 LDB: Largest compute 5 load 0.092172 is 3.2% of average load 2.888249 LDB: Average compute 0.008814 is 0.3% of average load 2.888249 LDB: TIME 538.83 LOAD: AVG 2.88825 MAX 3.07064 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 None MEM: 2581.44 MB LDB: TIME 538.833 LOAD: AVG 2.88825 MAX 3.07064 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2581.44 MB LDB: TIME 538.836 LOAD: AVG 2.88825 MAX 2.92455 PROXIES: TOTAL 100 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2581.44 MB LDB: ============== END OF LOAD BALANCING =============== 538.837 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 538.838 LINE MINIMIZER REDUCING GRADIENT FROM 5222.25 TO 5.22225 PRESSURE: 3280 -1460.76 19.0355 -3.01921 19.0355 -1379.06 45.6682 -3.01921 45.6682 -1418.31 GPRESSURE: 3280 -1455.7 16.5024 -5.6735 16.9826 -1372.95 46.0061 -2.27203 45.6584 -1418.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3280 3206.1454 4105.4824 5659.3824 12.8111 -110857.5726 6579.7743 0.0000 0.0000 0.0000 -91293.9771 0.0000 -91293.9771 -91293.9771 0.0000 -1419.3765 -1415.7250 389376.0663 -1419.3765 -1415.7250 PRESSURE: 3281 -1457.35 17.7803 -1.9021 17.7803 -1379.54 45.2247 -1.9021 45.2247 -1417.91 GPRESSURE: 3281 -1454.15 14.8917 -5.33909 15.9338 -1372.64 44.8888 -1.67078 44.1898 -1418.65 ENERGY: 3281 3206.1776 4104.2687 5659.3927 12.8868 -110857.0788 6579.6019 0.0000 0.0000 0.0000 -91294.7509 0.0000 -91294.7509 -91294.7509 0.0000 -1418.2648 -1415.1442 389376.0663 -1418.2648 -1415.1442 PRESSURE: 3282 -1453.56 15.3179 0.526544 15.3179 -1383.55 44.2358 0.526544 44.2358 -1420.03 GPRESSURE: 3282 -1451.2 11.6343 -4.51448 13.8099 -1372.09 42.512 -0.34516 41.0961 -1419.07 ENERGY: 3282 3208.8768 4102.5129 5659.4399 13.0627 -110856.0911 6579.4516 0.0000 0.0000 0.0000 -91292.7473 0.0000 -91292.7473 -91292.7473 0.0000 -1419.0460 -1414.1177 389376.0663 -1419.0460 -1414.1177 LINE MINIMIZER BRACKET: DX 0.000467318 0.000934636 DU -0.773788 2.00364 DUDX -2779.58 -333.322 4588.98 PRESSURE: 3283 -1456.75 17.5513 -1.65469 17.5513 -1379.76 45.1298 -1.65469 45.1298 -1417.94 GPRESSURE: 3283 -1453.81 14.5878 -5.25122 15.7429 -1372.58 44.6581 -1.53222 43.8884 -1418.67 ENERGY: 3283 3206.2893 4104.0529 5659.3959 12.9029 -110856.9660 6579.5751 0.0000 0.0000 0.0000 -91294.7498 0.0000 -91294.7498 -91294.7498 0.0000 -1418.1488 -1415.0197 389376.0663 -1418.1488 -1415.0197 LINE MINIMIZER BRACKET: DX 0.000467318 9.34636e-05 DU -0.773788 0.00106865 DUDX -2779.58 -333.322 156.929 PRESSURE: 3284 -1457.04 17.6743 -1.78383 17.6743 -1379.66 45.1835 -1.78383 45.1835 -1417.91 GPRESSURE: 3284 -1453.97 14.7501 -5.29783 15.846 -1372.63 44.7813 -1.605 44.0502 -1418.65 ENERGY: 3284 3206.2272 4104.1633 5659.3942 12.8946 -110857.0252 6579.5887 0.0000 0.0000 0.0000 -91294.7572 0.0000 -91294.7572 -91294.7572 0.0000 -1418.2047 -1415.0851 389376.0663 -1418.2047 -1415.0851 LINE MINIMIZER BRACKET: DX 4.51819e-05 4.82817e-05 DU -0.00631973 0.00738838 DUDX -333.322 -96.2093 156.929 PRESSURE: 3285 -1456.99 17.6536 -1.75079 17.6536 -1379.68 45.1697 -1.75079 45.1697 -1417.92 GPRESSURE: 3285 -1453.94 14.722 -5.28021 15.8294 -1372.62 44.7541 -1.58249 44.016 -1418.66 ENERGY: 3285 3206.2385 4104.1418 5659.3945 12.8962 -110857.0145 6579.5860 0.0000 0.0000 0.0000 -91294.7576 0.0000 -91294.7576 -91294.7576 0.0000 -1418.1939 -1415.0733 389376.0663 -1418.1939 -1415.0733 LINE MINIMIZER BRACKET: DX 9.31877e-06 3.89629e-05 DU -0.000359069 0.00774745 DUDX -96.2093 -47.3294 156.929 PRESSURE: 3286 -1456.97 17.6417 -1.73402 17.6417 -1379.69 45.1696 -1.73402 45.1696 -1417.92 GPRESSURE: 3286 -1453.93 14.7074 -5.26956 15.8191 -1372.62 44.7484 -1.5705 44.0072 -1418.65 ENERGY: 3286 3206.2433 4104.1328 5659.3947 12.8969 -110857.0123 6579.5849 0.0000 0.0000 0.0000 -91294.7598 0.0000 -91294.7598 -91294.7598 0.0000 -1418.1916 -1415.0703 389376.0663 -1418.1916 -1415.0703 LINE MINIMIZER BRACKET: DX 3.89629e-06 3.50666e-05 DU -0.00218338 0.00993082 DUDX -47.3294 -26.9133 156.929 PRESSURE: 3287 -1456.96 17.6388 -1.72614 17.6388 -1379.7 45.1655 -1.72614 45.1655 -1417.92 GPRESSURE: 3287 -1453.93 14.7019 -5.26779 15.8175 -1372.62 44.7389 -1.56637 43.9949 -1418.66 ENERGY: 3287 3206.2477 4104.1248 5659.3948 12.8975 -110857.0117 6579.5839 0.0000 0.0000 0.0000 -91294.7631 0.0000 -91294.7631 -91294.7631 0.0000 -1418.1911 -1415.0693 389376.0663 -1418.1911 -1415.0693 LINE MINIMIZER BRACKET: DX 3.50666e-06 3.15599e-05 DU -0.00336928 0.0133001 DUDX -26.9133 -8.54489 156.929 PRESSURE: 3288 -1456.94 17.6264 -1.71707 17.6264 -1379.71 45.1588 -1.71707 45.1588 -1417.92 GPRESSURE: 3288 -1453.93 14.6871 -5.26387 15.8066 -1372.62 44.7275 -1.56062 43.9809 -1418.66 ENERGY: 3288 3206.2517 4104.1175 5659.3949 12.8980 -110857.0133 6579.5830 0.0000 0.0000 0.0000 -91294.7682 0.0000 -91294.7682 -91294.7682 0.0000 -1418.1928 -1415.0703 389376.0663 -1418.1928 -1415.0703 LINE MINIMIZER BRACKET: DX 3.15599e-06 2.84039e-05 DU -0.00509266 0.0183928 DUDX -8.54489 8.00099 156.929 PRESSURE: 3289 -1456.94 17.6321 -1.71486 17.6321 -1379.7 45.1632 -1.71486 45.1632 -1417.92 GPRESSURE: 3289 -1453.92 14.693 -5.26112 15.812 -1372.62 44.7324 -1.55812 43.9859 -1418.66 ENERGY: 3289 3206.2513 4104.1183 5659.3949 12.8980 -110857.0097 6579.5831 0.0000 0.0000 0.0000 -91294.7642 0.0000 -91294.7642 -91294.7642 0.0000 -1418.1891 -1415.0667 389376.0663 -1418.1891 -1415.0667 LINE MINIMIZER BRACKET: DX 3.15599e-07 2.84039e-05 DU -0.00400907 0.0183928 DUDX 6.31011 8.00099 156.929 PRESSURE: 3290 -1456.94 17.6264 -1.71707 17.6264 -1379.71 45.1588 -1.71707 45.1588 -1417.92 GPRESSURE: 3290 -1453.93 14.6871 -5.26387 15.8066 -1372.62 44.7275 -1.56062 43.9809 -1418.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3290 3206.2517 4104.1175 5659.3949 12.8980 -110857.0133 6579.5830 0.0000 0.0000 0.0000 -91294.7682 0.0000 -91294.7682 -91294.7682 0.0000 -1418.1928 -1415.0703 389376.0663 -1418.1928 -1415.0703 LINE MINIMIZER REDUCING GRADIENT FROM 5367.33 TO 5.36733 PRESSURE: 3291 -1453.15 16.2995 -3.04608 16.2995 -1373.92 47.1269 -3.04608 47.1269 -1418.23 GPRESSURE: 3291 -1452.52 13.4701 -6.79387 15.2971 -1366.93 45.8341 -2.59026 44.5008 -1418.51 ENERGY: 3291 3206.4622 4102.5035 5659.4074 12.8926 -110857.3251 6579.4330 0.0000 0.0000 0.0000 -91296.6264 0.0000 -91296.6264 -91296.6264 0.0000 -1415.0995 -1412.6492 389376.0663 -1415.0995 -1412.6492 PRESSURE: 3292 -1450.4 14.9356 -4.42415 14.9356 -1369.41 49.075 -4.42415 49.075 -1419.64 GPRESSURE: 3292 -1451.18 12.1944 -8.38767 14.7279 -1361.51 46.924 -3.68423 44.9954 -1418.51 ENERGY: 3292 3207.5550 4101.1064 5659.4304 12.9004 -110857.7583 6579.3474 0.0000 0.0000 0.0000 -91297.4186 0.0000 -91297.4186 -91297.4186 0.0000 -1413.1490 -1410.3955 389376.0663 -1413.1490 -1410.3955 PRESSURE: 3293 -1447.91 12.317 -7.11834 12.317 -1363.47 53.0725 -7.11834 53.0725 -1425.57 GPRESSURE: 3293 -1448.64 9.67365 -11.545 13.6386 -1350.69 49.2042 -5.86246 46.0631 -1418.78 ENERGY: 3293 3212.3943 4098.9633 5659.5076 12.9558 -110858.6280 6579.3763 0.0000 0.0000 0.0000 -91295.4306 0.0000 -91295.4306 -91295.4306 0.0000 -1412.3163 -1406.0356 389376.0663 -1412.3163 -1406.0356 LINE MINIMIZER BRACKET: DX 0.000460783 0.000921566 DU -0.792148 1.98795 DUDX -2876.34 -378.913 4648.76 PRESSURE: 3294 -1449.97 14.6782 -4.73043 14.6782 -1368.66 49.4669 -4.73043 49.4669 -1420.09 GPRESSURE: 3294 -1450.91 11.9525 -8.73815 14.6243 -1360.45 47.1453 -3.93562 45.0964 -1418.56 ENERGY: 3294 3207.8796 4100.8530 5659.4363 12.9036 -110857.8703 6579.3381 0.0000 0.0000 0.0000 -91297.4596 0.0000 -91297.4596 -91297.4596 0.0000 -1412.9066 -1409.9751 389376.0663 -1412.9066 -1409.9751 LINE MINIMIZER BRACKET: DX 9.21566e-05 0.00082941 DU -0.0410485 2.029 DUDX -378.913 121.642 4648.76 PRESSURE: 3295 -1450.02 14.7005 -4.7021 14.7005 -1368.74 49.4238 -4.7021 49.4238 -1420.05 GPRESSURE: 3295 -1450.95 11.9736 -8.70517 14.6298 -1360.56 47.1211 -3.91325 45.0858 -1418.56 ENERGY: 3295 3207.8431 4100.8798 5659.4356 12.9032 -110857.8642 6579.3390 0.0000 0.0000 0.0000 -91297.4634 0.0000 -91297.4634 -91297.4634 0.0000 -1412.9365 -1410.0258 389376.0663 -1412.9365 -1410.0258 LINE MINIMIZER BRACKET: DX 8.22723e-05 9.88437e-06 DU -0.0448149 0.00376634 DUDX -378.913 67.8925 121.642 PRESSURE: 3296 -1450.06 14.7139 -4.67177 14.7139 -1368.8 49.3915 -4.67177 49.3915 -1420.01 GPRESSURE: 3296 -1450.97 11.9857 -8.67124 14.6293 -1360.66 47.1041 -3.8877 45.0791 -1418.56 ENERGY: 3296 3207.8130 4100.9022 5659.4351 12.9029 -110857.8540 6579.3397 0.0000 0.0000 0.0000 -91297.4610 0.0000 -91297.4610 -91297.4610 0.0000 -1412.9567 -1410.0632 389376.0663 -1412.9567 -1410.0632 LINE MINIMIZER BRACKET: DX 8.22723e-06 9.88437e-06 DU -0.00236732 0.00376634 DUDX 23.0955 67.8925 121.642 PRESSURE: 3297 -1450.02 14.7005 -4.7021 14.7005 -1368.74 49.4238 -4.7021 49.4238 -1420.05 GPRESSURE: 3297 -1450.95 11.9736 -8.70517 14.6298 -1360.56 47.1211 -3.91325 45.0858 -1418.56 ENERGY: 3297 3207.8431 4100.8798 5659.4356 12.9032 -110857.8642 6579.3390 0.0000 0.0000 0.0000 -91297.4634 0.0000 -91297.4634 -91297.4634 0.0000 -1412.9365 -1410.0258 389376.0663 -1412.9365 -1410.0258 LINE MINIMIZER REDUCING GRADIENT FROM 5504.87 TO 5.50487 PRESSURE: 3298 -1452.74 14.813 -5.31939 14.813 -1370.8 48.5437 -5.31939 48.5437 -1422.11 GPRESSURE: 3298 -1450.99 13.0971 -8.43994 15.6621 -1361.31 47.0287 -3.53188 44.3801 -1417.31 ENERGY: 3298 3208.9189 4099.8076 5659.5129 12.8810 -110860.0404 6579.4932 0.0000 0.0000 0.0000 -91299.4268 0.0000 -91299.4268 -91299.4268 0.0000 -1415.2161 -1409.8678 389376.0663 -1415.2161 -1409.8678 PRESSURE: 3299 -1456.38 14.9181 -5.91167 14.9181 -1373.77 47.5652 -5.91167 47.5652 -1425.31 GPRESSURE: 3299 -1450.95 14.1723 -8.15539 16.6597 -1361.93 46.8343 -3.13275 43.5557 -1416.2 ENERGY: 3299 3210.8006 4098.9212 5659.6005 12.8710 -110862.1690 6579.7131 0.0000 0.0000 0.0000 -91300.2627 0.0000 -91300.2627 -91300.2627 0.0000 -1418.4898 -1409.6931 389376.0663 -1418.4898 -1409.6931 PRESSURE: 3300 -1467.27 15.3416 -7.1065 15.3416 -1383.34 45.6688 -7.1065 45.6688 -1434.8 GPRESSURE: 3300 -1451.5 16.4311 -7.58105 18.7624 -1363.63 46.477 -2.33938 41.8991 -1414.12 TIMING: 3300 CPU: 540.843, 0.160015/step Wall: 540.843, 0.160015/step, 0.0311139 hours remaining, 2581.675781 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: 3300 3216.9985 4097.7057 5659.8061 12.8871 -110866.7386 6580.3576 0.0000 0.0000 0.0000 -91298.9835 0.0000 -91298.9835 -91298.9835 0.0000 -1428.4710 -1409.7508 389376.0663 -1428.4710 -1409.7508 LINE MINIMIZER BRACKET: DX 0.00044988 0.00089976 DU -0.835929 1.27915 DUDX -3206.94 -895.482 3781.83 PRESSURE: 3301 -1458.12 14.9722 -6.12521 14.9722 -1375.27 47.2298 -6.12521 47.2298 -1426.8 GPRESSURE: 3301 -1450.99 14.5946 -8.02827 17.05 -1362.24 46.7991 -2.96418 43.2727 -1415.77 ENERGY: 3301 3211.7445 4098.6284 5659.6370 12.8703 -110863.0209 6579.8161 0.0000 0.0000 0.0000 -91300.3247 0.0000 -91300.3247 -91300.3247 0.0000 -1420.0630 -1409.6652 389376.0663 -1420.0630 -1409.6652 LINE MINIMIZER BRACKET: DX 0.000173861 0.000725899 DU -0.0619776 1.34113 DUDX -895.482 1.8974 3781.83 LINE MINIMIZER REDUCING GRADIENT FROM 5618.63 TO 5.61863 PRESSURE: 3302 -1458.4 15.747 -6.055 15.747 -1374.84 45.1674 -6.055 45.1674 -1426.67 GPRESSURE: 3302 -1449.44 15.8919 -7.86714 17.6447 -1362.06 46.0115 -2.76238 42.7042 -1415.29 ENERGY: 3302 3211.3801 4098.4486 5659.7124 12.8516 -110864.4365 6579.7825 0.0000 0.0000 0.0000 -91302.2611 0.0000 -91302.2611 -91302.2611 0.0000 -1419.9727 -1408.9297 389376.0663 -1419.9727 -1408.9297 PRESSURE: 3303 -1459.74 16.4373 -5.97299 16.4373 -1375.59 43.0945 -5.97299 43.0945 -1427.61 GPRESSURE: 3303 -1447.92 17.0736 -7.68599 18.1275 -1362 45.1936 -2.54782 42.1004 -1414.89 ENERGY: 3303 3211.9524 4098.4688 5659.7961 12.8370 -110865.8893 6579.8150 0.0000 0.0000 0.0000 -91303.0199 0.0000 -91303.0199 -91303.0199 0.0000 -1420.9823 -1408.2724 389376.0663 -1420.9823 -1408.2724 PRESSURE: 3304 -1465.77 17.9325 -5.71106 17.9325 -1380.39 39.1282 -5.71106 39.1282 -1432.77 GPRESSURE: 3304 -1445.19 19.4465 -7.17754 19.1124 -1362.02 43.6904 -1.98378 40.981 -1414.39 ENERGY: 3304 3215.9204 4099.1084 5659.9882 12.8201 -110868.9135 6580.0860 0.0000 0.0000 0.0000 -91300.9905 0.0000 -91300.9905 -91300.9905 0.0000 -1426.3072 -1407.1966 389376.0663 -1426.3072 -1407.1966 LINE MINIMIZER BRACKET: DX 0.000445605 0.000891211 DU -0.758799 2.02948 DUDX -2994.24 -358.893 4962.24 PRESSURE: 3305 -1460.15 16.6046 -5.95304 16.6046 -1375.88 42.7094 -5.95304 42.7094 -1427.94 GPRESSURE: 3305 -1447.63 17.3354 -7.64552 18.2505 -1362.01 45.0574 -2.49939 42.0056 -1414.83 ENERGY: 3305 3212.1795 4098.4968 5659.8138 12.8346 -110866.1904 6579.8296 0.0000 0.0000 0.0000 -91303.0361 0.0000 -91303.0361 -91303.0361 0.0000 -1421.3221 -1408.1569 389376.0663 -1421.3221 -1408.1569 LINE MINIMIZER BRACKET: DX 8.91211e-05 0.00080209 DU -0.0161184 2.04559 DUDX -358.893 169.866 4962.24 PRESSURE: 3306 -1460.07 16.5624 -5.96562 16.5624 -1375.82 42.7996 -5.96562 42.7996 -1427.87 GPRESSURE: 3306 -1447.72 17.27 -7.66283 18.2183 -1362.02 45.087 -2.51863 42.0253 -1414.86 ENERGY: 3306 3212.1210 4098.4893 5659.8095 12.8352 -110866.1320 6579.8259 0.0000 0.0000 0.0000 -91303.0512 0.0000 -91303.0512 -91303.0512 0.0000 -1421.2503 -1408.1989 389376.0663 -1421.2503 -1408.1989 LINE MINIMIZER BRACKET: DX 6.75392e-05 2.15819e-05 DU -0.0312386 0.0151202 DUDX -358.893 41.7591 169.866 PRESSURE: 3307 -1460.02 16.5557 -5.97086 16.5557 -1375.79 42.8312 -5.97086 42.8312 -1427.84 GPRESSURE: 3307 -1447.73 17.2562 -7.66885 18.2154 -1362.01 45.1 -2.52618 42.0351 -1414.86 ENERGY: 3307 3212.1032 4098.4870 5659.8082 12.8354 -110866.1030 6579.8247 0.0000 0.0000 0.0000 -91303.0445 0.0000 -91303.0445 -91303.0445 0.0000 -1421.2177 -1408.2014 389376.0663 -1421.2177 -1408.2014 LINE MINIMIZER BRACKET: DX 6.75392e-06 2.15819e-05 DU -0.00665638 0.0151202 DUDX 1.68114 41.7591 169.866 PRESSURE: 3308 -1460.07 16.5624 -5.96562 16.5624 -1375.82 42.7996 -5.96562 42.7996 -1427.87 GPRESSURE: 3308 -1447.72 17.27 -7.66282 18.2183 -1362.02 45.087 -2.51863 42.0253 -1414.86 ENERGY: 3308 3212.1210 4098.4893 5659.8095 12.8352 -110866.1320 6579.8259 0.0000 0.0000 0.0000 -91303.0512 0.0000 -91303.0512 -91303.0512 0.0000 -1421.2503 -1408.1989 389376.0663 -1421.2503 -1408.1989 LINE MINIMIZER REDUCING GRADIENT FROM 5458.34 TO 5.45834 PRESSURE: 3309 -1452.31 16.1857 -6.629 16.1857 -1368.6 43.5808 -6.629 43.5808 -1423.52 GPRESSURE: 3309 -1444.54 16.8016 -8.38394 17.1868 -1358.51 45.3986 -3.57145 43.4096 -1414.8 ENERGY: 3309 3210.1957 4098.6241 5659.8452 12.7981 -110865.8953 6579.4851 0.0000 0.0000 0.0000 -91304.9472 0.0000 -91304.9472 -91304.9472 0.0000 -1414.8114 -1405.9506 389376.0663 -1414.8114 -1405.9506 PRESSURE: 3310 -1445.64 15.79 -7.22726 15.79 -1362.48 44.2894 -7.22726 44.2894 -1420.28 GPRESSURE: 3310 -1441.44 16.289 -9.03787 16.1239 -1355.07 45.6264 -4.54794 44.6971 -1414.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3310 3209.0743 4098.9859 5659.8900 12.7690 -110865.7234 6579.2088 0.0000 0.0000 0.0000 -91305.7954 0.0000 -91305.7954 -91305.7954 0.0000 -1409.4672 -1403.7996 389376.0663 -1409.4672 -1403.7996 PRESSURE: 3311 -1435.35 15.0172 -8.38544 15.0172 -1353.42 45.7773 -8.38544 45.7773 -1416.93 GPRESSURE: 3311 -1435.33 15.2252 -10.265 13.9783 -1348.31 46.1088 -6.43875 47.2659 -1415.25 ENERGY: 3311 3209.2442 4100.3905 5660.0071 12.7349 -110865.4133 6578.8574 0.0000 0.0000 0.0000 -91304.1792 0.0000 -91304.1792 -91304.1792 0.0000 -1401.9018 -1399.6297 389376.0663 -1401.9018 -1399.6297 LINE MINIMIZER BRACKET: DX 0.000447876 0.000895752 DU -0.848172 1.6162 DUDX -3069.64 -675.933 4139.83 PRESSURE: 3312 -1443.99 15.7155 -7.39666 15.7155 -1360.97 44.4816 -7.39666 44.4816 -1419.54 GPRESSURE: 3312 -1440.59 16.1793 -9.21626 15.8632 -1354.11 45.6874 -4.82053 45.0419 -1414.89 ENERGY: 3312 3208.9081 4099.1239 5659.9038 12.7625 -110865.6549 6579.1449 0.0000 0.0000 0.0000 -91305.8118 0.0000 -91305.8118 -91305.8118 0.0000 -1408.1679 -1403.1978 389376.0663 -1408.1679 -1403.1978 LINE MINIMIZER BRACKET: DX 0.000122059 0.000773693 DU -0.0164331 1.63263 DUDX -675.933 -22.3043 4139.83 PRESSURE: 3313 -1443.01 15.6317 -7.51073 15.6317 -1360.07 44.5976 -7.51073 44.5976 -1419.19 GPRESSURE: 3313 -1440.09 16.0722 -9.34093 15.6624 -1353.52 45.7186 -4.99998 45.2554 -1414.97 ENERGY: 3313 3208.8336 4099.2200 5659.9129 12.7586 -110865.6530 6579.1070 0.0000 0.0000 0.0000 -91305.8209 0.0000 -91305.8209 -91305.8209 0.0000 -1407.4252 -1402.8592 389376.0663 -1407.4252 -1402.8592 LINE MINIMIZER BRACKET: DX 7.73693e-05 0.000696324 DU -0.00909809 1.64173 DUDX -22.3043 392.177 4139.83 PRESSURE: 3314 -1443.41 15.6782 -7.46424 15.6782 -1360.41 44.5459 -7.46424 44.5459 -1419.34 GPRESSURE: 3314 -1440.3 16.1281 -9.29123 15.7543 -1353.74 45.6997 -4.92868 45.1662 -1414.95 ENERGY: 3314 3208.8594 4099.1822 5659.9094 12.7601 -110865.6623 6579.1213 0.0000 0.0000 0.0000 -91305.8299 0.0000 -91305.8299 -91305.8299 0.0000 -1407.7158 -1402.9973 389376.0663 -1407.7158 -1402.9973 LINE MINIMIZER BRACKET: DX 4.76084e-05 2.97609e-05 DU -0.0180782 0.00898012 DUDX -22.3043 232.784 392.177 PRESSURE: 3315 -1443.52 15.6891 -7.44698 15.6891 -1360.52 44.5329 -7.44698 44.5329 -1419.37 GPRESSURE: 3315 -1440.36 16.1412 -9.27289 15.779 -1353.82 45.6963 -4.90367 45.1425 -1414.93 ENERGY: 3315 3208.8680 4099.1709 5659.9083 12.7605 -110865.6621 6579.1258 0.0000 0.0000 0.0000 -91305.8286 0.0000 -91305.8286 -91305.8286 0.0000 -1407.8020 -1403.0365 389376.0663 -1407.8020 -1403.0365 LINE MINIMIZER BRACKET: DX 9.04673e-06 2.97609e-05 DU -0.0012451 0.00898012 DUDX 184.266 232.784 392.177 PRESSURE: 3316 -1443.41 15.6782 -7.46424 15.6782 -1360.41 44.5459 -7.46424 44.5459 -1419.34 GPRESSURE: 3316 -1440.3 16.1281 -9.29123 15.7543 -1353.74 45.6997 -4.92868 45.1662 -1414.95 ENERGY: 3316 3208.8594 4099.1822 5659.9094 12.7601 -110865.6623 6579.1213 0.0000 0.0000 0.0000 -91305.8299 0.0000 -91305.8299 -91305.8299 0.0000 -1407.7158 -1402.9973 389376.0663 -1407.7158 -1402.9973 LINE MINIMIZER REDUCING GRADIENT FROM 5686.04 TO 5.68604 PRESSURE: 3317 -1441.03 14.5335 -7.02141 14.5335 -1359.13 44.6484 -7.02141 44.6484 -1417.66 GPRESSURE: 3317 -1441.29 15.5513 -8.28618 14.9822 -1354.87 45.0845 -4.69143 45.7523 -1415.92 ENERGY: 3317 3207.6354 4100.0590 5659.9408 12.7622 -110867.0555 6578.9977 0.0000 0.0000 0.0000 -91307.6604 0.0000 -91307.6604 -91307.6604 0.0000 -1405.9393 -1404.0301 389376.0663 -1405.9393 -1404.0301 PRESSURE: 3318 -1439.81 13.5157 -6.6883 13.5157 -1359.04 44.774 -6.6883 44.774 -1417.15 GPRESSURE: 3318 -1442.36 15.0672 -7.36491 14.3061 -1356.1 44.484 -4.54352 46.3378 -1417.01 ENERGY: 3318 3207.3144 4101.1521 5659.9840 12.7812 -110868.5048 6578.9430 0.0000 0.0000 0.0000 -91308.3302 0.0000 -91308.3302 -91308.3302 0.0000 -1405.3317 -1405.1564 389376.0663 -1405.3317 -1405.1564 PRESSURE: 3319 -1441.05 11.5032 -6.04915 11.5032 -1362.37 45.1258 -6.04915 45.1258 -1419.64 GPRESSURE: 3319 -1444.94 14.0148 -5.43311 12.8657 -1358.76 43.3231 -4.1771 47.5258 -1419.57 ENERGY: 3319 3209.3911 4103.9889 5660.1057 12.8693 -110871.6351 6579.0504 0.0000 0.0000 0.0000 -91306.2297 0.0000 -91306.2297 -91306.2297 0.0000 -1407.6853 -1407.7559 389376.0663 -1407.6853 -1407.7559 LINE MINIMIZER BRACKET: DX 0.000428772 0.000857544 DU -0.669782 2.10042 DUDX -2958.02 -217.274 5319.78 PRESSURE: 3320 -1439.72 13.3185 -6.61193 13.3185 -1359.16 44.8108 -6.61193 44.8108 -1417.18 GPRESSURE: 3320 -1442.6 14.9726 -7.16674 14.1719 -1356.35 44.3744 -4.50167 46.4648 -1417.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320 3207.3587 4101.3967 5659.9940 12.7870 -110868.8065 6578.9406 0.0000 0.0000 0.0000 -91308.3295 0.0000 -91308.3295 -91308.3295 0.0000 -1405.3554 -1405.3998 389376.0663 -1405.3554 -1405.3998 LINE MINIMIZER BRACKET: DX 0.000428772 8.57544e-05 DU -0.669782 0.000654598 DUDX -2958.02 -217.274 332.735 PRESSURE: 3321 -1439.76 13.431 -6.64786 13.431 -1359.12 44.7885 -6.64786 44.7885 -1417.18 GPRESSURE: 3321 -1442.48 15.0314 -7.26635 14.2519 -1356.25 44.4276 -4.51906 46.3962 -1417.15 ENERGY: 3321 3207.3313 4101.2691 5659.9888 12.7839 -110868.6662 6578.9415 0.0000 0.0000 0.0000 -91308.3517 0.0000 -91308.3517 -91308.3517 0.0000 -1405.3532 -1405.2897 389376.0663 -1405.3532 -1405.2897 LINE MINIMIZER BRACKET: DX 4.14219e-05 4.43324e-05 DU -0.0215117 0.0221663 DUDX -217.274 48.1226 332.735 PRESSURE: 3322 -1439.77 13.4449 -6.64983 13.4449 -1359.11 44.7786 -6.64983 44.7786 -1417.18 GPRESSURE: 3322 -1442.47 15.0404 -7.27403 14.2631 -1356.22 44.424 -4.51903 46.382 -1417.14 ENERGY: 3322 3207.3292 4101.2573 5659.9883 12.7836 -110868.6526 6578.9416 0.0000 0.0000 0.0000 -91308.3525 0.0000 -91308.3525 -91308.3525 0.0000 -1405.3531 -1405.2788 389376.0663 -1405.3531 -1405.2788 LINE MINIMIZER BRACKET: DX 3.72797e-05 4.14219e-06 DU -0.0223569 0.000845194 DUDX -217.274 21.5437 48.1226 PRESSURE: 3323 -1439.78 13.4562 -6.65264 13.4562 -1359.1 44.7756 -6.65264 44.7756 -1417.19 GPRESSURE: 3323 -1442.47 15.0469 -7.28247 14.2716 -1356.21 44.4277 -4.52058 46.3753 -1417.13 ENERGY: 3323 3207.3274 4101.2467 5659.9879 12.7833 -110868.6427 6578.9417 0.0000 0.0000 0.0000 -91308.3556 0.0000 -91308.3556 -91308.3556 0.0000 -1405.3554 -1405.2712 389376.0663 -1405.3554 -1405.2712 LINE MINIMIZER BRACKET: DX 3.35518e-05 3.72797e-06 DU -0.0254542 0.00309728 DUDX -217.274 -2.33779 21.5437 LINE MINIMIZER REDUCING GRADIENT FROM 4927.51 TO 4.92751 PRESSURE: 3324 -1442.56 13.7222 -6.10363 13.7222 -1360.56 43.9257 -6.10363 43.9257 -1418.64 GPRESSURE: 3324 -1442.84 15.0596 -6.37888 13.9691 -1358.58 43.8509 -3.82808 46.3484 -1417.06 ENERGY: 3324 3207.1993 4102.7115 5660.0287 12.8445 -110871.8798 6578.9593 0.0000 0.0000 0.0000 -91310.1365 0.0000 -91310.1365 -91310.1365 0.0000 -1407.2531 -1406.1617 389376.0663 -1407.2531 -1406.1617 PRESSURE: 3325 -1446.39 14.0417 -5.59398 14.0417 -1363.09 43.0315 -5.59398 43.0315 -1421.16 GPRESSURE: 3325 -1443.37 15.1006 -5.48781 13.7018 -1361.12 43.2221 -3.14992 46.2631 -1417.17 ENERGY: 3325 3207.8715 4104.3489 5660.0780 12.9169 -110875.2510 6579.0356 0.0000 0.0000 0.0000 -91311.0000 0.0000 -91311.0000 -91311.0000 0.0000 -1410.2134 -1407.2177 389376.0663 -1410.2134 -1407.2177 PRESSURE: 3326 -1457.11 14.5803 -4.55783 14.5803 -1370.96 41.3314 -4.55783 41.3314 -1428.86 GPRESSURE: 3326 -1444.79 15.0154 -3.59619 13.0009 -1366.29 42.0443 -1.69603 46.133 -1417.38 ENERGY: 3326 3211.6301 4108.1416 5660.2020 13.0952 -110882.0536 6579.3723 0.0000 0.0000 0.0000 -91309.6123 0.0000 -91309.6123 -91309.6123 0.0000 -1418.9798 -1409.4848 389376.0663 -1418.9798 -1409.4848 LINE MINIMIZER BRACKET: DX 0.000468061 0.000936122 DU -0.863521 1.38773 DUDX -2766.27 -594.072 3796.04 PRESSURE: 3327 -1447.7 14.1164 -5.47866 14.1164 -1364.03 42.7482 -5.47866 42.7482 -1422.08 GPRESSURE: 3327 -1443.57 15.0935 -5.25581 13.6039 -1361.89 43.0151 -2.98333 46.2073 -1417.23 ENERGY: 3327 3208.2115 4104.8492 5660.0937 12.9397 -110876.2540 6579.0685 0.0000 0.0000 0.0000 -91311.0916 0.0000 -91311.0916 -91311.0916 0.0000 -1411.2695 -1407.5636 389376.0663 -1411.2695 -1407.5636 LINE MINIMIZER BRACKET: DX 0.000133909 0.000802212 DU -0.0915271 1.47925 DUDX -594.072 30.0952 3796.04 PRESSURE: 3328 -1447.57 14.115 -5.49045 14.115 -1363.93 42.7759 -5.49045 42.7759 -1421.98 GPRESSURE: 3328 -1443.55 15.1 -5.27995 13.6197 -1361.81 43.0362 -3.00055 46.212 -1417.22 ENERGY: 3328 3208.1745 4104.7985 5660.0921 12.9374 -110876.1505 6579.0650 0.0000 0.0000 0.0000 -91311.0831 0.0000 -91311.0831 -91311.0831 0.0000 -1411.1573 -1407.5254 389376.0663 -1411.1573 -1407.5254 LINE MINIMIZER BRACKET: DX 1.33909e-05 0.000802212 DU -0.00848971 1.47925 DUDX -32.3361 30.0952 3796.04 PRESSURE: 3329 -1447.69 14.1163 -5.47888 14.1163 -1364.02 42.7526 -5.47888 42.7526 -1422.07 GPRESSURE: 3329 -1443.57 15.094 -5.25737 13.6052 -1361.89 43.0187 -2.98406 46.2096 -1417.23 ENERGY: 3329 3208.2078 4104.8441 5660.0935 12.9394 -110876.2453 6579.0681 0.0000 0.0000 0.0000 -91311.0924 0.0000 -91311.0924 -91311.0924 0.0000 -1411.2600 -1407.5614 389376.0663 -1411.2600 -1407.5614 LINE MINIMIZER BRACKET: DX 1.20518e-05 1.33909e-06 DU -0.00932501 0.000835299 DUDX -32.3361 23.8855 30.0952 PRESSURE: 3330 -1447.68 14.1161 -5.48022 14.1161 -1364.01 42.7558 -5.48022 42.7558 -1422.06 GPRESSURE: 3330 -1443.57 15.0945 -5.2599 13.6068 -1361.88 43.0213 -2.98583 46.2109 -1417.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3330 3208.2044 4104.8395 5660.0934 12.9392 -110876.2352 6579.0678 0.0000 0.0000 0.0000 -91311.0909 0.0000 -91311.0909 -91311.0909 0.0000 -1411.2490 -1407.5572 389376.0663 -1411.2490 -1407.5572 LINE MINIMIZER BRACKET: DX 1.20518e-06 1.33909e-06 DU -0.00152941 0.000835299 DUDX 18.2607 23.8855 30.0952 PRESSURE: 3331 -1447.69 14.1163 -5.47888 14.1163 -1364.02 42.7526 -5.47888 42.7526 -1422.07 GPRESSURE: 3331 -1443.57 15.094 -5.25736 13.6052 -1361.89 43.0187 -2.98407 46.2096 -1417.23 ENERGY: 3331 3208.2078 4104.8441 5660.0935 12.9394 -110876.2453 6579.0681 0.0000 0.0000 0.0000 -91311.0924 0.0000 -91311.0924 -91311.0924 0.0000 -1411.2600 -1407.5614 389376.0663 -1411.2600 -1407.5614 LINE MINIMIZER REDUCING GRADIENT FROM 5332.08 TO 5.33208 PRESSURE: 3332 -1448.21 14.2678 -5.55783 14.2678 -1364.22 42.6283 -5.55783 42.6283 -1423.2 GPRESSURE: 3332 -1442.18 14.669 -5.36337 12.4946 -1362.44 42.4936 -2.77635 45.8148 -1417.3 ENERGY: 3332 3207.6681 4106.2704 5660.1303 12.9869 -110878.7544 6578.7287 0.0000 0.0000 0.0000 -91312.9700 0.0000 -91312.9700 -91312.9700 0.0000 -1411.8796 -1407.3087 389376.0663 -1411.8796 -1407.3087 PRESSURE: 3333 -1449.76 14.3725 -5.60484 14.3725 -1365.51 42.4851 -5.60484 42.4851 -1425.3 GPRESSURE: 3333 -1440.84 14.1828 -5.40189 11.3315 -1363.11 41.9335 -2.50879 45.3809 -1417.39 ENERGY: 3333 3207.9365 4107.9063 5660.1738 13.0389 -110881.2894 6578.4557 0.0000 0.0000 0.0000 -91313.7783 0.0000 -91313.7783 -91313.7783 0.0000 -1413.5230 -1407.1164 389376.0663 -1413.5230 -1407.1164 PRESSURE: 3334 -1455.84 14.5639 -5.78106 14.5639 -1370.94 42.2042 -5.78106 42.2042 -1432.86 GPRESSURE: 3334 -1438.23 13.1505 -5.41785 8.96144 -1364.42 40.7821 -1.93025 44.4562 -1418.06 ENERGY: 3334 3210.9082 4111.8065 5660.2807 13.1560 -110886.4360 6578.1191 0.0000 0.0000 0.0000 -91312.1655 0.0000 -91312.1655 -91312.1655 0.0000 -1419.8779 -1406.9061 389376.0663 -1419.8779 -1406.9061 LINE MINIMIZER BRACKET: DX 0.000445153 0.000890306 DU -0.808296 1.61272 DUDX -2964.97 -586.197 4222.62 PRESSURE: 3335 -1450.26 14.3898 -5.65334 14.3898 -1365.96 42.4379 -5.65334 42.4379 -1426.05 GPRESSURE: 3335 -1440.49 14.0559 -5.44233 11.0381 -1363.26 41.7833 -2.47257 45.26 -1417.5 ENERGY: 3335 3208.1253 4108.3381 5660.1854 13.0522 -110881.9231 6578.3993 0.0000 0.0000 0.0000 -91313.8227 0.0000 -91313.8227 -91313.8227 0.0000 -1414.0904 -1407.0871 389376.0663 -1414.0904 -1407.0871 LINE MINIMIZER BRACKET: DX 0.000108836 0.00078147 DU -0.0444789 1.6572 DUDX -586.197 -2.59821 4222.62 LINE MINIMIZER REDUCING GRADIENT FROM 6061.26 TO 6.06126 PRESSURE: 3336 -1445.82 13.9424 -4.95348 13.9424 -1364.04 42.8416 -4.95348 42.8416 -1424.17 GPRESSURE: 3336 -1438.75 13.9514 -4.99894 10.5324 -1361.67 41.467 -1.98295 44.8967 -1418.27 ENERGY: 3336 3206.9059 4108.8048 5660.2133 13.0395 -110882.6100 6577.9255 0.0000 0.0000 0.0000 -91315.7211 0.0000 -91315.7211 -91315.7211 0.0000 -1411.3432 -1406.2299 389376.0663 -1411.3432 -1406.2299 PRESSURE: 3337 -1442.48 13.5819 -4.29609 13.5819 -1363.45 43.2236 -4.29609 43.2236 -1423.46 GPRESSURE: 3337 -1437 13.9137 -4.56008 10.1077 -1360.3 41.1076 -1.50046 44.4843 -1419.13 ENERGY: 3337 3206.6103 4109.4888 5660.2498 13.0335 -110883.3692 6577.5358 0.0000 0.0000 0.0000 -91316.4510 0.0000 -91316.4510 -91316.4510 0.0000 -1409.7970 -1405.4781 389376.0663 -1409.7970 -1405.4781 PRESSURE: 3338 -1439.39 12.8598 -2.9544 12.8598 -1365.68 43.9974 -2.9544 43.9974 -1425.47 GPRESSURE: 3338 -1433.76 13.8074 -3.51964 9.22759 -1357.63 40.3491 -0.377535 43.5895 -1421.06 ENERGY: 3338 3208.7995 4111.5102 5660.3491 13.0416 -110884.9818 6577.0225 0.0000 0.0000 0.0000 -91314.2588 0.0000 -91314.2588 -91314.2588 0.0000 -1410.1812 -1404.1513 389376.0663 -1410.1812 -1404.1513 LINE MINIMIZER BRACKET: DX 0.000416891 0.000833781 DU -0.729881 2.19219 DUDX -3187.92 -298.953 5540.1 PRESSURE: 3339 -1441.97 13.5273 -4.16573 13.5273 -1363.47 43.2941 -4.16573 43.2941 -1423.43 GPRESSURE: 3339 -1436.68 13.9224 -4.47118 10.0364 -1360.03 41.0263 -1.39969 44.3927 -1419.28 ENERGY: 3339 3206.6622 4109.6517 5660.2582 13.0331 -110883.5202 6577.4683 0.0000 0.0000 0.0000 -91316.4466 0.0000 -91316.4466 -91316.4466 0.0000 -1409.6222 -1405.3305 389376.0663 -1409.6222 -1405.3305 LINE MINIMIZER BRACKET: DX 0.000416891 8.33781e-05 DU -0.729881 0.00430504 DUDX -3187.92 -298.953 281.111 PRESSURE: 3340 -1442.27 13.5705 -4.22685 13.5705 -1363.46 43.2632 -4.22685 43.2632 -1423.45 GPRESSURE: 3340 -1436.88 13.9298 -4.50867 10.0892 -1360.19 41.0816 -1.44451 44.4557 -1419.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3340 3206.6279 4109.5572 5660.2533 13.0333 -110883.4448 6577.5066 0.0000 0.0000 0.0000 -91316.4664 0.0000 -91316.4664 -91316.4664 0.0000 -1409.7280 -1405.4265 389376.0663 -1409.7280 -1405.4265 LINE MINIMIZER BRACKET: DX 3.55493e-05 4.78288e-05 DU -0.0154344 0.0197394 DUDX -298.953 -51.8083 281.111 PRESSURE: 3341 -1442.25 13.5643 -4.22103 13.5643 -1363.46 43.2685 -4.22103 43.2685 -1423.46 GPRESSURE: 3341 -1436.87 13.9267 -4.50485 10.0822 -1360.17 41.0795 -1.44005 44.4511 -1419.23 ENERGY: 3341 3206.6308 4109.5665 5660.2538 13.0333 -110883.4586 6577.5027 0.0000 0.0000 0.0000 -91316.4714 0.0000 -91316.4714 -91316.4714 0.0000 -1409.7230 -1405.4233 389376.0663 -1409.7230 -1405.4233 LINE MINIMIZER BRACKET: DX 4.78288e-06 4.3046e-05 DU -0.00503715 0.0247766 DUDX -51.8083 -18.556 281.111 PRESSURE: 3342 -1442.23 13.5595 -4.21447 13.5595 -1363.46 43.2675 -4.21447 43.2675 -1423.45 GPRESSURE: 3342 -1436.86 13.9255 -4.50001 10.0768 -1360.16 41.071 -1.43506 44.4418 -1419.23 ENERGY: 3342 3206.6335 4109.5749 5660.2543 13.0332 -110883.4681 6577.4993 0.0000 0.0000 0.0000 -91316.4729 0.0000 -91316.4729 -91316.4729 0.0000 -1409.7157 -1405.4173 389376.0663 -1409.7157 -1405.4173 LINE MINIMIZER BRACKET: DX 4.3046e-06 3.87414e-05 DU -0.00150898 0.0262855 DUDX -18.556 11.4017 281.111 PRESSURE: 3343 -1442.23 13.5602 -4.21644 13.5602 -1363.46 43.2666 -4.21644 43.2666 -1423.45 GPRESSURE: 3343 -1436.86 13.9258 -4.50182 10.0777 -1360.16 41.0709 -1.43694 44.442 -1419.23 ENERGY: 3343 3206.6332 4109.5741 5660.2542 13.0332 -110883.4663 6577.4996 0.0000 0.0000 0.0000 -91316.4719 0.0000 -91316.4719 -91316.4719 0.0000 -1409.7155 -1405.4170 389376.0663 -1409.7155 -1405.4170 LINE MINIMIZER BRACKET: DX 4.3046e-07 3.87414e-05 DU -0.0010253 0.0262855 DUDX 8.40986 11.4017 281.111 PRESSURE: 3344 -1442.23 13.5595 -4.21447 13.5595 -1363.46 43.2675 -4.21447 43.2675 -1423.45 GPRESSURE: 3344 -1436.86 13.9255 -4.50001 10.0769 -1360.16 41.071 -1.43506 44.4418 -1419.23 ENERGY: 3344 3206.6335 4109.5749 5660.2543 13.0332 -110883.4681 6577.4993 0.0000 0.0000 0.0000 -91316.4729 0.0000 -91316.4729 -91316.4729 0.0000 -1409.7157 -1405.4173 389376.0663 -1409.7157 -1405.4173 LINE MINIMIZER REDUCING GRADIENT FROM 4866.37 TO 4.86637 PRESSURE: 3345 -1434.72 13.6789 -3.41021 13.6789 -1359.33 43.4562 -3.41021 43.4562 -1418.55 GPRESSURE: 3345 -1434.58 14.2794 -3.92241 10.6784 -1358.61 41.6478 -1.28164 44.8325 -1418.86 ENERGY: 3345 3205.5092 4108.5946 5660.3016 12.9869 -110883.0226 6577.4480 0.0000 0.0000 0.0000 -91318.1824 0.0000 -91318.1824 -91318.1824 0.0000 -1404.2018 -1404.0143 389376.0663 -1404.2018 -1404.0143 PRESSURE: 3346 -1428.36 13.7342 -2.5335 13.7342 -1356.19 43.7026 -2.5335 43.7026 -1414.76 GPRESSURE: 3346 -1432.54 14.5637 -3.24343 11.2157 -1357.17 42.2721 -1.02711 45.2665 -1418.72 ENERGY: 3346 3205.0628 4107.7809 5660.3570 12.9501 -110882.7598 6577.4687 0.0000 0.0000 0.0000 -91319.1404 0.0000 -91319.1404 -91319.1404 0.0000 -1399.7724 -1402.8074 389376.0663 -1399.7724 -1402.8074 PRESSURE: 3347 -1418.51 13.8571 -0.770743 13.8571 -1352.71 44.0479 -0.770743 44.0479 -1409.62 GPRESSURE: 3347 -1428.64 15.1409 -1.77991 12.2972 -1354.4 43.3503 -0.428222 45.938 -1418.24 ENERGY: 3347 3206.2057 4106.6542 5660.4916 12.9054 -110882.2227 6577.7348 0.0000 0.0000 0.0000 -91318.2310 0.0000 -91318.2310 -91318.2310 0.0000 -1393.6099 -1400.4271 389376.0663 -1393.6099 -1400.4271 LINE MINIMIZER BRACKET: DX 0.00046238 0.000924761 DU -0.957972 0.909334 DUDX -2913.39 -953.953 2995.7 PRESSURE: 3348 -1425.55 13.7981 -2.09327 13.7981 -1354.97 43.7989 -2.09327 43.7989 -1413.19 GPRESSURE: 3348 -1431.52 14.7418 -2.8883 11.5162 -1356.46 42.5496 -0.887941 45.4513 -1418.62 ENERGY: 3348 3205.0922 4107.4416 5660.3872 12.9355 -110882.6122 6577.5059 0.0000 0.0000 0.0000 -91319.2499 0.0000 -91319.2499 -91319.2499 0.0000 -1397.9050 -1402.2017 389376.0663 -1397.9050 -1402.2017 LINE MINIMIZER BRACKET: DX 0.000227686 0.000697075 DU -0.109508 1.01884 DUDX -953.953 14.1706 2995.7 PRESSURE: 3349 -1425.82 13.8004 -2.14069 13.8004 -1355.07 43.7913 -2.14069 43.7913 -1413.33 GPRESSURE: 3349 -1431.62 14.7317 -2.92723 11.4954 -1356.52 42.5248 -0.905129 45.4353 -1418.62 ENERGY: 3349 3205.0818 4107.4737 5660.3840 12.9368 -110882.6184 6577.5014 0.0000 0.0000 0.0000 -91319.2406 0.0000 -91319.2406 -91319.2406 0.0000 -1398.0734 -1402.2537 389376.0663 -1398.0734 -1402.2537 LINE MINIMIZER BRACKET: DX 2.27686e-05 0.000697075 DU -0.0092582 1.01884 DUDX -82.6974 14.1706 2995.7 PRESSURE: 3350 -1425.57 13.7962 -2.10133 13.7962 -1354.99 43.7973 -2.10133 43.7973 -1413.2 GPRESSURE: 3350 -1431.53 14.7386 -2.8956 11.5122 -1356.47 42.5465 -0.893166 45.4489 -1418.61 TIMING: 3350 CPU: 549.072, 0.164566/step Wall: 549.072, 0.164566/step, 0.0297132 hours remaining, 2581.242188 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: 3350 3205.0911 4107.4447 5660.3868 12.9356 -110882.6122 6577.5055 0.0000 0.0000 0.0000 -91319.2485 0.0000 -91319.2485 -91319.2485 0.0000 -1397.9211 -1402.2063 389376.0663 -1397.9211 -1402.2063 LINE MINIMIZER BRACKET: DX 2.27686e-06 0.000697075 DU -0.0014405 1.01884 DUDX 4.5028 14.1706 2995.7 PRESSURE: 3351 -1425.55 13.7981 -2.09327 13.7981 -1354.97 43.7989 -2.09327 43.7989 -1413.19 GPRESSURE: 3351 -1431.52 14.7418 -2.88829 11.5162 -1356.46 42.5496 -0.887943 45.4513 -1418.62 ENERGY: 3351 3205.0922 4107.4416 5660.3872 12.9355 -110882.6122 6577.5059 0.0000 0.0000 0.0000 -91319.2499 0.0000 -91319.2499 -91319.2499 0.0000 -1397.9050 -1402.2017 389376.0663 -1397.9050 -1402.2017 LINE MINIMIZER REDUCING GRADIENT FROM 5304.12 TO 5.30412 PRESSURE: 3352 -1425.63 13.101 -1.88899 13.101 -1354.44 43.5765 -1.88899 43.5765 -1414.47 GPRESSURE: 3352 -1430.94 13.8073 -2.25412 10.5855 -1355.6 42.406 -0.664502 45.5554 -1418.72 ENERGY: 3352 3205.4007 4106.6411 5660.4477 12.9281 -110884.0055 6577.5884 0.0000 0.0000 0.0000 -91320.9994 0.0000 -91320.9994 -91320.9994 0.0000 -1398.1813 -1401.7525 389376.0663 -1398.1813 -1401.7525 PRESSURE: 3353 -1426.68 12.3696 -1.71169 12.3696 -1354.79 43.3613 -1.71169 43.3613 -1416.77 GPRESSURE: 3353 -1430.36 12.8382 -1.61025 9.61989 -1354.65 42.2663 -0.438056 45.6533 -1418.88 ENERGY: 3353 3206.6540 4106.0500 5660.5169 12.9304 -110885.3482 6577.7517 0.0000 0.0000 0.0000 -91321.4453 0.0000 -91321.4453 -91321.4453 0.0000 -1399.4120 -1401.2976 389376.0663 -1399.4120 -1401.2976 PRESSURE: 3354 -1432 10.8745 -1.38308 10.8745 -1358.75 42.8868 -1.38308 42.8868 -1424.46 GPRESSURE: 3354 -1429.47 10.8527 -0.245004 7.65911 -1353.13 41.9314 0.0855908 45.776 -1419.48 ENERGY: 3354 3212.0040 4105.4954 5660.6809 12.9642 -110888.2192 6578.3311 0.0000 0.0000 0.0000 -91318.7435 0.0000 -91318.7435 -91318.7435 0.0000 -1405.0686 -1400.6924 389376.0663 -1405.0686 -1400.6924 LINE MINIMIZER BRACKET: DX 0.000439039 0.000878078 DU -0.445862 2.70179 DUDX -2522.95 269.315 5901.96 PRESSURE: 3355 -1426.54 12.4645 -1.74946 12.4645 -1354.66 43.3748 -1.74946 43.3748 -1416.46 GPRESSURE: 3355 -1430.43 12.9582 -1.70038 9.73718 -1354.71 42.2725 -0.480218 45.6361 -1418.84 ENERGY: 3355 3206.4783 4106.1021 5660.5092 12.9297 -110885.1904 6577.7307 0.0000 0.0000 0.0000 -91321.4403 0.0000 -91321.4403 -91321.4403 0.0000 -1399.2189 -1401.3261 389376.0663 -1399.2189 -1401.3261 LINE MINIMIZER BRACKET: DX 4.60128e-05 0.000878078 DU -0.00495769 2.70179 DUDX -24.1203 269.315 5901.96 PRESSURE: 3356 -1426.63 12.4089 -1.73207 12.4089 -1354.75 43.3566 -1.73207 43.3566 -1416.65 GPRESSURE: 3356 -1430.38 12.8856 -1.64947 9.66649 -1354.67 42.2592 -0.460323 45.6379 -1418.86 ENERGY: 3356 3206.5901 4106.0683 5660.5141 12.9301 -110885.2890 6577.7441 0.0000 0.0000 0.0000 -91321.4423 0.0000 -91321.4423 -91321.4423 0.0000 -1399.3389 -1401.3048 389376.0663 -1399.3389 -1401.3048 LINE MINIMIZER BRACKET: DX 1.64323e-05 0.000878078 DU -0.00303434 2.70179 DUDX 164.433 269.315 5901.96 PRESSURE: 3357 -1426.68 12.3696 -1.71169 12.3696 -1354.79 43.3613 -1.71169 43.3613 -1416.77 GPRESSURE: 3357 -1430.36 12.8382 -1.61025 9.61989 -1354.65 42.2663 -0.438048 45.6533 -1418.88 ENERGY: 3357 3206.6540 4106.0500 5660.5169 12.9304 -110885.3482 6577.7517 0.0000 0.0000 0.0000 -91321.4453 0.0000 -91321.4453 -91321.4453 0.0000 -1399.4120 -1401.2976 389376.0663 -1399.4120 -1401.2976 LINE MINIMIZER REDUCING GRADIENT FROM 5244.97 TO 5.24497 PRESSURE: 3358 -1429.09 12.4058 -1.5551 12.4058 -1354.33 44.2591 -1.5551 44.2591 -1420.29 GPRESSURE: 3358 -1428.83 12.6211 -0.681355 9.03973 -1350.65 42.5819 0.0637496 46.6322 -1417.72 ENERGY: 3358 3208.0463 4105.1724 5660.5412 12.9491 -110887.6472 6577.7091 0.0000 0.0000 0.0000 -91323.2290 0.0000 -91323.2290 -91323.2290 0.0000 -1401.2376 -1399.0652 389376.0663 -1401.2376 -1399.0652 PRESSURE: 3359 -1432.44 12.3994 -1.41956 12.3994 -1354.95 45.1464 -1.41956 45.1464 -1424.62 GPRESSURE: 3359 -1427.24 12.3688 0.256025 8.42371 -1346.71 42.8852 0.572759 47.6008 -1416.37 ENERGY: 3359 3210.2153 4104.4802 5660.5731 12.9733 -110889.8703 6577.7514 0.0000 0.0000 0.0000 -91323.8769 0.0000 -91323.8769 -91323.8769 0.0000 -1404.0035 -1396.7734 389376.0663 -1404.0035 -1396.7734 PRESSURE: 3360 -1442.61 12.4476 -1.09889 12.4476 -1359.37 46.8923 -1.09889 46.8923 -1436.45 GPRESSURE: 3360 -1424.5 11.9306 2.25538 7.27427 -1338.98 43.4642 1.706 49.4894 -1413.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3360 3216.8962 4103.6517 5660.6600 13.0380 -110894.5478 6578.1013 0.0000 0.0000 0.0000 -91322.2006 0.0000 -91322.2006 -91322.2006 0.0000 -1412.8085 -1392.4550 389376.0663 -1412.8085 -1392.4550 LINE MINIMIZER BRACKET: DX 0.00042914 0.00085828 DU -0.647869 1.67633 DUDX -2849.47 -440.989 4430.34 PRESSURE: 3361 -1433.28 12.415 -1.41178 12.415 -1355.24 45.2827 -1.41178 45.2827 -1425.61 GPRESSURE: 3361 -1426.97 12.3361 0.424273 8.31779 -1345.97 42.9054 0.658671 47.7517 -1416.1 ENERGY: 3361 3210.7426 4104.3640 5660.5804 12.9788 -110890.3483 6577.7703 0.0000 0.0000 0.0000 -91323.9122 0.0000 -91323.9122 -91323.9122 0.0000 -1404.7117 -1396.3498 389376.0663 -1404.7117 -1396.3498 LINE MINIMIZER BRACKET: DX 8.5828e-05 0.000772452 DU -0.0353039 1.71164 DUDX -440.989 42.9345 4430.34 PRESSURE: 3362 -1433.19 12.4218 -1.40574 12.4218 -1355.2 45.2766 -1.40574 45.2766 -1425.51 GPRESSURE: 3362 -1427 12.3479 0.413859 8.33696 -1346.04 42.9109 0.657084 47.7443 -1416.13 ENERGY: 3362 3210.6884 4104.3753 5660.5797 12.9782 -110890.2965 6577.7682 0.0000 0.0000 0.0000 -91323.9066 0.0000 -91323.9066 -91323.9066 0.0000 -1404.6350 -1396.3880 389376.0663 -1404.6350 -1396.3880 LINE MINIMIZER BRACKET: DX 8.5828e-06 0.000772452 DU -0.00564028 1.71164 DUDX -5.58055 42.9345 4430.34 PRESSURE: 3363 -1433.27 12.4199 -1.41135 12.4199 -1355.24 45.2811 -1.41135 45.2811 -1425.6 GPRESSURE: 3363 -1426.97 12.3414 0.423273 8.32388 -1345.98 42.905 0.658216 47.7499 -1416.1 ENERGY: 3363 3210.7371 4104.3652 5660.5804 12.9787 -110890.3419 6577.7701 0.0000 0.0000 0.0000 -91323.9104 0.0000 -91323.9104 -91323.9104 0.0000 -1404.7028 -1396.3526 389376.0663 -1404.7028 -1396.3526 LINE MINIMIZER BRACKET: DX 8.5828e-07 0.000772452 DU -0.00178035 1.71164 DUDX 38.1005 42.9345 4430.34 PRESSURE: 3364 -1433.28 12.4151 -1.41178 12.4151 -1355.24 45.2827 -1.41178 45.2827 -1425.61 GPRESSURE: 3364 -1426.97 12.3361 0.424268 8.31779 -1345.97 42.9053 0.658672 47.7517 -1416.1 ENERGY: 3364 3210.7426 4104.3640 5660.5804 12.9788 -110890.3483 6577.7703 0.0000 0.0000 0.0000 -91323.9122 0.0000 -91323.9122 -91323.9122 0.0000 -1404.7117 -1396.3498 389376.0663 -1404.7117 -1396.3498 LINE MINIMIZER REDUCING GRADIENT FROM 4806.39 TO 4.80639 PRESSURE: 3365 -1430.88 13.4196 -1.82578 13.4196 -1353.92 46.2001 -1.82578 46.2001 -1422.85 GPRESSURE: 3365 -1426.02 13.4685 0.345147 9.01068 -1344.52 43.9241 0.120951 48.9088 -1413.61 ENERGY: 3365 3210.7870 4102.8639 5660.5670 12.9904 -110890.7123 6577.9386 0.0000 0.0000 0.0000 -91325.5654 0.0000 -91325.5654 -91325.5654 0.0000 -1402.5482 -1394.7151 389376.0663 -1402.5482 -1394.7151 PRESSURE: 3366 -1429.5 14.452 -2.14845 14.452 -1353.6 47.0803 -2.14845 47.0803 -1421.1 GPRESSURE: 3366 -1425.2 14.6414 0.363712 9.74243 -1343.16 44.9116 -0.311373 50.0317 -1411.28 ENERGY: 3366 3211.5557 4101.5519 5660.5609 13.0082 -110891.1879 6578.1805 0.0000 0.0000 0.0000 -91326.3307 0.0000 -91326.3307 -91326.3307 0.0000 -1401.3981 -1393.2114 389376.0663 -1401.3981 -1393.2114 PRESSURE: 3367 -1429.45 16.3118 -2.84114 16.3118 -1355.82 48.837 -2.84114 48.837 -1420.34 GPRESSURE: 3367 -1423.65 16.7967 0.397159 11.0245 -1340.61 46.9113 -1.1917 52.2839 -1406.76 ENERGY: 3367 3215.2703 4099.4926 5660.5708 13.0623 -110892.2079 6578.8926 0.0000 0.0000 0.0000 -91324.9193 0.0000 -91324.9193 -91324.9193 0.0000 -1401.8711 -1390.3374 389376.0663 -1401.8711 -1390.3374 LINE MINIMIZER BRACKET: DX 0.000455676 0.000911351 DU -0.76527 1.41144 DUDX -2666.57 -518.992 3803.31 PRESSURE: 3368 -1429.27 14.7004 -2.26044 14.7004 -1353.66 47.3198 -2.26044 47.3198 -1420.78 GPRESSURE: 3368 -1424.97 14.924 0.338341 9.91739 -1342.82 45.1798 -0.450412 50.3338 -1410.68 ENERGY: 3368 3211.8625 4101.2522 5660.5605 13.0136 -110891.2928 6578.2529 0.0000 0.0000 0.0000 -91326.3510 0.0000 -91326.3510 -91326.3510 0.0000 -1401.2367 -1392.8236 389376.0663 -1401.2367 -1392.8236 LINE MINIMIZER BRACKET: DX 0.000114373 0.000796978 DU -0.0203267 1.43177 DUDX -518.992 21.339 3803.31 PRESSURE: 3369 -1429.3 14.676 -2.25174 14.676 -1353.66 47.2991 -2.25174 47.2991 -1420.81 GPRESSURE: 3369 -1425 14.8961 0.338821 9.89945 -1342.86 45.1561 -0.438703 50.3059 -1410.74 ENERGY: 3369 3211.8297 4101.2816 5660.5606 13.0131 -110891.2865 6578.2455 0.0000 0.0000 0.0000 -91326.3561 0.0000 -91326.3561 -91326.3561 0.0000 -1401.2545 -1392.8666 389376.0663 -1401.2545 -1392.8666 LINE MINIMIZER BRACKET: DX 0.000102936 1.14373e-05 DU -0.0253781 0.00505144 DUDX -518.992 -32.7394 21.339 PRESSURE: 3370 -1429.29 14.6777 -2.25314 14.6777 -1353.66 47.301 -2.25314 47.301 -1420.81 GPRESSURE: 3370 -1425 14.8983 0.338268 9.9005 -1342.86 45.1583 -0.440325 50.3085 -1410.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370 3211.8330 4101.2787 5660.5606 13.0131 -110891.2882 6578.2462 0.0000 0.0000 0.0000 -91326.3567 0.0000 -91326.3567 -91326.3567 0.0000 -1401.2538 -1392.8633 389376.0663 -1401.2538 -1392.8633 LINE MINIMIZER BRACKET: DX 1.14373e-06 1.02936e-05 DU -0.000597503 0.00564894 DUDX -32.7394 -27.328 21.339 PRESSURE: 3371 -1429.29 14.6794 -2.25316 14.6794 -1353.67 47.3021 -2.25316 47.3021 -1420.8 GPRESSURE: 3371 -1425 14.9002 0.338967 9.90156 -1342.86 45.1596 -0.440403 50.3101 -1410.73 ENERGY: 3371 3211.8359 4101.2760 5660.5605 13.0132 -110891.2898 6578.2469 0.0000 0.0000 0.0000 -91326.3573 0.0000 -91326.3573 -91326.3573 0.0000 -1401.2532 -1392.8605 389376.0663 -1401.2532 -1392.8605 LINE MINIMIZER BRACKET: DX 1.02936e-06 9.26422e-06 DU -0.000588956 0.0062379 DUDX -27.328 -22.474 21.339 PRESSURE: 3372 -1429.29 14.682 -2.25337 14.682 -1353.66 47.3065 -2.25337 47.3065 -1420.8 GPRESSURE: 3372 -1424.99 14.9031 0.339358 9.90358 -1342.85 45.1641 -0.440889 50.3154 -1410.72 ENERGY: 3372 3211.8386 4101.2736 5660.5605 13.0132 -110891.2892 6578.2475 0.0000 0.0000 0.0000 -91326.3557 0.0000 -91326.3557 -91326.3557 0.0000 -1401.2506 -1392.8558 389376.0663 -1401.2506 -1392.8558 LINE MINIMIZER BRACKET: DX 1.02936e-06 9.26422e-07 DU -0.000588956 0.0015198 DUDX -27.328 -22.474 -18.1038 PRESSURE: 3373 -1429.29 14.6794 -2.25316 14.6794 -1353.67 47.3021 -2.25316 47.3021 -1420.8 GPRESSURE: 3373 -1425 14.9002 0.338967 9.90156 -1342.86 45.1596 -0.440403 50.3101 -1410.73 ENERGY: 3373 3211.8359 4101.2760 5660.5605 13.0132 -110891.2898 6578.2469 0.0000 0.0000 0.0000 -91326.3573 0.0000 -91326.3573 -91326.3573 0.0000 -1401.2532 -1392.8605 389376.0663 -1401.2532 -1392.8605 LINE MINIMIZER REDUCING GRADIENT FROM 5131.56 TO 5.13156 PRESSURE: 3374 -1426.38 13.7556 -2.42305 13.7556 -1353.68 46.1657 -2.42305 46.1657 -1417.67 GPRESSURE: 3374 -1425.34 14.6091 0.203061 9.19812 -1345.78 44.5623 -1.11669 49.4684 -1410.46 ENERGY: 3374 3210.4459 4100.4514 5660.5572 13.0392 -110891.1989 6578.6687 0.0000 0.0000 0.0000 -91328.0365 0.0000 -91328.0365 -91328.0365 0.0000 -1399.2419 -1393.8590 389376.0663 -1399.2419 -1393.8590 PRESSURE: 3375 -1424.53 12.7208 -2.55042 12.7208 -1354.77 44.9955 -2.55042 44.9955 -1415.55 GPRESSURE: 3375 -1425.83 14.2245 0.119092 8.3925 -1348.84 43.9468 -1.74277 48.6012 -1410.31 ENERGY: 3375 3209.9565 4099.8236 5660.5633 13.0764 -110891.1907 6579.1673 0.0000 0.0000 0.0000 -91328.6035 0.0000 -91328.6035 -91328.6035 0.0000 -1398.2820 -1394.9893 389376.0663 -1398.2820 -1394.9893 PRESSURE: 3376 -1423.62 10.8009 -2.82642 10.8009 -1359.76 42.5582 -2.82642 42.5582 -1414.03 GPRESSURE: 3376 -1426.85 13.6355 -0.0419875 6.9673 -1354.89 42.6534 -2.98067 46.7877 -1410.02 ENERGY: 3376 3211.6814 4099.1584 5660.6037 13.1839 -110891.0440 6580.4029 0.0000 0.0000 0.0000 -91326.0137 0.0000 -91326.0137 -91326.0137 0.0000 -1399.1368 -1397.2520 389376.0663 -1399.1368 -1397.2520 LINE MINIMIZER BRACKET: DX 0.000440487 0.000880974 DU -0.566983 2.58977 DUDX -2471.74 193.823 5545.39 PRESSURE: 3377 -1424.68 12.8309 -2.52763 12.8309 -1354.63 45.1246 -2.52763 45.1246 -1415.72 GPRESSURE: 3377 -1425.78 14.2679 0.137986 8.48022 -1348.54 44.0199 -1.66992 48.6997 -1410.33 ENERGY: 3377 3209.9649 4099.8775 5660.5623 13.0722 -110891.2020 6579.1140 0.0000 0.0000 0.0000 -91328.6111 0.0000 -91328.6111 -91328.6111 0.0000 -1398.3447 -1394.8850 389376.0663 -1398.3447 -1394.8850 LINE MINIMIZER BRACKET: DX 0.000396438 4.40487e-05 DU -0.57454 0.00755748 DUDX -2471.74 -72.883 193.823 PRESSURE: 3378 -1424.66 12.8129 -2.53725 12.8129 -1354.67 45.1101 -2.53725 45.1101 -1415.7 GPRESSURE: 3378 -1425.8 14.2598 0.128789 8.46607 -1348.6 44.0137 -1.68697 48.6899 -1410.33 ENERGY: 3378 3209.9631 4099.8694 5660.5624 13.0728 -110891.2095 6579.1219 0.0000 0.0000 0.0000 -91328.6199 0.0000 -91328.6199 -91328.6199 0.0000 -1398.3439 -1394.9097 389376.0663 -1398.3439 -1394.9097 LINE MINIMIZER BRACKET: DX 6.56647e-06 3.74822e-05 DU -0.00880262 0.0163601 DUDX -72.883 -33.1464 193.823 PRESSURE: 3379 -1424.64 12.8049 -2.53842 12.8049 -1354.68 45.0988 -2.53842 45.0988 -1415.67 GPRESSURE: 3379 -1425.79 14.2576 0.127847 8.45981 -1348.63 44.0072 -1.69242 48.6809 -1410.31 ENERGY: 3379 3209.9622 4099.8647 5660.5625 13.0732 -110891.2009 6579.1264 0.0000 0.0000 0.0000 -91328.6119 0.0000 -91328.6119 -91328.6119 0.0000 -1398.3307 -1394.9108 389376.0663 -1398.3307 -1394.9108 LINE MINIMIZER BRACKET: DX 6.56647e-06 3.74822e-06 DU -0.00880262 0.00794401 DUDX -72.883 -33.1464 -10.4715 PRESSURE: 3380 -1424.66 12.8129 -2.53725 12.8129 -1354.67 45.1101 -2.53725 45.1101 -1415.7 GPRESSURE: 3380 -1425.8 14.2598 0.128793 8.46606 -1348.6 44.0137 -1.68698 48.6899 -1410.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3380 3209.9631 4099.8694 5660.5624 13.0728 -110891.2095 6579.1219 0.0000 0.0000 0.0000 -91328.6199 0.0000 -91328.6199 -91328.6199 0.0000 -1398.3439 -1394.9097 389376.0663 -1398.3439 -1394.9097 LINE MINIMIZER REDUCING GRADIENT FROM 5019.19 TO 5.01919 PRESSURE: 3381 -1423.57 12.5326 -1.58211 12.5326 -1352.69 44.7733 -1.58211 44.7733 -1415.92 GPRESSURE: 3381 -1424.23 14.0749 1.08148 8.11 -1348.18 43.4524 -1.59663 48.0148 -1410.57 ENERGY: 3381 3208.9719 4100.2359 5660.5735 13.1052 -110892.7417 6579.4762 0.0000 0.0000 0.0000 -91330.3790 0.0000 -91330.3790 -91330.3790 0.0000 -1397.3900 -1394.3242 389376.0663 -1397.3900 -1394.3242 PRESSURE: 3382 -1423.35 12.1974 -0.642785 12.1974 -1351.55 44.4178 -0.642785 44.4178 -1417.13 GPRESSURE: 3382 -1422.64 13.8479 2.02928 7.72168 -1347.66 42.8927 -1.51638 47.3371 -1410.93 ENERGY: 3382 3208.6508 4100.7644 5660.5933 13.1493 -110894.2572 6579.9050 0.0000 0.0000 0.0000 -91331.1944 0.0000 -91331.1944 -91331.1944 0.0000 -1397.3439 -1393.7432 389376.0663 -1397.3439 -1393.7432 PRESSURE: 3383 -1425.93 11.5018 1.25636 11.5018 -1352.54 43.639 1.25636 43.639 -1422.37 GPRESSURE: 3383 -1419.81 13.4264 3.96575 6.96582 -1347.06 41.7708 -1.32849 45.959 -1411.81 ENERGY: 3383 3210.0222 4102.3069 5660.6593 13.2726 -110897.5480 6580.9931 0.0000 0.0000 0.0000 -91330.2939 0.0000 -91330.2939 -91330.2939 0.0000 -1400.2796 -1392.8946 389376.0663 -1400.2796 -1392.8946 LINE MINIMIZER BRACKET: DX 0.000443427 0.000886855 DU -0.815364 0.900525 DUDX -2982.13 -940.961 3163.55 PRESSURE: 3384 -1423.6 12.0565 -0.172049 12.0565 -1351.43 44.2506 -0.172049 44.2506 -1418 GPRESSURE: 3384 -1421.92 13.7705 2.50572 7.56154 -1347.5 42.6331 -1.46164 47.0186 -1411.08 ENERGY: 3384 3208.7351 4101.0762 5660.6060 13.1747 -110895.0161 6580.1383 0.0000 0.0000 0.0000 -91331.2857 0.0000 -91331.2857 -91331.2857 0.0000 -1397.6804 -1393.5010 389376.0663 -1397.6804 -1393.5010 LINE MINIMIZER BRACKET: DX 0.000213276 0.000673579 DU -0.0913463 0.991871 DUDX -940.961 42.9275 3163.55 PRESSURE: 3385 -1423.56 12.0533 -0.226622 12.0533 -1351.42 44.2581 -0.226622 44.2581 -1417.9 GPRESSURE: 3385 -1421.98 13.7608 2.45023 7.56 -1347.5 42.6486 -1.47441 47.0408 -1411.06 ENERGY: 3385 3208.7197 4101.0434 5660.6046 13.1720 -110894.9273 6580.1142 0.0000 0.0000 0.0000 -91331.2733 0.0000 -91331.2733 -91331.2733 0.0000 -1397.6243 -1393.5126 389376.0663 -1397.6243 -1393.5126 LINE MINIMIZER BRACKET: DX 2.13276e-05 0.000673579 DU -0.0124015 0.991871 DUDX -55.6384 42.9275 3163.55 PRESSURE: 3386 -1423.6 12.0586 -0.177713 12.0586 -1351.43 44.254 -0.177713 44.254 -1417.99 GPRESSURE: 3386 -1421.92 13.772 2.50005 7.56363 -1347.5 42.6374 -1.46352 47.0233 -1411.08 ENERGY: 3386 3208.7335 4101.0729 5660.6059 13.1744 -110895.0055 6580.1359 0.0000 0.0000 0.0000 -91331.2828 0.0000 -91331.2828 -91331.2828 0.0000 -1397.6730 -1393.5004 389376.0663 -1397.6730 -1393.5004 LINE MINIMIZER BRACKET: DX 2.13276e-06 0.000673579 DU -0.00290583 0.991871 DUDX 33.0837 42.9275 3163.55 PRESSURE: 3387 -1423.6 12.0565 -0.172049 12.0565 -1351.43 44.2506 -0.172049 44.2506 -1418 GPRESSURE: 3387 -1421.92 13.7705 2.50573 7.56154 -1347.5 42.6331 -1.46165 47.0186 -1411.08 ENERGY: 3387 3208.7351 4101.0762 5660.6060 13.1747 -110895.0161 6580.1383 0.0000 0.0000 0.0000 -91331.2857 0.0000 -91331.2857 -91331.2857 0.0000 -1397.6804 -1393.5010 389376.0663 -1397.6804 -1393.5010 LINE MINIMIZER REDUCING GRADIENT FROM 5694.15 TO 5.69415 PRESSURE: 3388 -1428.35 13.7303 0.254425 13.7303 -1352.2 46.0737 0.254425 46.0737 -1422.08 GPRESSURE: 3388 -1422.74 14.4843 2.8622 8.5279 -1346.17 43.8025 -1.9372 47.9652 -1412.82 ENERGY: 3388 3209.1037 4102.1252 5660.6264 13.1719 -110898.7402 6580.5991 0.0000 0.0000 0.0000 -91333.1139 0.0000 -91333.1139 -91333.1139 0.0000 -1400.8750 -1393.9132 389376.0663 -1400.8750 -1393.9132 PRESSURE: 3389 -1434.19 15.3958 0.720003 15.3958 -1353.99 47.8787 0.720003 47.8787 -1427.22 GPRESSURE: 3389 -1423.64 15.2049 3.25396 9.49124 -1344.77 44.9862 -2.37859 48.9151 -1414.62 ENERGY: 3389 3210.3007 4103.3655 5660.6554 13.1756 -110902.4605 6581.1453 0.0000 0.0000 0.0000 -91333.8180 0.0000 -91333.8180 -91333.8180 0.0000 -1405.1348 -1394.3438 389376.0663 -1405.1348 -1394.3438 PRESSURE: 3390 -1449.07 18.6563 1.68978 18.6563 -1360.91 51.3934 1.68978 51.3934 -1440.79 GPRESSURE: 3390 -1425.56 16.6092 4.06892 11.3798 -1342.04 47.3451 -3.22345 50.7908 -1418.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3390 3215.1900 4106.4211 5660.7386 13.2028 -110909.9726 6582.5030 0.0000 0.0000 0.0000 -91331.9170 0.0000 -91331.9170 -91331.9170 0.0000 -1416.9264 -1395.3467 389376.0663 -1416.9264 -1395.3467 LINE MINIMIZER BRACKET: DX 0.000411025 0.000822049 DU -0.704097 1.90101 DUDX -3044.63 -383.977 4979.96 PRESSURE: 3391 -1435.48 15.7257 0.803131 15.7257 -1354.5 48.2436 0.803131 48.2436 -1428.4 GPRESSURE: 3391 -1423.82 15.3473 3.32036 9.68256 -1344.51 45.2315 -2.47667 49.1099 -1415 ENERGY: 3391 3210.6397 4103.6365 5660.6622 13.1772 -110903.2168 6581.2650 0.0000 0.0000 0.0000 -91333.8362 0.0000 -91333.8362 -91333.8362 0.0000 -1406.1270 -1394.4444 389376.0663 -1406.1270 -1394.4444 LINE MINIMIZER BRACKET: DX 8.22049e-05 0.000739845 DU -0.0181876 1.9192 DUDX -383.977 149.256 4979.96 PRESSURE: 3392 -1435.22 15.6683 0.790276 15.6683 -1354.38 48.1699 0.790276 48.1699 -1428.15 GPRESSURE: 3392 -1423.79 15.3285 3.31099 9.65149 -1344.55 45.1817 -2.45244 49.0701 -1414.92 ENERGY: 3392 3210.5687 4103.5813 5660.6608 13.1768 -110903.0594 6581.2406 0.0000 0.0000 0.0000 -91333.8312 0.0000 -91333.8312 -91333.8312 0.0000 -1405.9188 -1394.4188 389376.0663 -1405.9188 -1394.4188 LINE MINIMIZER BRACKET: DX 1.6558e-05 0.000739845 DU -0.00503943 1.9192 DUDX 41.7683 149.256 4979.96 PRESSURE: 3393 -1435.48 15.7257 0.803131 15.7257 -1354.5 48.2436 0.803131 48.2436 -1428.4 GPRESSURE: 3393 -1423.82 15.3473 3.32037 9.68256 -1344.51 45.2315 -2.47667 49.1099 -1415 ENERGY: 3393 3210.6397 4103.6365 5660.6622 13.1772 -110903.2168 6581.2650 0.0000 0.0000 0.0000 -91333.8362 0.0000 -91333.8362 -91333.8362 0.0000 -1406.1270 -1394.4444 389376.0663 -1406.1270 -1394.4444 LINE MINIMIZER REDUCING GRADIENT FROM 5027.88 TO 5.02788 PRESSURE: 3394 -1437.95 15.663 0.931082 15.663 -1356.38 49.0428 0.931082 49.0428 -1429.91 GPRESSURE: 3394 -1425.4 14.8477 3.32453 9.73779 -1345.26 46.1182 -2.53729 49.5968 -1418.06 ENERGY: 3394 3210.5016 4104.7906 5660.6800 13.1180 -110906.3064 6581.8042 0.0000 0.0000 0.0000 -91335.4120 0.0000 -91335.4120 -91335.4120 0.0000 -1408.0789 -1396.2366 389376.0663 -1408.0789 -1396.2366 PRESSURE: 3395 -1441.45 15.5909 1.07231 15.5909 -1359.42 49.7782 1.07231 49.7782 -1432.55 GPRESSURE: 3395 -1427.07 14.3584 3.33349 9.7958 -1346.17 46.9641 -2.59369 50.0462 -1421.32 ENERGY: 3395 3211.1965 4106.1306 5660.7053 13.0656 -110909.5342 6582.4229 0.0000 0.0000 0.0000 -91336.0133 0.0000 -91336.0133 -91336.0133 0.0000 -1411.1391 -1398.1899 389376.0663 -1411.1391 -1398.1899 PRESSURE: 3396 -1451.45 15.406 1.40064 15.406 -1368.46 51.262 1.40064 51.262 -1440.66 GPRESSURE: 3396 -1430.63 13.3588 3.39007 9.90547 -1348.01 48.7348 -2.68367 51.0178 -1427.94 ENERGY: 3396 3215.0900 4109.3689 5660.7781 12.9811 -110916.0105 6583.9071 0.0000 0.0000 0.0000 -91333.8853 0.0000 -91333.8853 -91333.8853 0.0000 -1420.1892 -1402.1922 389376.0663 -1420.1892 -1402.1922 LINE MINIMIZER BRACKET: DX 0.000431911 0.000863823 DU -0.601384 2.12807 DUDX -2519.57 -3.72571 5056.75 PRESSURE: 3397 -1442.31 15.5804 1.11679 15.5804 -1360.14 49.937 1.11679 49.937 -1433.14 GPRESSURE: 3397 -1427.45 14.2653 3.35345 9.8124 -1346.35 47.1475 -2.58999 50.1507 -1421.94 ENERGY: 3397 3211.4355 4106.4209 5660.7112 13.0560 -110910.1747 6582.5564 0.0000 0.0000 0.0000 -91335.9948 0.0000 -91335.9948 -91335.9948 0.0000 -1411.8626 -1398.5795 389376.0663 -1411.8626 -1398.5795 LINE MINIMIZER BRACKET: DX 0.000431911 8.63823e-05 DU -0.601384 0.0185436 DUDX -2519.57 -3.72571 500.335 PRESSURE: 3398 -1441.53 15.5835 1.07831 15.5835 -1359.49 49.7923 1.07831 49.7923 -1432.6 GPRESSURE: 3398 -1427.1 14.3429 3.33742 9.79126 -1346.19 46.9806 -2.59201 50.0544 -1421.38 ENERGY: 3398 3211.2189 4106.1593 5660.7058 13.0647 -110909.5946 6582.4361 0.0000 0.0000 0.0000 -91336.0098 0.0000 -91336.0098 -91336.0098 0.0000 -1411.2061 -1398.2253 389376.0663 -1411.2061 -1398.2253 LINE MINIMIZER BRACKET: DX 0.000431911 8.63823e-06 DU -0.601384 0.00350679 DUDX -2519.57 -3.72571 46.6497 PRESSURE: 3399 -1441.46 15.5893 1.07239 15.5893 -1359.43 49.7816 1.07239 49.7816 -1432.55 GPRESSURE: 3399 -1427.08 14.3559 3.33339 9.79443 -1346.18 46.968 -2.59429 50.0491 -1421.33 ENERGY: 3399 3211.1987 4106.1334 5660.7053 13.0655 -110909.5396 6582.4243 0.0000 0.0000 0.0000 -91336.0124 0.0000 -91336.0124 -91336.0124 0.0000 -1411.1452 -1398.1929 389376.0663 -1411.1452 -1398.1929 LINE MINIMIZER BRACKET: DX 0.000431911 8.63823e-07 DU -0.601384 0.000973071 DUDX -2519.57 -3.72571 1.30818 LINE MINIMIZER REDUCING GRADIENT FROM 4802.65 TO 4.80265 PRESSURE: 3400 -1434.6 16.093 2.16268 16.093 -1353.43 49.3973 2.16268 49.3973 -1426.94 GPRESSURE: 3400 -1424.78 15.0739 4.73976 11.1644 -1343.88 47.0946 -1.07054 49.9763 -1420.4 TIMING: 3400 CPU: 557.053, 0.159619/step Wall: 557.053, 0.159619/step, 0.0266032 hours remaining, 2581.332031 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: 3400 3209.3550 4107.0093 5660.7326 13.0240 -110910.8015 6582.9327 0.0000 0.0000 0.0000 -91337.7479 0.0000 -91337.7479 -91337.7479 0.0000 -1404.9882 -1396.3551 389376.0663 -1404.9882 -1396.3551 PRESSURE: 3401 -1428.55 16.5706 3.24743 16.5706 -1348.31 49.0516 3.24743 49.0516 -1422.06 GPRESSURE: 3401 -1422.45 15.7784 6.13223 12.5184 -1341.55 47.2718 0.438589 49.9518 -1419.37 ENERGY: 3401 3208.2237 4108.0463 5660.7682 12.9943 -110911.9830 6583.5164 0.0000 0.0000 0.0000 -91338.4340 0.0000 -91338.4340 -91338.4340 0.0000 -1399.6440 -1394.4564 389376.0663 -1399.6440 -1394.4564 PRESSURE: 3402 -1419.28 17.633 5.53984 17.633 -1341.11 48.3933 5.53984 48.3933 -1415.12 GPRESSURE: 3402 -1418.04 17.3138 9.02278 15.3699 -1337.15 47.7137 3.54155 49.9722 -1417.57 ENERGY: 3402 3208.0993 4110.6036 5660.8647 12.9705 -110914.5561 6584.9173 0.0000 0.0000 0.0000 -91337.1007 0.0000 -91337.1007 -91337.1007 0.0000 -1391.8357 -1390.9202 389376.0663 -1391.8357 -1390.9202 LINE MINIMIZER BRACKET: DX 0.000444591 0.000889182 DU -0.686101 1.33332 DUDX -2689.85 -573.062 3680.07 PRESSURE: 3403 -1427.08 16.7138 3.54995 16.7138 -1347.08 48.9171 3.54995 48.9171 -1420.89 GPRESSURE: 3403 -1421.85 15.9874 6.52141 12.9041 -1340.92 47.2858 0.855945 49.9118 -1419.11 ENERGY: 3403 3208.0366 4108.3614 5660.7795 12.9882 -110912.3348 6583.6913 0.0000 0.0000 0.0000 -91338.4776 0.0000 -91338.4776 -91338.4776 0.0000 -1398.3484 -1393.9596 389376.0663 -1398.3484 -1393.9596 LINE MINIMIZER BRACKET: DX 0.00012293 0.000766253 DU -0.0435896 1.37691 DUDX -573.062 12.8596 3680.07 PRESSURE: 3404 -1427.24 16.6915 3.52514 16.6915 -1347.23 48.9287 3.52514 48.9287 -1421 GPRESSURE: 3404 -1421.93 15.9583 6.48761 12.8585 -1341.01 47.2832 0.820099 49.9143 -1419.13 ENERGY: 3404 3208.0529 4108.3294 5660.7784 12.9888 -110912.3135 6583.6736 0.0000 0.0000 0.0000 -91338.4905 0.0000 -91338.4905 -91338.4905 0.0000 -1398.4887 -1394.0228 389376.0663 -1398.4887 -1394.0228 LINE MINIMIZER BRACKET: DX 0.000110637 1.2293e-05 DU -0.0564438 0.0128543 DUDX -573.062 -45.7888 12.8596 PRESSURE: 3405 -1427.22 16.6918 3.52559 16.6918 -1347.22 48.9278 3.52559 48.9278 -1420.99 GPRESSURE: 3405 -1421.92 15.9591 6.48919 12.8613 -1341 47.2837 0.821531 49.9141 -1419.13 ENERGY: 3405 3208.0513 4108.3326 5660.7785 12.9887 -110912.3176 6583.6753 0.0000 0.0000 0.0000 -91338.4912 0.0000 -91338.4912 -91338.4912 0.0000 -1398.4767 -1394.0185 389376.0663 -1398.4767 -1394.0185 LINE MINIMIZER BRACKET: DX 1.2293e-06 1.10637e-05 DU -0.000757759 0.013612 DUDX -45.7888 -39.905 12.8596 PRESSURE: 3406 -1427.21 16.6925 3.52778 16.6925 -1347.21 48.9264 3.52778 48.9264 -1420.98 GPRESSURE: 3406 -1421.92 15.9604 6.49232 12.8641 -1341 47.2836 0.824705 49.9135 -1419.13 ENERGY: 3406 3208.0498 4108.3355 5660.7786 12.9887 -110912.3219 6583.6769 0.0000 0.0000 0.0000 -91338.4925 0.0000 -91338.4925 -91338.4925 0.0000 -1398.4663 -1394.0152 389376.0663 -1398.4663 -1394.0152 LINE MINIMIZER BRACKET: DX 1.10637e-06 9.95731e-06 DU -0.00121852 0.0148306 DUDX -39.905 -34.626 12.8596 PRESSURE: 3407 -1427.19 16.6933 3.52687 16.6933 -1347.19 48.9241 3.52687 48.9241 -1420.97 GPRESSURE: 3407 -1421.91 15.9617 6.49196 12.8667 -1340.99 47.2824 0.824898 49.9122 -1419.13 ENERGY: 3407 3208.0484 4108.3381 5660.7787 12.9886 -110912.3213 6583.6784 0.0000 0.0000 0.0000 -91338.4891 0.0000 -91338.4891 -91338.4891 0.0000 -1398.4526 -1394.0077 389376.0663 -1398.4526 -1394.0077 LINE MINIMIZER BRACKET: DX 1.10637e-06 9.95731e-07 DU -0.00121852 0.00338545 DUDX -39.905 -34.626 -29.8565 PRESSURE: 3408 -1427.21 16.6925 3.52778 16.6925 -1347.21 48.9264 3.52778 48.9264 -1420.98 GPRESSURE: 3408 -1421.92 15.9604 6.49232 12.8641 -1341 47.2836 0.824705 49.9135 -1419.13 ENERGY: 3408 3208.0498 4108.3355 5660.7786 12.9887 -110912.3219 6583.6769 0.0000 0.0000 0.0000 -91338.4925 0.0000 -91338.4925 -91338.4925 0.0000 -1398.4663 -1394.0152 389376.0663 -1398.4663 -1394.0152 LINE MINIMIZER REDUCING GRADIENT FROM 5413.54 TO 5.41354 PRESSURE: 3409 -1421.49 19.4522 3.71376 19.4522 -1338.18 48.9388 3.71376 48.9388 -1415.02 GPRESSURE: 3409 -1421.14 18.4757 7.16359 16.1792 -1337.08 47.5114 1.34917 50.0035 -1416.16 ENERGY: 3409 3206.2770 4109.0379 5660.8238 13.0035 -110913.7398 6584.3783 0.0000 0.0000 0.0000 -91340.2193 0.0000 -91340.2193 -91340.2193 0.0000 -1391.5630 -1391.4594 389376.0663 -1391.5630 -1391.4594 PRESSURE: 3410 -1416.85 22.1816 3.87247 22.1816 -1330.23 48.8642 3.87247 48.8642 -1410.12 GPRESSURE: 3410 -1420.48 20.9655 7.80228 19.467 -1333.2 47.6653 1.83734 50.0205 -1413.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3410 3205.3041 4109.9214 5660.8791 13.0317 -110915.2400 6585.1687 0.0000 0.0000 0.0000 -91340.9349 0.0000 -91340.9349 -91340.9349 0.0000 -1385.7321 -1389.0044 389376.0663 -1385.7321 -1389.0044 PRESSURE: 3411 -1410.26 27.5852 4.25271 27.5852 -1317.36 48.7452 4.25271 48.7452 -1403.2 GPRESSURE: 3411 -1418.99 25.9099 9.12369 26.0068 -1325.41 48.0486 2.86028 50.1075 -1407.71 ENERGY: 3411 3205.7617 4112.2319 5661.0201 13.1285 -110918.1449 6587.0265 0.0000 0.0000 0.0000 -91338.9762 0.0000 -91338.9762 -91338.9762 0.0000 -1376.9406 -1384.0368 389376.0663 -1376.9406 -1384.0368 LINE MINIMIZER BRACKET: DX 0.000417747 0.000835494 DU -0.715596 1.95867 DUDX -2880.14 -340.136 4771.33 PRESSURE: 3412 -1416.02 22.7159 3.9036 22.7159 -1328.75 48.8628 3.9036 48.8628 -1409.27 GPRESSURE: 3412 -1420.34 21.4538 7.92856 20.1134 -1332.42 47.7106 1.93375 50.0379 -1412.77 ENERGY: 3412 3205.2056 4110.1199 5660.8914 13.0390 -110915.5346 6585.3376 0.0000 0.0000 0.0000 -91340.9411 0.0000 -91340.9411 -91340.9411 0.0000 -1384.6792 -1388.5084 389376.0663 -1384.6792 -1388.5084 LINE MINIMIZER BRACKET: DX 8.35494e-05 0.000751945 DU -0.00623475 1.9649 DUDX -340.136 168.958 4771.33 PRESSURE: 3413 -1416.3 22.5425 3.89134 22.5425 -1329.26 48.859 3.89134 48.859 -1409.54 GPRESSURE: 3413 -1420.38 21.2959 7.8839 19.9019 -1332.68 47.6912 1.89818 50.0281 -1412.95 ENERGY: 3413 3205.2361 4110.0502 5660.8871 13.0364 -110915.4246 6585.2786 0.0000 0.0000 0.0000 -91340.9362 0.0000 -91340.9362 -91340.9362 0.0000 -1385.0322 -1388.6723 389376.0663 -1385.0322 -1388.6723 LINE MINIMIZER BRACKET: DX 2.89767e-05 0.000751945 DU -0.00496018 1.9649 DUDX -7.57191 168.958 4771.33 PRESSURE: 3414 -1416.1 22.6719 3.8989 22.6719 -1328.89 48.8586 3.8989 48.8586 -1409.35 GPRESSURE: 3414 -1420.36 21.4141 7.91592 20.06 -1332.49 47.7025 1.92378 50.0321 -1412.83 ENERGY: 3414 3205.2128 4110.1025 5660.8903 13.0383 -110915.5168 6585.3229 0.0000 0.0000 0.0000 -91340.9499 0.0000 -91340.9499 -91340.9499 0.0000 -1384.7760 -1388.5586 389376.0663 -1384.7760 -1388.5586 LINE MINIMIZER BRACKET: DX 2.17798e-05 7.19688e-06 DU -0.0137494 0.0087892 DUDX -7.57191 125.137 168.958 PRESSURE: 3415 -1416.11 22.6604 3.89835 22.6604 -1328.91 48.858 3.89835 48.858 -1409.36 GPRESSURE: 3415 -1420.35 21.4035 7.91258 20.0458 -1332.5 47.7005 1.92137 50.0311 -1412.83 ENERGY: 3415 3205.2151 4110.0972 5660.8900 13.0381 -110915.4989 6585.3185 0.0000 0.0000 0.0000 -91340.9399 0.0000 -91340.9399 -91340.9399 0.0000 -1384.7928 -1388.5614 389376.0663 -1384.7928 -1388.5614 LINE MINIMIZER BRACKET: DX 2.17798e-06 7.19688e-06 DU -0.00997377 0.0087892 DUDX 111.891 125.137 168.958 PRESSURE: 3416 -1416.1 22.6719 3.8989 22.6719 -1328.89 48.8586 3.8989 48.8586 -1409.35 GPRESSURE: 3416 -1420.36 21.4141 7.9159 20.06 -1332.49 47.7025 1.92378 50.0321 -1412.83 ENERGY: 3416 3205.2128 4110.1025 5660.8903 13.0383 -110915.5168 6585.3229 0.0000 0.0000 0.0000 -91340.9499 0.0000 -91340.9499 -91340.9499 0.0000 -1384.7760 -1388.5586 389376.0663 -1384.7760 -1388.5586 LINE MINIMIZER REDUCING GRADIENT FROM 5014.75 TO 5.01475 PRESSURE: 3417 -1414.4 23.1204 2.82194 23.1204 -1324.94 49.7805 2.82194 49.7805 -1407.61 GPRESSURE: 3417 -1419.08 21.4125 6.50599 20.833 -1329.73 48.5346 0.628897 50.6289 -1411.78 ENERGY: 3417 3205.4672 4110.3008 5660.9234 13.0628 -110918.4689 6586.1663 0.0000 0.0000 0.0000 -91342.5484 0.0000 -91342.5484 -91342.5484 0.0000 -1382.3170 -1386.8614 389376.0663 -1382.3170 -1386.8614 PRESSURE: 3418 -1413.58 23.6164 1.66578 23.6164 -1321.97 50.6875 1.66578 50.6875 -1406.8 GPRESSURE: 3418 -1417.75 21.4598 5.00893 21.6531 -1326.97 49.3545 -0.746911 51.2182 -1410.76 ENERGY: 3418 3206.4651 4110.6632 5660.9639 13.0933 -110921.4085 6587.0981 0.0000 0.0000 0.0000 -91343.1249 0.0000 -91343.1249 -91343.1249 0.0000 -1380.7803 -1385.1589 389376.0663 -1380.7803 -1385.1589 PRESSURE: 3419 -1414.89 24.6909 -0.634455 24.6909 -1319.24 52.5862 -0.634455 52.5862 -1408.19 GPRESSURE: 3419 -1415.33 21.65 2.0204 23.3868 -1321.72 51.1211 -3.51703 52.5033 -1409.02 ENERGY: 3419 3210.6983 4111.8806 5661.0668 13.1722 -110927.5605 6589.2367 0.0000 0.0000 0.0000 -91341.5058 0.0000 -91341.5058 -91341.5058 0.0000 -1380.7762 -1382.0237 389376.0663 -1380.7762 -1382.0237 LINE MINIMIZER BRACKET: DX 0.000425738 0.000851477 DU -0.576538 1.61912 DUDX -2730.57 -436.507 4184.82 PRESSURE: 3420 -1413.56 23.7132 1.43996 23.7132 -1321.49 50.8861 1.43996 50.8861 -1406.77 GPRESSURE: 3420 -1417.53 21.4686 4.71613 21.8139 -1326.42 49.5385 -1.01923 51.3554 -1410.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3420 3206.7541 4110.7554 5660.9728 13.1001 -110922.0200 6587.2952 0.0000 0.0000 0.0000 -91343.1424 0.0000 -91343.1424 -91343.1424 0.0000 -1380.6085 -1384.8415 389376.0663 -1380.6085 -1384.8415 LINE MINIMIZER BRACKET: DX 8.51477e-05 0.000766329 DU -0.0175049 1.63663 DUDX -436.507 23.4987 4184.82 PRESSURE: 3421 -1413.57 23.7095 1.4615 23.7095 -1321.53 50.8637 1.4615 50.8637 -1406.78 GPRESSURE: 3421 -1417.56 21.4739 4.74395 21.8039 -1326.46 49.5178 -0.992594 51.3396 -1410.6 ENERGY: 3421 3206.7238 4110.7459 5660.9719 13.0994 -110921.9609 6587.2753 0.0000 0.0000 0.0000 -91343.1445 0.0000 -91343.1445 -91343.1445 0.0000 -1380.6260 -1384.8748 389376.0663 -1380.6260 -1384.8748 LINE MINIMIZER BRACKET: DX 7.66329e-05 8.51477e-06 DU -0.0195888 0.00208394 DUDX -436.507 -22.5489 23.4987 PRESSURE: 3422 -1413.56 23.7064 1.45757 23.7064 -1321.53 50.8665 1.45757 50.8665 -1406.77 GPRESSURE: 3422 -1417.55 21.47 4.73938 21.8012 -1326.46 49.5206 -0.996874 51.3418 -1410.6 ENERGY: 3422 3206.7268 4110.7468 5660.9720 13.0995 -110921.9645 6587.2773 0.0000 0.0000 0.0000 -91343.1421 0.0000 -91343.1421 -91343.1421 0.0000 -1380.6220 -1384.8692 389376.0663 -1380.6220 -1384.8692 LINE MINIMIZER BRACKET: DX 7.66329e-05 8.51477e-07 DU -0.0195888 0.00245787 DUDX -436.507 -22.5489 -17.9427 PRESSURE: 3423 -1413.57 23.7095 1.4615 23.7095 -1321.53 50.8637 1.4615 50.8637 -1406.78 GPRESSURE: 3423 -1417.56 21.4739 4.74396 21.8039 -1326.46 49.5178 -0.992591 51.3396 -1410.6 ENERGY: 3423 3206.7238 4110.7459 5660.9719 13.0994 -110921.9609 6587.2753 0.0000 0.0000 0.0000 -91343.1445 0.0000 -91343.1445 -91343.1445 0.0000 -1380.6260 -1384.8748 389376.0663 -1380.6260 -1384.8748 LINE MINIMIZER REDUCING GRADIENT FROM 5208.69 TO 5.20869 PRESSURE: 3424 -1411.28 22.1582 1.9125 22.1582 -1320.97 52.4143 1.9125 52.4143 -1405.69 GPRESSURE: 3424 -1413.58 19.9311 4.50272 20.4951 -1324.33 51.0312 -0.851699 52.5684 -1408.96 ENERGY: 3424 3207.8492 4110.0883 5661.0072 13.0998 -110925.2280 6588.2994 0.0000 0.0000 0.0000 -91344.8841 0.0000 -91344.8841 -91344.8841 0.0000 -1379.3119 -1382.2889 389376.0663 -1379.3119 -1382.2889 PRESSURE: 3425 -1410.06 20.6165 2.38994 20.6165 -1321.38 54.0022 2.38994 54.0022 -1405.37 GPRESSURE: 3425 -1409.74 18.3951 4.27571 19.1833 -1322.18 52.5898 -0.69357 53.8306 -1407.18 ENERGY: 3425 3209.7269 4109.5947 5661.0493 13.1059 -110928.4951 6589.4150 0.0000 0.0000 0.0000 -91345.6033 0.0000 -91345.6033 -91345.6033 0.0000 -1378.9367 -1379.7005 389376.0663 -1378.9367 -1379.7005 PRESSURE: 3426 -1410.49 17.5352 3.50386 17.5352 -1325.13 57.0339 3.50386 57.0339 -1407.81 GPRESSURE: 3426 -1402.16 15.2836 3.95192 16.5354 -1317.85 55.5599 -0.26481 56.1897 -1403.95 ENERGY: 3426 3215.7465 4109.0985 5661.1537 13.1350 -110935.1770 6591.9318 0.0000 0.0000 0.0000 -91344.1115 0.0000 -91344.1115 -91344.1115 0.0000 -1381.1426 -1374.6532 389376.0663 -1381.1426 -1374.6532 LINE MINIMIZER BRACKET: DX 0.00042115 0.0008423 DU -0.719273 1.49181 DUDX -2877.6 -538.015 4180.7 PRESSURE: 3427 -1409.95 20.2378 2.51765 20.2378 -1321.6 54.3361 2.51765 54.3361 -1405.5 GPRESSURE: 3427 -1408.89 18.0155 4.23921 18.8561 -1321.66 52.9172 -0.641856 54.0863 -1406.84 ENERGY: 3427 3210.2726 4109.5032 5661.0600 13.1082 -110929.2913 6589.6883 0.0000 0.0000 0.0000 -91345.6590 0.0000 -91345.6590 -91345.6590 0.0000 -1379.0187 -1379.1309 389376.0663 -1379.0187 -1379.1309 LINE MINIMIZER BRACKET: DX 9.81254e-05 0.000744174 DU -0.0556434 1.54746 DUDX -538.015 8.90571 4180.7 PRESSURE: 3428 -1409.95 20.2715 2.49168 20.2715 -1321.59 54.3065 2.49168 54.3065 -1405.47 GPRESSURE: 3428 -1408.97 18.0495 4.22945 18.8849 -1321.72 52.8876 -0.659827 54.0647 -1406.86 ENERGY: 3428 3210.2162 4109.5119 5661.0589 13.1079 -110929.2079 6589.6608 0.0000 0.0000 0.0000 -91345.6521 0.0000 -91345.6521 -91345.6521 0.0000 -1379.0044 -1379.1841 389376.0663 -1379.0044 -1379.1841 LINE MINIMIZER BRACKET: DX 9.81254e-06 0.000744174 DU -0.00687627 1.54746 DUDX -45.9186 8.90571 4180.7 PRESSURE: 3429 -1409.95 20.2416 2.51499 20.2416 -1321.6 54.3351 2.51499 54.3351 -1405.49 GPRESSURE: 3429 -1408.9 18.0194 4.238 18.8592 -1321.67 52.9165 -0.643688 54.0861 -1406.83 ENERGY: 3429 3210.2670 4109.5041 5661.0599 13.1081 -110929.2803 6589.6856 0.0000 0.0000 0.0000 -91345.6556 0.0000 -91345.6556 -91345.6556 0.0000 -1379.0145 -1379.1335 389376.0663 -1379.0145 -1379.1335 LINE MINIMIZER BRACKET: DX 9.81254e-07 0.000744174 DU -0.00336171 1.54746 DUDX 3.42748 8.90571 4180.7 PRESSURE: 3430 -1409.95 20.2378 2.51765 20.2378 -1321.6 54.3361 2.51765 54.3361 -1405.5 GPRESSURE: 3430 -1408.89 18.0155 4.23921 18.8561 -1321.66 52.9172 -0.641852 54.0863 -1406.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3430 3210.2726 4109.5032 5661.0600 13.1082 -110929.2913 6589.6883 0.0000 0.0000 0.0000 -91345.6590 0.0000 -91345.6590 -91345.6590 0.0000 -1379.0187 -1379.1309 389376.0663 -1379.0187 -1379.1309 LINE MINIMIZER REDUCING GRADIENT FROM 5119.08 TO 5.11908 PRESSURE: 3431 -1408.99 20.3996 3.78249 20.3996 -1321.03 54.178 3.78249 54.178 -1404.25 GPRESSURE: 3431 -1408.19 18.8305 5.67603 19.2484 -1320.95 53.2656 0.934771 53.8823 -1404.54 ENERGY: 3431 3210.0728 4108.2333 5661.1199 13.1015 -110930.8946 6591.0424 0.0000 0.0000 0.0000 -91347.3247 0.0000 -91347.3247 -91347.3247 0.0000 -1378.0863 -1377.8945 389376.0663 -1378.0863 -1377.8945 PRESSURE: 3432 -1409 20.4782 5.05133 20.4782 -1321.44 54.1432 5.05133 54.1432 -1403.95 GPRESSURE: 3432 -1407.56 19.5612 7.11057 19.5604 -1320.26 53.7344 2.50247 53.7897 -1402.32 ENERGY: 3432 3210.6333 4107.1398 5661.1874 13.1061 -110932.5412 6592.4873 0.0000 0.0000 0.0000 -91347.9873 0.0000 -91347.9873 -91347.9873 0.0000 -1378.1304 -1376.7121 389376.0663 -1378.1304 -1376.7121 PRESSURE: 3433 -1411.71 20.6695 7.5861 20.6695 -1325.48 54.0465 7.5861 54.0465 -1406 GPRESSURE: 3433 -1406.26 21.0526 9.95505 20.2084 -1319.17 54.6116 5.61391 53.5412 -1397.79 ENERGY: 3433 3214.0390 4105.4818 5661.3459 13.1489 -110935.8876 6595.6608 0.0000 0.0000 0.0000 -91346.2113 0.0000 -91346.2113 -91346.2113 0.0000 -1381.0646 -1374.4062 389376.0663 -1381.0646 -1374.4062 LINE MINIMIZER BRACKET: DX 0.000421332 0.000842664 DU -0.662538 1.77599 DUDX -2723.89 -321.061 4516.18 PRESSURE: 3434 -1409.12 20.5232 5.29042 20.5232 -1321.63 54.1519 5.29042 54.1519 -1403.99 GPRESSURE: 3434 -1407.44 19.7362 7.38098 19.6496 -1320.11 53.8425 2.80273 53.7874 -1401.86 ENERGY: 3434 3210.8367 4106.9422 5661.2019 13.1083 -110932.8642 6592.7874 0.0000 0.0000 0.0000 -91347.9876 0.0000 -91347.9876 -91347.9876 0.0000 -1378.2448 -1376.4688 389376.0663 -1378.2448 -1376.4688 LINE MINIMIZER BRACKET: DX 8.42664e-05 0.000758397 DU -0.000364938 1.77636 DUDX -321.061 160.428 4516.18 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5560.21 TO 5.56021 PRESSURE: 3435 -1378.6 34.7853 -8.82529 34.7853 -1284.37 42.5284 -8.82529 42.5284 -1385.66 GPRESSURE: 3435 -1397.6 34.7277 -5.03036 36.0287 -1311.04 46.7906 -9.59926 42.8527 -1411.72 ENERGY: 3435 3238.5554 4112.5958 5661.2267 12.7944 -110921.1843 6593.4850 0.0000 0.0000 0.0000 -91302.5270 0.0000 -91302.5270 -91302.5270 0.0000 -1349.5425 -1373.4534 389376.0663 -1349.5425 -1373.4534 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 45.4607 DUDX -5560.21 -5560.21 27741.8 PRESSURE: 3436 -1402.72 22.7006 2.86617 22.7006 -1314.35 52.1935 2.86617 52.1935 -1399.59 GPRESSURE: 3436 -1404.99 22.0978 5.23028 22.2459 -1318.08 52.6442 0.649484 51.9347 -1402.59 ENERGY: 3436 3207.8848 4106.1635 5661.1759 13.0213 -110930.9227 6592.7917 0.0000 0.0000 0.0000 -91349.8855 0.0000 -91349.8855 -91349.8855 0.0000 -1372.2198 -1375.2218 389376.0663 -1372.2198 -1375.2218 LINE MINIMIZER BRACKET: DX 0.000683553 0.00341245 DU -1.89784 47.3585 DUDX -5560.21 4.30696 27741.8 LINE MINIMIZER REDUCING GRADIENT FROM 4368.19 TO 4.36819 PRESSURE: 3437 -1403.26 23.8061 2.99305 23.8061 -1313.46 51.9179 2.99305 51.9179 -1398.46 GPRESSURE: 3437 -1406.9 22.9613 5.47395 23.011 -1319.08 52.4678 1.06261 51.1752 -1403.53 ENERGY: 3437 3206.6512 4105.6954 5661.1821 12.9588 -110931.4586 6593.0565 0.0000 0.0000 0.0000 -91351.9146 0.0000 -91351.9146 -91351.9146 0.0000 -1371.7264 -1376.5064 389376.0663 -1371.7264 -1376.5064 PRESSURE: 3438 -1403.96 24.9151 3.15697 24.9151 -1312.72 51.6548 3.15697 51.6548 -1397.48 GPRESSURE: 3438 -1408.84 23.8303 5.75023 23.7775 -1320.09 52.313 1.51301 50.4402 -1404.5 ENERGY: 3438 3205.9765 4105.4608 5661.1946 12.9061 -110931.9764 6593.3525 0.0000 0.0000 0.0000 -91353.0859 0.0000 -91353.0859 -91353.0859 0.0000 -1371.3890 -1377.8102 389376.0663 -1371.3890 -1377.8102 PRESSURE: 3439 -1405.89 27.1242 3.51238 27.1242 -1311.75 51.1068 3.51238 51.1068 -1396.07 GPRESSURE: 3439 -1412.85 25.55 6.33651 25.2984 -1322.14 52.012 2.44378 48.9874 -1406.59 ENERGY: 3439 3206.3040 4105.6918 5661.2388 12.8303 -110933.0124 6594.0378 0.0000 0.0000 0.0000 -91352.9096 0.0000 -91352.9096 -91352.9096 0.0000 -1371.2366 -1380.5280 389376.0663 -1371.2366 -1380.5280 LINE MINIMIZER BRACKET: DX 0.000558849 0.0011177 DU -1.17139 0.176313 DUDX -2862.48 -1356.56 1655.88 PRESSURE: 3440 -1404.74 25.9113 3.305 25.9113 -1312.19 51.4021 3.305 51.4021 -1396.76 GPRESSURE: 3440 -1410.62 24.608 6.00158 24.4664 -1320.98 52.1664 1.9185 49.776 -1405.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3440 3205.8467 4105.4488 5661.2113 12.8672 -110932.4358 6593.6441 0.0000 0.0000 0.0000 -91353.4177 0.0000 -91353.4177 -91353.4177 0.0000 -1371.2301 -1379.0037 389376.0663 -1371.2301 -1379.0037 LINE MINIMIZER BRACKET: DX 0.000500634 0.000617064 DU -0.33175 0.508063 DUDX -1356.56 -7.36718 1655.88 PRESSURE: 3441 -1404.85 26.0312 3.32317 26.0312 -1312.13 51.3758 3.32317 51.3758 -1396.69 GPRESSURE: 3441 -1410.84 24.7012 6.03216 24.5484 -1321.09 52.1538 1.96817 49.6994 -1405.53 ENERGY: 3441 3205.8618 4105.4603 5661.2137 12.8630 -110932.4940 6593.6817 0.0000 0.0000 0.0000 -91353.4135 0.0000 -91353.4135 -91353.4135 0.0000 -1371.2217 -1379.1548 389376.0663 -1371.2217 -1379.1548 LINE MINIMIZER BRACKET: DX 0.000500634 6.17064e-05 DU -0.33175 0.00420044 DUDX -1356.56 -7.36718 158.94 PRESSURE: 3442 -1404.75 25.9237 3.30623 25.9237 -1312.18 51.4005 3.30623 51.4005 -1396.76 GPRESSURE: 3442 -1410.64 24.6178 6.00409 24.4751 -1320.99 52.1662 1.92287 49.7694 -1405.42 ENERGY: 3442 3205.8479 4105.4499 5661.2115 12.8668 -110932.4430 6593.6478 0.0000 0.0000 0.0000 -91353.4191 0.0000 -91353.4191 -91353.4191 0.0000 -1371.2305 -1379.0201 389376.0663 -1371.2305 -1379.0201 LINE MINIMIZER BRACKET: DX 6.17064e-06 5.55358e-05 DU -0.00139489 0.00559534 DUDX -7.36718 9.26389 158.94 PRESSURE: 3443 -1404.75 25.9225 3.30606 25.9225 -1312.18 51.4002 3.30606 51.4002 -1396.76 GPRESSURE: 3443 -1410.64 24.6168 6.00379 24.4741 -1320.99 52.1656 1.92243 49.7694 -1405.42 ENERGY: 3443 3205.8478 4105.4498 5661.2115 12.8668 -110932.4419 6593.6474 0.0000 0.0000 0.0000 -91353.4186 0.0000 -91353.4186 -91353.4186 0.0000 -1371.2301 -1379.0180 389376.0663 -1371.2301 -1379.0180 LINE MINIMIZER BRACKET: DX 6.17064e-07 5.55358e-05 DU -0.000514858 0.00559534 DUDX 7.60102 9.26389 158.94 PRESSURE: 3444 -1404.75 25.9237 3.30623 25.9237 -1312.18 51.4005 3.30623 51.4005 -1396.76 GPRESSURE: 3444 -1410.64 24.6178 6.00409 24.4751 -1320.99 52.1662 1.92287 49.7694 -1405.42 ENERGY: 3444 3205.8479 4105.4499 5661.2115 12.8668 -110932.4430 6593.6478 0.0000 0.0000 0.0000 -91353.4191 0.0000 -91353.4191 -91353.4191 0.0000 -1371.2305 -1379.0201 389376.0663 -1371.2305 -1379.0201 LINE MINIMIZER REDUCING GRADIENT FROM 8088.09 TO 8.08809 PRESSURE: 3445 -1408.15 24.2667 4.0853 24.2667 -1321.06 51.3789 4.0853 51.3789 -1403.62 GPRESSURE: 3445 -1409.6 23.3973 6.81075 22.626 -1323.69 52.0958 3.13282 49.4545 -1407.94 ENERGY: 3445 3206.9113 4105.8643 5661.2145 12.8565 -110937.2122 6594.0845 0.0000 0.0000 0.0000 -91356.2810 0.0000 -91356.2810 -91356.2810 0.0000 -1377.6096 -1380.4090 389376.0663 -1377.6096 -1380.4090 PRESSURE: 3446 -1411.71 22.6052 4.83212 22.6052 -1330.19 51.3371 4.83212 51.3371 -1410.79 GPRESSURE: 3446 -1408.53 22.176 7.58719 20.7741 -1326.41 52.0171 4.3157 49.1288 -1410.54 ENERGY: 3446 3208.6619 4106.4590 5661.2214 12.8507 -110941.9934 6594.5767 0.0000 0.0000 0.0000 -91358.2238 0.0000 -91358.2238 -91358.2238 0.0000 -1384.2317 -1381.8269 389376.0663 -1384.2317 -1381.8269 PRESSURE: 3447 -1419.67 19.3251 6.30475 19.3251 -1348.98 51.2019 6.30475 51.2019 -1425.65 GPRESSURE: 3447 -1406.57 19.7702 9.12786 17.1114 -1331.71 51.8405 6.67759 48.4644 -1415.65 ENERGY: 3447 3214.2264 4108.1885 5661.2465 12.8522 -110951.4872 6595.7272 0.0000 0.0000 0.0000 -91359.2465 0.0000 -91359.2465 -91359.2465 0.0000 -1398.1017 -1384.6441 389376.0663 -1398.1017 -1384.6441 PRESSURE: 3448 -1438.44 12.6484 9.29488 12.6484 -1389.59 50.7906 9.29488 50.7906 -1457.91 GPRESSURE: 3448 -1402.98 14.8291 12.3088 9.65297 -1342.63 51.463 11.5156 47.115 -1425.91 ENERGY: 3448 3233.6195 4113.8078 5661.3422 12.9075 -110970.5027 6598.6916 0.0000 0.0000 0.0000 -91350.1341 0.0000 -91350.1341 -91350.1341 0.0000 -1428.6464 -1390.5090 389376.0663 -1428.6464 -1390.5090 LINE MINIMIZER BRACKET: DX 0.000825062 0.00165012 DU -1.02275 9.11248 DUDX -3561.65 966.64 10035.4 PRESSURE: 3449 -1417.86 20.014 5.97668 20.014 -1344.79 51.2208 5.97668 51.2208 -1422.36 GPRESSURE: 3449 -1407 20.2665 8.78302 17.8842 -1330.55 51.8659 6.15182 48.5962 -1414.57 ENERGY: 3449 3212.7720 4107.7480 5661.2397 12.8504 -110949.4256 6595.4562 0.0000 0.0000 0.0000 -91359.3594 0.0000 -91359.3594 -91359.3594 0.0000 -1395.0021 -1384.0402 389376.0663 -1395.0021 -1384.0402 LINE MINIMIZER BRACKET: DX 0.000644316 0.000180746 DU -1.13564 0.112891 DUDX -3561.65 -25.6214 966.64 PRESSURE: 3450 -1418.03 19.9424 6.01617 19.9424 -1345.21 51.2222 6.01617 51.2222 -1422.68 GPRESSURE: 3450 -1406.95 20.2141 8.82418 17.8042 -1330.67 51.8665 6.21148 48.5867 -1414.67 TIMING: 3450 CPU: 564.699, 0.152927/step Wall: 564.699, 0.152927/step, 0.0233638 hours remaining, 2581.609375 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: 3450 3212.9114 4107.7905 5661.2403 12.8505 -110949.6304 6595.4828 0.0000 0.0000 0.0000 -91359.3548 0.0000 -91359.3548 -91359.3548 0.0000 -1395.3087 -1384.0989 389376.0663 -1395.3087 -1384.0989 LINE MINIMIZER BRACKET: DX 0.000644316 1.80746e-05 DU -1.13564 0.00465409 DUDX -3561.65 -25.6214 73.5918 PRESSURE: 3451 -1417.88 20.0065 5.98001 20.0065 -1344.83 51.2205 5.98001 51.2205 -1422.39 GPRESSURE: 3451 -1407 20.2608 8.78644 17.8759 -1330.56 51.8656 6.15714 48.5947 -1414.58 ENERGY: 3451 3212.7858 4107.7523 5661.2397 12.8504 -110949.4472 6595.4588 0.0000 0.0000 0.0000 -91359.3602 0.0000 -91359.3602 -91359.3602 0.0000 -1395.0339 -1384.0472 389376.0663 -1395.0339 -1384.0472 LINE MINIMIZER BRACKET: DX 1.80746e-06 1.62671e-05 DU -0.00073936 0.00539345 DUDX -25.6214 -15.6985 73.5918 PRESSURE: 3452 -1417.89 20.0006 5.9855 20.0006 -1344.87 51.2217 5.9855 51.2217 -1422.41 GPRESSURE: 3452 -1406.99 20.2567 8.79209 17.8693 -1330.58 51.8667 6.16434 48.5949 -1414.58 ENERGY: 3452 3212.7984 4107.7561 5661.2398 12.8504 -110949.4637 6595.4612 0.0000 0.0000 0.0000 -91359.3579 0.0000 -91359.3579 -91359.3579 0.0000 -1395.0595 -1384.0506 389376.0663 -1395.0595 -1384.0506 LINE MINIMIZER BRACKET: DX 1.80746e-06 1.62671e-06 DU -0.00073936 0.00227527 DUDX -25.6214 -15.6985 -6.7682 PRESSURE: 3453 -1417.88 20.0065 5.98001 20.0065 -1344.83 51.2205 5.98001 51.2205 -1422.39 GPRESSURE: 3453 -1407 20.2608 8.78644 17.8759 -1330.56 51.8656 6.15714 48.5947 -1414.58 ENERGY: 3453 3212.7858 4107.7523 5661.2397 12.8504 -110949.4472 6595.4588 0.0000 0.0000 0.0000 -91359.3602 0.0000 -91359.3602 -91359.3602 0.0000 -1395.0339 -1384.0472 389376.0663 -1395.0339 -1384.0472 LINE MINIMIZER REDUCING GRADIENT FROM 12016.5 TO 12.0165 PRESSURE: 3454 -1424.73 21.257 4.1365 21.257 -1351.79 50.0548 4.1365 50.0548 -1428.79 GPRESSURE: 3454 -1409.33 21.2865 7.11791 17.405 -1332.91 51.4529 4.76961 48.465 -1412.29 ENERGY: 3454 3214.4266 4108.4445 5661.2289 12.9274 -110959.1625 6597.0159 0.0000 0.0000 0.0000 -91365.1191 0.0000 -91365.1191 -91365.1191 0.0000 -1401.7696 -1384.8421 389376.0663 -1401.7696 -1384.8421 PRESSURE: 3455 -1433.38 22.3722 2.34354 22.3722 -1360.22 48.8808 2.34354 48.8808 -1436.62 GPRESSURE: 3455 -1412.15 22.176 5.52724 16.8086 -1335.27 51.1128 3.4606 48.408 -1410.05 ENERGY: 3455 3219.8655 4110.0277 5661.2329 13.0122 -110968.9611 6598.9378 0.0000 0.0000 0.0000 -91365.8850 0.0000 -91365.8850 -91365.8850 0.0000 -1410.0731 -1385.8209 389376.0663 -1410.0731 -1385.8209 PRESSURE: 3456 -1455.24 24.6271 -1.10077 24.6271 -1381.49 46.3987 -1.10077 46.3987 -1456.43 GPRESSURE: 3456 -1418.44 23.9881 2.5662 15.6317 -1340.02 50.5559 1.07615 48.4177 -1405.54 ENERGY: 3456 3242.1538 4115.8736 5661.2854 13.2050 -110988.4719 6603.8739 0.0000 0.0000 0.0000 -91352.0802 0.0000 -91352.0802 -91352.0802 0.0000 -1431.0539 -1387.9982 389376.0663 -1431.0539 -1387.9982 LINE MINIMIZER BRACKET: DX 0.000696389 0.00139278 DU -0.765806 13.8048 DUDX -4706.85 2606.7 17266.9 PRESSURE: 3457 -1430.16 22.0137 2.97329 22.0137 -1357.07 49.2921 2.97329 49.2921 -1433.68 GPRESSURE: 3457 -1411.13 21.8967 6.08439 17.0506 -1334.42 51.2203 3.91821 48.417 -1410.81 ENERGY: 3457 3217.5198 4109.3693 5661.2298 12.9815 -110965.5022 6598.2204 0.0000 0.0000 0.0000 -91366.1814 0.0000 -91366.1814 -91366.1814 0.0000 -1406.9707 -1385.4529 389376.0663 -1406.9707 -1385.4529 LINE MINIMIZER BRACKET: DX 0.000451504 0.000244885 DU -1.06222 0.296417 DUDX -4706.85 34.1799 2606.7 PRESSURE: 3458 -1429.58 21.9442 3.09842 21.9442 -1356.5 49.3707 3.09842 49.3707 -1433.17 GPRESSURE: 3458 -1410.94 21.8411 6.19547 17.0915 -1334.26 51.2439 4.01197 48.4216 -1410.96 ENERGY: 3458 3217.1386 4109.2600 5661.2295 12.9759 -110964.8640 6598.0931 0.0000 0.0000 0.0000 -91366.1670 0.0000 -91366.1670 -91366.1670 0.0000 -1406.4183 -1385.3853 389376.0663 -1406.4183 -1385.3853 LINE MINIMIZER BRACKET: DX 4.51504e-05 0.000244885 DU -0.0144 0.296417 DUDX -440.016 34.1799 2606.7 PRESSURE: 3459 -1430.11 22.0055 2.98295 22.0055 -1357.01 49.2998 2.98295 49.2998 -1433.63 GPRESSURE: 3459 -1411.11 21.8898 6.09266 17.0532 -1334.4 51.2228 3.92457 48.4172 -1410.82 ENERGY: 3459 3217.4810 4109.3582 5661.2298 12.9809 -110965.4382 6598.2076 0.0000 0.0000 0.0000 -91366.1807 0.0000 -91366.1807 -91366.1807 0.0000 -1406.9149 -1385.4458 389376.0663 -1406.9149 -1385.4458 LINE MINIMIZER BRACKET: DX 4.51504e-06 0.000244885 DU -0.000702087 0.296417 DUDX -13.2376 34.1799 2606.7 PRESSURE: 3460 -1430.16 22.013 2.97457 22.013 -1357.06 49.2929 2.97457 49.2929 -1433.68 GPRESSURE: 3460 -1411.13 21.8961 6.08556 17.051 -1334.42 51.2206 3.91918 48.417 -1410.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3460 3217.5159 4109.3682 5661.2298 12.9814 -110965.4959 6598.2191 0.0000 0.0000 0.0000 -91366.1813 0.0000 -91366.1813 -91366.1813 0.0000 -1406.9651 -1385.4522 389376.0663 -1406.9651 -1385.4522 LINE MINIMIZER BRACKET: DX 4.51504e-07 0.000244885 DU -4.46344e-05 0.296417 DUDX 29.4375 34.1799 2606.7 PRESSURE: 3461 -1430.16 22.0137 2.97329 22.0137 -1357.07 49.2921 2.97329 49.2921 -1433.68 GPRESSURE: 3461 -1411.13 21.8967 6.08439 17.0506 -1334.42 51.2203 3.91821 48.417 -1410.81 ENERGY: 3461 3217.5198 4109.3693 5661.2298 12.9815 -110965.5022 6598.2204 0.0000 0.0000 0.0000 -91366.1814 0.0000 -91366.1814 -91366.1814 0.0000 -1406.9707 -1385.4529 389376.0663 -1406.9707 -1385.4529 LINE MINIMIZER REDUCING GRADIENT FROM 13788.1 TO 13.7881 PRESSURE: 3462 -1415.67 18.2565 3.0913 18.2565 -1339.63 48.7137 3.0913 48.7137 -1422.43 GPRESSURE: 3462 -1406.23 18.1489 5.51835 12.9574 -1329.87 51.1606 3.98472 49.217 -1407.83 ENERGY: 3462 3213.1794 4108.3367 5661.1687 13.0940 -110968.2584 6600.1323 0.0000 0.0000 0.0000 -91372.3473 0.0000 -91372.3473 -91372.3473 0.0000 -1392.5774 -1381.3089 389376.0663 -1392.5774 -1381.3089 PRESSURE: 3463 -1402.9 14.4842 3.29803 14.4842 -1323.87 48.0469 3.29803 48.0469 -1412.88 GPRESSURE: 3463 -1401.4 14.4054 5.0532 8.8685 -1325.17 51.0995 4.1648 50.0139 -1404.76 ENERGY: 3463 3213.1041 4108.2840 5661.1308 13.2448 -110970.9206 6602.4914 0.0000 0.0000 0.0000 -91372.6655 0.0000 -91372.6655 -91372.6655 0.0000 -1379.8817 -1377.1072 389376.0663 -1379.8817 -1377.1072 PRESSURE: 3464 -1383.1 6.47731 4.03116 6.47731 -1297.53 46.628 4.03116 46.628 -1399.15 GPRESSURE: 3464 -1392.53 6.48772 4.48278 0.265934 -1315.45 51.1286 4.90068 51.7701 -1398.64 ENERGY: 3464 3225.7550 4111.1177 5661.1245 13.6604 -110976.3037 6608.5481 0.0000 0.0000 0.0000 -91356.0981 0.0000 -91356.0981 -91356.0981 0.0000 -1359.9267 -1368.8732 389376.0663 -1359.9267 -1368.8732 LINE MINIMIZER BRACKET: DX 0.000652372 0.00130474 DU -0.318225 16.5674 DUDX -4932.88 3917.42 21634.5 PRESSURE: 3465 -1408.39 16.1656 3.19073 16.1656 -1330.66 48.3292 3.19073 48.3292 -1416.91 GPRESSURE: 3465 -1403.56 16.0706 5.24222 10.6862 -1327.27 51.1014 4.06531 49.6353 -1406.13 ENERGY: 3465 3212.6110 4108.1865 5661.1448 13.1731 -110969.7536 6601.3873 0.0000 0.0000 0.0000 -91373.2509 0.0000 -91373.2509 -91373.2509 0.0000 -1385.3220 -1378.9869 389376.0663 -1385.3220 -1378.9869 LINE MINIMIZER BRACKET: DX 0.000362305 0.000290067 DU -0.90361 0.585385 DUDX -4932.88 -17.7254 3917.42 PRESSURE: 3466 -1407.82 15.9912 3.19485 15.9912 -1329.96 48.2947 3.19485 48.2947 -1416.49 GPRESSURE: 3466 -1403.33 15.8986 5.21563 10.4981 -1327.05 51.0936 4.06939 49.6658 -1406 ENERGY: 3466 3212.6224 4108.1875 5661.1432 13.1799 -110969.8658 6601.4938 0.0000 0.0000 0.0000 -91373.2391 0.0000 -91373.2391 -91373.2391 0.0000 -1384.7576 -1378.7940 389376.0663 -1384.7576 -1378.7940 LINE MINIMIZER BRACKET: DX 0.000362305 2.90067e-05 DU -0.90361 0.0118341 DUDX -4932.88 -17.7254 375.708 PRESSURE: 3467 -1408.33 16.1499 3.19269 16.1499 -1330.59 48.3289 3.19269 48.3289 -1416.87 GPRESSURE: 3467 -1403.53 16.0551 5.24112 10.6689 -1327.25 51.1037 4.06762 49.6416 -1406.12 ENERGY: 3467 3212.6118 4108.1865 5661.1446 13.1737 -110969.7631 6601.3979 0.0000 0.0000 0.0000 -91373.2485 0.0000 -91373.2485 -91373.2485 0.0000 -1385.2636 -1378.9659 389376.0663 -1385.2636 -1378.9659 LINE MINIMIZER BRACKET: DX 0.000362305 2.90067e-06 DU -0.90361 0.00239625 DUDX -4932.88 -17.7254 21.6101 PRESSURE: 3468 -1408.39 16.1639 3.19083 16.1639 -1330.65 48.3289 3.19083 48.3289 -1416.91 GPRESSURE: 3468 -1403.55 16.0689 5.24202 10.6844 -1327.27 51.1014 4.06541 49.6357 -1406.13 ENERGY: 3468 3212.6111 4108.1865 5661.1448 13.1731 -110969.7547 6601.3884 0.0000 0.0000 0.0000 -91373.2509 0.0000 -91373.2509 -91373.2509 0.0000 -1385.3164 -1378.9850 389376.0663 -1385.3164 -1378.9850 LINE MINIMIZER BRACKET: DX 2.90067e-07 2.6106e-06 DU -1.29241e-06 0.00239754 DUDX -17.7254 -13.7906 21.6101 LINE MINIMIZER REDUCING GRADIENT FROM 9841.4 TO 9.8414 PRESSURE: 3469 -1390.8 16.4053 3.14029 16.4053 -1323.94 45.7542 3.14029 45.7542 -1399.1 GPRESSURE: 3469 -1397.87 17.4248 4.94507 11.5786 -1330.63 48.151 4.82553 46.5557 -1401 ENERGY: 3469 3209.0070 4106.2274 5661.1448 13.2218 -110970.4758 6603.2019 0.0000 0.0000 0.0000 -91377.6730 0.0000 -91377.6730 -91377.6730 0.0000 -1371.2781 -1376.4999 389376.0663 -1371.2781 -1376.4999 PRESSURE: 3470 -1374.67 16.6199 3.08046 16.6199 -1318.52 43.1604 3.08046 43.1604 -1382.63 GPRESSURE: 3470 -1392.5 18.7449 4.64875 12.4377 -1334.05 45.2068 5.58697 43.4827 -1396.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3470 3209.7512 4105.2211 5661.1657 13.3019 -110971.1567 6605.3052 0.0000 0.0000 0.0000 -91376.4115 0.0000 -91376.4115 -91376.4115 0.0000 -1358.6073 -1374.2092 389376.0663 -1358.6073 -1374.2092 LINE MINIMIZER BRACKET: DX 0.000733684 0.000733684 DU -4.42214 1.2615 DUDX -9841.4 -2133.23 5572.82 PRESSURE: 3471 -1386.2 16.467 3.14297 16.467 -1322.26 45.0295 3.14297 45.0295 -1394.4 GPRESSURE: 3471 -1396.36 17.7941 4.8796 11.8205 -1331.52 47.3272 5.05255 45.6957 -1399.62 ENERGY: 3471 3208.7778 4105.8534 5661.1485 13.2408 -110970.6550 6603.7552 0.0000 0.0000 0.0000 -91377.8793 0.0000 -91377.8793 -91377.8793 0.0000 -1367.6200 -1375.8323 389376.0663 -1367.6200 -1375.8323 LINE MINIMIZER BRACKET: DX 0.000203123 0.000530561 DU -0.206312 1.46781 DUDX -2133.23 0.294163 5572.82 LINE MINIMIZER REDUCING GRADIENT FROM 7747.91 TO 7.74791 PRESSURE: 3472 -1387.34 16.9366 3.06453 16.9366 -1321.67 45.7985 3.06453 45.7985 -1394.89 GPRESSURE: 3472 -1396.95 18.486 4.81713 12.4815 -1328.6 47.7086 5.18432 45.9861 -1398.56 ENERGY: 3472 3209.0023 4105.4025 5661.1323 13.2065 -110973.4238 6604.3707 0.0000 0.0000 0.0000 -91380.3095 0.0000 -91380.3095 -91380.3095 0.0000 -1367.9653 -1374.7073 389376.0663 -1367.9653 -1374.7073 PRESSURE: 3473 -1388.76 17.4589 2.96746 17.4589 -1321.26 46.5269 2.96746 46.5269 -1395.62 GPRESSURE: 3473 -1397.64 19.2316 4.74336 13.1948 -1325.65 48.0524 5.30617 46.2369 -1397.55 ENERGY: 3473 3209.8756 4105.1487 5661.1209 13.1766 -110976.1985 6605.0347 0.0000 0.0000 0.0000 -91381.8420 0.0000 -91381.8420 -91381.8420 0.0000 -1368.5481 -1373.6122 389376.0663 -1368.5481 -1373.6122 PRESSURE: 3474 -1392.42 18.4647 2.88048 18.4647 -1321.27 48.0122 2.88048 48.0122 -1397.66 GPRESSURE: 3474 -1399.22 20.6829 4.71996 14.5798 -1319.9 48.7622 5.67381 46.763 -1395.48 ENERGY: 3474 3213.5669 4105.2333 5661.1125 13.1300 -110981.7872 6606.5077 0.0000 0.0000 0.0000 -91382.2368 0.0000 -91382.2368 -91382.2368 0.0000 -1370.4487 -1371.5342 389376.0663 -1370.4487 -1371.5342 PRESSURE: 3475 -1402.45 20.6851 2.60775 20.6851 -1323.67 50.9021 2.60775 50.9021 -1404.19 GPRESSURE: 3475 -1402.67 23.7965 4.64889 17.526 -1308.18 50.1135 6.40816 47.7396 -1391.36 ENERGY: 3475 3228.7215 4107.7773 5661.1538 13.0889 -110992.7011 6610.0323 0.0000 0.0000 0.0000 -91371.9272 0.0000 -91371.9272 -91371.9272 0.0000 -1376.7710 -1367.4046 389376.0663 -1376.7710 -1367.4046 LINE MINIMIZER BRACKET: DX 0.000743056 0.00148611 DU -0.394792 10.3096 DUDX -2882.36 1981.34 11706.5 PRESSURE: 3476 -1390.85 18.0857 2.92306 18.0857 -1321.15 47.426 2.92306 47.426 -1396.74 GPRESSURE: 3476 -1398.57 20.1294 4.73336 14.0523 -1322.16 48.4843 5.53342 46.5539 -1396.28 ENERGY: 3476 3211.8020 4105.1056 5661.1135 13.1463 -110979.5749 6605.9038 0.0000 0.0000 0.0000 -91382.5037 0.0000 -91382.5037 -91382.5037 0.0000 -1369.5799 -1372.3340 389376.0663 -1369.5799 -1372.3340 LINE MINIMIZER BRACKET: DX 0.000450089 0.000292967 DU -0.66171 0.266917 DUDX -2882.36 63.8312 1981.34 PRESSURE: 3477 -1390.63 18.021 2.92938 18.021 -1321.14 47.3416 2.92938 47.3416 -1396.62 GPRESSURE: 3477 -1398.48 20.0382 4.73539 13.965 -1322.5 48.4471 5.51173 46.5274 -1396.4 ENERGY: 3477 3211.5665 4105.0968 5661.1139 13.1490 -110979.2390 6605.8137 0.0000 0.0000 0.0000 -91382.4990 0.0000 -91382.4990 -91382.4990 0.0000 -1369.4631 -1372.4620 389376.0663 -1369.4631 -1372.4620 LINE MINIMIZER BRACKET: DX 4.50089e-05 0.000292967 DU -0.00474226 0.266917 DUDX -230.724 63.8312 1981.34 PRESSURE: 3478 -1390.81 18.0687 2.92097 18.0687 -1321.15 47.408 2.92097 47.408 -1396.72 GPRESSURE: 3478 -1398.56 20.1075 4.73049 14.0312 -1322.23 48.4751 5.52617 46.5468 -1396.31 ENERGY: 3478 3211.7568 4105.1037 5661.1136 13.1468 -110979.5177 6605.8868 0.0000 0.0000 0.0000 -91382.5100 0.0000 -91382.5100 -91382.5100 0.0000 -1369.5637 -1372.3644 389376.0663 -1369.5637 -1372.3644 LINE MINIMIZER BRACKET: DX 3.65187e-05 8.49019e-06 DU -0.0110185 0.00627622 DUDX -230.724 8.2601 63.8312 PRESSURE: 3479 -1390.79 18.0636 2.9215 18.0636 -1321.15 47.4 2.9215 47.4 -1396.71 GPRESSURE: 3479 -1398.55 20.1002 4.73066 14.0243 -1322.26 48.4708 5.52428 46.5437 -1396.32 ENERGY: 3479 3211.7375 4105.1029 5661.1136 13.1470 -110979.4893 6605.8795 0.0000 0.0000 0.0000 -91382.5088 0.0000 -91382.5088 -91382.5088 0.0000 -1369.5531 -1372.3737 389376.0663 -1369.5531 -1372.3737 LINE MINIMIZER BRACKET: DX 3.65187e-06 8.49019e-06 DU -0.00119539 0.00627622 DUDX -15.6483 8.2601 63.8312 PRESSURE: 3480 -1390.81 18.0682 2.92104 18.0682 -1321.15 47.4072 2.92104 47.4072 -1396.72 GPRESSURE: 3480 -1398.56 20.1068 4.73051 14.0305 -1322.23 48.4747 5.52602 46.5466 -1396.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3480 3211.7549 4105.1036 5661.1136 13.1468 -110979.5150 6605.8861 0.0000 0.0000 0.0000 -91382.5100 0.0000 -91382.5100 -91382.5100 0.0000 -1369.5627 -1372.3655 389376.0663 -1369.5627 -1372.3655 LINE MINIMIZER BRACKET: DX 3.65187e-07 8.49019e-06 DU -1.45492e-05 0.00627622 DUDX 5.86975 8.2601 63.8312 PRESSURE: 3481 -1390.81 18.0687 2.92097 18.0687 -1321.15 47.408 2.92097 47.408 -1396.72 GPRESSURE: 3481 -1398.56 20.1075 4.73048 14.0312 -1322.23 48.4751 5.52617 46.5468 -1396.31 ENERGY: 3481 3211.7568 4105.1037 5661.1136 13.1468 -110979.5177 6605.8868 0.0000 0.0000 0.0000 -91382.5100 0.0000 -91382.5100 -91382.5100 0.0000 -1369.5637 -1372.3644 389376.0663 -1369.5637 -1372.3644 LINE MINIMIZER REDUCING GRADIENT FROM 7257.1 TO 7.2571 PRESSURE: 3482 -1394.93 18.5104 1.6347 18.5104 -1321.54 46.9308 1.6347 46.9308 -1400.65 GPRESSURE: 3482 -1395.94 20.6014 3.73374 15.2807 -1318.23 47.4283 5.14154 46.1688 -1395.29 ENERGY: 3482 3213.2542 4105.0712 5661.0405 13.0292 -110985.4774 6606.9807 0.0000 0.0000 0.0000 -91386.1017 0.0000 -91386.1017 -91386.1017 0.0000 -1372.3724 -1369.8219 389376.0663 -1372.3724 -1369.8219 PRESSURE: 3483 -1399.89 19.0039 0.374161 19.0039 -1322.54 46.4006 0.374161 46.4006 -1405.22 GPRESSURE: 3483 -1393.48 21.1375 2.77927 16.5748 -1314.15 46.3213 4.81062 45.7303 -1394.22 ENERGY: 3483 3216.8625 4105.7797 5660.9898 12.9293 -110991.3377 6608.2408 0.0000 0.0000 0.0000 -91386.5356 0.0000 -91386.5356 -91386.5356 0.0000 -1375.8846 -1367.2818 389376.0663 -1375.8846 -1367.2818 PRESSURE: 3484 -1412.57 20.0464 -2.18415 20.0464 -1327.13 45.3482 -2.18415 45.3482 -1416.7 GPRESSURE: 3484 -1389.22 22.2283 0.88649 19.1983 -1306.41 44.0747 4.17297 44.8399 -1392.33 ENERGY: 3484 3230.4135 4109.4257 5660.9561 12.7824 -111003.2067 6611.2582 0.0000 0.0000 0.0000 -91378.3708 0.0000 -91378.3708 -91378.3708 0.0000 -1385.4644 -1362.6508 389376.0663 -1385.4644 -1362.6508 LINE MINIMIZER BRACKET: DX 0.000701712 0.00140342 DU -0.4339 8.1648 DUDX -2903.5 1451.76 10169.4 PRESSURE: 3485 -1398.05 18.8337 0.81247 18.8337 -1322.07 46.607 0.81247 46.607 -1403.52 GPRESSURE: 3485 -1394.32 20.9559 3.10683 16.1241 -1315.54 46.7328 4.9208 45.9031 -1394.57 ENERGY: 3485 3215.3570 4105.4468 5661.0050 12.9623 -110989.2666 6607.7801 0.0000 0.0000 0.0000 -91386.7155 0.0000 -91386.7155 -91386.7155 0.0000 -1374.5455 -1368.1450 389376.0663 -1374.5455 -1368.1450 LINE MINIMIZER BRACKET: DX 0.000455657 0.000246055 DU -0.613767 0.179867 DUDX -2903.5 -75.509 1451.76 PRESSURE: 3486 -1398.23 18.8517 0.770912 18.8517 -1322.11 46.5892 0.770912 46.5892 -1403.67 GPRESSURE: 3486 -1394.25 20.9748 3.07625 16.1697 -1315.4 46.6945 4.91193 45.8891 -1394.52 ENERGY: 3486 3215.4958 4105.4760 5661.0033 12.9589 -110989.4699 6607.8252 0.0000 0.0000 0.0000 -91386.7106 0.0000 -91386.7106 -91386.7106 0.0000 -1374.6713 -1368.0547 389376.0663 -1374.6713 -1368.0547 LINE MINIMIZER BRACKET: DX 0.000455657 2.46055e-05 DU -0.613767 0.00484273 DUDX -2903.5 -75.509 77.2196 PRESSURE: 3487 -1398.07 18.8362 0.806181 18.8362 -1322.08 46.6044 0.806181 46.6044 -1403.54 GPRESSURE: 3487 -1394.31 20.9586 3.10206 16.1305 -1315.52 46.7273 4.91903 45.9009 -1394.56 ENERGY: 3487 3215.3761 4105.4508 5661.0048 12.9619 -110989.2952 6607.7863 0.0000 0.0000 0.0000 -91386.7154 0.0000 -91386.7154 -91386.7154 0.0000 -1374.5633 -1368.1329 389376.0663 -1374.5633 -1368.1329 LINE MINIMIZER BRACKET: DX 0.000455657 3.41125e-06 DU -0.613767 1.78184e-05 DUDX -2903.5 -75.509 -54.3355 PRESSURE: 3488 -1398.05 18.8337 0.81247 18.8337 -1322.07 46.607 0.81247 46.607 -1403.52 GPRESSURE: 3488 -1394.32 20.9559 3.10683 16.1241 -1315.54 46.7328 4.9208 45.9031 -1394.57 ENERGY: 3488 3215.3570 4105.4468 5661.0050 12.9623 -110989.2666 6607.7801 0.0000 0.0000 0.0000 -91386.7155 0.0000 -91386.7155 -91386.7155 0.0000 -1374.5455 -1368.1450 389376.0663 -1374.5455 -1368.1450 LINE MINIMIZER REDUCING GRADIENT FROM 6934.78 TO 6.93478 PRESSURE: 3489 -1393.53 17.3667 2.16338 17.3667 -1317.92 47.5164 2.16338 47.5164 -1400.18 GPRESSURE: 3489 -1393.62 18.0149 3.07897 14.3014 -1317.47 48.2616 5.69488 47.4098 -1397.32 ENERGY: 3489 3213.5586 4104.4025 5660.9647 12.8783 -110990.5212 6608.9391 0.0000 0.0000 0.0000 -91389.7781 0.0000 -91389.7781 -91389.7781 0.0000 -1370.5430 -1369.4710 389376.0663 -1370.5430 -1369.4710 PRESSURE: 3490 -1389.97 15.919 3.55245 15.919 -1314.6 48.4651 3.55245 48.4651 -1397.57 GPRESSURE: 3490 -1393.19 15.0898 3.10601 12.4962 -1319.53 49.7979 6.51554 48.9229 -1400.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3490 3214.0609 4104.0786 5660.9376 12.8032 -110991.8310 6610.2554 0.0000 0.0000 0.0000 -91389.6953 0.0000 -91389.6953 -91389.6953 0.0000 -1367.3787 -1370.9718 389376.0663 -1367.3787 -1370.9718 LINE MINIMIZER BRACKET: DX 0.000675763 0.000675763 DU -3.06264 0.0828189 DUDX -6934.78 -2207.58 2514.9 PRESSURE: 3491 -1391.69 16.6753 2.826 16.6753 -1316.25 47.9592 2.826 47.9592 -1398.85 GPRESSURE: 3491 -1393.35 16.6233 3.09377 13.4419 -1318.44 48.9871 6.08775 48.123 -1398.67 ENERGY: 3491 3213.5097 4104.1595 5660.9502 12.8416 -110991.1276 6609.5431 0.0000 0.0000 0.0000 -91390.1236 0.0000 -91390.1236 -91390.1236 0.0000 -1368.9324 -1370.1530 389376.0663 -1368.9324 -1370.1530 LINE MINIMIZER BRACKET: DX 0.00032011 0.000355653 DU -0.345515 0.428333 DUDX -2207.58 30.1128 2514.9 PRESSURE: 3492 -1391.85 16.7462 2.75596 16.7462 -1316.42 47.9187 2.75596 47.9187 -1398.98 GPRESSURE: 3492 -1393.36 16.7645 3.08847 13.5299 -1318.35 48.9187 6.04442 48.0561 -1398.54 ENERGY: 3492 3213.4913 4104.1765 5660.9515 12.8452 -110991.0642 6609.4811 0.0000 0.0000 0.0000 -91390.1186 0.0000 -91390.1186 -91390.1186 0.0000 -1369.0828 -1370.0812 389376.0663 -1369.0828 -1370.0812 LINE MINIMIZER BRACKET: DX 3.2011e-05 0.000355653 DU -0.00502036 0.428333 DUDX -193.616 30.1128 2514.9 PRESSURE: 3493 -1391.71 16.6808 2.81764 16.6808 -1316.27 47.9552 2.81764 47.9552 -1398.86 GPRESSURE: 3493 -1393.35 16.6357 3.09179 13.4493 -1318.43 48.9801 6.08193 48.1163 -1398.65 ENERGY: 3493 3213.5076 4104.1611 5660.9504 12.8420 -110991.1225 6609.5369 0.0000 0.0000 0.0000 -91390.1246 0.0000 -91390.1246 -91390.1246 0.0000 -1368.9485 -1370.1468 389376.0663 -1368.9485 -1370.1468 LINE MINIMIZER BRACKET: DX 2.88099e-05 3.2011e-06 DU -0.0060341 0.00101374 DUDX -193.616 7.74385 30.1128 PRESSURE: 3494 -1391.73 16.6878 2.80898 16.6878 -1316.29 47.9517 2.80898 47.9517 -1398.88 GPRESSURE: 3494 -1393.36 16.6491 3.08889 13.4579 -1318.43 48.9741 6.0756 48.1104 -1398.65 ENERGY: 3494 3213.5058 4104.1626 5660.9505 12.8423 -110991.1193 6609.5313 0.0000 0.0000 0.0000 -91390.1269 0.0000 -91390.1269 -91390.1269 0.0000 -1368.9645 -1370.1428 389376.0663 -1368.9645 -1370.1428 LINE MINIMIZER BRACKET: DX 2.59289e-05 2.88099e-06 DU -0.00830614 0.00227203 DUDX -193.616 -12.3953 7.74385 PRESSURE: 3495 -1391.72 16.6868 2.80997 16.6868 -1316.29 47.952 2.80997 47.952 -1398.88 GPRESSURE: 3495 -1393.36 16.6474 3.08951 13.4567 -1318.43 48.9746 6.07636 48.1109 -1398.65 ENERGY: 3495 3213.5060 4104.1624 5660.9505 12.8422 -110991.1193 6609.5318 0.0000 0.0000 0.0000 -91390.1263 0.0000 -91390.1263 -91390.1263 0.0000 -1368.9625 -1370.1428 389376.0663 -1368.9625 -1370.1428 LINE MINIMIZER BRACKET: DX 2.59289e-05 2.88099e-07 DU -0.00830614 0.000538246 DUDX -193.616 -12.3953 -10.3783 PRESSURE: 3496 -1391.73 16.6878 2.80898 16.6878 -1316.29 47.9517 2.80898 47.9517 -1398.88 GPRESSURE: 3496 -1393.36 16.6491 3.08889 13.4579 -1318.43 48.9741 6.0756 48.1104 -1398.65 ENERGY: 3496 3213.5058 4104.1626 5660.9505 12.8423 -110991.1193 6609.5313 0.0000 0.0000 0.0000 -91390.1269 0.0000 -91390.1269 -91390.1269 0.0000 -1368.9645 -1370.1428 389376.0663 -1368.9645 -1370.1428 LINE MINIMIZER REDUCING GRADIENT FROM 6489.33 TO 6.48933 PRESSURE: 3497 -1388.78 18.3377 2.64631 18.3377 -1316.22 47.5939 2.64631 47.5939 -1395.68 GPRESSURE: 3497 -1392.89 18.8673 2.06046 15.9084 -1319.78 48.691 5.21573 47.6033 -1398.54 ENERGY: 3497 3212.0827 4103.6896 5660.9136 12.8461 -110991.4659 6609.9624 0.0000 0.0000 0.0000 -91391.9715 0.0000 -91391.9715 -91391.9715 0.0000 -1366.8956 -1370.4038 389376.0663 -1366.8956 -1370.4038 PRESSURE: 3498 -1386.02 19.9874 2.5148 19.9874 -1316.29 47.2393 2.5148 47.2393 -1392.6 GPRESSURE: 3498 -1392.43 21.0843 1.06576 18.3579 -1321.11 48.4018 4.39217 47.0898 -1398.41 ENERGY: 3498 3211.0949 4103.3427 5660.8800 12.8539 -110991.7865 6610.4301 0.0000 0.0000 0.0000 -91393.1849 0.0000 -91393.1849 -91393.1849 0.0000 -1364.9718 -1370.6501 389376.0663 -1364.9718 -1370.6501 PRESSURE: 3499 -1381.1 23.2406 2.22194 23.2406 -1316.98 46.5826 2.22194 46.5826 -1386.91 GPRESSURE: 3499 -1391.64 25.4559 -0.931353 23.1984 -1323.85 47.8557 2.73647 46.0958 -1398.13 ENERGY: 3499 3210.4244 4103.0280 5660.8221 12.8814 -110992.4545 6611.4748 0.0000 0.0000 0.0000 -91393.8238 0.0000 -91393.8238 -91393.8238 0.0000 -1361.6631 -1371.2069 389376.0663 -1361.6631 -1371.2069 PRESSURE: 3500 -1373.78 29.8495 1.72044 29.8495 -1320.2 45.2782 1.72044 45.2782 -1377.34 GPRESSURE: 3500 -1390.58 34.2728 -4.77493 32.9398 -1329.27 46.6902 -0.447452 44.0326 -1397.58 TIMING: 3500 CPU: 572.616, 0.158334/step Wall: 572.616, 0.158334/step, 0.0219908 hours remaining, 2581.414062 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: 3500 3214.2976 4103.9187 5660.7439 12.9842 -110993.8007 6613.9989 0.0000 0.0000 0.0000 -91387.8573 0.0000 -91387.8573 -91387.8573 0.0000 -1357.1070 -1372.4758 389376.0663 -1357.1070 -1372.4758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 LINE MINIMIZER BRACKET: DX 0.000654969 0.00130994 DU -0.638889 5.96651 DUDX -2811.25 863.808 8208.68 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: 3501 -1382.18 22.4822 2.27898 22.4822 -1316.75 46.7374 2.27898 46.7374 -1388.18 GPRESSURE: 3501 -1391.8 24.4371 -0.476939 22.068 -1323.19 47.9875 3.11127 46.3328 -1398.19 ENERGY: 3501 3210.4256 4103.0565 5660.8346 12.8735 -110992.2870 6611.2164 0.0000 0.0000 0.0000 -91393.8803 0.0000 -91393.8803 -91393.8803 0.0000 -1362.3679 -1371.0606 389376.0663 -1362.3679 -1371.0606 LINE MINIMIZER BRACKET: DX 0.000501166 0.000153803 DU -0.695458 0.0565681 DUDX -2811.25 1.02213 863.808 LINE MINIMIZER REDUCING GRADIENT FROM 6663.49 TO 6.66349 PRESSURE: 3502 -1389.13 17.925 1.64519 17.925 -1321.21 48.0932 1.64519 48.0932 -1395.42 GPRESSURE: 3502 -1392.2 19.5577 -1.02629 17.7404 -1322.33 47.6918 2.67544 46.3838 -1399.38 ENERGY: 3502 3210.8140 4103.6612 5660.7222 12.9354 -110997.1625 6612.1037 0.0000 0.0000 0.0000 -91396.9260 0.0000 -91396.9260 -91396.9260 0.0000 -1368.5885 -1371.3030 389376.0663 -1368.5885 -1371.3030 PRESSURE: 3503 -1396.82 13.4318 1.05494 13.4318 -1326.33 49.3954 1.05494 49.3954 -1403.14 GPRESSURE: 3503 -1392.65 14.724 -1.52174 13.4631 -1321.49 47.3174 2.29537 46.3588 -1400.44 ENERGY: 3503 3212.7359 4104.7026 5660.6198 13.0085 -111001.9998 6613.1328 0.0000 0.0000 0.0000 -91397.8001 0.0000 -91397.8001 -91397.8001 0.0000 -1375.4307 -1371.5296 389376.0663 -1375.4307 -1371.5296 PRESSURE: 3504 -1414.51 4.33878 -0.028177 4.33878 -1338.43 52.0529 -0.028177 52.0529 -1420.57 GPRESSURE: 3504 -1393.84 4.914 -2.38185 4.7631 -1319.81 46.5509 1.66168 46.288 -1402.74 ENERGY: 3504 3221.1839 4108.0948 5660.4449 13.1882 -111011.7482 6615.6133 0.0000 0.0000 0.0000 -91393.2231 0.0000 -91393.2231 -91393.2231 0.0000 -1391.1693 -1372.1289 389376.0663 -1391.1693 -1372.1289 LINE MINIMIZER BRACKET: DX 0.000612642 0.00122528 DU -0.874079 4.57703 DUDX -3216.57 228.707 7119.19 PRESSURE: 3505 -1396.02 13.8898 1.10632 13.8898 -1325.78 49.2491 1.10632 49.2491 -1402.34 GPRESSURE: 3505 -1392.6 15.2175 -1.47986 13.9006 -1321.57 47.3405 2.32531 46.3449 -1400.34 ENERGY: 3505 3212.4747 4104.5789 5660.6296 13.0007 -111001.5121 6613.0235 0.0000 0.0000 0.0000 -91397.8047 0.0000 -91397.8047 -91397.8047 0.0000 -1374.7129 -1371.5021 389376.0663 -1374.7129 -1371.5021 LINE MINIMIZER BRACKET: DX 0.000551378 6.12642e-05 DU -0.878703 0.00462355 DUDX -3216.57 -115.793 228.707 PRESSURE: 3506 -1396.26 13.7526 1.08849 13.7526 -1325.95 49.2948 1.08849 49.2948 -1402.57 GPRESSURE: 3506 -1392.61 15.0696 -1.49516 13.7695 -1321.55 47.3349 2.31379 46.3504 -1400.36 ENERGY: 3506 3212.5522 4104.6159 5660.6266 13.0030 -111001.6574 6613.0565 0.0000 0.0000 0.0000 -91397.8032 0.0000 -91397.8032 -91397.8032 0.0000 -1374.9272 -1371.5081 389376.0663 -1374.9272 -1371.5081 LINE MINIMIZER BRACKET: DX 0.000551378 1.85452e-05 DU -0.878703 0.0015343 DUDX -3216.57 -115.793 -11.493 PRESSURE: 3507 -1396.02 13.8898 1.10632 13.8898 -1325.78 49.2491 1.10632 49.2491 -1402.34 GPRESSURE: 3507 -1392.6 15.2175 -1.47987 13.9006 -1321.57 47.3405 2.32531 46.3449 -1400.34 ENERGY: 3507 3212.4747 4104.5789 5660.6296 13.0007 -111001.5121 6613.0235 0.0000 0.0000 0.0000 -91397.8047 0.0000 -91397.8047 -91397.8047 0.0000 -1374.7129 -1371.5021 389376.0663 -1374.7129 -1371.5021 LINE MINIMIZER REDUCING GRADIENT FROM 6264.28 TO 6.26428 PRESSURE: 3508 -1407.1 19.1539 0.0515604 19.1539 -1330.92 47.7422 0.0515604 47.7422 -1406.79 GPRESSURE: 3508 -1396.48 19.8153 -1.0471 18.9481 -1322.71 46.6486 2.39892 45.9175 -1400.07 ENERGY: 3508 3214.0089 4105.0586 5660.5243 13.0373 -111007.4389 6614.3380 0.0000 0.0000 0.0000 -91400.4718 0.0000 -91400.4718 -91400.4718 0.0000 -1381.6019 -1373.0901 389376.0663 -1381.6019 -1373.0901 PRESSURE: 3509 -1418.9 24.4504 -1.02379 24.4504 -1336.74 46.2835 -1.02379 46.2835 -1411.79 GPRESSURE: 3509 -1400.49 24.4282 -0.629109 24.0107 -1323.97 45.9922 2.45553 45.5203 -1399.83 ENERGY: 3509 3217.2483 4105.9450 5660.4271 13.0789 -111013.3881 6615.7760 0.0000 0.0000 0.0000 -91400.9128 0.0000 -91400.9128 -91400.9128 0.0000 -1389.1447 -1374.7633 389376.0663 -1389.1447 -1374.7633 PRESSURE: 3510 -1444.81 34.9741 -3.06238 34.9741 -1350.1 43.434 -3.06238 43.434 -1423.68 GPRESSURE: 3510 -1409.01 33.5397 0.337609 34.0411 -1326.46 44.6993 2.69826 44.752 -1399.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3510 3228.8489 4108.9394 5660.2570 13.1774 -111025.3562 6619.0210 0.0000 0.0000 0.0000 -91395.1124 0.0000 -91395.1124 -91395.1124 0.0000 -1406.1946 -1378.3533 389376.0663 -1406.1946 -1378.3533 LINE MINIMIZER BRACKET: DX 0.000609156 0.00121831 DU -0.440952 5.80038 DUDX -2611.12 1044.02 8362.05 PRESSURE: 3511 -1415.36 22.873 -0.709992 22.873 -1334.99 46.7251 -0.709992 46.7251 -1410.27 GPRESSURE: 3511 -1399.31 23.0541 -0.757332 22.5036 -1323.63 46.1969 2.43433 45.6506 -1399.92 ENERGY: 3511 3216.1143 4105.6410 5660.4550 13.0661 -111011.6529 6615.3385 0.0000 0.0000 0.0000 -91401.0380 0.0000 -91401.0380 -91401.0380 0.0000 -1386.8730 -1374.2846 389376.0663 -1386.8730 -1374.2846 LINE MINIMIZER BRACKET: DX 0.000429289 0.000179867 DU -0.566177 0.125225 DUDX -2611.12 -35.4861 1044.02 PRESSURE: 3512 -1415.7 23.0265 -0.74219 23.0265 -1335.16 46.6843 -0.74219 46.6843 -1410.43 GPRESSURE: 3512 -1399.42 23.1872 -0.744889 22.6502 -1323.66 46.1799 2.43522 45.6403 -1399.91 ENERGY: 3512 3216.2210 4105.6698 5660.4521 13.0673 -111011.8243 6615.3818 0.0000 0.0000 0.0000 -91401.0322 0.0000 -91401.0322 -91401.0322 0.0000 -1387.0956 -1374.3300 389376.0663 -1387.0956 -1374.3300 LINE MINIMIZER BRACKET: DX 0.000429289 1.79867e-05 DU -0.566177 0.00575774 DUDX -2611.12 -35.4861 72.4371 PRESSURE: 3513 -1415.38 22.8889 -0.710117 22.8889 -1335.01 46.7201 -0.710117 46.7201 -1410.29 GPRESSURE: 3513 -1399.32 23.0676 -0.752969 22.5186 -1323.63 46.1939 2.43749 45.6489 -1399.91 ENERGY: 3513 3216.1249 4105.6438 5660.4547 13.0662 -111011.6674 6615.3429 0.0000 0.0000 0.0000 -91401.0349 0.0000 -91401.0349 -91401.0349 0.0000 -1386.8926 -1374.2866 389376.0663 -1386.8926 -1374.2866 LINE MINIMIZER BRACKET: DX 0.000429289 1.79867e-06 DU -0.566177 0.0031279 DUDX -2611.12 -35.4861 -24.6811 PRESSURE: 3514 -1415.36 22.873 -0.709992 22.873 -1334.99 46.7251 -0.709992 46.7251 -1410.27 GPRESSURE: 3514 -1399.31 23.0541 -0.75733 22.5036 -1323.63 46.1969 2.43434 45.6506 -1399.92 ENERGY: 3514 3216.1143 4105.6410 5660.4550 13.0661 -111011.6529 6615.3385 0.0000 0.0000 0.0000 -91401.0380 0.0000 -91401.0380 -91401.0380 0.0000 -1386.8730 -1374.2846 389376.0663 -1386.8730 -1374.2846 LINE MINIMIZER REDUCING GRADIENT FROM 5851.88 TO 5.85188 PRESSURE: 3515 -1410.51 21.7114 -0.0696915 21.7114 -1332.08 46.4135 -0.0696915 46.4135 -1407.54 GPRESSURE: 3515 -1398.9 21.6391 0.445486 21.7367 -1325.14 47.2455 2.93754 46.4436 -1402.43 ENERGY: 3515 3214.6831 4105.1406 5660.4167 13.0211 -111013.2879 6616.5673 0.0000 0.0000 0.0000 -91403.4591 0.0000 -91403.4591 -91403.4591 0.0000 -1383.3784 -1375.4887 389376.0663 -1383.3784 -1375.4887 PRESSURE: 3516 -1406.39 20.5146 0.561331 20.5146 -1329.67 46.1539 0.561331 46.1539 -1405.33 GPRESSURE: 3516 -1398.67 20.1734 1.6449 20.917 -1326.65 48.3264 3.4351 47.2722 -1404.99 ENERGY: 3516 3214.7609 4105.0355 5660.3880 12.9842 -111014.9342 6617.8975 0.0000 0.0000 0.0000 -91403.8681 0.0000 -91403.8681 -91403.8681 0.0000 -1380.4625 -1376.7703 389376.0663 -1380.4625 -1376.7703 PRESSURE: 3517 -1400.32 18.2821 1.94066 18.2821 -1326.82 45.6631 1.94066 45.6631 -1402.62 GPRESSURE: 3517 -1398.83 17.3484 4.18052 19.381 -1330.14 50.4686 4.57394 48.9096 -1410.4 ENERGY: 3517 3219.4406 4106.0117 5660.3587 12.9342 -111018.4773 6620.8612 0.0000 0.0000 0.0000 -91398.8709 0.0000 -91398.8709 -91398.8709 0.0000 -1376.5838 -1379.7879 389376.0663 -1376.5838 -1379.7879 LINE MINIMIZER BRACKET: DX 0.000595232 0.00119046 DU -0.408948 4.99719 DUDX -2486.12 876.933 7598.14 PRESSURE: 3518 -1407.46 20.8345 0.381958 20.8345 -1330.3 46.2302 0.381958 46.2302 -1405.87 GPRESSURE: 3518 -1398.71 20.5689 1.30601 21.1331 -1326.23 48.0286 3.29215 47.0457 -1404.24 ENERGY: 3518 3214.5869 4105.0251 5660.3951 12.9937 -111014.4601 6617.5144 0.0000 0.0000 0.0000 -91403.9449 0.0000 -91403.9449 -91403.9449 0.0000 -1381.2103 -1376.3922 389376.0663 -1381.2103 -1376.3922 LINE MINIMIZER BRACKET: DX 0.000428356 0.000166876 DU -0.485802 0.0768546 DUDX -2486.12 -65.6978 876.933 PRESSURE: 3519 -1407.36 20.7985 0.397472 20.7985 -1330.24 46.222 0.397472 46.222 -1405.82 GPRESSURE: 3519 -1398.71 20.5252 1.33764 21.1078 -1326.28 48.0579 3.30365 47.0678 -1404.32 ENERGY: 3519 3214.5990 4105.0247 5660.3943 12.9928 -111014.5132 6617.5523 0.0000 0.0000 0.0000 -91403.9501 0.0000 -91403.9501 -91403.9501 0.0000 -1381.1391 -1376.4353 389376.0663 -1381.1391 -1376.4353 LINE MINIMIZER BRACKET: DX 1.66876e-05 0.000150188 DU -0.00511724 0.0819718 DUDX -65.6978 28.565 876.933 PRESSURE: 3520 -1407.37 20.8031 0.397401 20.8031 -1330.25 46.2232 0.397401 46.2232 -1405.82 GPRESSURE: 3520 -1398.71 20.5305 1.3359 21.1115 -1326.28 48.0553 3.30405 47.0659 -1404.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3520 3214.5977 4105.0248 5660.3944 12.9929 -111014.5075 6617.5485 0.0000 0.0000 0.0000 -91403.9492 0.0000 -91403.9492 -91403.9492 0.0000 -1381.1459 -1376.4307 389376.0663 -1381.1459 -1376.4307 LINE MINIMIZER BRACKET: DX 1.66876e-06 0.000150188 DU -0.000804279 0.0819718 DUDX 19.1399 28.565 876.933 PRESSURE: 3521 -1407.36 20.7985 0.397472 20.7985 -1330.24 46.222 0.397472 46.222 -1405.82 GPRESSURE: 3521 -1398.71 20.5252 1.33764 21.1078 -1326.28 48.0579 3.30365 47.0678 -1404.32 ENERGY: 3521 3214.5990 4105.0247 5660.3943 12.9928 -111014.5132 6617.5523 0.0000 0.0000 0.0000 -91403.9501 0.0000 -91403.9501 -91403.9501 0.0000 -1381.1391 -1376.4353 389376.0663 -1381.1391 -1376.4353 LINE MINIMIZER REDUCING GRADIENT FROM 5247.56 TO 5.24756 PRESSURE: 3522 -1400.04 22.0685 -0.691469 22.0685 -1319.46 48.0618 -0.691469 48.0618 -1397.44 GPRESSURE: 3522 -1399.53 21.2616 -0.8992 22.6272 -1320.44 49.1534 0.77802 48.4066 -1401.36 ENERGY: 3522 3211.9939 4104.5514 5660.3661 12.9198 -111014.4978 6618.3685 0.0000 0.0000 0.0000 -91406.2980 0.0000 -91406.2980 -91406.2980 0.0000 -1372.3122 -1373.7794 389376.0663 -1372.3122 -1373.7794 PRESSURE: 3523 -1393.27 23.3031 -1.77457 23.3031 -1309.25 49.9702 -1.77457 49.9702 -1389.45 GPRESSURE: 3523 -1400.47 21.9452 -3.12956 24.1064 -1314.74 50.3233 -1.74546 49.8144 -1398.42 ENERGY: 3523 3210.5189 4104.4113 5660.3481 12.8600 -111014.5211 6619.2674 0.0000 0.0000 0.0000 -91407.1154 0.0000 -91407.1154 -91407.1154 0.0000 -1363.9929 -1371.2075 389376.0663 -1363.9929 -1371.2075 PRESSURE: 3524 -1381.36 25.753 -3.76833 25.753 -1290.17 53.8045 -3.76833 53.8045 -1374.76 GPRESSURE: 3524 -1402.63 23.2825 -7.41703 27.0304 -1303.34 52.6822 -6.6247 52.6486 -1392.6 ENERGY: 3524 3210.9561 4105.1309 5660.3426 12.7799 -111014.5668 6621.3127 0.0000 0.0000 0.0000 -91404.0445 0.0000 -91404.0445 -91404.0445 0.0000 -1348.7603 -1366.1933 389376.0663 -1348.7603 -1366.1933 LINE MINIMIZER BRACKET: DX 0.000595665 0.00119133 DU -0.817334 3.07089 DUDX -2636.55 -27.542 5186.16 PRESSURE: 3525 -1391.95 23.5431 -1.98445 23.5431 -1307.25 50.3531 -1.98445 50.3531 -1387.91 GPRESSURE: 3525 -1400.63 22.073 -3.56864 24.3937 -1313.58 50.5566 -2.24305 50.0985 -1397.84 ENERGY: 3525 3210.3595 4104.4233 5660.3457 12.8496 -111014.5120 6619.4571 0.0000 0.0000 0.0000 -91407.0768 0.0000 -91407.0768 -91407.0768 0.0000 -1362.3716 -1370.6848 389376.0663 -1362.3716 -1370.6848 LINE MINIMIZER BRACKET: DX 0.000595665 0.000119133 DU -0.817334 0.0385552 DUDX -2636.55 -27.542 494.136 PRESSURE: 3526 -1393.13 23.3244 -1.79845 23.3244 -1309.05 50.0076 -1.79845 50.0076 -1389.3 GPRESSURE: 3526 -1400.47 21.9552 -3.17567 24.133 -1314.62 50.3462 -1.79842 49.8421 -1398.35 ENERGY: 3526 3210.5010 4104.4119 5660.3478 12.8589 -111014.5129 6619.2862 0.0000 0.0000 0.0000 -91407.1070 0.0000 -91407.1070 -91407.1070 0.0000 -1363.8227 -1371.1476 389376.0663 -1363.8227 -1371.1476 LINE MINIMIZER BRACKET: DX 0.000595665 1.19133e-05 DU -0.817334 0.00832632 DUDX -2636.55 -27.542 24.6264 PRESSURE: 3527 -1393.26 23.3033 -1.77828 23.3033 -1309.24 49.9716 -1.77828 49.9716 -1389.44 GPRESSURE: 3527 -1400.47 21.9443 -3.13557 24.1071 -1314.73 50.3232 -1.75207 49.8149 -1398.41 ENERGY: 3527 3210.5171 4104.4114 5660.3481 12.8599 -111014.5233 6619.2693 0.0000 0.0000 0.0000 -91407.1175 0.0000 -91407.1175 -91407.1175 0.0000 -1363.9788 -1371.2045 389376.0663 -1363.9788 -1371.2045 LINE MINIMIZER BRACKET: DX 1.19133e-06 1.0722e-05 DU -0.00218446 0.0105108 DUDX -27.542 -22.3237 24.6264 PRESSURE: 3528 -1393.25 23.3055 -1.78013 23.3055 -1309.22 49.9749 -1.78013 49.9749 -1389.43 GPRESSURE: 3528 -1400.47 21.9455 -3.13949 24.1098 -1314.72 50.3252 -1.75651 49.8173 -1398.41 ENERGY: 3528 3210.5155 4104.4114 5660.3480 12.8598 -111014.5232 6619.2710 0.0000 0.0000 0.0000 -91407.1175 0.0000 -91407.1175 -91407.1175 0.0000 -1363.9642 -1371.1998 389376.0663 -1363.9642 -1371.1998 LINE MINIMIZER BRACKET: DX 1.19133e-06 1.0722e-06 DU -0.00218446 7.951e-05 DUDX -27.542 -22.3237 -17.629 PRESSURE: 3529 -1393.26 23.3033 -1.77828 23.3033 -1309.24 49.9716 -1.77828 49.9716 -1389.44 GPRESSURE: 3529 -1400.47 21.9443 -3.13557 24.1071 -1314.73 50.3232 -1.75207 49.8149 -1398.41 ENERGY: 3529 3210.5171 4104.4114 5660.3481 12.8599 -111014.5233 6619.2693 0.0000 0.0000 0.0000 -91407.1175 0.0000 -91407.1175 -91407.1175 0.0000 -1363.9788 -1371.2045 389376.0663 -1363.9788 -1371.2045 LINE MINIMIZER REDUCING GRADIENT FROM 4797.89 TO 4.79789 PRESSURE: 3530 -1388.85 20.6652 -1.13174 20.6652 -1310.87 48.8979 -1.13174 48.8979 -1392.51 GPRESSURE: 3530 -1393.65 19.5165 -2.98296 22.3643 -1313.39 50.1539 -1.41757 49.0661 -1398.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3530 3211.2503 4104.5581 5660.3149 12.8178 -111018.3719 6620.2483 0.0000 0.0000 0.0000 -91409.1825 0.0000 -91409.1825 -91409.1825 0.0000 -1364.0805 -1368.4980 389376.0663 -1364.0805 -1368.4980 PRESSURE: 3531 -1385.04 18.0268 -0.4168 18.0268 -1312.95 47.8963 -0.4168 47.8963 -1395.94 GPRESSURE: 3531 -1387.06 17.0872 -2.7677 20.6143 -1312.13 50.0458 -1.0277 48.3835 -1398.52 ENERGY: 3531 3213.0993 4105.0407 5660.2895 12.7821 -111022.2641 6621.2949 0.0000 0.0000 0.0000 -91409.7576 0.0000 -91409.7576 -91409.7576 0.0000 -1364.6444 -1365.9041 389376.0663 -1364.6444 -1365.9041 PRESSURE: 3532 -1378.88 12.7285 0.973141 12.7285 -1318.34 45.797 0.973141 45.797 -1403.92 GPRESSURE: 3532 -1374.22 12.175 -2.40347 17.0606 -1309.79 49.7099 -0.313366 46.8937 -1398.78 ENERGY: 3532 3220.1482 4107.0150 5660.2620 12.7298 -111030.0648 6623.5906 0.0000 0.0000 0.0000 -91406.3190 0.0000 -91406.3190 -91406.3190 0.0000 -1367.0446 -1360.9304 389376.0663 -1367.0446 -1360.9304 LINE MINIMIZER BRACKET: DX 0.00059403 0.00118806 DU -0.575047 3.43853 DUDX -2229.98 339.176 5482.43 PRESSURE: 3533 -1385.5 18.3623 -0.514922 18.3623 -1312.65 48.0234 -0.514922 48.0234 -1395.5 GPRESSURE: 3533 -1387.9 17.3954 -2.80053 20.8348 -1312.28 50.0568 -1.0822 48.4698 -1398.54 ENERGY: 3533 3212.7964 4104.9591 5660.2924 12.7863 -111021.7625 6621.1553 0.0000 0.0000 0.0000 -91409.7729 0.0000 -91409.7729 -91409.7729 0.0000 -1364.5509 -1366.2396 389376.0663 -1364.5509 -1366.2396 LINE MINIMIZER BRACKET: DX 0.000516966 7.70646e-05 DU -0.590385 0.0153381 DUDX -2229.98 5.75595 339.176 PRESSURE: 3534 -1385.82 18.5885 -0.578016 18.5885 -1312.47 48.1123 -0.578016 48.1123 -1395.19 GPRESSURE: 3534 -1388.47 17.6029 -2.81949 20.9842 -1312.4 50.068 -1.11658 48.5318 -1398.52 ENERGY: 3534 3212.6038 4104.9076 5660.2944 12.7893 -111021.4264 6621.0623 0.0000 0.0000 0.0000 -91409.7690 0.0000 -91409.7690 -91409.7690 0.0000 -1364.4925 -1366.4661 389376.0663 -1364.4925 -1366.4661 LINE MINIMIZER BRACKET: DX 5.16966e-05 7.70646e-05 DU -0.00386357 0.0153381 DUDX -217.89 5.75595 339.176 PRESSURE: 3535 -1385.54 18.3879 -0.523051 18.3879 -1312.63 48.0308 -0.523051 48.0308 -1395.47 GPRESSURE: 3535 -1387.96 17.4194 -2.8041 20.8528 -1312.29 50.0563 -1.08745 48.4747 -1398.53 ENERGY: 3535 3212.7768 4104.9539 5660.2926 12.7866 -111021.7275 6621.1460 0.0000 0.0000 0.0000 -91409.7717 0.0000 -91409.7717 -91409.7717 0.0000 -1364.5436 -1366.2607 389376.0663 -1364.5436 -1366.2607 LINE MINIMIZER BRACKET: DX 5.16966e-06 7.70646e-05 DU -0.00124274 0.0153381 DUDX -16.6067 5.75595 339.176 PRESSURE: 3536 -1385.51 18.3646 -0.515519 18.3646 -1312.65 48.0244 -0.515519 48.0244 -1395.5 GPRESSURE: 3536 -1387.91 17.3976 -2.80069 20.8363 -1312.28 50.0569 -1.08252 48.4705 -1398.54 ENERGY: 3536 3212.7945 4104.9586 5660.2924 12.7864 -111021.7592 6621.1544 0.0000 0.0000 0.0000 -91409.7729 0.0000 -91409.7729 -91409.7729 0.0000 -1364.5503 -1366.2418 389376.0663 -1364.5503 -1366.2418 LINE MINIMIZER BRACKET: DX 4.65269e-06 5.16966e-07 DU -0.0012674 2.46603e-05 DUDX -16.6067 3.51952 5.75595 LINE MINIMIZER REDUCING GRADIENT FROM 5323.29 TO 5.32329 PRESSURE: 3537 -1389.99 21.4225 -2.2806 21.4225 -1314.27 47.8045 -2.2806 47.8045 -1398.13 GPRESSURE: 3537 -1389.02 19.8183 -4.32979 23.419 -1312.06 50.9863 -1.96832 48.3446 -1397.61 ENERGY: 3537 3214.3366 4105.0610 5660.2518 12.7800 -111026.6915 6622.3057 0.0000 0.0000 0.0000 -91411.9564 0.0000 -91411.9564 -91411.9564 0.0000 -1367.4604 -1366.2298 389376.0663 -1367.4604 -1366.2298 PRESSURE: 3538 -1394.93 24.4522 -4.04561 24.4522 -1316.29 47.5758 -4.04561 47.5758 -1401.2 GPRESSURE: 3538 -1390.21 22.208 -5.8659 25.9688 -1311.84 51.9007 -2.86821 48.2077 -1396.78 ENERGY: 3538 3216.8433 4105.4908 5660.2175 12.7766 -111031.6420 6623.5218 0.0000 0.0000 0.0000 -91412.7920 0.0000 -91412.7920 -91412.7920 0.0000 -1370.8080 -1366.2770 389376.0663 -1370.8080 -1366.2770 PRESSURE: 3539 -1406.25 30.435 -7.42707 30.435 -1321.61 47.2114 -7.42707 47.2114 -1408.53 GPRESSURE: 3539 -1392.89 26.8986 -8.82829 30.9786 -1311.5 53.8164 -4.55287 48.0206 -1395.25 ENERGY: 3539 3224.7529 4107.3314 5660.1680 12.7787 -111041.5815 6626.1490 0.0000 0.0000 0.0000 -91410.4015 0.0000 -91410.4015 -91410.4015 0.0000 -1378.7985 -1366.5434 389376.0663 -1378.7985 -1366.5434 LINE MINIMIZER BRACKET: DX 0.000538532 0.00107706 DU -0.835668 2.39051 DUDX -2799.92 -275.963 4774.83 PRESSURE: 3540 -1396.01 25.0541 -4.37435 25.0541 -1316.77 47.54 -4.37435 47.54 -1401.86 GPRESSURE: 3540 -1390.49 22.6827 -6.15282 26.4736 -1311.82 52.0926 -3.02342 48.1898 -1396.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3540 3217.4604 4105.6160 5660.2114 12.7763 -111032.6492 6623.7728 0.0000 0.0000 0.0000 -91412.8123 0.0000 -91412.8123 -91412.8123 0.0000 -1371.5448 -1366.3097 389376.0663 -1371.5448 -1366.3097 LINE MINIMIZER BRACKET: DX 0.000107706 0.000969357 DU -0.0202304 2.41074 DUDX -275.963 228.877 4774.83 PRESSURE: 3541 -1395.72 24.8876 -4.29212 24.8876 -1316.64 47.5519 -4.29212 47.5519 -1401.69 GPRESSURE: 3541 -1390.42 22.5502 -6.08161 26.3341 -1311.83 52.042 -2.98844 48.1975 -1396.68 ENERGY: 3541 3217.2871 4105.5803 5660.2131 12.7764 -111032.3836 6623.7036 0.0000 0.0000 0.0000 -91412.8232 0.0000 -91412.8232 -91412.8232 0.0000 -1371.3517 -1366.3109 389376.0663 -1371.3517 -1366.3109 LINE MINIMIZER BRACKET: DX 7.81273e-05 2.9579e-05 DU -0.0311202 0.0108898 DUDX -275.963 90.2185 228.877 PRESSURE: 3542 -1395.65 24.8423 -4.26715 24.8423 -1316.6 47.5557 -4.26715 47.5557 -1401.64 GPRESSURE: 3542 -1390.41 22.5143 -6.05973 26.2958 -1311.83 52.0292 -2.97617 48.1999 -1396.69 ENERGY: 3542 3217.2418 4105.5711 5660.2135 12.7764 -111032.3090 6623.6853 0.0000 0.0000 0.0000 -91412.8209 0.0000 -91412.8209 -91412.8209 0.0000 -1371.2966 -1366.3072 389376.0663 -1371.2966 -1366.3072 LINE MINIMIZER BRACKET: DX 7.81273e-06 2.9579e-05 DU -0.00221145 0.0108898 DUDX 53.5922 90.2185 228.877 PRESSURE: 3543 -1395.72 24.8876 -4.29212 24.8876 -1316.64 47.5519 -4.29212 47.5519 -1401.69 GPRESSURE: 3543 -1390.42 22.5502 -6.08161 26.3341 -1311.83 52.042 -2.98844 48.1975 -1396.68 ENERGY: 3543 3217.2871 4105.5803 5660.2131 12.7764 -111032.3836 6623.7036 0.0000 0.0000 0.0000 -91412.8232 0.0000 -91412.8232 -91412.8232 0.0000 -1371.3517 -1366.3109 389376.0663 -1371.3517 -1366.3109 LINE MINIMIZER REDUCING GRADIENT FROM 5357.31 TO 5.35731 PRESSURE: 3544 -1393.48 21.8829 -2.79143 21.8829 -1313 50.0766 -2.79143 50.0766 -1397.03 GPRESSURE: 3544 -1391.74 19.8889 -4.69761 23.6256 -1310.19 53.3455 -1.73708 49.3764 -1394.53 ENERGY: 3544 3216.0928 4104.8561 5660.1516 12.8127 -111033.5737 6624.6511 0.0000 0.0000 0.0000 -91415.0094 0.0000 -91415.0094 -91415.0094 0.0000 -1367.8346 -1365.4866 389376.0663 -1367.8346 -1365.4866 PRESSURE: 3545 -1391.63 18.8828 -1.33161 18.8828 -1309.73 52.6563 -1.33161 52.6563 -1392.81 GPRESSURE: 3545 -1393.07 17.2242 -3.37745 20.9136 -1308.54 54.7028 -0.544663 50.612 -1392.47 ENERGY: 3545 3215.7767 4104.3983 5660.0960 12.8535 -111034.7618 6625.6650 0.0000 0.0000 0.0000 -91415.9723 0.0000 -91415.9723 -91415.9723 0.0000 -1364.7236 -1364.6964 389376.0663 -1364.7236 -1364.6964 PRESSURE: 3546 -1389.25 12.8577 1.69077 12.8577 -1304.43 57.7696 1.69077 57.7696 -1385.49 GPRESSURE: 3546 -1395.92 11.835 -0.688189 15.4343 -1305.29 57.3676 1.88851 53.03 -1388.42 ENERGY: 3546 3217.7784 4104.2829 5660.0027 12.9491 -111037.1394 6627.8926 0.0000 0.0000 0.0000 -91414.2336 0.0000 -91414.2336 -91414.2336 0.0000 -1359.7258 -1363.2080 389376.0663 -1359.7258 -1363.2080 LINE MINIMIZER BRACKET: DX 0.000519778 0.00103956 DU -0.962865 1.73868 DUDX -3016.58 -675.3 4009.38 PRESSURE: 3547 -1391.21 18.018 -0.95901 18.018 -1308.89 53.4005 -0.95901 53.4005 -1391.69 GPRESSURE: 3547 -1393.5 16.4519 -3.04881 20.1276 -1308.09 55.0961 -0.252989 50.9674 -1391.9 ENERGY: 3547 3215.8484 4104.3159 5660.0812 12.8661 -111035.1282 6625.9689 0.0000 0.0000 0.0000 -91416.0477 0.0000 -91416.0477 -91416.0477 0.0000 -1363.9287 -1364.4981 389376.0663 -1363.9287 -1364.4981 LINE MINIMIZER BRACKET: DX 0.000149503 0.000890052 DU -0.0753546 1.81403 DUDX -675.3 -1.84848 4009.38 LINE MINIMIZER REDUCING GRADIENT FROM 5502.93 TO 5.50293 PRESSURE: 3548 -1385.19 20.5217 -1.2193 20.5217 -1309.98 53.3673 -1.2193 53.3673 -1388.92 GPRESSURE: 3548 -1390.81 18.3059 -3.57083 21.4996 -1311.56 53.7391 -1.34893 49.7788 -1391.53 ENERGY: 3548 3213.8303 4103.6057 5659.9971 12.9138 -111035.5339 6626.9684 0.0000 0.0000 0.0000 -91418.2185 0.0000 -91418.2185 -91418.2185 0.0000 -1361.3655 -1364.6327 389376.0663 -1361.3655 -1364.6327 PRESSURE: 3549 -1379.7 23.0061 -1.44118 23.0061 -1311.44 53.3072 -1.44118 53.3072 -1386.55 GPRESSURE: 3549 -1388.28 20.1286 -4.07506 22.8455 -1315.03 52.3549 -2.43035 48.5597 -1391.2 ENERGY: 3549 3212.6411 4103.1393 5659.9198 12.9693 -111035.9621 6628.0254 0.0000 0.0000 0.0000 -91419.2673 0.0000 -91419.2673 -91419.2673 0.0000 -1359.2277 -1364.8351 389376.0663 -1359.2277 -1364.8351 PRESSURE: 3550 -1370.05 27.9755 -1.81692 27.9755 -1315.6 53.2795 -1.81692 53.2795 -1382.83 GPRESSURE: 3550 -1383.51 23.7625 -5.07646 25.5171 -1322.1 49.6677 -4.581 46.1984 -1390.55 TIMING: 3550 CPU: 580.66, 0.16089/step Wall: 580.66, 0.16089/step, 0.0201113 hours remaining, 2581.472656 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: 3550 3212.7503 4102.9369 5659.7858 13.1029 -111036.8222 6630.3127 0.0000 0.0000 0.0000 -91417.9337 0.0000 -91417.9337 -91417.9337 0.0000 -1356.1633 -1365.3834 389376.0663 -1356.1633 -1365.3834 LINE MINIMIZER BRACKET: DX 0.000502262 0.00100452 DU -1.0488 1.33359 DUDX -3235.14 -966.843 3571.73 PRESSURE: 3551 -1377.56 24.059 -1.5526 24.059 -1312.24 53.2996 -1.5526 53.2996 -1385.64 GPRESSURE: 3551 -1387.29 20.9011 -4.30953 23.4162 -1316.57 51.7887 -2.91184 48.0612 -1391.05 ENERGY: 3551 3212.3883 4103.0156 5659.8893 12.9949 -111036.1779 6628.4880 0.0000 0.0000 0.0000 -91419.4018 0.0000 -91419.4018 -91419.4018 0.0000 -1358.4825 -1364.9700 389376.0663 -1358.4825 -1364.9700 LINE MINIMIZER BRACKET: DX 0.000211647 0.000792877 DU -0.134506 1.4681 DUDX -966.843 -10.8444 3571.73 PRESSURE: 3552 -1376.78 24.4496 -1.58768 24.4496 -1312.52 53.2945 -1.58768 53.2945 -1385.33 GPRESSURE: 3552 -1386.92 21.1877 -4.39474 23.6251 -1317.1 51.5718 -3.08572 47.8728 -1391.01 ENERGY: 3552 3212.3315 4102.9805 5659.8782 13.0048 -111036.2453 6628.6640 0.0000 0.0000 0.0000 -91419.3864 0.0000 -91419.3864 -91419.3864 0.0000 -1358.2084 -1365.0094 389376.0663 -1358.2084 -1365.0094 LINE MINIMIZER BRACKET: DX 0.000211647 7.92877e-05 DU -0.134506 0.0154331 DUDX -966.843 -10.8444 347.247 PRESSURE: 3553 -1377.48 24.099 -1.54967 24.099 -1312.27 53.2998 -1.54967 53.2998 -1385.61 GPRESSURE: 3553 -1387.25 20.9309 -4.31119 23.4379 -1316.62 51.7677 -2.92299 48.0434 -1391.04 ENERGY: 3553 3212.3817 4103.0119 5659.8882 12.9959 -111036.1835 6628.5056 0.0000 0.0000 0.0000 -91419.4004 0.0000 -91419.4004 -91419.4004 0.0000 -1358.4535 -1364.9727 389376.0663 -1358.4535 -1364.9727 LINE MINIMIZER BRACKET: DX 0.000211647 7.92877e-06 DU -0.134506 0.00141649 DUDX -966.843 -10.8444 24.9819 PRESSURE: 3554 -1377.56 24.0631 -1.55285 24.0631 -1312.25 53.2988 -1.55285 53.2988 -1385.64 GPRESSURE: 3554 -1387.29 20.9041 -4.31024 23.4183 -1316.58 51.7856 -2.91364 48.0587 -1391.05 ENERGY: 3554 3212.3876 4103.0153 5659.8892 12.9950 -111036.1803 6628.4898 0.0000 0.0000 0.0000 -91419.4035 0.0000 -91419.4035 -91419.4035 0.0000 -1358.4814 -1364.9721 389376.0663 -1358.4814 -1364.9721 LINE MINIMIZER BRACKET: DX 7.92877e-07 7.13589e-06 DU -0.00169232 0.00310881 DUDX -10.8444 -7.25726 24.9819 PRESSURE: 3555 -1377.55 24.0662 -1.55261 24.0662 -1312.25 53.2979 -1.55261 53.2979 -1385.64 GPRESSURE: 3555 -1387.28 20.9065 -4.31042 23.4197 -1316.58 51.7829 -2.91467 48.0562 -1391.05 ENERGY: 3555 3212.3870 4103.0149 5659.8891 12.9951 -111036.1773 6628.4914 0.0000 0.0000 0.0000 -91419.3999 0.0000 -91419.3999 -91419.3999 0.0000 -1358.4754 -1364.9689 389376.0663 -1358.4754 -1364.9689 LINE MINIMIZER BRACKET: DX 7.92877e-07 7.13589e-07 DU -0.00169232 0.0035587 DUDX -10.8444 -7.25726 -4.03182 PRESSURE: 3556 -1377.56 24.0631 -1.55285 24.0631 -1312.25 53.2988 -1.55285 53.2988 -1385.64 GPRESSURE: 3556 -1387.29 20.9041 -4.31024 23.4183 -1316.58 51.7856 -2.91364 48.0587 -1391.05 ENERGY: 3556 3212.3876 4103.0153 5659.8892 12.9950 -111036.1803 6628.4898 0.0000 0.0000 0.0000 -91419.4035 0.0000 -91419.4035 -91419.4035 0.0000 -1358.4814 -1364.9721 389376.0663 -1358.4814 -1364.9721 LINE MINIMIZER REDUCING GRADIENT FROM 6252.15 TO 6.25215 PRESSURE: 3557 -1383.75 22.304 -2.12099 22.304 -1313.97 53.2241 -2.12099 53.2241 -1387.12 GPRESSURE: 3557 -1388.08 19.7826 -3.98992 21.5164 -1314.69 52.441 -3.17133 48.8499 -1390.75 ENERGY: 3557 3212.7466 4102.9896 5659.8471 12.9933 -111039.9935 6629.8514 0.0000 0.0000 0.0000 -91421.5655 0.0000 -91421.5655 -91421.5655 0.0000 -1361.6126 -1364.5073 389376.0663 -1361.6126 -1364.5073 PRESSURE: 3558 -1390.53 20.5449 -2.61781 20.5449 -1316.17 53.1689 -2.61781 53.1689 -1389.03 GPRESSURE: 3558 -1389.06 18.6513 -3.61634 19.5996 -1312.87 53.1171 -3.37819 49.6641 -1390.51 ENERGY: 3558 3214.1436 4103.2053 5659.8106 12.9955 -111043.8536 6631.2745 0.0000 0.0000 0.0000 -91422.4241 0.0000 -91422.4241 -91422.4241 0.0000 -1365.2451 -1364.1488 389376.0663 -1365.2451 -1364.1488 PRESSURE: 3559 -1405.64 17.1381 -3.47035 17.1381 -1322.09 53.0786 -3.47035 53.0786 -1394.16 GPRESSURE: 3559 -1391.38 16.4573 -2.78458 15.835 -1309.52 54.5016 -3.71308 51.3131 -1390.21 ENERGY: 3559 3220.0551 4104.3610 5659.7547 13.0113 -111051.6660 6634.3069 0.0000 0.0000 0.0000 -91420.1770 0.0000 -91420.1770 -91420.1770 0.0000 -1373.9652 -1363.7026 389376.0663 -1373.9652 -1363.7026 LINE MINIMIZER BRACKET: DX 0.000459637 0.000919274 DU -0.858526 2.24706 DUDX -3330.91 -407.119 5448.68 PRESSURE: 3560 -1391.91 20.2007 -2.71609 20.2007 -1316.65 53.1685 -2.71609 53.1685 -1389.41 GPRESSURE: 3560 -1389.23 18.4312 -3.54268 19.2221 -1312.5 53.2625 -3.41992 49.837 -1390.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560 3214.5477 4103.2774 5659.8040 12.9964 -111044.5887 6631.5666 0.0000 0.0000 0.0000 -91422.3967 0.0000 -91422.3967 -91422.3967 0.0000 -1365.9896 -1364.0488 389376.0663 -1365.9896 -1364.0488 LINE MINIMIZER BRACKET: DX 0.000459637 9.19274e-05 DU -0.858526 0.0273455 DUDX -3330.91 -407.119 177.846 PRESSURE: 3561 -1390.94 20.4536 -2.63862 20.4536 -1316.32 53.1694 -2.63862 53.1694 -1389.13 GPRESSURE: 3561 -1389.12 18.596 -3.5868 19.4992 -1312.77 53.1592 -3.38228 49.7134 -1390.47 ENERGY: 3561 3214.2561 4103.2252 5659.8087 12.9957 -111044.0694 6631.3586 0.0000 0.0000 0.0000 -91422.4251 0.0000 -91422.4251 -91422.4251 0.0000 -1365.4617 -1364.1237 389376.0663 -1365.4617 -1364.1237 LINE MINIMIZER BRACKET: DX 2.65583e-05 6.5369e-05 DU -0.00100794 0.0283535 DUDX -407.119 -238.125 177.846 PRESSURE: 3562 -1391.11 20.412 -2.65408 20.412 -1316.38 53.1702 -2.65408 53.1702 -1389.18 GPRESSURE: 3562 -1389.14 18.5696 -3.58017 19.4538 -1312.73 53.1784 -3.38954 49.736 -1390.46 ENERGY: 3562 3214.3062 4103.2341 5659.8079 12.9958 -111044.1630 6631.3954 0.0000 0.0000 0.0000 -91422.4237 0.0000 -91422.4237 -91422.4237 0.0000 -1365.5561 -1364.1118 389376.0663 -1365.5561 -1364.1118 LINE MINIMIZER BRACKET: DX 2.65583e-05 1.15841e-05 DU -0.00100794 0.00139856 DUDX -407.119 -238.125 -164.43 PRESSURE: 3563 -1390.94 20.4536 -2.63862 20.4536 -1316.32 53.1694 -2.63862 53.1694 -1389.13 GPRESSURE: 3563 -1389.12 18.596 -3.58681 19.4992 -1312.77 53.1592 -3.38228 49.7134 -1390.47 ENERGY: 3563 3214.2561 4103.2252 5659.8087 12.9957 -111044.0694 6631.3586 0.0000 0.0000 0.0000 -91422.4251 0.0000 -91422.4251 -91422.4251 0.0000 -1365.4617 -1364.1236 389376.0663 -1365.4617 -1364.1236 LINE MINIMIZER REDUCING GRADIENT FROM 4805.31 TO 4.80531 PRESSURE: 3564 -1397 20.7207 -3.95396 20.7207 -1322.21 53.1921 -3.95396 53.1921 -1395 GPRESSURE: 3564 -1389.03 19.6466 -4.28852 20.2975 -1314.23 53.7947 -4.33024 51.1092 -1392.94 ENERGY: 3564 3215.8182 4103.7679 5659.7606 12.9397 -111049.1555 6632.4521 0.0000 0.0000 0.0000 -91424.4170 0.0000 -91424.4170 -91424.4170 0.0000 -1371.4029 -1365.4000 389376.0663 -1371.4029 -1365.4000 PRESSURE: 3565 -1403.51 21.0431 -5.24426 21.0431 -1328.44 53.2395 -5.24426 53.2395 -1401.27 GPRESSURE: 3565 -1389.09 20.7424 -4.97803 21.1371 -1315.71 54.4612 -5.26735 52.5358 -1395.53 ENERGY: 3565 3218.1356 4104.5302 5659.7174 12.8864 -111054.2965 6633.5872 0.0000 0.0000 0.0000 -91425.4397 0.0000 -91425.4397 -91425.4397 0.0000 -1377.7378 -1366.7738 389376.0663 -1377.7378 -1366.7738 PRESSURE: 3566 -1417.65 21.6262 -7.72894 21.6262 -1341.8 53.2833 -7.72894 53.2833 -1414.64 GPRESSURE: 3566 -1389.45 22.828 -6.31719 22.7001 -1318.66 55.7591 -7.10819 55.3617 -1400.66 ENERGY: 3566 3225.0385 4106.7131 5659.6460 12.7874 -111064.5178 6635.9841 0.0000 0.0000 0.0000 -91424.3488 0.0000 -91424.3488 -91424.3488 0.0000 -1391.3646 -1369.5896 389376.0663 -1391.3646 -1369.5896 LINE MINIMIZER BRACKET: DX 0.000518959 0.00103792 DU -1.02269 1.09095 DUDX -2849.03 -891.28 3029.46 PRESSURE: 3567 -1406.61 21.1913 -5.83985 21.1913 -1331.4 53.2456 -5.83985 53.2456 -1404.29 GPRESSURE: 3567 -1389.14 21.2406 -5.30724 21.5143 -1316.39 54.7527 -5.70993 53.1761 -1396.76 ENERGY: 3567 3219.4519 4104.9534 5659.6993 12.8627 -111056.6641 6634.1221 0.0000 0.0000 0.0000 -91425.5747 0.0000 -91425.5747 -91425.5747 0.0000 -1380.7667 -1367.4285 389376.0663 -1380.7667 -1367.4285 LINE MINIMIZER BRACKET: DX 0.00023813 0.000799788 DU -0.134923 1.22587 DUDX -891.28 7.68697 3029.46 PRESSURE: 3568 -1406.31 21.185 -5.78519 21.185 -1331.1 53.2462 -5.78519 53.2462 -1403.98 GPRESSURE: 3568 -1389.15 21.1989 -5.27899 21.4858 -1316.33 54.7244 -5.67066 53.1135 -1396.63 ENERGY: 3568 3219.3131 4104.9090 5659.7010 12.8651 -111056.4329 6634.0682 0.0000 0.0000 0.0000 -91425.5764 0.0000 -91425.5764 -91425.5764 0.0000 -1380.4661 -1367.3681 389376.0663 -1380.4661 -1367.3681 LINE MINIMIZER BRACKET: DX 0.000214317 2.3813e-05 DU -0.136697 0.00177368 DUDX -891.28 -82.1991 7.68697 PRESSURE: 3569 -1406.39 21.1846 -5.79847 21.1846 -1331.19 53.2476 -5.79847 53.2476 -1404.07 GPRESSURE: 3569 -1389.15 21.2076 -5.2856 21.4911 -1316.35 54.7333 -5.67964 53.1317 -1396.68 ENERGY: 3569 3219.3494 4104.9206 5659.7006 12.8645 -111056.4987 6634.0823 0.0000 0.0000 0.0000 -91425.5813 0.0000 -91425.5813 -91425.5813 0.0000 -1380.5500 -1367.3893 389376.0663 -1380.5500 -1367.3893 LINE MINIMIZER BRACKET: DX 6.24639e-06 1.75666e-05 DU -0.00491163 0.00668531 DUDX -82.1991 -58.6417 7.68697 PRESSURE: 3570 -1406.42 21.1854 -5.80289 21.1854 -1331.21 53.247 -5.80289 53.247 -1404.09 GPRESSURE: 3570 -1389.15 21.2109 -5.28807 21.4937 -1316.35 54.7349 -5.68301 53.1358 -1396.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3570 3219.3596 4104.9239 5659.7005 12.8643 -111056.5157 6634.0863 0.0000 0.0000 0.0000 -91425.5811 0.0000 -91425.5811 -91425.5811 0.0000 -1380.5721 -1367.3936 389376.0663 -1380.5721 -1367.3936 LINE MINIMIZER BRACKET: DX 6.24639e-06 1.75666e-06 DU -0.00491163 0.000207196 DUDX -82.1991 -58.6417 -52.0073 PRESSURE: 3571 -1406.39 21.1846 -5.79847 21.1846 -1331.19 53.2476 -5.79847 53.2476 -1404.07 GPRESSURE: 3571 -1389.15 21.2076 -5.2856 21.4911 -1316.35 54.7333 -5.67964 53.1317 -1396.68 ENERGY: 3571 3219.3494 4104.9206 5659.7006 12.8645 -111056.4987 6634.0823 0.0000 0.0000 0.0000 -91425.5813 0.0000 -91425.5813 -91425.5813 0.0000 -1380.5500 -1367.3893 389376.0663 -1380.5500 -1367.3893 LINE MINIMIZER REDUCING GRADIENT FROM 5415.34 TO 5.41534 PRESSURE: 3572 -1401.46 19.8222 -5.61287 19.8222 -1327.51 53.6147 -5.61287 53.6147 -1399.5 GPRESSURE: 3572 -1388.38 19.9355 -5.67616 20.0005 -1314.41 54.9063 -6.19469 53.8795 -1393.3 ENERGY: 3572 3218.1007 4105.0027 5659.6540 12.7943 -111058.2415 6635.1848 0.0000 0.0000 0.0000 -91427.5050 0.0000 -91427.5050 -91427.5050 0.0000 -1376.1541 -1365.3657 389376.0663 -1376.1541 -1365.3657 PRESSURE: 3573 -1396.91 18.4764 -5.34824 18.4764 -1324.22 54.0347 -5.34824 54.0347 -1395.35 GPRESSURE: 3573 -1387.7 18.6627 -6.00348 18.5102 -1312.54 55.1364 -6.6503 54.6776 -1390.05 ENERGY: 3573 3217.6744 4105.3196 5659.6135 12.7311 -111060.0142 6636.3301 0.0000 0.0000 0.0000 -91428.3455 0.0000 -91428.3455 -91428.3455 0.0000 -1372.1622 -1363.4297 389376.0663 -1372.1622 -1363.4297 PRESSURE: 3574 -1389.1 15.8766 -4.79403 15.8766 -1318.91 54.856 -4.79403 54.856 -1388.18 GPRESSURE: 3574 -1386.65 16.1616 -6.6715 15.562 -1309.06 55.5712 -7.57564 56.2539 -1383.74 ENERGY: 3574 3219.2904 4106.6574 5659.5506 12.6255 -111063.6558 6638.7515 0.0000 0.0000 0.0000 -91426.7805 0.0000 -91426.7805 -91426.7805 0.0000 -1365.3945 -1359.8156 389376.0663 -1365.3945 -1359.8156 LINE MINIMIZER BRACKET: DX 0.000462101 0.000924202 DU -0.840497 1.56494 DUDX -3027.93 -639.755 4142.06 PRESSURE: 3575 -1395.74 18.1138 -5.29025 18.1138 -1323.44 54.1535 -5.29025 54.1535 -1394.29 GPRESSURE: 3575 -1387.53 18.3183 -6.10814 18.1053 -1312.09 55.2011 -6.79142 54.8989 -1389.18 ENERGY: 3575 3217.7013 4105.4475 5659.6035 12.7150 -111060.5239 6636.6517 0.0000 0.0000 0.0000 -91428.4050 0.0000 -91428.4050 -91428.4050 0.0000 -1371.1563 -1362.9315 389376.0663 -1371.1563 -1362.9315 LINE MINIMIZER BRACKET: DX 0.000126715 0.000797487 DU -0.0595497 1.62449 DUDX -639.755 15.3546 4142.06 PRESSURE: 3576 -1395.85 18.1464 -5.29423 18.1464 -1323.52 54.141 -5.29423 54.141 -1394.39 GPRESSURE: 3576 -1387.54 18.3486 -6.09606 18.1417 -1312.13 55.1938 -6.77608 54.8762 -1389.26 ENERGY: 3576 3217.6958 4105.4339 5659.6044 12.7165 -111060.4682 6636.6194 0.0000 0.0000 0.0000 -91428.3982 0.0000 -91428.3982 -91428.3982 0.0000 -1371.2510 -1362.9764 389376.0663 -1371.2510 -1362.9764 LINE MINIMIZER BRACKET: DX 1.26715e-05 0.000797487 DU -0.00684446 1.62449 DUDX -50.1453 15.3546 4142.06 PRESSURE: 3577 -1395.75 18.1179 -5.28968 18.1179 -1323.45 54.1542 -5.28968 54.1542 -1394.29 GPRESSURE: 3577 -1387.53 18.3221 -6.10598 18.1098 -1312.1 55.2025 -6.78891 54.8985 -1389.18 ENERGY: 3577 3217.7007 4105.4461 5659.6036 12.7151 -111060.5185 6636.6484 0.0000 0.0000 0.0000 -91428.4046 0.0000 -91428.4046 -91428.4046 0.0000 -1371.1660 -1362.9363 389376.0663 -1371.1660 -1362.9363 LINE MINIMIZER BRACKET: DX 1.26715e-06 0.000797487 DU -0.000423308 1.62449 DUDX 8.8015 15.3546 4142.06 PRESSURE: 3578 -1395.74 18.1138 -5.29025 18.1138 -1323.44 54.1535 -5.29025 54.1535 -1394.29 GPRESSURE: 3578 -1387.53 18.3183 -6.10814 18.1053 -1312.09 55.2011 -6.79142 54.8989 -1389.18 ENERGY: 3578 3217.7013 4105.4475 5659.6035 12.7150 -111060.5239 6636.6517 0.0000 0.0000 0.0000 -91428.4050 0.0000 -91428.4050 -91428.4050 0.0000 -1371.1563 -1362.9315 389376.0663 -1371.1563 -1362.9315 LINE MINIMIZER REDUCING GRADIENT FROM 5044.35 TO 5.04435 PRESSURE: 3579 -1385.9 19.4064 -4.88457 19.4064 -1316.95 53.4021 -4.88457 53.4021 -1388.04 GPRESSURE: 3579 -1385.32 19.6826 -6.29146 19.2889 -1312.34 54.4977 -7.10918 54.0317 -1387.84 ENERGY: 3579 3215.0043 4105.0859 5659.5706 12.6985 -111060.1565 6637.5368 0.0000 0.0000 0.0000 -91430.2604 0.0000 -91430.2604 -91430.2604 0.0000 -1363.6306 -1361.8322 389376.0663 -1363.6306 -1361.8322 PRESSURE: 3580 -1376.42 20.6872 -4.38695 20.6872 -1310.8 52.7106 -4.38695 52.7106 -1382.14 GPRESSURE: 3580 -1383.17 21.0308 -6.41133 20.45 -1312.6 53.8563 -7.35926 53.2237 -1386.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3580 3213.0666 4104.9286 5659.5425 12.6862 -111059.7846 6638.4617 0.0000 0.0000 0.0000 -91431.0991 0.0000 -91431.0991 -91431.0991 0.0000 -1356.4516 -1360.7723 389376.0663 -1356.4516 -1360.7723 PRESSURE: 3581 -1358.68 23.2241 -3.29971 23.2241 -1299.6 51.3006 -3.29971 51.3006 -1371.36 GPRESSURE: 3581 -1379.15 23.6711 -6.60952 22.7121 -1313.27 52.5522 -7.83365 51.5934 -1384.12 ENERGY: 3581 3211.4684 4105.2270 5659.5008 12.6741 -111059.1065 6640.4333 0.0000 0.0000 0.0000 -91429.8030 0.0000 -91429.8030 -91429.8030 0.0000 -1343.2108 -1358.8484 389376.0663 -1343.2108 -1358.8484 LINE MINIMIZER BRACKET: DX 0.000466437 0.000932873 DU -0.838639 1.29607 DUDX -2893.37 -741.893 3565.47 PRESSURE: 3582 -1373.24 21.1118 -4.20747 21.1118 -1308.75 52.4426 -4.20747 52.4426 -1380.2 GPRESSURE: 3582 -1382.47 21.4756 -6.45075 20.8292 -1312.71 53.6052 -7.44531 52.9165 -1386.15 ENERGY: 3582 3212.5702 4104.9218 5659.5338 12.6829 -111059.6847 6638.7931 0.0000 0.0000 0.0000 -91431.1830 0.0000 -91431.1830 -91431.1830 0.0000 -1354.0642 -1360.4430 389376.0663 -1354.0642 -1360.4430 LINE MINIMIZER BRACKET: DX 0.000162369 0.000770504 DU -0.0838942 1.37997 DUDX -741.893 7.35254 3565.47 PRESSURE: 3583 -1373.57 21.0743 -4.22078 21.0743 -1308.94 52.4701 -4.22078 52.4701 -1380.39 GPRESSURE: 3583 -1382.55 21.4361 -6.44212 20.7966 -1312.68 53.6309 -7.43137 52.9482 -1386.19 ENERGY: 3583 3212.6157 4104.9213 5659.5347 12.6832 -111059.6946 6638.7597 0.0000 0.0000 0.0000 -91431.1799 0.0000 -91431.1799 -91431.1799 0.0000 -1354.3009 -1360.4755 389376.0663 -1354.3009 -1360.4755 LINE MINIMIZER BRACKET: DX 1.62369e-05 0.000770504 DU -0.00302415 1.37997 DUDX -67.5624 7.35254 3565.47 PRESSURE: 3584 -1373.27 21.1078 -4.20827 21.1078 -1308.77 52.4454 -4.20827 52.4454 -1380.22 GPRESSURE: 3584 -1382.48 21.4715 -6.44942 20.8257 -1312.71 53.6078 -7.44357 52.9198 -1386.15 ENERGY: 3584 3212.5747 4104.9217 5659.5339 12.6829 -111059.6841 6638.7897 0.0000 0.0000 0.0000 -91431.1811 0.0000 -91431.1811 -91431.1811 0.0000 -1354.0863 -1360.4448 389376.0663 -1354.0863 -1360.4448 LINE MINIMIZER BRACKET: DX 1.62369e-06 0.000770504 DU -0.00182777 1.37997 DUDX -0.139456 7.35254 3565.47 LINE MINIMIZER REDUCING GRADIENT FROM 5239.15 TO 5.23915 PRESSURE: 3585 -1373.29 20.4 -4.05483 20.4 -1303.89 52.7568 -4.05483 52.7568 -1377.3 GPRESSURE: 3585 -1381.95 19.7019 -5.02301 18.8043 -1311.4 53.8014 -6.04235 53.2518 -1383.65 ENERGY: 3585 3212.2616 4104.8396 5659.4948 12.6967 -111062.2166 6639.8042 0.0000 0.0000 0.0000 -91433.1196 0.0000 -91433.1196 -91433.1196 0.0000 -1351.4918 -1358.9990 389376.0663 -1351.4918 -1358.9990 PRESSURE: 3586 -1373.67 19.6601 -3.85034 19.6601 -1299.4 53.0239 -3.85034 53.0239 -1374.77 GPRESSURE: 3586 -1381.49 17.8872 -3.56676 16.7384 -1310.15 53.9544 -4.61218 53.5368 -1381.23 ENERGY: 3586 3212.5137 4104.9284 5659.4607 12.7139 -111064.7991 6640.8566 0.0000 0.0000 0.0000 -91434.3258 0.0000 -91434.3258 -91434.3258 0.0000 -1349.2806 -1357.6228 389376.0663 -1349.2806 -1357.6228 PRESSURE: 3587 -1375.57 18.232 -3.38916 18.232 -1291.4 53.5899 -3.38916 53.5899 -1370.63 GPRESSURE: 3587 -1380.78 14.2826 -0.644125 12.6132 -1307.66 54.2905 -1.74647 54.1385 -1376.39 ENERGY: 3587 3214.7149 4105.6186 5659.4071 12.7582 -111069.9720 6643.0785 0.0000 0.0000 0.0000 -91434.3946 0.0000 -91434.3946 -91434.3946 0.0000 -1345.8639 -1354.9427 389376.0663 -1345.8639 -1354.9427 PRESSURE: 3588 -1383.53 15.3491 -2.07098 15.3491 -1279.35 55.1172 -2.07098 55.1172 -1366.23 GPRESSURE: 3588 -1379.83 6.94779 5.43664 4.18121 -1302.76 55.3604 4.20411 55.7347 -1366.9 ENERGY: 3588 3225.9250 4109.0466 5659.3580 12.8872 -111080.3511 6648.0176 0.0000 0.0000 0.0000 -91425.1166 0.0000 -91425.1166 -91425.1166 0.0000 -1343.0363 -1349.8303 389376.0663 -1343.0363 -1349.8303 LINE MINIMIZER BRACKET: DX 0.000892195 0.00178439 DU -0.0688487 9.27801 DUDX -1772.48 1704.51 8706.55 PRESSURE: 3589 -1374.52 18.9206 -3.63082 18.9206 -1295.08 53.3202 -3.63082 53.3202 -1372.48 GPRESSURE: 3589 -1381.13 16.0169 -2.05641 14.5989 -1308.87 54.1295 -3.12934 53.8534 -1378.73 ENERGY: 3589 3213.3795 4105.2032 5659.4303 12.7354 -111067.5253 6641.9959 0.0000 0.0000 0.0000 -91434.7810 0.0000 -91434.7810 -91434.7810 0.0000 -1347.3599 -1356.2419 389376.0663 -1347.3599 -1356.2419 LINE MINIMIZER BRACKET: DX 0.000465419 0.000426776 DU -0.455217 0.386368 DUDX -1772.48 39.6164 1704.51 PRESSURE: 3590 -1374.43 18.9951 -3.66162 18.9951 -1295.51 53.2796 -3.66162 53.2796 -1372.72 GPRESSURE: 3590 -1381.18 16.2052 -2.21547 14.8132 -1309.01 54.1019 -3.2859 53.8108 -1379 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3590 3213.2652 4105.1674 5659.4331 12.7330 -111067.2679 6641.8801 0.0000 0.0000 0.0000 -91434.7891 0.0000 -91434.7891 -91434.7891 0.0000 -1347.5509 -1356.3948 389376.0663 -1347.5509 -1356.3948 LINE MINIMIZER BRACKET: DX 0.000418877 4.65419e-05 DU -0.463346 0.00812977 DUDX -1772.48 -141.742 39.6164 PRESSURE: 3591 -1374.43 18.9776 -3.65754 18.9776 -1295.41 53.2884 -3.65754 53.2884 -1372.66 GPRESSURE: 3591 -1381.15 16.1617 -2.1826 14.7642 -1308.98 54.108 -3.25385 53.8201 -1378.94 ENERGY: 3591 3213.2903 4105.1752 5659.4325 12.7336 -111067.3207 6641.9060 0.0000 0.0000 0.0000 -91434.7832 0.0000 -91434.7832 -91434.7832 0.0000 -1347.5029 -1356.3557 389376.0663 -1347.5029 -1356.3557 LINE MINIMIZER BRACKET: DX 0.000418877 1.04244e-05 DU -0.463346 0.00595577 DUDX -1772.48 -141.742 -101.111 PRESSURE: 3592 -1374.43 18.9951 -3.66162 18.9951 -1295.51 53.2796 -3.66162 53.2796 -1372.72 GPRESSURE: 3592 -1381.18 16.2052 -2.21547 14.8132 -1309.01 54.1019 -3.28591 53.8108 -1379 ENERGY: 3592 3213.2652 4105.1674 5659.4331 12.7330 -111067.2680 6641.8801 0.0000 0.0000 0.0000 -91434.7892 0.0000 -91434.7892 -91434.7892 0.0000 -1347.5509 -1356.3948 389376.0663 -1347.5509 -1356.3948 LINE MINIMIZER REDUCING GRADIENT FROM 5312.53 TO 5.31253 PRESSURE: 3593 -1381.71 22.5492 -5.69653 22.5492 -1305.91 53.386 -5.69653 53.386 -1382.45 GPRESSURE: 3593 -1378.45 20.5981 -2.71704 18.1264 -1308.66 52.8788 -3.93854 52.9633 -1378.34 ENERGY: 3593 3217.1049 4106.0541 5659.3189 12.7892 -111076.4903 6643.8280 0.0000 0.0000 0.0000 -91437.3951 0.0000 -91437.3951 -91437.3951 0.0000 -1356.6914 -1355.1473 389376.0663 -1356.6914 -1355.1473 PRESSURE: 3594 -1390.61 26.1604 -7.60576 26.1604 -1317.89 53.5087 -7.60576 53.5087 -1393.6 GPRESSURE: 3594 -1376.12 24.9844 -3.15243 21.4159 -1308.6 51.6868 -4.53514 52.1493 -1377.89 ENERGY: 3594 3223.9736 4107.7813 5659.2224 12.8558 -111085.8382 6645.9405 0.0000 0.0000 0.0000 -91436.0646 0.0000 -91436.0646 -91436.0646 0.0000 -1367.3679 -1354.2067 389376.0663 -1367.3679 -1354.2067 LINE MINIMIZER BRACKET: DX 0.000877418 0.000877418 DU -2.60599 1.33058 DUDX -5312.53 -730.572 3867.8 PRESSURE: 3595 -1383.03 23.1226 -6.03926 23.1226 -1307.72 53.4183 -6.03926 53.4183 -1384.13 GPRESSURE: 3595 -1378.02 21.2994 -2.81685 18.6533 -1308.59 52.696 -4.06584 52.843 -1378.22 ENERGY: 3595 3218.0152 4106.2776 5659.3020 12.7993 -111077.9708 6644.1601 0.0000 0.0000 0.0000 -91437.4166 0.0000 -91437.4166 -91437.4166 0.0000 -1358.2922 -1354.9433 389376.0663 -1358.2922 -1354.9433 LINE MINIMIZER BRACKET: DX 0.000142636 0.000734782 DU -0.02145 1.35203 DUDX -730.572 15.5396 3867.8 PRESSURE: 3596 -1382.9 23.0704 -6.00206 23.0704 -1307.53 53.4147 -6.00206 53.4147 -1383.96 GPRESSURE: 3596 -1378.07 21.2345 -2.80389 18.6065 -1308.59 52.7136 -4.05059 52.8547 -1378.23 ENERGY: 3596 3217.9205 4106.2542 5659.3037 12.7983 -111077.8204 6644.1267 0.0000 0.0000 0.0000 -91437.4170 0.0000 -91437.4170 -91437.4170 0.0000 -1358.1282 -1354.9612 389376.0663 -1358.1282 -1354.9612 LINE MINIMIZER BRACKET: DX 0.000128372 1.42636e-05 DU -0.021813 0.000362958 DUDX -730.572 -59.1305 15.5396 PRESSURE: 3597 -1382.95 23.0868 -6.01708 23.0868 -1307.6 53.4129 -6.01708 53.4129 -1384.02 GPRESSURE: 3597 -1378.06 21.2554 -2.81053 18.6212 -1308.59 52.7045 -4.05812 52.8474 -1378.22 ENERGY: 3597 3217.9535 4106.2624 5659.3031 12.7987 -111077.8762 6644.1383 0.0000 0.0000 0.0000 -91437.4202 0.0000 -91437.4202 -91437.4202 0.0000 -1358.1887 -1354.9583 389376.0663 -1358.1887 -1354.9583 LINE MINIMIZER BRACKET: DX 4.98607e-06 9.27753e-06 DU -0.00327096 0.00363391 DUDX -59.1305 -33.027 15.5396 PRESSURE: 3598 -1382.96 23.0906 -6.01916 23.0906 -1307.61 53.413 -6.01916 53.413 -1384.03 GPRESSURE: 3598 -1378.06 21.2601 -2.81102 18.6247 -1308.59 52.7032 -4.05881 52.8465 -1378.22 ENERGY: 3598 3217.9597 4106.2639 5659.3030 12.7987 -111077.8861 6644.1405 0.0000 0.0000 0.0000 -91437.4203 0.0000 -91437.4203 -91437.4203 0.0000 -1358.1995 -1354.9571 389376.0663 -1358.1995 -1354.9571 LINE MINIMIZER BRACKET: DX 9.27753e-07 8.34977e-06 DU -7.50738e-05 0.00370899 DUDX -33.027 -28.1716 15.5396 PRESSURE: 3599 -1382.97 23.0948 -6.02145 23.0948 -1307.62 53.4127 -6.02145 53.4127 -1384.04 GPRESSURE: 3599 -1378.05 21.265 -2.81189 18.6284 -1308.59 52.7017 -4.05975 52.8453 -1378.22 ENERGY: 3599 3217.9652 4106.2653 5659.3029 12.7988 -111077.8944 6644.1425 0.0000 0.0000 0.0000 -91437.4198 0.0000 -91437.4198 -91437.4198 0.0000 -1358.2085 -1354.9556 389376.0663 -1358.2085 -1354.9556 LINE MINIMIZER BRACKET: DX 9.27753e-07 8.34977e-07 DU -7.50738e-05 0.000542618 DUDX -33.027 -28.1716 -23.7999 PRESSURE: 3600 -1382.96 23.0906 -6.01916 23.0906 -1307.61 53.413 -6.01916 53.413 -1384.03 GPRESSURE: 3600 -1378.06 21.2601 -2.81102 18.6247 -1308.59 52.7032 -4.05881 52.8465 -1378.22 TIMING: 3600 CPU: 588.578, 0.158345/step Wall: 588.578, 0.158345/step, 0.0175939 hours remaining, 2581.453125 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: 3600 3217.9597 4106.2639 5659.3030 12.7987 -111077.8861 6644.1405 0.0000 0.0000 0.0000 -91437.4203 0.0000 -91437.4203 -91437.4203 0.0000 -1358.1995 -1354.9571 389376.0663 -1358.1995 -1354.9571 LINE MINIMIZER REDUCING GRADIENT FROM 5078.13 TO 5.07813 PRESSURE: 3601 -1380.83 20.9923 -3.91495 20.9923 -1310.33 53.5989 -3.91495 53.5989 -1385.47 GPRESSURE: 3601 -1376.88 19.5091 -1.3741 16.6722 -1309.02 51.9969 -2.71503 52.1498 -1378.5 ENERGY: 3601 3217.9998 4105.7692 5659.2323 12.8148 -111080.1942 6645.1191 0.0000 0.0000 0.0000 -91439.2590 0.0000 -91439.2590 -91439.2590 0.0000 -1358.8779 -1354.8010 389376.0663 -1358.8779 -1354.8010 PRESSURE: 3602 -1378.92 18.9282 -1.76568 18.9282 -1313.33 53.7456 -1.76568 53.7456 -1387.25 GPRESSURE: 3602 -1375.64 17.7826 0.0856972 14.7493 -1309.42 51.2452 -1.34871 51.4037 -1378.83 ENERGY: 3602 3218.6566 4105.4519 5659.1662 12.8362 -111082.4508 6646.1334 0.0000 0.0000 0.0000 -91440.2065 0.0000 -91440.2065 -91440.2065 0.0000 -1359.8344 -1354.6289 389376.0663 -1359.8344 -1354.6289 PRESSURE: 3603 -1376.42 14.8402 2.56215 14.8402 -1320.4 54.1879 2.56215 54.1879 -1391.65 GPRESSURE: 3603 -1373.59 14.3365 2.98053 10.8937 -1310.35 49.878 1.33835 50.0418 -1379.46 ENERGY: 3603 3221.8221 4105.3495 5659.0481 12.8950 -111087.0506 6648.2726 0.0000 0.0000 0.0000 -91439.6634 0.0000 -91439.6634 -91439.6634 0.0000 -1362.8192 -1354.4688 389376.0663 -1362.8192 -1354.4688 LINE MINIMIZER BRACKET: DX 0.000433545 0.000867091 DU -0.947434 0.543084 DUDX -3160.28 -1239.59 2611.89 PRESSURE: 3604 -1377.87 17.5612 -0.369716 17.5612 -1315.48 53.9067 -0.369716 53.9067 -1388.52 GPRESSURE: 3604 -1374.87 16.6321 1.01429 13.4653 -1309.66 50.8069 -0.491041 50.965 -1378.98 ENERGY: 3604 3219.4340 4105.3392 5659.1249 12.8534 -111083.9198 6646.8274 0.0000 0.0000 0.0000 -91440.3409 0.0000 -91440.3409 -91440.3409 0.0000 -1360.6218 -1354.5031 389376.0663 -1360.6218 -1354.5031 LINE MINIMIZER BRACKET: DX 0.000288018 0.000579072 DU -0.134436 0.67752 DUDX -1239.59 37.8933 2611.89 PRESSURE: 3605 -1377.97 17.706 -0.511824 17.706 -1315.27 53.8861 -0.511824 53.8861 -1388.39 GPRESSURE: 3605 -1374.94 16.7557 0.918674 13.6024 -1309.65 50.8468 -0.578424 51.0041 -1378.97 ENERGY: 3605 3219.3440 4105.3470 5659.1289 12.8516 -111083.7796 6646.7573 0.0000 0.0000 0.0000 -91440.3508 0.0000 -91440.3508 -91440.3508 0.0000 -1360.5432 -1354.5217 389376.0663 -1360.5432 -1354.5217 LINE MINIMIZER BRACKET: DX 0.000259216 2.88018e-05 DU -0.144335 0.0098996 DUDX -1239.59 -89.9245 37.8933 PRESSURE: 3606 -1377.95 17.6934 -0.497884 17.6934 -1315.3 53.8898 -0.497884 53.8898 -1388.4 GPRESSURE: 3606 -1374.93 16.7455 0.927473 13.5907 -1309.65 50.8442 -0.569916 51.0015 -1378.97 ENERGY: 3606 3219.3532 4105.3461 5659.1285 12.8517 -111083.7938 6646.7645 0.0000 0.0000 0.0000 -91440.3496 0.0000 -91440.3496 -91440.3496 0.0000 -1360.5509 -1354.5194 389376.0663 -1360.5509 -1354.5194 LINE MINIMIZER BRACKET: DX 0.000259216 2.98634e-06 DU -0.144335 0.00117275 DUDX -1239.59 -89.9245 -76.6672 PRESSURE: 3607 -1377.97 17.706 -0.511824 17.706 -1315.27 53.8861 -0.511824 53.8861 -1388.39 GPRESSURE: 3607 -1374.94 16.7557 0.918674 13.6024 -1309.65 50.8468 -0.578424 51.0041 -1378.97 ENERGY: 3607 3219.3440 4105.3470 5659.1289 12.8516 -111083.7796 6646.7573 0.0000 0.0000 0.0000 -91440.3508 0.0000 -91440.3508 -91440.3508 0.0000 -1360.5432 -1354.5217 389376.0663 -1360.5432 -1354.5217 LINE MINIMIZER REDUCING GRADIENT FROM 5261.03 TO 5.26103 PRESSURE: 3608 -1373.62 17.2654 -2.21313 17.2654 -1311.46 53.1843 -2.21313 53.1843 -1383.45 GPRESSURE: 3608 -1374.1 16.6696 -1.19235 13.9424 -1309.11 51.2304 -2.7231 51.5857 -1379.69 ENERGY: 3608 3217.2645 4104.1425 5659.0850 12.8442 -111083.0988 6647.5162 0.0000 0.0000 0.0000 -91442.2463 0.0000 -91442.2463 -91442.2463 0.0000 -1356.1775 -1354.2989 389376.0663 -1356.1775 -1354.2989 PRESSURE: 3609 -1369.56 16.8087 -3.91867 16.8087 -1307.97 52.5206 -3.91867 52.5206 -1378.87 GPRESSURE: 3609 -1373.26 16.5566 -3.32111 14.2495 -1308.57 51.6554 -4.88765 52.2041 -1380.48 ENERGY: 3609 3215.7060 4103.1005 5659.0462 12.8437 -111082.4188 6648.3090 0.0000 0.0000 0.0000 -91443.4133 0.0000 -91443.4133 -91443.4133 0.0000 -1352.1353 -1354.1035 389376.0663 -1352.1353 -1354.1035 PRESSURE: 3610 -1362.26 16.0126 -7.20583 16.0126 -1301.99 51.1627 -7.20583 51.1627 -1370.56 GPRESSURE: 3610 -1371.51 16.4107 -7.49954 14.9517 -1307.57 52.4751 -9.14583 53.3999 -1382.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3610 3214.1521 4101.5041 5658.9841 12.8632 -111080.9741 6649.9992 0.0000 0.0000 0.0000 -91443.4714 0.0000 -91443.4714 -91443.4714 0.0000 -1344.9340 -1353.6995 389376.0663 -1344.9340 -1353.6995 PRESSURE: 3611 -1351.68 14.413 -13.5738 14.413 -1293.92 48.7569 -13.5738 48.7569 -1357.73 GPRESSURE: 3611 -1368.59 15.9963 -15.8057 16.198 -1305.76 54.4224 -17.6232 56.082 -1385.34 ENERGY: 3611 3217.3096 4100.2639 5658.9216 12.9832 -111078.1409 6653.8204 0.0000 0.0000 0.0000 -91434.8422 0.0000 -91434.8422 -91434.8422 0.0000 -1334.4420 -1353.2314 389376.0663 -1334.4420 -1353.2314 LINE MINIMIZER BRACKET: DX 0.000837443 0.00167489 DU -0.0581027 8.62917 DUDX -1813.57 1644.3 8606.42 PRESSURE: 3612 -1365.63 16.3838 -5.64421 16.3838 -1304.69 51.8149 -5.64421 51.8149 -1374.41 GPRESSURE: 3612 -1372.36 16.4775 -5.50346 14.6117 -1308.04 52.0832 -7.11039 52.8261 -1381.3 ENERGY: 3612 3214.6374 4102.1889 5659.0113 12.8504 -111081.6844 6649.1707 0.0000 0.0000 0.0000 -91443.8257 0.0000 -91443.8257 -91443.8257 0.0000 -1348.2452 -1353.8978 389376.0663 -1348.2452 -1353.8978 LINE MINIMIZER BRACKET: DX 0.000435674 0.000401769 DU -0.412414 0.354312 DUDX -1813.57 -16.0772 1644.3 PRESSURE: 3613 -1365.24 16.3433 -5.79732 16.3433 -1304.41 51.7448 -5.79732 51.7448 -1374 GPRESSURE: 3613 -1372.24 16.468 -5.69959 14.6426 -1307.99 52.1174 -7.31024 52.8787 -1381.35 ENERGY: 3613 3214.5673 4102.1136 5659.0084 12.8514 -111081.5956 6649.2521 0.0000 0.0000 0.0000 -91443.8027 0.0000 -91443.8027 -91443.8027 0.0000 -1347.8830 -1353.8597 389376.0663 -1347.8830 -1353.8597 LINE MINIMIZER BRACKET: DX 0.000435674 4.01769e-05 DU -0.412414 0.0229373 DUDX -1813.57 -16.0772 149.859 PRESSURE: 3614 -1365.59 16.381 -5.65912 16.381 -1304.66 51.8103 -5.65912 51.8103 -1374.38 GPRESSURE: 3614 -1372.35 16.4779 -5.52264 14.6162 -1308.03 52.0891 -7.13008 52.8337 -1381.31 ENERGY: 3614 3214.6302 4102.1813 5659.0110 12.8505 -111081.6771 6649.1788 0.0000 0.0000 0.0000 -91443.8252 0.0000 -91443.8252 -91443.8252 0.0000 -1348.2104 -1353.8955 389376.0663 -1348.2104 -1353.8955 LINE MINIMIZER BRACKET: DX 0.000435674 4.01769e-06 DU -0.412414 0.000424071 DUDX -1813.57 -16.0772 0.495556 LINE MINIMIZER REDUCING GRADIENT FROM 4683.31 TO 4.68331 PRESSURE: 3615 -1373.68 16.0642 -3.73441 16.0642 -1312.31 50.6878 -3.73441 50.6878 -1376.09 GPRESSURE: 3615 -1374.15 16.5133 -2.20965 14.9483 -1313.16 52.4431 -3.3159 54.1161 -1380.11 ENERGY: 3615 3215.3244 4101.8353 5658.9334 12.8144 -111086.2941 6651.1014 0.0000 0.0000 0.0000 -91446.2852 0.0000 -91446.2852 -91446.2852 0.0000 -1354.0279 -1355.8094 389376.0663 -1354.0279 -1355.8094 PRESSURE: 3616 -1383.01 15.7036 -1.65998 15.7036 -1321.24 49.6531 -1.65998 49.6531 -1379.03 GPRESSURE: 3616 -1376.18 16.4651 1.20543 15.1853 -1318.47 52.8871 0.595515 55.4707 -1379.07 ENERGY: 3616 3218.3506 4102.1042 5658.8719 12.7880 -111090.9342 6653.1313 0.0000 0.0000 0.0000 -91445.6881 0.0000 -91445.6881 -91445.6881 0.0000 -1361.0919 -1357.9047 389376.0663 -1361.0919 -1357.9047 LINE MINIMIZER BRACKET: DX 0.000860962 0.000860962 DU -2.45998 0.597132 DUDX -4683.31 -1137.74 2419.04 PRESSURE: 3617 -1376.42 15.9754 -3.12224 15.9754 -1314.96 50.3642 -3.12224 50.3642 -1376.87 GPRESSURE: 3617 -1374.73 16.5264 -1.17702 15.0515 -1314.81 52.5785 -2.12661 54.5373 -1379.77 ENERGY: 3617 3216.0146 4101.8530 5658.9126 12.8051 -111087.7278 6651.7203 0.0000 0.0000 0.0000 -91446.4223 0.0000 -91446.4223 -91446.4223 0.0000 -1356.0836 -1356.4367 389376.0663 -1356.0836 -1356.4367 LINE MINIMIZER BRACKET: DX 0.000267446 0.000593515 DU -0.137096 0.734228 DUDX -1137.74 -34.0171 2419.04 PRESSURE: 3618 -1377.02 15.93 -2.97491 15.93 -1315.55 50.2904 -2.97491 50.2904 -1377.06 GPRESSURE: 3618 -1374.85 16.5029 -0.935288 15.0477 -1315.16 52.6066 -1.8528 54.6278 -1379.69 ENERGY: 3618 3216.1982 4101.8649 5658.9082 12.8032 -111088.0350 6651.8590 0.0000 0.0000 0.0000 -91446.4014 0.0000 -91446.4014 -91446.4014 0.0000 -1356.5450 -1356.5666 389376.0663 -1356.5450 -1356.5666 LINE MINIMIZER BRACKET: DX 0.000267446 5.93515e-05 DU -0.137096 0.0208912 DUDX -1137.74 -34.0171 211.069 PRESSURE: 3619 -1376.48 15.9684 -3.11401 15.9684 -1315.02 50.3564 -3.11401 50.3564 -1376.88 GPRESSURE: 3619 -1374.75 16.5214 -1.15946 15.0485 -1314.85 52.581 -2.10591 54.5463 -1379.75 ENERGY: 3619 3216.0324 4101.8540 5658.9122 12.8049 -111087.7572 6651.7341 0.0000 0.0000 0.0000 -91446.4196 0.0000 -91446.4196 -91446.4196 0.0000 -1356.1281 -1356.4483 389376.0663 -1356.1281 -1356.4483 LINE MINIMIZER BRACKET: DX 0.000267446 5.93515e-06 DU -0.137096 0.00276319 DUDX -1137.74 -34.0171 -9.48664 PRESSURE: 3620 -1376.42 15.9754 -3.12224 15.9754 -1314.96 50.3642 -3.12224 50.3642 -1376.87 GPRESSURE: 3620 -1374.73 16.5264 -1.17702 15.0515 -1314.81 52.5785 -2.12661 54.5373 -1379.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3620 3216.0146 4101.8530 5658.9126 12.8051 -111087.7278 6651.7203 0.0000 0.0000 0.0000 -91446.4223 0.0000 -91446.4223 -91446.4223 0.0000 -1356.0836 -1356.4367 389376.0663 -1356.0836 -1356.4367 LINE MINIMIZER REDUCING GRADIENT FROM 4700.3 TO 4.7003 PRESSURE: 3621 -1377.84 16.8595 -5.53795 16.8595 -1317.97 50.7677 -5.53795 50.7677 -1383.03 GPRESSURE: 3621 -1372.06 18.2187 -3.45767 16.381 -1313.01 52.2682 -3.91663 54.2606 -1381.32 ENERGY: 3621 3217.3868 4102.2154 5658.8761 12.7808 -111091.6887 6652.5031 0.0000 0.0000 0.0000 -91447.9264 0.0000 -91447.9264 -91447.9264 0.0000 -1359.6129 -1355.4647 389376.0663 -1359.6129 -1355.4647 PRESSURE: 3622 -1379.61 17.7769 -7.9317 17.7769 -1321.33 51.2727 -7.9317 51.2727 -1389.59 GPRESSURE: 3622 -1369.48 19.9376 -5.73512 17.7317 -1311.29 52.0559 -5.70234 54.0828 -1383.01 ENERGY: 3622 3219.4285 4102.7404 5658.8441 12.7601 -111095.7027 6653.3116 0.0000 0.0000 0.0000 -91448.6181 0.0000 -91448.6181 -91448.6181 0.0000 -1363.5095 -1354.5949 389376.0663 -1363.5095 -1354.5949 PRESSURE: 3623 -1384.14 19.6188 -12.6746 19.6188 -1328.88 52.2485 -12.6746 52.2485 -1403.6 GPRESSURE: 3623 -1364.54 23.3502 -10.2918 20.4031 -1307.88 51.5925 -9.28116 53.6827 -1386.5 ENERGY: 3623 3225.5226 4104.2772 5658.7931 12.7296 -111103.6916 6655.0068 0.0000 0.0000 0.0000 -91447.3623 0.0000 -91447.3623 -91447.3623 0.0000 -1372.2072 -1352.9721 389376.0663 -1372.2072 -1352.9721 LINE MINIMIZER BRACKET: DX 0.00042023 0.00084046 DU -0.691666 1.25575 DUDX -2656.31 -610.327 3488.53 PRESSURE: 3624 -1380.18 18.0502 -8.6226 18.0502 -1322.34 51.4038 -8.6226 51.4038 -1391.6 GPRESSURE: 3624 -1368.75 20.4411 -6.39622 18.1279 -1310.78 51.9772 -6.22014 54.0147 -1383.55 ENERGY: 3624 3220.1460 4102.9230 5658.8356 12.7547 -111096.8756 6653.5509 0.0000 0.0000 0.0000 -91448.6654 0.0000 -91448.6654 -91448.6654 0.0000 -1364.7072 -1354.3610 389376.0663 -1364.7072 -1354.3610 LINE MINIMIZER BRACKET: DX 0.000121874 0.000718586 DU -0.0473355 1.30308 DUDX -610.327 -16.6041 3488.53 PRESSURE: 3625 -1380.57 18.2284 -9.03724 18.2284 -1322.96 51.4833 -9.03724 51.4833 -1392.76 GPRESSURE: 3625 -1368.35 20.7547 -6.79219 18.3788 -1310.49 51.9341 -6.5344 53.977 -1383.85 ENERGY: 3625 3220.5954 4103.0371 5658.8307 12.7517 -111097.5734 6653.6930 0.0000 0.0000 0.0000 -91448.6654 0.0000 -91448.6654 -91448.6654 0.0000 -1365.4318 -1354.2310 389376.0663 -1365.4318 -1354.2310 LINE MINIMIZER BRACKET: DX 0.000121874 7.18586e-05 DU -0.0473355 6.82988e-06 DUDX -610.327 -16.6041 333.562 LINE MINIMIZER REDUCING GRADIENT FROM 4924.62 TO 4.92462 PRESSURE: 3626 -1381.15 16.8002 -7.12908 16.8002 -1324.39 53.0654 -7.12908 53.0654 -1391.57 GPRESSURE: 3626 -1369.47 19.6972 -5.35014 17.0683 -1310.58 52.8038 -4.91995 54.6859 -1382.56 ENERGY: 3626 3220.6097 4103.2550 5658.8106 12.7389 -111100.1989 6654.5201 0.0000 0.0000 0.0000 -91450.2645 0.0000 -91450.2645 -91450.2645 0.0000 -1365.7044 -1354.2030 389376.0663 -1365.7044 -1354.2030 PRESSURE: 3627 -1382.07 15.3589 -5.22158 15.3589 -1326.02 54.7009 -5.22158 54.7009 -1390.67 GPRESSURE: 3627 -1370.64 18.617 -3.92985 15.7336 -1310.58 53.7224 -3.32324 55.4379 -1381.27 ENERGY: 3627 3221.0807 4103.5940 5658.7950 12.7332 -111102.7806 6655.3743 0.0000 0.0000 0.0000 -91451.2034 0.0000 -91451.2034 -91451.2034 0.0000 -1366.2534 -1354.1633 389376.0663 -1366.2534 -1354.1633 PRESSURE: 3628 -1384.95 12.5852 -1.2369 12.5852 -1330.44 57.997 -1.2369 57.997 -1389.97 GPRESSURE: 3628 -1373.17 16.5368 -0.976563 13.14 -1310.82 55.5725 -0.0169669 56.9546 -1378.93 ENERGY: 3628 3223.3933 4104.6349 5658.7770 12.7432 -111108.0865 6657.1663 0.0000 0.0000 0.0000 -91451.3718 0.0000 -91451.3718 -91451.3718 0.0000 -1368.4522 -1354.3049 389376.0663 -1368.4522 -1354.3049 PRESSURE: 3629 -1394.62 7.01264 6.96803 7.01264 -1343 64.7519 6.96803 64.7519 -1392.28 GPRESSURE: 3629 -1378.74 12.2345 4.96828 7.79317 -1311.45 59.4036 6.60759 60.0682 -1374.44 ENERGY: 3629 3233.5124 4108.1695 5658.7944 12.8486 -111118.6511 6661.0973 0.0000 0.0000 0.0000 -91444.2288 0.0000 -91444.2288 -91444.2288 0.0000 -1376.6374 -1354.8795 389376.0663 -1376.6374 -1354.8795 LINE MINIMIZER BRACKET: DX 0.000776277 0.00155255 DU -0.168402 7.14303 DUDX -1778.98 1374.12 7720.84 PRESSURE: 3630 -1383.56 13.7538 -2.98374 13.7538 -1328.38 56.5741 -2.98374 56.5741 -1390.12 GPRESSURE: 3630 -1372.07 17.4085 -2.26902 14.237 -1310.72 54.7779 -1.45982 56.3024 -1379.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3630 3222.1704 4104.1260 5658.7826 12.7354 -111105.8055 6656.3787 0.0000 0.0000 0.0000 -91451.6124 0.0000 -91451.6124 -91451.6124 0.0000 -1367.3559 -1354.2393 389376.0663 -1367.3559 -1354.2393 LINE MINIMIZER BRACKET: DX 0.00044106 0.000335217 DU -0.409005 0.240603 DUDX -1778.98 11.2197 1374.12 PRESSURE: 3631 -1383.4 13.9185 -3.22098 13.9185 -1328.11 56.3813 -3.22098 56.3813 -1390.16 GPRESSURE: 3631 -1371.93 17.5328 -2.44749 14.3912 -1310.69 54.6674 -1.65947 56.2118 -1380.07 ENERGY: 3631 3222.0349 4104.0658 5658.7835 12.7347 -111105.5006 6656.2766 0.0000 0.0000 0.0000 -91451.6050 0.0000 -91451.6050 -91451.6050 0.0000 -1367.2247 -1354.2267 389376.0663 -1367.2247 -1354.2267 LINE MINIMIZER BRACKET: DX 4.4106e-05 0.000335217 DU -0.00741793 0.240603 DUDX -167.91 11.2197 1374.12 PRESSURE: 3632 -1383.55 13.7704 -3.00984 13.7704 -1328.35 56.5555 -3.00984 56.5555 -1390.12 GPRESSURE: 3632 -1372.06 17.4213 -2.28926 14.2525 -1310.71 54.7676 -1.48242 56.294 -1379.94 ENERGY: 3632 3222.1566 4104.1199 5658.7827 12.7353 -111105.7735 6656.3684 0.0000 0.0000 0.0000 -91451.6106 0.0000 -91451.6106 -91451.6106 0.0000 -1367.3412 -1354.2367 389376.0663 -1367.3412 -1354.2367 LINE MINIMIZER BRACKET: DX 4.4106e-06 0.000335217 DU -0.0018133 0.240603 DUDX -6.68864 11.2197 1374.12 PRESSURE: 3633 -1383.56 13.7553 -2.98599 13.7553 -1328.38 56.5722 -2.98599 56.5722 -1390.12 GPRESSURE: 3633 -1372.07 17.4097 -2.27069 14.2385 -1310.72 54.7768 -1.46169 56.3015 -1379.93 ENERGY: 3633 3222.1690 4104.1254 5658.7826 12.7354 -111105.8024 6656.3776 0.0000 0.0000 0.0000 -91451.6124 0.0000 -91451.6124 -91451.6124 0.0000 -1367.3546 -1354.2392 389376.0663 -1367.3546 -1354.2392 LINE MINIMIZER BRACKET: DX 3.96954e-06 4.4106e-07 DU -0.00181372 4.18368e-07 DUDX -6.68864 9.42765 11.2197 LINE MINIMIZER REDUCING GRADIENT FROM 5293.27 TO 5.29327 PRESSURE: 3634 -1367.84 13.6263 -5.25419 13.6263 -1312.82 55.5458 -5.25419 55.5458 -1381.24 GPRESSURE: 3634 -1365.09 14.7443 -4.04084 11.9622 -1309.23 54.0821 -4.44197 55.0628 -1380.97 ENERGY: 3634 3218.0142 4103.4937 5658.7638 12.7710 -111105.2768 6657.9965 0.0000 0.0000 0.0000 -91454.2376 0.0000 -91454.2376 -91454.2376 0.0000 -1353.9711 -1351.7644 389376.0663 -1353.9711 -1351.7644 PRESSURE: 3635 -1353.49 13.4477 -7.44633 13.4477 -1298.64 54.6333 -7.44633 54.6333 -1373.73 GPRESSURE: 3635 -1358.29 12.0051 -5.78911 9.61 -1307.86 53.4893 -7.40516 53.9001 -1382.16 ENERGY: 3635 3215.9336 4103.4159 5658.7599 12.8236 -111104.7971 6659.7253 0.0000 0.0000 0.0000 -91454.1388 0.0000 -91454.1388 -91454.1388 0.0000 -1341.9541 -1349.4353 389376.0663 -1341.9541 -1349.4353 LINE MINIMIZER BRACKET: DX 0.000766197 0.000766197 DU -2.62512 0.0987496 DUDX -5293.27 -1715.95 1868.99 PRESSURE: 3636 -1361.01 13.5217 -6.27454 13.5217 -1306.09 55.1596 -6.27454 55.1596 -1377.57 GPRESSURE: 3636 -1361.92 13.4496 -4.84836 10.8516 -1308.61 53.8473 -5.81088 54.5636 -1381.49 ENERGY: 3636 3216.7885 4103.3887 5658.7602 12.7933 -111105.0572 6658.7866 0.0000 0.0000 0.0000 -91454.5399 0.0000 -91454.5399 -91454.5399 0.0000 -1348.2216 -1350.6732 389376.0663 -1348.2216 -1350.6732 LINE MINIMIZER BRACKET: DX 0.000356335 0.000409862 DU -0.302385 0.401135 DUDX -1715.95 -49.7852 1868.99 PRESSURE: 3637 -1360.22 13.5145 -6.40393 13.5145 -1305.33 55.1097 -6.40393 55.1097 -1377.17 GPRESSURE: 3637 -1361.54 13.3054 -4.95339 10.7296 -1308.54 53.8157 -5.98253 54.5004 -1381.56 ENERGY: 3637 3216.6763 4103.3843 5658.7600 12.7962 -111105.0264 6658.8790 0.0000 0.0000 0.0000 -91454.5307 0.0000 -91454.5307 -91454.5307 0.0000 -1347.5731 -1350.5435 389376.0663 -1347.5731 -1350.5435 LINE MINIMIZER BRACKET: DX 0.000356335 4.09862e-05 DU -0.302385 0.00919178 DUDX -1715.95 -49.7852 141.939 PRESSURE: 3638 -1360.93 13.5218 -6.28503 13.5218 -1306.02 55.1537 -6.28503 55.1537 -1377.53 GPRESSURE: 3638 -1361.88 13.4359 -4.85633 10.8408 -1308.6 53.843 -5.82545 54.5562 -1381.5 ENERGY: 3638 3216.7770 4103.3882 5658.7601 12.7936 -111105.0573 6658.7958 0.0000 0.0000 0.0000 -91454.5426 0.0000 -91454.5426 -91454.5426 0.0000 -1348.1597 -1350.6632 389376.0663 -1348.1597 -1350.6632 LINE MINIMIZER BRACKET: DX 4.09862e-06 3.68876e-05 DU -0.00263821 0.01183 DUDX -49.7852 -30.6009 141.939 PRESSURE: 3639 -1360.85 13.5203 -6.29489 13.5203 -1305.94 55.1521 -6.29489 55.1521 -1377.5 GPRESSURE: 3639 -1361.84 13.4219 -4.86399 10.8286 -1308.59 53.8429 -5.83901 54.5539 -1381.51 ENERGY: 3639 3216.7667 4103.3877 5658.7601 12.7939 -111105.0514 6658.8041 0.0000 0.0000 0.0000 -91454.5388 0.0000 -91454.5388 -91454.5388 0.0000 -1348.0981 -1350.6484 389376.0663 -1348.0981 -1350.6484 LINE MINIMIZER BRACKET: DX 4.09862e-06 3.68876e-06 DU -0.00263821 0.00376447 DUDX -49.7852 -30.6009 -13.3405 PRESSURE: 3640 -1360.93 13.5218 -6.28503 13.5218 -1306.02 55.1537 -6.28503 55.1537 -1377.53 GPRESSURE: 3640 -1361.88 13.4359 -4.85632 10.8408 -1308.6 53.843 -5.82545 54.5562 -1381.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3640 3216.7770 4103.3882 5658.7601 12.7936 -111105.0573 6658.7958 0.0000 0.0000 0.0000 -91454.5426 0.0000 -91454.5426 -91454.5426 0.0000 -1348.1597 -1350.6632 389376.0663 -1348.1597 -1350.6632 LINE MINIMIZER REDUCING GRADIENT FROM 4409.47 TO 4.40947 PRESSURE: 3641 -1361.8 14.1736 -6.04795 14.1736 -1303.51 55.9382 -6.04795 55.9382 -1374.71 GPRESSURE: 3641 -1363.76 14.1532 -4.20088 11.9444 -1308.42 54.4372 -5.61085 54.9665 -1380.08 ENERGY: 3641 3215.9413 4103.6242 5658.7183 12.7952 -111106.3877 6659.3824 0.0000 0.0000 0.0000 -91455.9262 0.0000 -91455.9262 -91455.9262 0.0000 -1346.6721 -1350.7513 389376.0663 -1346.6721 -1350.7513 PRESSURE: 3642 -1362.98 14.8112 -5.7871 14.8112 -1301.44 56.7596 -5.7871 56.7596 -1372.27 GPRESSURE: 3642 -1365.7 14.8479 -3.53577 13.0255 -1308.41 55.0605 -5.38564 55.4119 -1378.78 ENERGY: 3642 3215.7040 4104.0149 5658.6796 12.7988 -111107.8029 6659.9930 0.0000 0.0000 0.0000 -91456.6127 0.0000 -91456.6127 -91456.6127 0.0000 -1345.5629 -1350.9636 389376.0663 -1345.5629 -1350.9636 PRESSURE: 3643 -1366.27 16.1645 -5.18652 16.1645 -1298.23 58.3005 -5.18652 58.3005 -1368.1 GPRESSURE: 3643 -1369.81 16.2965 -2.17018 15.2397 -1308.52 56.2073 -4.90103 56.1819 -1376.16 ENERGY: 3643 3217.0239 4105.2604 5658.6116 12.8118 -111110.6086 6661.2878 0.0000 0.0000 0.0000 -91455.6133 0.0000 -91455.6133 -91455.6133 0.0000 -1344.2010 -1351.4965 389376.0663 -1344.2010 -1351.4965 LINE MINIMIZER BRACKET: DX 0.000412598 0.000825196 DU -0.686474 0.999431 DUDX -2531.6 -653.079 3107.88 PRESSURE: 3644 -1363.47 15.0464 -5.68896 15.0464 -1300.76 57.0133 -5.68896 57.0133 -1371.43 GPRESSURE: 3644 -1366.4 15.103 -3.30102 13.4115 -1308.38 55.2431 -5.30346 55.5334 -1378.28 ENERGY: 3644 3215.7623 4104.1884 5658.6667 12.8005 -111108.2734 6660.2126 0.0000 0.0000 0.0000 -91456.6428 0.0000 -91456.6428 -91456.6428 0.0000 -1345.2187 -1351.0229 389376.0663 -1345.2187 -1351.0229 LINE MINIMIZER BRACKET: DX 0.000144542 0.000680654 DU -0.0301206 1.02955 DUDX -653.079 5.39987 3107.88 PRESSURE: 3645 -1363.43 15.0186 -5.7015 15.0186 -1300.83 56.985 -5.7015 56.985 -1371.51 GPRESSURE: 3645 -1366.35 15.0733 -3.32742 13.3688 -1308.39 55.2216 -5.31469 55.5183 -1378.33 ENERGY: 3645 3215.7532 4104.1702 5658.6680 12.8003 -111108.2304 6660.1905 0.0000 0.0000 0.0000 -91456.6482 0.0000 -91456.6482 -91456.6482 0.0000 -1345.2555 -1351.0210 389376.0663 -1345.2555 -1351.0210 LINE MINIMIZER BRACKET: DX 0.000130088 1.44542e-05 DU -0.0354905 0.00536982 DUDX -653.079 -60.4363 5.39987 PRESSURE: 3646 -1363.43 15.0219 -5.69988 15.0219 -1300.82 56.9868 -5.69988 56.9868 -1371.5 GPRESSURE: 3646 -1366.35 15.0769 -3.32447 13.3735 -1308.38 55.2226 -5.31314 55.5188 -1378.32 ENERGY: 3646 3215.7541 4104.1720 5658.6679 12.8004 -111108.2333 6660.1928 0.0000 0.0000 0.0000 -91456.6463 0.0000 -91456.6463 -91456.6463 0.0000 -1345.2504 -1351.0199 389376.0663 -1345.2504 -1351.0199 LINE MINIMIZER BRACKET: DX 0.000130088 1.44542e-06 DU -0.0354905 0.00188047 DUDX -653.079 -60.4363 -53.8532 PRESSURE: 3647 -1363.43 15.0186 -5.7015 15.0186 -1300.83 56.985 -5.7015 56.985 -1371.51 GPRESSURE: 3647 -1366.35 15.0733 -3.32742 13.3688 -1308.39 55.2216 -5.31469 55.5183 -1378.33 ENERGY: 3647 3215.7532 4104.1702 5658.6680 12.8003 -111108.2304 6660.1905 0.0000 0.0000 0.0000 -91456.6482 0.0000 -91456.6482 -91456.6482 0.0000 -1345.2555 -1351.0210 389376.0663 -1345.2555 -1351.0210 LINE MINIMIZER REDUCING GRADIENT FROM 3902.13 TO 3.90213 PRESSURE: 3648 -1362.93 14.6504 -6.52019 14.6504 -1302.7 56.6475 -6.52019 56.6475 -1374.97 GPRESSURE: 3648 -1364.31 14.9648 -4.40212 13.3005 -1306.9 54.9815 -6.45171 55.2219 -1378.08 ENERGY: 3648 3216.9242 4104.2584 5658.5948 12.7906 -111111.2217 6660.6084 0.0000 0.0000 0.0000 -91458.0453 0.0000 -91458.0453 -91458.0453 0.0000 -1346.8682 -1349.7667 389376.0663 -1346.8682 -1349.7667 PRESSURE: 3649 -1362.69 14.2979 -7.31849 14.2979 -1304.81 56.3008 -7.31849 56.3008 -1378.66 GPRESSURE: 3649 -1362.33 14.8635 -5.46573 13.2414 -1305.41 54.7186 -7.5902 54.906 -1377.84 ENERGY: 3649 3218.5208 4104.4717 5658.5265 12.7874 -111114.2068 6661.0484 0.0000 0.0000 0.0000 -91458.8521 0.0000 -91458.8521 -91458.8521 0.0000 -1348.7186 -1348.5266 389376.0663 -1348.7186 -1348.5266 PRESSURE: 3650 -1362.92 13.5513 -8.85386 13.5513 -1309.81 55.7777 -8.85386 55.7777 -1386.93 GPRESSURE: 3650 -1358.44 14.5899 -7.59125 13.0565 -1302.55 54.351 -9.84026 54.4296 -1377.62 TIMING: 3650 CPU: 596.439, 0.157227/step Wall: 596.439, 0.157227/step, 0.0152859 hours remaining, 2581.554688 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: 3650 3222.9911 4105.2737 5658.4042 12.8010 -111120.2496 6661.9961 0.0000 0.0000 0.0000 -91458.7835 0.0000 -91458.7835 -91458.7835 0.0000 -1353.2217 -1346.2020 389376.0663 -1353.2217 -1346.2020 LINE MINIMIZER BRACKET: DX 0.0004274 0.0008548 DU -0.806774 0.0685123 DUDX -2555.73 -1207.79 1493.15 PRESSURE: 3651 -1362.67 13.9244 -8.04913 13.9244 -1307.07 56.0512 -8.04913 56.0512 -1382.44 GPRESSURE: 3651 -1360.48 14.7167 -6.4659 13.1372 -1304.09 54.5444 -8.64774 54.6821 -1377.75 ENERGY: 3651 3220.4047 4104.7854 5658.4667 12.7905 -111117.0590 6661.4814 0.0000 0.0000 0.0000 -91459.1303 0.0000 -91459.1303 -91459.1303 0.0000 -1350.7274 -1347.4423 389376.0663 -1350.7274 -1347.4423 LINE MINIMIZER BRACKET: DX 0.000400803 0.000453998 DU -0.278234 0.346747 DUDX -1207.79 57.7918 1493.15 PRESSURE: 3652 -1362.69 13.962 -7.97843 13.962 -1306.84 56.071 -7.97843 56.071 -1382.06 GPRESSURE: 3652 -1360.69 14.7319 -6.36782 13.149 -1304.22 54.5568 -8.54392 54.7 -1377.77 ENERGY: 3652 3220.1994 4104.7491 5658.4725 12.7899 -111116.7838 6661.4372 0.0000 0.0000 0.0000 -91459.1357 0.0000 -91459.1357 -91459.1357 0.0000 -1350.5269 -1347.5594 389376.0663 -1350.5269 -1347.5594 LINE MINIMIZER BRACKET: DX 0.000360722 4.00803e-05 DU -0.283603 0.00536875 DUDX -1207.79 -68.8196 57.7918 PRESSURE: 3653 -1362.68 13.9544 -7.98621 13.9544 -1306.87 56.0671 -7.98621 56.0671 -1382.12 GPRESSURE: 3653 -1360.65 14.7281 -6.38015 13.1457 -1304.2 54.554 -8.55754 54.6964 -1377.76 ENERGY: 3653 3220.2340 4104.7552 5658.4715 12.7900 -111116.8292 6661.4447 0.0000 0.0000 0.0000 -91459.1338 0.0000 -91459.1338 -91459.1338 0.0000 -1350.5595 -1347.5381 389376.0663 -1350.5595 -1347.5381 LINE MINIMIZER BRACKET: DX 0.000360722 6.80158e-06 DU -0.283603 0.0018486 DUDX -1207.79 -68.8196 -47.3253 PRESSURE: 3654 -1362.69 13.962 -7.97843 13.962 -1306.84 56.071 -7.97843 56.071 -1382.06 GPRESSURE: 3654 -1360.69 14.7319 -6.36782 13.149 -1304.22 54.5568 -8.54392 54.7 -1377.77 ENERGY: 3654 3220.1994 4104.7491 5658.4725 12.7899 -111116.7838 6661.4372 0.0000 0.0000 0.0000 -91459.1357 0.0000 -91459.1357 -91459.1357 0.0000 -1350.5269 -1347.5594 389376.0663 -1350.5269 -1347.5594 LINE MINIMIZER REDUCING GRADIENT FROM 4111.85 TO 4.11185 PRESSURE: 3655 -1363.48 13.4401 -5.69762 13.4401 -1307.99 56.4091 -5.69762 56.4091 -1383.2 GPRESSURE: 3655 -1361.26 14.3065 -4.90679 12.4683 -1304.76 55.4562 -6.56732 55.6293 -1378.68 ENERGY: 3655 3220.0574 4104.7216 5658.4284 12.7883 -111118.4159 6661.9174 0.0000 0.0000 0.0000 -91460.5028 0.0000 -91460.5028 -91460.5028 0.0000 -1351.5550 -1348.2325 389376.0663 -1351.5550 -1348.2325 PRESSURE: 3656 -1364.55 12.93 -3.38896 12.93 -1309.45 56.719 -3.38896 56.719 -1384.6 GPRESSURE: 3656 -1361.91 13.8899 -3.42807 11.7941 -1305.37 56.3235 -4.57479 56.5235 -1379.61 ENERGY: 3656 3220.3154 4104.8121 5658.3888 12.7938 -111120.0856 6662.4213 0.0000 0.0000 0.0000 -91461.3541 0.0000 -91461.3541 -91461.3541 0.0000 -1352.8671 -1348.9619 389376.0663 -1352.8671 -1348.9619 PRESSURE: 3657 -1367.3 11.9428 1.22979 11.9428 -1313.05 57.4022 1.22979 57.4022 -1388.2 GPRESSURE: 3657 -1363.13 13.0628 -0.495017 10.4624 -1306.56 58.1087 -0.613086 58.3589 -1381.63 ENERGY: 3657 3222.0327 4105.3476 5658.3235 12.8258 -111123.3791 6663.5012 0.0000 0.0000 0.0000 -91461.3483 0.0000 -91461.3483 -91461.3483 0.0000 -1356.1850 -1350.4401 389376.0663 -1356.1850 -1350.4401 LINE MINIMIZER BRACKET: DX 0.000406402 0.000812804 DU -0.851363 0.00578363 DUDX -2771.41 -1429.48 1259.43 PRESSURE: 3658 -1365.81 12.4122 -1.11837 12.4122 -1311.1 57.0498 -1.11837 57.0498 -1386.27 GPRESSURE: 3658 -1362.52 13.4552 -1.98917 11.11 -1305.93 57.2055 -2.62403 57.43 -1380.61 ENERGY: 3658 3220.9695 4105.0195 5658.3540 12.8062 -111121.7242 6662.9465 0.0000 0.0000 0.0000 -91461.6285 0.0000 -91461.6285 -91461.6285 0.0000 -1354.3946 -1349.6872 389376.0663 -1354.3946 -1349.6872 LINE MINIMIZER BRACKET: DX 0.000404389 0.000408415 DU -0.274368 0.280151 DUDX -1429.48 -92.4901 1259.43 PRESSURE: 3659 -1365.94 12.359 -0.888232 12.359 -1311.28 57.0752 -0.888232 57.0752 -1386.44 GPRESSURE: 3659 -1362.56 13.4096 -1.84322 11.0396 -1305.99 57.2857 -2.4276 57.5133 -1380.69 ENERGY: 3659 3221.0576 4105.0469 5658.3507 12.8078 -111121.8792 6663.0009 0.0000 0.0000 0.0000 -91461.6152 0.0000 -91461.6152 -91461.6152 0.0000 -1354.5520 -1349.7506 389376.0663 -1354.5520 -1349.7506 LINE MINIMIZER BRACKET: DX 0.000404389 4.08415e-05 DU -0.274368 0.0133262 DUDX -1429.48 -92.4901 42.6751 PRESSURE: 3660 -1365.83 12.4061 -1.09294 12.4061 -1311.12 57.0517 -1.09294 57.0517 -1386.29 GPRESSURE: 3660 -1362.53 13.4496 -1.97289 11.1019 -1305.94 57.2133 -2.60217 57.4386 -1380.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3660 3220.9791 4105.0225 5658.3536 12.8064 -111121.7410 6662.9525 0.0000 0.0000 0.0000 -91461.6270 0.0000 -91461.6270 -91461.6270 0.0000 -1354.4116 -1349.6941 389376.0663 -1354.4116 -1349.6941 LINE MINIMIZER BRACKET: DX 0.000404389 4.51004e-06 DU -0.274368 0.0014879 DUDX -1429.48 -92.4901 -77.5775 PRESSURE: 3661 -1365.81 12.4122 -1.11837 12.4122 -1311.1 57.0498 -1.11837 57.0498 -1386.27 GPRESSURE: 3661 -1362.52 13.4552 -1.98916 11.11 -1305.93 57.2055 -2.62403 57.43 -1380.61 ENERGY: 3661 3220.9695 4105.0195 5658.3540 12.8062 -111121.7242 6662.9465 0.0000 0.0000 0.0000 -91461.6285 0.0000 -91461.6285 -91461.6285 0.0000 -1354.3946 -1349.6872 389376.0663 -1354.3946 -1349.6872 LINE MINIMIZER REDUCING GRADIENT FROM 4188.14 TO 4.18814 PRESSURE: 3662 -1362.44 13.1144 -0.801648 13.1144 -1304.4 56.1795 -0.801648 56.1795 -1382.94 GPRESSURE: 3662 -1360.83 13.6967 -1.95441 11.4797 -1303.31 56.427 -2.63419 56.8526 -1380.62 ENERGY: 3662 3219.1927 4104.2767 5658.3424 12.7945 -111120.7126 6663.1451 0.0000 0.0000 0.0000 -91462.9613 0.0000 -91462.9613 -91462.9613 0.0000 -1349.9247 -1348.2517 389376.0663 -1349.9247 -1348.2517 PRESSURE: 3663 -1359.37 13.794 -0.477633 13.794 -1298 55.3583 -0.477633 55.3583 -1379.85 GPRESSURE: 3663 -1359.21 13.9092 -1.91976 11.8198 -1300.72 55.7016 -2.6434 56.3161 -1380.66 ENERGY: 3663 3217.8916 4103.6466 5658.3334 12.7845 -111119.7323 6663.3685 0.0000 0.0000 0.0000 -91463.7078 0.0000 -91463.7078 -91463.7078 0.0000 -1345.7398 -1346.8680 389376.0663 -1345.7398 -1346.8680 PRESSURE: 3664 -1354.12 15.1349 0.232232 15.1349 -1286.03 53.7138 0.232232 53.7138 -1374.4 GPRESSURE: 3664 -1356.19 14.2933 -1.81767 12.4679 -1295.67 54.247 -2.63419 55.2579 -1380.78 ENERGY: 3664 3216.7177 4102.7245 5658.3234 12.7693 -111117.8211 6663.8910 0.0000 0.0000 0.0000 -91463.3952 0.0000 -91463.3952 -91463.3952 0.0000 -1338.1808 -1344.2160 389376.0663 -1338.1808 -1344.2160 LINE MINIMIZER BRACKET: DX 0.000396468 0.000792936 DU -0.746464 0.312591 DUDX -2654.99 -1120.53 1953.15 PRESSURE: 3665 -1357.3 14.3093 -0.230338 14.3093 -1293.45 54.7146 -0.230338 54.7146 -1377.74 GPRESSURE: 3665 -1358.08 14.0727 -1.89479 12.0831 -1298.85 55.1296 -2.64983 55.8886 -1380.72 ENERGY: 3665 3217.2355 4103.2530 5658.3285 12.7781 -111119.0326 6663.5499 0.0000 0.0000 0.0000 -91463.8876 0.0000 -91463.8876 -91463.8876 0.0000 -1342.8327 -1345.8842 389376.0663 -1342.8327 -1345.8842 LINE MINIMIZER BRACKET: DX 0.000293286 0.00049965 DU -0.179824 0.492415 DUDX -1120.53 15.6294 1953.15 PRESSURE: 3666 -1357.52 14.2548 -0.259029 14.2548 -1293.9 54.7617 -0.259029 54.7617 -1377.95 GPRESSURE: 3666 -1358.21 14.0538 -1.90258 12.0545 -1299.04 55.1694 -2.65286 55.9141 -1380.72 ENERGY: 3666 3217.2894 4103.2896 5658.3289 12.7787 -111119.1101 6663.5311 0.0000 0.0000 0.0000 -91463.8924 0.0000 -91463.8924 -91463.8924 0.0000 -1343.1247 -1345.9897 389376.0663 -1343.1247 -1345.9897 LINE MINIMIZER BRACKET: DX 0.000263957 2.93286e-05 DU -0.18468 0.00485584 DUDX -1120.53 -97.9696 15.6294 PRESSURE: 3667 -1357.48 14.2639 -0.255934 14.2639 -1293.82 54.751 -0.255934 54.751 -1377.92 GPRESSURE: 3667 -1358.19 14.0561 -1.90324 12.0588 -1299 55.1604 -2.6541 55.9076 -1380.73 ENERGY: 3667 3217.2792 4103.2828 5658.3288 12.7786 -111119.0985 6663.5346 0.0000 0.0000 0.0000 -91463.8946 0.0000 -91463.8946 -91463.8946 0.0000 -1343.0731 -1345.9731 389376.0663 -1343.0731 -1345.9731 LINE MINIMIZER BRACKET: DX 5.45144e-06 2.38771e-05 DU -0.00211426 0.0069701 DUDX -97.9696 -76.8552 15.6294 PRESSURE: 3668 -1357.46 14.2687 -0.254946 14.2687 -1293.78 54.7466 -0.254946 54.7466 -1377.91 GPRESSURE: 3668 -1358.18 14.058 -1.90436 12.0615 -1298.99 55.1566 -2.65529 55.9052 -1380.73 ENERGY: 3668 3217.2745 4103.2796 5658.3288 12.7785 -111119.0930 6663.5362 0.0000 0.0000 0.0000 -91463.8953 0.0000 -91463.8953 -91463.8953 0.0000 -1343.0493 -1345.9653 389376.0663 -1343.0493 -1345.9653 LINE MINIMIZER BRACKET: DX 2.48811e-06 2.1389e-05 DU -0.000725768 0.00769587 DUDX -76.8552 -67.2114 15.6294 PRESSURE: 3669 -1357.45 14.272 -0.253917 14.272 -1293.75 54.7453 -0.253917 54.7453 -1377.89 GPRESSURE: 3669 -1358.17 14.059 -1.90491 12.0628 -1298.98 55.1557 -2.65609 55.9055 -1380.73 ENERGY: 3669 3217.2706 4103.2770 5658.3287 12.7785 -111119.0880 6663.5376 0.0000 0.0000 0.0000 -91463.8957 0.0000 -91463.8957 -91463.8957 0.0000 -1343.0287 -1345.9583 389376.0663 -1343.0287 -1345.9583 LINE MINIMIZER BRACKET: DX 2.1389e-06 1.92501e-05 DU -0.000414558 0.00811043 DUDX -67.2114 -58.9257 15.6294 PRESSURE: 3670 -1357.44 14.2759 -0.251833 14.2759 -1293.72 54.7425 -0.251833 54.7425 -1377.87 GPRESSURE: 3670 -1358.16 14.0607 -1.90414 12.065 -1298.96 55.1536 -2.65569 55.9043 -1380.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3670 3217.2670 4103.2746 5658.3287 12.7785 -111119.0827 6663.5388 0.0000 0.0000 0.0000 -91463.8952 0.0000 -91463.8952 -91463.8952 0.0000 -1343.0094 -1345.9512 389376.0663 -1343.0094 -1345.9512 LINE MINIMIZER BRACKET: DX 2.1389e-06 1.92501e-06 DU -0.000414558 0.000508814 DUDX -67.2114 -58.9257 -51.4671 PRESSURE: 3671 -1357.45 14.272 -0.253917 14.272 -1293.75 54.7453 -0.253917 54.7453 -1377.89 GPRESSURE: 3671 -1358.17 14.059 -1.90492 12.0628 -1298.98 55.1557 -2.65608 55.9055 -1380.73 ENERGY: 3671 3217.2706 4103.2770 5658.3287 12.7785 -111119.0880 6663.5376 0.0000 0.0000 0.0000 -91463.8957 0.0000 -91463.8957 -91463.8957 0.0000 -1343.0287 -1345.9583 389376.0663 -1343.0287 -1345.9583 LINE MINIMIZER REDUCING GRADIENT FROM 4096.91 TO 4.09691 PRESSURE: 3672 -1358.97 14.1848 -0.46476 14.1848 -1294.73 54.7316 -0.46476 54.7316 -1376.73 GPRESSURE: 3672 -1359.86 13.7854 -1.4968 11.9937 -1300.58 55.3185 -2.92103 56.4845 -1379.94 ENERGY: 3672 3216.6583 4102.9667 5658.3104 12.7608 -111119.6141 6663.7327 0.0000 0.0000 0.0000 -91465.1851 0.0000 -91465.1851 -91465.1851 0.0000 -1343.4780 -1346.7932 389376.0663 -1343.4780 -1346.7932 PRESSURE: 3673 -1360.76 14.0662 -0.571652 14.0662 -1295.99 54.7351 -0.571652 54.7351 -1375.88 GPRESSURE: 3673 -1361.61 13.4659 -1.00534 11.8843 -1302.22 55.4956 -3.09464 57.0774 -1379.23 ENERGY: 3673 3216.4788 4102.7620 5658.2953 12.7462 -111120.1751 6663.9534 0.0000 0.0000 0.0000 -91465.9394 0.0000 -91465.9394 -91465.9394 0.0000 -1344.2089 -1347.6823 389376.0663 -1344.2089 -1347.6823 PRESSURE: 3674 -1365.2 13.8473 -0.766238 13.8473 -1299.29 54.7208 -0.766238 54.7208 -1375.06 GPRESSURE: 3674 -1365.28 12.8213 -0.0390843 11.6575 -1305.59 55.8108 -3.46871 58.2152 -1378.01 ENERGY: 3674 3217.4179 4102.6693 5658.2746 12.7265 -111121.4043 6664.4731 0.0000 0.0000 0.0000 -91465.8429 0.0000 -91465.8429 -91465.8429 0.0000 -1346.5161 -1349.6279 389376.0663 -1346.5161 -1349.6279 LINE MINIMIZER BRACKET: DX 0.000391807 0.000783615 DU -0.754261 0.0964701 DUDX -2665.02 -1232.36 1636.69 PRESSURE: 3675 -1362.66 13.9474 -0.671936 13.9474 -1297.34 54.7144 -0.671936 54.7144 -1375.39 GPRESSURE: 3675 -1363.27 13.1574 -0.570338 11.7646 -1303.72 55.6275 -3.26935 57.5846 -1378.67 ENERGY: 3675 3216.6911 4102.6675 5658.2843 12.7357 -111120.7306 6664.1766 0.0000 0.0000 0.0000 -91466.1753 0.0000 -91466.1753 -91466.1753 0.0000 -1345.1323 -1348.5533 389376.0663 -1345.1323 -1348.5533 LINE MINIMIZER BRACKET: DX 0.000356222 0.000427393 DU -0.235955 0.332425 DUDX -1232.36 71.1738 1636.69 PRESSURE: 3676 -1362.44 13.9563 -0.659946 13.9563 -1297.21 54.7129 -0.659946 54.7129 -1375.41 GPRESSURE: 3676 -1363.08 13.1854 -0.60979 11.7734 -1303.58 55.6104 -3.25043 57.5299 -1378.71 ENERGY: 3676 3216.6538 4102.6730 5658.2853 12.7366 -111120.6646 6664.1533 0.0000 0.0000 0.0000 -91466.1625 0.0000 -91466.1625 -91466.1625 0.0000 -1345.0205 -1348.4555 389376.0663 -1345.0205 -1348.4555 LINE MINIMIZER BRACKET: DX 3.56222e-05 0.000427393 DU -0.0128511 0.332425 DUDX -59.1885 71.1738 1636.69 PRESSURE: 3677 -1362.64 13.9479 -0.668593 13.9479 -1297.33 54.717 -0.668593 54.717 -1375.39 GPRESSURE: 3677 -1363.25 13.1599 -0.571903 11.7649 -1303.7 55.6287 -3.26537 57.5815 -1378.67 ENERGY: 3677 3216.6872 4102.6680 5658.2844 12.7358 -111120.7233 6664.1743 0.0000 0.0000 0.0000 -91466.1736 0.0000 -91466.1736 -91466.1736 0.0000 -1345.1203 -1348.5427 389376.0663 -1345.1203 -1348.5427 LINE MINIMIZER BRACKET: DX 3.56222e-06 0.000427393 DU -0.00178701 0.332425 DUDX 58.1307 71.1738 1636.69 PRESSURE: 3678 -1362.66 13.9474 -0.671936 13.9474 -1297.34 54.7144 -0.671936 54.7144 -1375.39 GPRESSURE: 3678 -1363.27 13.1574 -0.570338 11.7646 -1303.72 55.6275 -3.26935 57.5846 -1378.67 ENERGY: 3678 3216.6911 4102.6675 5658.2843 12.7357 -111120.7306 6664.1766 0.0000 0.0000 0.0000 -91466.1753 0.0000 -91466.1753 -91466.1753 0.0000 -1345.1323 -1348.5533 389376.0663 -1345.1323 -1348.5533 LINE MINIMIZER REDUCING GRADIENT FROM 4335.52 TO 4.33552 PRESSURE: 3679 -1364.15 12.8057 -2.1687 12.8057 -1299.96 56.2693 -2.1687 56.2693 -1379.24 GPRESSURE: 3679 -1362.24 12.7363 -1.28694 11.1208 -1302.48 57.0305 -4.18249 59.4123 -1379.64 ENERGY: 3679 3217.7762 4102.6068 5658.2573 12.7142 -111123.2968 6664.3975 0.0000 0.0000 0.0000 -91467.5450 0.0000 -91467.5450 -91467.5450 0.0000 -1347.7856 -1348.1200 389376.0663 -1347.7856 -1348.1200 PRESSURE: 3680 -1365.94 11.6352 -3.63272 11.6352 -1302.79 57.8098 -3.63272 57.8098 -1383.36 GPRESSURE: 3680 -1361.26 12.2731 -1.9889 10.434 -1301.19 58.4167 -5.07857 61.2241 -1380.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680 3219.2656 4102.6472 5658.2343 12.6989 -111125.8623 6664.6465 0.0000 0.0000 0.0000 -91468.3697 0.0000 -91468.3697 -91468.3697 0.0000 -1350.6957 -1347.6968 389376.0663 -1350.6957 -1347.6968 PRESSURE: 3681 -1370.17 9.29266 -6.45051 9.29266 -1309.32 60.9283 -6.45051 60.9283 -1392.36 GPRESSURE: 3681 -1359.27 11.305 -3.32737 9.03299 -1298.75 61.2312 -6.79772 64.8882 -1382.66 ENERGY: 3681 3223.4591 4103.0317 5658.2007 12.6874 -111130.9910 6665.2307 0.0000 0.0000 0.0000 -91468.3813 0.0000 -91468.3813 -91468.3813 0.0000 -1357.2846 -1346.8921 389376.0663 -1357.2846 -1346.8921 PRESSURE: 3682 -1382.05 4.64432 -11.811 4.64432 -1325.41 67.2098 -11.811 67.2098 -1413.51 GPRESSURE: 3682 -1355.85 9.26395 -5.89571 6.13897 -1293.9 66.8975 -10.137 72.2694 -1386.89 ENERGY: 3682 3236.7226 4105.0159 5658.1820 12.7399 -111141.3649 6666.7573 0.0000 0.0000 0.0000 -91461.9472 0.0000 -91461.9472 -91461.9472 0.0000 -1373.6562 -1345.5468 389376.0663 -1373.6562 -1345.5468 LINE MINIMIZER BRACKET: DX 0.000737482 0.00147496 DU -0.0115271 6.43401 DUDX -1444.75 1456.51 7301.24 PRESSURE: 3683 -1367.93 10.4614 -5.06702 10.4614 -1305.99 59.4002 -5.06702 59.4002 -1387.75 GPRESSURE: 3683 -1360.23 11.8003 -2.66479 9.73835 -1299.98 59.8539 -5.94969 63.0917 -1381.62 ENERGY: 3683 3221.1820 4102.7909 5658.2153 12.6899 -111128.4451 6664.9272 0.0000 0.0000 0.0000 -91468.6397 0.0000 -91468.6397 -91468.6397 0.0000 -1353.8880 -1347.2757 389376.0663 -1353.8880 -1347.2757 LINE MINIMIZER BRACKET: DX 0.000372656 0.000364826 DU -0.269991 0.258463 DUDX -1444.75 19.7186 1456.51 PRESSURE: 3684 -1367.73 10.5762 -4.92383 10.5762 -1305.66 59.2462 -4.92383 59.2462 -1387.29 GPRESSURE: 3684 -1360.34 11.8455 -2.59659 9.80565 -1300.1 59.7143 -5.86162 62.9087 -1381.52 ENERGY: 3684 3220.9718 4102.7719 5658.2170 12.6905 -111128.1890 6664.8978 0.0000 0.0000 0.0000 -91468.6400 0.0000 -91468.6400 -91468.6400 0.0000 -1353.5591 -1347.3195 389376.0663 -1353.5591 -1347.3195 LINE MINIMIZER BRACKET: DX 0.00033539 3.72656e-05 DU -0.270275 0.000284034 DUDX -1444.75 -126.905 19.7186 PRESSURE: 3685 -1367.82 10.5277 -4.99284 10.5277 -1305.82 59.3208 -4.99284 59.3208 -1387.52 GPRESSURE: 3685 -1360.28 11.8296 -2.62935 9.77964 -1300.05 59.7825 -5.90425 62.9971 -1381.57 ENERGY: 3685 3221.0704 4102.7807 5658.2162 12.6902 -111128.3153 6664.9116 0.0000 0.0000 0.0000 -91468.6460 0.0000 -91468.6460 -91468.6460 0.0000 -1353.7194 -1347.3045 389376.0663 -1353.7194 -1347.3045 LINE MINIMIZER BRACKET: DX 1.75771e-05 1.96885e-05 DU -0.00604559 0.00632963 DUDX -126.905 -57.7436 19.7186 PRESSURE: 3686 -1367.83 10.5214 -5.00142 10.5214 -1305.83 59.3269 -5.00142 59.3269 -1387.54 GPRESSURE: 3686 -1360.28 11.827 -2.6341 9.77585 -1300.04 59.7878 -5.91007 63.0045 -1381.58 ENERGY: 3686 3221.0815 4102.7818 5658.2161 12.6902 -111128.3257 6664.9132 0.0000 0.0000 0.0000 -91468.6429 0.0000 -91468.6429 -91468.6429 0.0000 -1353.7337 -1347.2990 389376.0663 -1353.7337 -1347.2990 LINE MINIMIZER BRACKET: DX 1.75771e-05 1.96885e-06 DU -0.00604559 0.00315565 DUDX -126.905 -57.7436 -49.9939 PRESSURE: 3687 -1367.82 10.5277 -4.99284 10.5277 -1305.82 59.3208 -4.99284 59.3208 -1387.52 GPRESSURE: 3687 -1360.28 11.8296 -2.62935 9.77965 -1300.05 59.7825 -5.90425 62.9971 -1381.57 ENERGY: 3687 3221.0704 4102.7807 5658.2162 12.6902 -111128.3153 6664.9116 0.0000 0.0000 0.0000 -91468.6460 0.0000 -91468.6460 -91468.6460 0.0000 -1353.7194 -1347.3045 389376.0663 -1353.7194 -1347.3045 LINE MINIMIZER REDUCING GRADIENT FROM 4174.25 TO 4.17425 PRESSURE: 3688 -1370.15 9.49516 -0.570715 9.49516 -1311.76 57.4313 -0.570715 57.4313 -1394.21 GPRESSURE: 3688 -1359.65 12.1233 1.41561 9.72396 -1304.31 56.6291 -0.838794 60.0033 -1385.93 ENERGY: 3688 3221.9728 4103.0081 5658.1863 12.6987 -111132.1880 6665.6692 0.0000 0.0000 0.0000 -91470.6529 0.0000 -91470.6529 -91470.6529 0.0000 -1358.7085 -1349.9604 389376.0663 -1358.7085 -1349.9604 PRESSURE: 3689 -1373.49 8.46436 4.01061 8.46436 -1318.71 55.5368 4.01061 55.5368 -1401.92 GPRESSURE: 3689 -1359.12 12.3767 5.57061 9.62838 -1308.61 53.4798 4.3277 57.0145 -1390.37 ENERGY: 3689 3224.6711 4103.6683 5658.1697 12.7237 -111136.0742 6666.5350 0.0000 0.0000 0.0000 -91470.3063 0.0000 -91470.3063 -91470.3063 0.0000 -1364.7081 -1352.6995 389376.0663 -1364.7081 -1352.6995 LINE MINIMIZER BRACKET: DX 0.000752174 0.000752174 DU -2.00688 0.346627 DUDX -4174.25 -1084.7 2013.9 PRESSURE: 3690 -1371.24 9.1203 1.02384 9.1203 -1314.12 56.7581 1.02384 56.7581 -1396.81 GPRESSURE: 3690 -1359.49 12.2054 2.86436 9.68179 -1305.84 55.513 0.966944 58.9453 -1387.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3690 3222.7150 4103.1905 5658.1790 12.7056 -111133.5745 6665.9605 0.0000 0.0000 0.0000 -91470.8240 0.0000 -91470.8240 -91470.8240 0.0000 -1360.7230 -1350.9364 389376.0663 -1360.7230 -1350.9364 LINE MINIMIZER BRACKET: DX 0.000263949 0.000488225 DU -0.171134 0.51776 DUDX -1084.7 1.7231 2013.9 LINE MINIMIZER REDUCING GRADIENT FROM 3460.09 TO 3.46009 PRESSURE: 3691 -1367.29 9.41104 0.197874 9.41104 -1308.55 57.3092 0.197874 57.3092 -1392.13 GPRESSURE: 3691 -1358.17 12.0797 1.58283 9.89255 -1303.32 56.4215 0.082957 59.5968 -1386.13 ENERGY: 3691 3220.9901 4102.9912 5658.1372 12.7022 -111132.7783 6665.9847 0.0000 0.0000 0.0000 -91471.9728 0.0000 -91471.9728 -91471.9728 0.0000 -1355.9879 -1349.2099 389376.0663 -1355.9879 -1349.2099 PRESSURE: 3692 -1363.57 9.73801 -0.570791 9.73801 -1303.21 57.8397 -0.570791 57.8397 -1387.68 GPRESSURE: 3692 -1356.91 11.978 0.344313 10.1291 -1300.84 57.3016 -0.753595 60.2292 -1384.81 ENERGY: 3692 3219.6128 4102.8845 5658.0981 12.7000 -111132.0127 6666.0307 0.0000 0.0000 0.0000 -91472.6866 0.0000 -91472.6866 -91472.6866 0.0000 -1351.4874 -1347.5219 389376.0663 -1351.4874 -1347.5219 PRESSURE: 3693 -1356.71 10.3822 -2.08456 10.3822 -1293.09 58.9013 -2.08456 58.9013 -1379.22 GPRESSURE: 3693 -1354.38 11.7427 -2.14022 10.568 -1295.85 59.0611 -2.44979 61.4841 -1382.04 ENERGY: 3693 3217.9012 4102.9487 5658.0281 12.6987 -111130.3897 6666.1891 0.0000 0.0000 0.0000 -91472.6239 0.0000 -91472.6239 -91472.6239 0.0000 -1343.0066 -1344.0891 389376.0663 -1343.0066 -1344.0891 LINE MINIMIZER BRACKET: DX 0.000401454 0.000802908 DU -0.713751 0.0627118 DUDX -2322.23 -1184.02 1095.14 PRESSURE: 3694 -1360.27 10.0319 -1.27076 10.0319 -1298.35 58.3257 -1.27076 58.3257 -1383.63 GPRESSURE: 3694 -1355.74 11.8626 -0.804196 10.33 -1298.49 58.1163 -1.53272 60.8071 -1383.53 ENERGY: 3694 3218.6368 4102.8686 5658.0639 12.6988 -111131.2606 6666.0939 0.0000 0.0000 0.0000 -91472.8985 0.0000 -91472.8985 -91472.8985 0.0000 -1347.4170 -1345.9159 389376.0663 -1347.4170 -1345.9159 LINE MINIMIZER BRACKET: DX 0.00037661 0.000426298 DU -0.211967 0.274678 DUDX -1184.02 -115.37 1095.14 PRESSURE: 3695 -1359.91 10.0709 -1.35428 10.0709 -1297.82 58.383 -1.35428 58.383 -1383.16 GPRESSURE: 3695 -1355.6 11.8552 -0.939833 10.3586 -1298.22 58.2109 -1.62554 60.8747 -1383.36 ENERGY: 3695 3218.5456 4102.8719 5658.0602 12.6988 -111131.1696 6666.1023 0.0000 0.0000 0.0000 -91472.8909 0.0000 -91472.8909 -91472.8909 0.0000 -1346.9618 -1345.7289 389376.0663 -1346.9618 -1345.7289 LINE MINIMIZER BRACKET: DX 0.00037661 4.26298e-05 DU -0.211967 0.00767499 DUDX -1184.02 -115.37 5.62961 PRESSURE: 3696 -1360.2 10.0371 -1.29161 10.0371 -1298.24 58.3435 -1.29161 58.3435 -1383.53 GPRESSURE: 3696 -1355.71 11.8589 -0.835732 10.3332 -1298.43 58.1413 -1.55526 60.827 -1383.49 ENERGY: 3696 3218.6187 4102.8691 5658.0632 12.6988 -111131.2405 6666.0955 0.0000 0.0000 0.0000 -91472.8951 0.0000 -91472.8951 -91472.8951 0.0000 -1347.3257 -1345.8772 389376.0663 -1347.3257 -1345.8772 LINE MINIMIZER BRACKET: DX 0.00037661 8.32442e-06 DU -0.211967 0.00341077 DUDX -1184.02 -115.37 -91.7389 PRESSURE: 3697 -1360.27 10.0319 -1.27076 10.0319 -1298.35 58.3257 -1.27076 58.3257 -1383.63 GPRESSURE: 3697 -1355.74 11.8626 -0.804197 10.33 -1298.49 58.1163 -1.53272 60.8071 -1383.53 ENERGY: 3697 3218.6368 4102.8686 5658.0639 12.6988 -111131.2606 6666.0939 0.0000 0.0000 0.0000 -91472.8985 0.0000 -91472.8985 -91472.8985 0.0000 -1347.4170 -1345.9159 389376.0663 -1347.4170 -1345.9159 LINE MINIMIZER REDUCING GRADIENT FROM 3220.42 TO 3.22042 PRESSURE: 3698 -1357.36 9.51936 -1.63473 9.51936 -1296.02 57.7175 -1.63473 57.7175 -1381.61 GPRESSURE: 3698 -1355.45 10.8413 -0.890591 9.81792 -1297.15 57.6081 -1.65725 60.2175 -1383.94 ENERGY: 3698 3218.0655 4102.8820 5658.0267 12.6885 -111131.9248 6666.3116 0.0000 0.0000 0.0000 -91473.9504 0.0000 -91473.9504 -91473.9504 0.0000 -1344.9950 -1345.5104 389376.0663 -1344.9950 -1345.5104 PRESSURE: 3699 -1354.72 9.01906 -1.9794 9.01906 -1293.91 57.1854 -1.9794 57.1854 -1379.83 GPRESSURE: 3699 -1355.26 9.82822 -0.972439 9.31478 -1295.87 57.1679 -1.77861 59.6999 -1384.42 ENERGY: 3699 3217.8159 4102.9892 5657.9921 12.6807 -111132.6515 6666.5495 0.0000 0.0000 0.0000 -91474.6241 0.0000 -91474.6241 -91474.6241 0.0000 -1342.8201 -1345.1812 389376.0663 -1342.8201 -1345.1812 PRESSURE: 3700 -1349.89 8.03603 -2.62725 8.03603 -1290.3 56.0325 -2.62725 56.0325 -1376.88 GPRESSURE: 3700 -1354.82 7.79999 -1.13357 8.29839 -1293.38 56.1937 -2.01791 58.5623 -1385.5 TIMING: 3700 CPU: 604.596, 0.16315/step Wall: 604.596, 0.16315/step, 0.0135958 hours remaining, 2581.238281 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: 3700 3218.2812 4103.4845 5657.9310 12.6727 -111134.1054 6667.0869 0.0000 0.0000 0.0000 -91474.6491 0.0000 -91474.6491 -91474.6491 0.0000 -1339.0243 -1344.5673 389376.0663 -1339.0243 -1344.5673 PRESSURE: 3701 -1342.71 6.16394 -3.78063 6.16394 -1285.56 53.9051 -3.78063 53.9051 -1373.15 GPRESSURE: 3701 -1354.4 3.7543 -1.46414 6.28587 -1288.79 54.3581 -2.50341 56.4061 -1387.83 ENERGY: 3701 3223.0731 4105.5978 5657.8407 12.6875 -111137.1769 6668.4148 0.0000 0.0000 0.0000 -91469.5631 0.0000 -91469.5631 -91469.5631 0.0000 -1333.8070 -1343.6734 389376.0663 -1333.8070 -1343.6734 LINE MINIMIZER BRACKET: DX 0.000822846 0.00164569 DU -0.0249943 5.08603 DUDX -1120.64 981.33 5197.67 PRESSURE: 3702 -1352.13 8.54103 -2.31093 8.54103 -1291.96 56.592 -2.31093 56.592 -1378.22 GPRESSURE: 3702 -1355.02 8.81715 -1.04864 8.8227 -1294.58 56.6688 -1.89327 59.1182 -1384.97 ENERGY: 3702 3217.8949 4103.1975 5657.9593 12.6753 -111133.3999 6666.8160 0.0000 0.0000 0.0000 -91474.8569 0.0000 -91474.8569 -91474.8569 0.0000 -1340.7726 -1344.8574 389376.0663 -1340.7726 -1344.8574 LINE MINIMIZER BRACKET: DX 0.000423776 0.00039907 DU -0.232836 0.207842 DUDX -1120.64 -38.6101 981.33 PRESSURE: 3703 -1351.89 8.50323 -2.35123 8.50323 -1291.78 56.5247 -2.35123 56.5247 -1378.08 GPRESSURE: 3703 -1354.98 8.72839 -1.0651 8.78335 -1294.45 56.6104 -1.91363 59.0513 -1385.03 ENERGY: 3703 3217.9199 4103.2223 5657.9564 12.6749 -111133.4646 6666.8422 0.0000 0.0000 0.0000 -91474.8490 0.0000 -91474.8490 -91474.8490 0.0000 -1340.5842 -1344.8220 389376.0663 -1340.5842 -1344.8220 LINE MINIMIZER BRACKET: DX 0.000423776 3.9907e-05 DU -0.232836 0.00793439 DUDX -1120.64 -38.6101 63.3538 PRESSURE: 3704 -1352.11 8.53849 -2.31866 8.53849 -1291.95 56.5864 -2.31866 56.5864 -1378.21 GPRESSURE: 3704 -1355.02 8.80948 -1.0537 8.81999 -1294.57 56.664 -1.89915 59.1126 -1384.98 ENERGY: 3704 3217.8972 4103.2000 5657.9590 12.6753 -111133.4092 6666.8186 0.0000 0.0000 0.0000 -91474.8592 0.0000 -91474.8592 -91474.8592 0.0000 -1340.7565 -1344.8566 389376.0663 -1340.7565 -1344.8566 LINE MINIMIZER BRACKET: DX 3.9907e-06 3.59163e-05 DU -0.00223876 0.0101732 DUDX -38.6101 -28.4117 63.3538 PRESSURE: 3705 -1352.09 8.53678 -2.32036 8.53678 -1291.93 56.5819 -2.32036 56.5819 -1378.2 GPRESSURE: 3705 -1355.02 8.8031 -1.05313 8.81796 -1294.56 56.6601 -1.8988 59.108 -1384.99 ENERGY: 3705 3217.8994 4103.2022 5657.9587 12.6752 -111133.4174 6666.8209 0.0000 0.0000 0.0000 -91474.8609 0.0000 -91474.8609 -91474.8609 0.0000 -1340.7417 -1344.8558 389376.0663 -1340.7417 -1344.8558 LINE MINIMIZER BRACKET: DX 3.59163e-06 3.23247e-05 DU -0.00171753 0.0118907 DUDX -28.4117 -19.225 63.3538 PRESSURE: 3706 -1352.07 8.53917 -2.32429 8.53917 -1291.91 56.5777 -2.32429 56.5777 -1378.19 GPRESSURE: 3706 -1355.01 8.80124 -1.0551 8.82019 -1294.55 56.6566 -1.90114 59.1038 -1384.99 ENERGY: 3706 3217.9014 4103.2041 5657.9585 12.6752 -111133.4194 6666.8231 0.0000 0.0000 0.0000 -91474.8572 0.0000 -91474.8572 -91474.8572 0.0000 -1340.7233 -1344.8497 389376.0663 -1340.7233 -1344.8497 LINE MINIMIZER BRACKET: DX 3.59163e-06 3.23247e-06 DU -0.00171753 0.00371036 DUDX -28.4117 -19.225 -10.968 PRESSURE: 3707 -1352.09 8.53678 -2.32036 8.53678 -1291.93 56.5819 -2.32036 56.5819 -1378.2 GPRESSURE: 3707 -1355.02 8.80311 -1.05313 8.81796 -1294.56 56.6601 -1.89881 59.108 -1384.99 ENERGY: 3707 3217.8994 4103.2022 5657.9587 12.6752 -111133.4173 6666.8209 0.0000 0.0000 0.0000 -91474.8609 0.0000 -91474.8609 -91474.8609 0.0000 -1340.7417 -1344.8558 389376.0663 -1340.7417 -1344.8558 LINE MINIMIZER REDUCING GRADIENT FROM 3903.44 TO 3.90344 PRESSURE: 3708 -1353.45 9.08157 -2.20719 9.08157 -1294.3 60.1565 -2.20719 60.1565 -1385.42 GPRESSURE: 3708 -1354.8 9.79915 -0.537353 10.1722 -1293.09 59.2111 -2.04256 60.8892 -1387.98 ENERGY: 3708 3219.4169 4104.5234 5657.9282 12.7050 -111138.7461 6667.5207 0.0000 0.0000 0.0000 -91476.6520 0.0000 -91476.6520 -91476.6520 0.0000 -1344.3899 -1345.2908 389376.0663 -1344.3899 -1345.2908 PRESSURE: 3709 -1355.98 9.72761 -2.0532 9.72761 -1297.62 63.8067 -2.0532 63.8067 -1393.64 GPRESSURE: 3709 -1354.94 10.8688 -0.0505021 11.6053 -1291.71 61.8233 -2.21118 62.7353 -1391.14 ENERGY: 3709 3222.4081 4106.2308 5657.9102 12.7525 -111144.2224 6668.3184 0.0000 0.0000 0.0000 -91476.6024 0.0000 -91476.6024 -91476.6024 0.0000 -1349.0786 -1345.9305 389376.0663 -1349.0786 -1345.9305 LINE MINIMIZER BRACKET: DX 0.000722759 0.000722759 DU -1.79111 0.0495867 DUDX -3903.44 -1218.85 1473.16 PRESSURE: 3710 -1354.57 9.35528 -2.1378 9.35528 -1295.76 61.8897 -2.1378 61.8897 -1389.19 GPRESSURE: 3710 -1354.89 10.2796 -0.300903 10.8213 -1292.43 60.4527 -2.11617 61.7699 -1389.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3710 3220.6489 4105.2834 5657.9181 12.7252 -111141.3462 6667.8860 0.0000 0.0000 0.0000 -91476.8845 0.0000 -91476.8845 -91476.8845 0.0000 -1346.5057 -1345.5936 389376.0663 -1346.5057 -1345.5936 LINE MINIMIZER BRACKET: DX 0.000342122 0.000380637 DU -0.232502 0.282089 DUDX -1218.85 54.3325 1473.16 PRESSURE: 3711 -1354.42 9.32956 -2.13588 9.32956 -1295.6 61.7143 -2.13588 61.7143 -1388.79 GPRESSURE: 3711 -1354.85 10.2335 -0.313725 10.7589 -1292.48 60.327 -2.09902 61.6802 -1389.3 ENERGY: 3711 3220.5108 4105.2035 5657.9190 12.7230 -111141.0692 6667.8485 0.0000 0.0000 0.0000 -91476.8644 0.0000 -91476.8644 -91476.8644 0.0000 -1346.2683 -1345.5458 389376.0663 -1346.2683 -1345.5458 LINE MINIMIZER BRACKET: DX 3.42122e-05 0.000380637 DU -0.0201238 0.282089 DUDX -73.1133 54.3325 1473.16 PRESSURE: 3712 -1354.55 9.35163 -2.13514 9.35163 -1295.74 61.872 -2.13514 61.872 -1389.15 GPRESSURE: 3712 -1354.88 10.2738 -0.29976 10.814 -1292.43 60.4397 -2.11192 61.7603 -1389.44 ENERGY: 3712 3220.6350 4105.2754 5657.9182 12.7250 -111141.3170 6667.8822 0.0000 0.0000 0.0000 -91476.8812 0.0000 -91476.8812 -91476.8812 0.0000 -1346.4804 -1345.5873 389376.0663 -1346.4804 -1345.5873 LINE MINIMIZER BRACKET: DX 3.42122e-06 0.000380637 DU -0.00326305 0.282089 DUDX 41.5947 54.3325 1473.16 PRESSURE: 3713 -1354.57 9.35528 -2.1378 9.35528 -1295.76 61.8897 -2.1378 61.8897 -1389.19 GPRESSURE: 3713 -1354.89 10.2796 -0.300902 10.8213 -1292.43 60.4527 -2.11616 61.7699 -1389.46 ENERGY: 3713 3220.6489 4105.2834 5657.9181 12.7252 -111141.3462 6667.8860 0.0000 0.0000 0.0000 -91476.8845 0.0000 -91476.8845 -91476.8845 0.0000 -1346.5057 -1345.5936 389376.0663 -1346.5057 -1345.5936 LINE MINIMIZER REDUCING GRADIENT FROM 3712.66 TO 3.71266 PRESSURE: 3714 -1355.72 10.5221 -2.4363 10.5221 -1295.34 60.8931 -2.4363 60.8931 -1390.15 GPRESSURE: 3714 -1355.01 10.98 -0.483092 11.5136 -1292.29 59.4018 -2.55972 60.371 -1388.24 ENERGY: 3714 3220.6316 4105.5776 5657.9228 12.7474 -111143.2147 6668.3143 0.0000 0.0000 0.0000 -91478.0210 0.0000 -91478.0210 -91478.0210 0.0000 -1347.0699 -1345.1833 389376.0663 -1347.0699 -1345.1833 PRESSURE: 3715 -1357.12 11.6335 -2.73923 11.6335 -1295.21 59.8373 -2.73923 59.8373 -1391.41 GPRESSURE: 3715 -1355.16 11.618 -0.682308 12.1485 -1292.24 58.2781 -3.02617 58.9084 -1387.12 ENERGY: 3715 3220.9090 4105.9574 5657.9299 12.7722 -111145.1468 6668.7653 0.0000 0.0000 0.0000 -91478.8130 0.0000 -91478.8130 -91478.8130 0.0000 -1347.9107 -1344.8415 389376.0663 -1347.9107 -1344.8415 PRESSURE: 3716 -1360.55 13.8239 -3.20904 13.8239 -1295.48 57.8745 -3.20904 57.8745 -1394.45 GPRESSURE: 3716 -1355.48 12.8506 -1.00587 13.3675 -1292.03 56.1626 -3.87651 56.104 -1384.79 ENERGY: 3716 3222.3484 4106.9744 5657.9512 12.8298 -111148.9392 6669.7370 0.0000 0.0000 0.0000 -91479.0985 0.0000 -91479.0985 -91479.0985 0.0000 -1350.1600 -1344.1021 389376.0663 -1350.1600 -1344.1021 PRESSURE: 3717 -1370.2 18.2845 -3.84749 18.2845 -1298.79 53.9829 -3.84749 53.9829 -1403.32 GPRESSURE: 3717 -1356.39 15.3256 -1.55646 15.8302 -1291.87 51.8672 -5.48189 50.4412 -1380.43 ENERGY: 3717 3228.7782 4110.0377 5658.0220 12.9769 -111156.7519 6671.9662 0.0000 0.0000 0.0000 -91474.9709 0.0000 -91474.9709 -91474.9709 0.0000 -1357.4371 -1342.8983 389376.0663 -1357.4371 -1342.8983 LINE MINIMIZER BRACKET: DX 0.000727876 0.00145575 DU -0.285468 4.1276 DUDX -1537.13 644.875 5039.37 PRESSURE: 3718 -1359.35 13.1513 -3.07709 13.1513 -1295.33 58.4935 -3.07709 58.4935 -1393.4 GPRESSURE: 3718 -1355.34 12.4771 -0.912831 13.0015 -1292.11 56.8337 -3.61944 56.9877 -1385.5 ENERGY: 3718 3221.7744 4106.6214 5657.9435 12.8107 -111147.7502 6669.4249 0.0000 0.0000 0.0000 -91479.1752 0.0000 -91479.1752 -91479.1752 0.0000 -1349.3596 -1344.3205 389376.0663 -1349.3596 -1344.3205 LINE MINIMIZER BRACKET: DX 0.00050157 0.000226306 DU -0.362178 0.0767103 DUDX -1537.13 -34.4905 644.875 PRESSURE: 3719 -1359.47 13.2099 -3.085 13.2099 -1295.35 58.4404 -3.085 58.4404 -1393.52 GPRESSURE: 3719 -1355.36 12.5059 -0.916734 13.0289 -1292.11 56.7755 -3.63908 56.908 -1385.45 ENERGY: 3719 3221.8267 4106.6552 5657.9443 12.8126 -111147.8809 6669.4557 0.0000 0.0000 0.0000 -91479.1865 0.0000 -91479.1865 -91479.1865 0.0000 -1349.4478 -1344.3104 389376.0663 -1349.4478 -1344.3104 LINE MINIMIZER BRACKET: DX 2.26306e-05 0.000203675 DU -0.0113186 0.0880289 DUDX -34.4905 33.43 644.875 PRESSURE: 3720 -1359.46 13.2083 -3.08494 13.2083 -1295.35 58.4476 -3.08494 58.4476 -1393.51 GPRESSURE: 3720 -1355.36 12.5073 -0.917031 13.0305 -1292.11 56.7828 -3.63789 56.9178 -1385.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3720 3221.8214 4106.6518 5657.9442 12.8124 -111147.8687 6669.4526 0.0000 0.0000 0.0000 -91479.1863 0.0000 -91479.1863 -91479.1863 0.0000 -1349.4397 -1344.3121 389376.0663 -1349.4397 -1344.3121 LINE MINIMIZER BRACKET: DX 2.26306e-06 0.000203675 DU -0.000240708 0.0880289 DUDX 26.627 33.43 644.875 PRESSURE: 3721 -1359.47 13.2099 -3.085 13.2099 -1295.35 58.4404 -3.085 58.4404 -1393.52 GPRESSURE: 3721 -1355.36 12.5058 -0.916735 13.0289 -1292.11 56.7755 -3.63908 56.908 -1385.45 ENERGY: 3721 3221.8267 4106.6552 5657.9443 12.8126 -111147.8809 6669.4557 0.0000 0.0000 0.0000 -91479.1865 0.0000 -91479.1865 -91479.1865 0.0000 -1349.4478 -1344.3104 389376.0663 -1349.4478 -1344.3104 LINE MINIMIZER REDUCING GRADIENT FROM 3571.32 TO 3.57132 PRESSURE: 3722 -1348.39 10.3432 -1.47412 10.3432 -1289.53 59.9821 -1.47412 59.9821 -1387.63 GPRESSURE: 3722 -1348.83 9.08769 1.22052 10.629 -1292.1 58.3022 -1.58545 58.9434 -1387.19 ENERGY: 3722 3219.4431 4105.9329 5657.9006 12.7996 -111146.6454 6669.7619 0.0000 0.0000 0.0000 -91480.8072 0.0000 -91480.8072 -91480.8072 0.0000 -1341.8484 -1342.7057 389376.0663 -1341.8484 -1342.7057 PRESSURE: 3723 -1338.26 7.51159 0.318697 7.51159 -1284.57 61.5538 0.318697 61.5538 -1382.71 GPRESSURE: 3723 -1342.45 5.67721 3.4593 8.24553 -1292.16 59.8338 0.574357 60.9861 -1389.11 ENERGY: 3723 3218.5352 4105.5616 5657.8662 12.7911 -111145.4874 6670.1572 0.0000 0.0000 0.0000 -91480.5761 0.0000 -91480.5761 -91480.5761 0.0000 -1335.1814 -1341.2382 389376.0663 -1335.1814 -1341.2382 LINE MINIMIZER BRACKET: DX 0.000731637 0.000731637 DU -1.6207 0.231047 DUDX -3571.32 -1001.32 1572.73 PRESSURE: 3724 -1344.38 9.25838 -0.804146 9.25838 -1287.54 60.5992 -0.804146 60.5992 -1385.62 GPRESSURE: 3724 -1346.34 7.78563 2.06951 9.71663 -1292.11 58.9067 -0.766044 59.7397 -1387.87 ENERGY: 3724 3218.9241 4105.7504 5657.8864 12.7959 -111146.1728 6669.9016 0.0000 0.0000 0.0000 -91480.9144 0.0000 -91480.9144 -91480.9144 0.0000 -1339.1813 -1342.1093 389376.0663 -1339.1813 -1342.1093 LINE MINIMIZER BRACKET: DX 0.000278109 0.000453527 DU -0.107188 0.338235 DUDX -1001.32 -23.5674 1572.73 PRESSURE: 3725 -1343.75 9.08289 -0.686405 9.08289 -1287.23 60.6862 -0.686405 60.6862 -1385.33 GPRESSURE: 3725 -1345.95 7.57559 2.21519 9.56973 -1292.11 58.9918 -0.625212 59.8577 -1388.01 ENERGY: 3725 3218.8597 4105.7255 5657.8842 12.7953 -111146.1070 6669.9256 0.0000 0.0000 0.0000 -91480.9167 0.0000 -91480.9167 -91480.9167 0.0000 -1338.7693 -1342.0241 389376.0663 -1338.7693 -1342.0241 LINE MINIMIZER BRACKET: DX 4.53527e-05 0.000408175 DU -0.0023237 0.340559 DUDX -23.5674 135.968 1572.73 PRESSURE: 3726 -1343.98 9.14614 -0.731617 9.14614 -1287.34 60.656 -0.731617 60.656 -1385.44 GPRESSURE: 3726 -1346.09 7.6507 2.15915 9.62254 -1292.11 58.9626 -0.678488 59.8165 -1387.97 ENERGY: 3726 3218.8824 4105.7344 5657.8850 12.7955 -111146.1330 6669.9168 0.0000 0.0000 0.0000 -91480.9189 0.0000 -91480.9189 -91480.9189 0.0000 -1338.9206 -1342.0571 389376.0663 -1338.9206 -1342.0571 LINE MINIMIZER BRACKET: DX 2.88827e-05 1.647e-05 DU -0.00448554 0.00216183 DUDX -23.5674 78.0119 135.968 PRESSURE: 3727 -1344.05 9.16423 -0.742569 9.16423 -1287.37 60.6447 -0.742569 60.6447 -1385.47 GPRESSURE: 3727 -1346.13 7.67248 2.14551 9.6378 -1292.11 58.9514 -0.692275 59.8019 -1387.95 ENERGY: 3727 3218.8892 4105.7370 5657.8852 12.7956 -111146.1377 6669.9143 0.0000 0.0000 0.0000 -91480.9163 0.0000 -91480.9163 -91480.9163 0.0000 -1338.9621 -1342.0637 389376.0663 -1338.9621 -1342.0637 LINE MINIMIZER BRACKET: DX 4.82868e-06 1.647e-05 DU -0.00253632 0.00216183 DUDX 61.0488 78.0119 135.968 PRESSURE: 3728 -1343.98 9.14614 -0.731617 9.14614 -1287.34 60.656 -0.731617 60.656 -1385.44 GPRESSURE: 3728 -1346.09 7.6507 2.15915 9.62254 -1292.11 58.9626 -0.678488 59.8165 -1387.97 ENERGY: 3728 3218.8824 4105.7344 5657.8850 12.7955 -111146.1330 6669.9168 0.0000 0.0000 0.0000 -91480.9189 0.0000 -91480.9189 -91480.9189 0.0000 -1338.9206 -1342.0571 389376.0663 -1338.9206 -1342.0571 LINE MINIMIZER REDUCING GRADIENT FROM 3575.34 TO 3.57534 PRESSURE: 3729 -1342.47 10.2948 -2.60487 10.2948 -1284.57 60.0696 -2.60487 60.0696 -1385.43 GPRESSURE: 3729 -1346.07 9.00817 0.555461 11.2141 -1290.15 58.352 -2.26953 59.577 -1390.27 ENERGY: 3729 3218.0852 4105.4195 5657.8637 12.7653 -111146.3119 6670.2211 0.0000 0.0000 0.0000 -91481.9572 0.0000 -91481.9572 -91481.9572 0.0000 -1337.4890 -1342.1617 389376.0663 -1337.4890 -1342.1617 PRESSURE: 3730 -1341.24 11.4829 -4.52985 11.4829 -1282.12 59.4626 -4.52985 59.4626 -1385.74 GPRESSURE: 3730 -1346.13 10.4065 -1.12147 12.8436 -1288.3 57.7151 -3.93142 59.3078 -1392.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3730 3217.6352 4105.1898 5657.8452 12.7388 -111146.5882 6670.5465 0.0000 0.0000 0.0000 -91482.6327 0.0000 -91482.6327 -91482.6327 0.0000 -1336.3682 -1342.3737 389376.0663 -1336.3682 -1342.3737 PRESSURE: 3731 -1339.42 13.7671 -8.23347 13.7671 -1277.84 58.3806 -8.23347 58.3806 -1386.88 GPRESSURE: 3731 -1346.3 13.0956 -4.37132 15.9938 -1284.61 56.5494 -7.16126 58.876 -1397.44 ENERGY: 3731 3217.7773 4104.9861 5657.8169 12.6970 -111147.0826 6671.2622 0.0000 0.0000 0.0000 -91482.5432 0.0000 -91482.5432 -91482.5432 0.0000 -1334.7117 -1342.7847 389376.0663 -1334.7117 -1342.7847 LINE MINIMIZER BRACKET: DX 0.000357434 0.000714869 DU -0.675499 0.0895191 DUDX -2322.89 -1069.56 1442.32 PRESSURE: 3732 -1340.29 12.5077 -6.21369 12.5077 -1280.08 58.9715 -6.21369 58.9715 -1386.14 GPRESSURE: 3732 -1346.17 11.6146 -2.59164 14.2609 -1286.63 57.1895 -5.39289 59.1109 -1394.8 ENERGY: 3732 3217.5270 4105.0564 5657.8311 12.7183 -111146.7920 6670.8561 0.0000 0.0000 0.0000 -91482.8031 0.0000 -91482.8031 -91482.8031 0.0000 -1335.5034 -1342.5339 389376.0663 -1335.5034 -1342.5339 LINE MINIMIZER BRACKET: DX 0.000319972 0.000394897 DU -0.170397 0.259916 DUDX -1069.56 53.9078 1442.32 PRESSURE: 3733 -1340.37 12.3981 -6.05087 12.3981 -1280.28 59.0252 -6.05087 59.0252 -1386.09 GPRESSURE: 3733 -1346.16 11.486 -2.44927 14.1126 -1286.8 57.247 -5.25076 59.1355 -1394.59 ENERGY: 3733 3217.5253 4105.0667 5657.8324 12.7202 -111146.7682 6670.8244 0.0000 0.0000 0.0000 -91482.7993 0.0000 -91482.7993 -91482.7993 0.0000 -1335.5789 -1342.5145 389376.0663 -1335.5789 -1342.5145 LINE MINIMIZER BRACKET: DX 3.19972e-05 0.000394897 DU -0.00378326 0.259916 DUDX -58.4813 53.9078 1442.32 PRESSURE: 3734 -1340.31 12.4973 -6.19562 12.4973 -1280.11 58.9779 -6.19562 58.9779 -1386.14 GPRESSURE: 3734 -1346.18 11.6011 -2.57677 14.2444 -1286.65 57.1964 -5.37815 59.113 -1394.78 ENERGY: 3734 3217.5265 4105.0580 5657.8313 12.7186 -111146.7929 6670.8511 0.0000 0.0000 0.0000 -91482.8074 0.0000 -91482.8074 -91482.8074 0.0000 -1335.5198 -1342.5355 389376.0663 -1335.5198 -1342.5355 LINE MINIMIZER BRACKET: DX 2.69872e-05 5.01002e-06 DU -0.00812107 0.00433781 DUDX -58.4813 36.314 53.9078 PRESSURE: 3735 -1340.31 12.4882 -6.18067 12.4882 -1280.13 58.9825 -6.18067 58.9825 -1386.14 GPRESSURE: 3735 -1346.17 11.5903 -2.56369 14.2322 -1286.67 57.2014 -5.36499 59.1152 -1394.77 ENERGY: 3735 3217.5263 4105.0588 5657.8314 12.7187 -111146.7932 6670.8484 0.0000 0.0000 0.0000 -91482.8095 0.0000 -91482.8095 -91482.8095 0.0000 -1335.5284 -1342.5361 389376.0663 -1335.5284 -1342.5361 LINE MINIMIZER BRACKET: DX 2.42885e-05 2.69872e-06 DU -0.0101957 0.00207466 DUDX -58.4813 26.8381 36.314 PRESSURE: 3736 -1340.32 12.4783 -6.16657 12.4783 -1280.15 58.9875 -6.16657 58.9875 -1386.14 GPRESSURE: 3736 -1346.17 11.5787 -2.55123 14.2193 -1286.69 57.2069 -5.3526 59.1183 -1394.75 ENERGY: 3736 3217.5262 4105.0596 5657.8315 12.7189 -111146.7938 6670.8460 0.0000 0.0000 0.0000 -91482.8116 0.0000 -91482.8116 -91482.8116 0.0000 -1335.5364 -1342.5369 389376.0663 -1335.5364 -1342.5369 LINE MINIMIZER BRACKET: DX 2.18596e-05 2.42885e-06 DU -0.0123041 0.00210842 DUDX -58.4813 18.3098 26.8381 PRESSURE: 3737 -1340.32 12.4722 -6.15326 12.4722 -1280.16 58.9948 -6.15326 58.9948 -1386.13 GPRESSURE: 3737 -1346.17 11.5714 -2.53932 14.2106 -1286.7 57.2144 -5.34053 59.1238 -1394.73 ENERGY: 3737 3217.5260 4105.0603 5657.8316 12.7190 -111146.7890 6670.8438 0.0000 0.0000 0.0000 -91482.8082 0.0000 -91482.8082 -91482.8082 0.0000 -1335.5384 -1342.5324 389376.0663 -1335.5384 -1342.5324 LINE MINIMIZER BRACKET: DX 2.18596e-06 2.42885e-06 DU -0.00341659 0.00210842 DUDX 10.6266 18.3098 26.8381 PRESSURE: 3738 -1340.32 12.4783 -6.16657 12.4783 -1280.15 58.9875 -6.16657 58.9875 -1386.14 GPRESSURE: 3738 -1346.17 11.5787 -2.55123 14.2193 -1286.69 57.2069 -5.3526 59.1183 -1394.75 ENERGY: 3738 3217.5262 4105.0596 5657.8315 12.7189 -111146.7938 6670.8460 0.0000 0.0000 0.0000 -91482.8116 0.0000 -91482.8116 -91482.8116 0.0000 -1335.5364 -1342.5369 389376.0663 -1335.5364 -1342.5369 LINE MINIMIZER REDUCING GRADIENT FROM 3448.81 TO 3.44881 PRESSURE: 3739 -1343.14 12.4584 -5.44746 12.4584 -1286.43 58.3573 -5.44746 58.3573 -1389.36 GPRESSURE: 3739 -1345.82 11.676 -1.80121 14.0292 -1289.66 56.4979 -4.70318 58.3734 -1393.66 ENERGY: 3739 3218.2633 4104.9948 5657.8387 12.6849 -111148.9403 6671.2786 0.0000 0.0000 0.0000 -91483.8801 0.0000 -91483.8801 -91483.8801 0.0000 -1339.6442 -1343.0484 389376.0663 -1339.6442 -1343.0484 PRESSURE: 3740 -1346.13 12.4685 -4.79411 12.4685 -1292.88 57.7183 -4.79411 57.7183 -1392.81 GPRESSURE: 3740 -1345.45 11.7981 -1.13487 13.8635 -1292.61 55.773 -4.13911 57.6135 -1392.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3740 3219.2951 4105.0077 5657.8487 12.6558 -111151.0724 6671.7296 0.0000 0.0000 0.0000 -91484.5355 0.0000 -91484.5355 -91484.5355 0.0000 -1343.9378 -1343.5562 389376.0663 -1343.9378 -1343.5562 PRESSURE: 3741 -1352.73 12.4332 -3.27095 12.4332 -1306.41 56.471 -3.27095 56.471 -1400.32 GPRESSURE: 3741 -1344.76 11.9764 0.365788 13.4694 -1298.56 54.3448 -2.85036 56.1041 -1390.55 ENERGY: 3741 3222.2446 4105.2666 5657.8772 12.6125 -111155.3674 6672.6879 0.0000 0.0000 0.0000 -91484.6786 0.0000 -91484.6786 -91484.6786 0.0000 -1353.1558 -1344.6250 389376.0663 -1353.1558 -1344.6250 PRESSURE: 3742 -1368.71 12.3309 -0.0975372 12.3309 -1336.29 54.0755 -0.0975372 54.0755 -1417.95 GPRESSURE: 3742 -1343.88 12.2493 3.27221 12.5991 -1311 51.5471 -0.368122 53.1288 -1386.68 ENERGY: 3742 3231.7059 4106.7177 5657.9683 12.5851 -111164.2850 6674.8367 0.0000 0.0000 0.0000 -91480.4714 0.0000 -91480.4714 -91480.4714 0.0000 -1374.3162 -1347.1895 389376.0663 -1374.3162 -1347.1895 LINE MINIMIZER BRACKET: DX 0.000722921 0.00144584 DU -0.143134 4.20728 DUDX -1311.99 834.03 5164.35 PRESSURE: 3743 -1349.96 12.4461 -3.87636 12.4461 -1300.83 56.9633 -3.87636 56.9633 -1397.21 GPRESSURE: 3743 -1345.03 11.9064 -0.222014 13.6296 -1296.13 54.9123 -3.35178 56.7028 -1391.41 ENERGY: 3743 3220.9104 4105.1246 5657.8643 12.6276 -111153.6302 6672.2915 0.0000 0.0000 0.0000 -91484.8119 0.0000 -91484.8119 -91484.8119 0.0000 -1349.3331 -1344.1875 389376.0663 -1349.3331 -1344.1875 LINE MINIMIZER BRACKET: DX 0.000430807 0.000292114 DU -0.276374 0.13324 DUDX -1311.99 -34.5133 834.03 PRESSURE: 3744 -1350.23 12.4352 -3.81802 12.4352 -1301.38 56.9159 -3.81802 56.9159 -1397.51 GPRESSURE: 3744 -1345 11.9037 -0.164446 13.605 -1296.38 54.8574 -3.30364 56.6451 -1391.31 ENERGY: 3744 3221.0351 4105.1365 5657.8655 12.6259 -111153.8016 6672.3306 0.0000 0.0000 0.0000 -91484.8080 0.0000 -91484.8080 -91484.8080 0.0000 -1349.7072 -1344.2290 389376.0663 -1349.7072 -1344.2290 LINE MINIMIZER BRACKET: DX 0.000430807 2.92114e-05 DU -0.276374 0.00387308 DUDX -1311.99 -34.5133 52.1881 PRESSURE: 3745 -1349.99 12.4461 -3.871 12.4461 -1300.88 56.9574 -3.871 56.9574 -1397.24 GPRESSURE: 3745 -1345.03 11.9074 -0.216618 13.6282 -1296.16 54.9056 -3.34748 56.696 -1391.39 ENERGY: 3745 3220.9232 4105.1258 5657.8644 12.6274 -111153.6489 6672.2956 0.0000 0.0000 0.0000 -91484.8126 0.0000 -91484.8126 -91484.8126 0.0000 -1349.3727 -1344.1928 389376.0663 -1349.3727 -1344.1928 LINE MINIMIZER BRACKET: DX 3.01668e-06 2.61947e-05 DU -0.000701224 0.00457431 DUDX -34.5133 -25.5646 52.1881 PRESSURE: 3746 -1350.01 12.4448 -3.86483 12.4448 -1300.93 56.9538 -3.86483 56.9538 -1397.27 GPRESSURE: 3746 -1345.02 11.9069 -0.210594 13.6258 -1296.18 54.9012 -3.34224 56.6915 -1391.39 ENERGY: 3746 3220.9343 4105.1268 5657.8645 12.6273 -111153.6643 6672.2991 0.0000 0.0000 0.0000 -91484.8123 0.0000 -91484.8123 -91484.8123 0.0000 -1349.4061 -1344.1966 389376.0663 -1349.4061 -1344.1966 LINE MINIMIZER BRACKET: DX 3.01668e-06 2.61947e-06 DU -0.000701224 0.000308811 DUDX -34.5133 -25.5646 -17.7979 PRESSURE: 3747 -1349.99 12.4461 -3.871 12.4461 -1300.88 56.9574 -3.871 56.9574 -1397.24 GPRESSURE: 3747 -1345.03 11.9074 -0.216618 13.6282 -1296.16 54.9056 -3.34748 56.696 -1391.39 ENERGY: 3747 3220.9232 4105.1258 5657.8644 12.6274 -111153.6489 6672.2956 0.0000 0.0000 0.0000 -91484.8126 0.0000 -91484.8126 -91484.8126 0.0000 -1349.3727 -1344.1928 389376.0663 -1349.3727 -1344.1928 LINE MINIMIZER REDUCING GRADIENT FROM 3298.3 TO 3.2983 PRESSURE: 3748 -1356.47 10.8789 -4.03199 10.8789 -1301.08 58.8858 -4.03199 58.8858 -1403.82 GPRESSURE: 3748 -1346.09 10.6317 -0.768233 12.1429 -1292.59 56.0709 -3.20445 57.7743 -1394.53 ENERGY: 3748 3222.1747 4104.9831 5657.8039 12.5942 -111157.0251 6672.9891 0.0000 0.0000 0.0000 -91486.4801 0.0000 -91486.4801 -91486.4801 0.0000 -1353.7916 -1344.4025 389376.0663 -1353.7916 -1344.4025 PRESSURE: 3749 -1363.78 9.36021 -4.05708 9.36021 -1302.2 60.857 -4.05708 60.857 -1411.21 GPRESSURE: 3749 -1347.25 9.3876 -1.26217 10.6898 -1289.24 57.2538 -2.99584 58.8613 -1397.75 ENERGY: 3749 3224.6002 4105.1545 5657.7519 12.5673 -111160.4874 6673.7500 0.0000 0.0000 0.0000 -91486.6636 0.0000 -91486.6636 -91486.6636 0.0000 -1359.0613 -1344.7475 389376.0663 -1359.0613 -1344.7475 PRESSURE: 3750 -1380.82 6.41161 -3.96443 6.41161 -1306.46 64.8435 -3.96443 64.8435 -1428.5 GPRESSURE: 3750 -1349.81 6.94189 -2.31236 7.81619 -1282.42 59.5964 -2.64233 61.0069 -1404.55 TIMING: 3750 CPU: 612.473, 0.15753/step Wall: 612.473, 0.15753/step, 0.0109396 hours remaining, 2581.335938 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: 3750 3232.9905 4106.4397 5657.6733 12.5325 -111167.4455 6675.4816 0.0000 0.0000 0.0000 -91482.3278 0.0000 -91482.3278 -91482.3278 0.0000 -1371.9274 -1345.5938 389376.0663 -1371.9274 -1345.5938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750 LINE MINIMIZER BRACKET: DX 0.000730558 0.00146112 DU -0.183477 4.33573 DUDX -1213.53 879.036 5097.89 WRITING COORDINATES TO DCD FILE AT STEP 3750 WRITING COORDINATES TO RESTART FILE AT STEP 3750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3751 -1360.85 9.97529 -4.03728 9.97529 -1301.7 60.0895 -4.03728 60.0895 -1408.26 GPRESSURE: 3751 -1346.8 9.90079 -1.05311 11.2806 -1290.56 56.7962 -3.05827 58.4408 -1396.51 ENERGY: 3751 3223.5172 4105.0505 5657.7711 12.5770 -111159.1547 6673.4460 0.0000 0.0000 0.0000 -91486.7929 0.0000 -91486.7929 -91486.7929 0.0000 -1356.9347 -1344.6226 389376.0663 -1356.9347 -1344.6226 LINE MINIMIZER BRACKET: DX 0.000446451 0.000284108 DU -0.312792 0.129314 DUDX -1213.53 64.1744 879.036 PRESSURE: 3752 -1360.41 10.0548 -4.02205 10.0548 -1301.63 59.9676 -4.02205 59.9676 -1407.8 GPRESSURE: 3752 -1346.74 9.96332 -1.0081 11.3565 -1290.77 56.7226 -3.05744 58.3725 -1396.31 ENERGY: 3752 3223.3632 4105.0385 5657.7742 12.5786 -111158.9488 6673.3992 0.0000 0.0000 0.0000 -91486.7951 0.0000 -91486.7951 -91486.7951 0.0000 -1356.6147 -1344.6063 389376.0663 -1356.6147 -1344.6063 LINE MINIMIZER BRACKET: DX 0.000401806 4.46451e-05 DU -0.315008 0.00221639 DUDX -1213.53 -63.8722 64.1744 PRESSURE: 3753 -1360.54 10.0378 -4.03023 10.0378 -1301.65 60.0014 -4.03023 60.0014 -1407.92 GPRESSURE: 3753 -1346.76 9.9512 -1.02465 11.3404 -1290.71 56.7426 -3.06128 58.391 -1396.36 ENERGY: 3753 3223.4061 4105.0418 5657.7734 12.5782 -111159.0036 6673.4123 0.0000 0.0000 0.0000 -91486.7920 0.0000 -91486.7920 -91486.7920 0.0000 -1356.7013 -1344.6076 389376.0663 -1356.7013 -1344.6076 LINE MINIMIZER BRACKET: DX 0.000401806 1.25602e-05 DU -0.315008 0.00312133 DUDX -1213.53 -63.8722 -27.8519 PRESSURE: 3754 -1360.41 10.0548 -4.02205 10.0548 -1301.63 59.9676 -4.02205 59.9676 -1407.8 GPRESSURE: 3754 -1346.74 9.96332 -1.0081 11.3565 -1290.77 56.7226 -3.05744 58.3725 -1396.31 ENERGY: 3754 3223.3632 4105.0385 5657.7742 12.5786 -111158.9488 6673.3992 0.0000 0.0000 0.0000 -91486.7951 0.0000 -91486.7951 -91486.7951 0.0000 -1356.6147 -1344.6063 389376.0663 -1356.6147 -1344.6063 LINE MINIMIZER REDUCING GRADIENT FROM 3274.22 TO 3.27422 PRESSURE: 3755 -1352.31 10.3557 -3.63001 10.3557 -1296.36 58.301 -3.63001 58.301 -1399.35 GPRESSURE: 3755 -1343.51 9.91484 -0.611961 11.3311 -1290.67 55.3552 -2.09661 56.7851 -1395.21 ENERGY: 3755 3221.3321 4104.0056 5657.7123 12.5460 -111158.0534 6673.9257 0.0000 0.0000 0.0000 -91488.5318 0.0000 -91488.5318 -91488.5318 0.0000 -1349.3383 -1343.1317 389376.0663 -1349.3383 -1343.1317 PRESSURE: 3756 -1344.97 10.7373 -3.13776 10.7373 -1291.73 56.6233 -3.13776 56.6233 -1391.64 GPRESSURE: 3756 -1340.35 9.94727 -0.16366 11.3818 -1290.52 53.9502 -1.08454 55.1498 -1394.15 ENERGY: 3756 3220.3321 4103.2618 5657.6576 12.5199 -111157.1447 6674.5183 0.0000 0.0000 0.0000 -91488.8551 0.0000 -91488.8551 -91488.8551 0.0000 -1342.7835 -1341.6748 389376.0663 -1342.7835 -1341.6748 PRESSURE: 3757 -1332.74 11.4988 -1.99593 11.4988 -1284.92 53.5096 -1.99593 53.5096 -1378.55 GPRESSURE: 3757 -1334.41 9.98228 0.732633 11.4545 -1290.53 51.3098 0.928177 52.0544 -1392.2 ENERGY: 3757 3221.4292 4102.6422 5657.5698 12.4875 -111155.5244 6675.9098 0.0000 0.0000 0.0000 -91485.4859 0.0000 -91485.4859 -91485.4859 0.0000 -1332.0709 -1339.0471 389376.0663 -1332.0709 -1339.0471 LINE MINIMIZER BRACKET: DX 0.000724285 0.00144857 DU -0.3233 3.36917 DUDX -1396.64 484.42 4267.06 PRESSURE: 3758 -1346.84 10.6041 -3.28589 10.6041 -1292.85 57.0804 -3.28589 57.0804 -1393.59 GPRESSURE: 3758 -1341.2 9.90428 -0.295688 11.3347 -1290.54 54.3407 -1.36355 55.5997 -1394.44 ENERGY: 3758 3220.4930 4103.4275 5657.6711 12.5260 -111157.3909 6674.3576 0.0000 0.0000 0.0000 -91488.9156 0.0000 -91488.9156 -91488.9156 0.0000 -1344.4282 -1342.0600 389376.0663 -1344.4282 -1342.0600 LINE MINIMIZER BRACKET: DX 0.000535812 0.000188473 DU -0.383819 0.0605184 DUDX -1396.64 -5.51955 484.42 PRESSURE: 3759 -1346.65 10.6212 -3.26996 10.6212 -1292.74 57.0386 -3.26996 57.0386 -1393.39 GPRESSURE: 3759 -1341.12 9.91266 -0.281205 11.3436 -1290.54 54.3049 -1.33428 55.5591 -1394.41 ENERGY: 3759 3220.4738 4103.4100 5657.6697 12.5254 -111157.3663 6674.3735 0.0000 0.0000 0.0000 -91488.9139 0.0000 -91488.9139 -91488.9139 0.0000 -1344.2616 -1342.0214 389376.0663 -1344.2616 -1342.0214 LINE MINIMIZER BRACKET: DX 0.000535812 1.88473e-05 DU -0.383819 0.00175068 DUDX -1396.64 -5.51955 43.4431 PRESSURE: 3760 -1346.82 10.6062 -3.28386 10.6062 -1292.84 57.0769 -3.28386 57.0769 -1393.58 GPRESSURE: 3760 -1341.19 9.90546 -0.293644 11.3362 -1290.54 54.3377 -1.36024 55.5963 -1394.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3760 3220.4911 4103.4257 5657.6710 12.5260 -111157.3894 6674.3592 0.0000 0.0000 0.0000 -91488.9165 0.0000 -91488.9165 -91488.9165 0.0000 -1344.4125 -1342.0571 389376.0663 -1344.4125 -1342.0571 LINE MINIMIZER BRACKET: DX 1.88473e-06 1.69626e-05 DU -0.000856029 0.00260671 DUDX -5.51955 -0.62039 43.4431 LINE MINIMIZER REDUCING GRADIENT FROM 3485.86 TO 3.48586 PRESSURE: 3761 -1341.78 9.92674 -5.55896 9.92674 -1288 56.4477 -5.55896 56.4477 -1390.72 GPRESSURE: 3761 -1340.73 10.0494 -2.91483 10.7017 -1288.76 54.0253 -3.75565 54.9764 -1392.88 ENERGY: 3761 3219.1388 4103.2327 5657.6322 12.5377 -111158.1387 6675.0272 0.0000 0.0000 0.0000 -91490.5700 0.0000 -91490.5700 -91490.5700 0.0000 -1340.1682 -1340.7914 389376.0663 -1340.1682 -1340.7914 PRESSURE: 3762 -1337.69 9.25409 -7.83663 9.25409 -1284.1 55.7784 -7.83663 55.7784 -1388.66 GPRESSURE: 3762 -1340.49 10.1907 -5.59664 10.065 -1287.17 53.6541 -6.21476 54.2984 -1391.33 ENERGY: 3762 3218.8607 4103.3454 5657.6038 12.5638 -111158.9914 6675.7677 0.0000 0.0000 0.0000 -91490.8501 0.0000 -91490.8501 -91490.8501 0.0000 -1336.8156 -1339.6651 389376.0663 -1336.8156 -1339.6651 PRESSURE: 3763 -1331.89 7.83726 -12.1683 7.83726 -1278.73 54.5625 -12.1683 54.5625 -1387.18 GPRESSURE: 3763 -1340.18 10.3815 -10.9338 8.70309 -1284.14 52.9973 -11.1142 53.0041 -1388.56 ENERGY: 3763 3221.5395 4104.4891 5657.5775 12.6596 -111160.8237 6677.4752 0.0000 0.0000 0.0000 -91487.0829 0.0000 -91487.0829 -91487.0829 0.0000 -1332.6015 -1337.6260 389376.0663 -1332.6015 -1337.6260 LINE MINIMIZER BRACKET: DX 0.000685058 0.00137012 DU -0.280066 3.76725 DUDX -1391.76 710.077 4948.04 PRESSURE: 3764 -1338.89 9.48349 -7.10345 9.48349 -1285.25 55.9769 -7.10345 55.9769 -1389.21 GPRESSURE: 3764 -1340.55 10.1613 -4.72992 10.2839 -1287.67 53.7594 -5.41702 54.5013 -1391.81 ENERGY: 3764 3218.8324 4103.2765 5657.6117 12.5540 -111158.7120 6675.5247 0.0000 0.0000 0.0000 -91490.9126 0.0000 -91490.9126 -91490.9126 0.0000 -1337.7852 -1340.0107 389376.0663 -1337.7852 -1340.0107 LINE MINIMIZER BRACKET: DX 0.000467681 0.000217376 DU -0.342593 0.0625274 DUDX -1391.76 42.0983 710.077 PRESSURE: 3765 -1339.17 9.53434 -6.95572 9.53434 -1285.51 56.0096 -6.95572 56.0096 -1389.34 GPRESSURE: 3765 -1340.58 10.1566 -4.55341 10.3323 -1287.78 53.7709 -5.25625 54.5355 -1391.91 ENERGY: 3765 3218.8405 4103.2657 5657.6135 12.5520 -111158.6529 6675.4734 0.0000 0.0000 0.0000 -91490.9077 0.0000 -91490.9077 -91490.9077 0.0000 -1338.0052 -1340.0863 389376.0663 -1338.0052 -1340.0863 LINE MINIMIZER BRACKET: DX 4.67681e-05 0.000217376 DU -0.0049475 0.0625274 DUDX -101.546 42.0983 710.077 PRESSURE: 3766 -1338.93 9.48844 -7.08434 9.48844 -1285.29 55.9801 -7.08434 55.9801 -1389.23 GPRESSURE: 3766 -1340.56 10.1585 -4.70689 10.2881 -1287.68 53.7599 -5.39624 54.5045 -1391.82 ENERGY: 3766 3218.8333 4103.2749 5657.6119 12.5537 -111158.7042 6675.5174 0.0000 0.0000 0.0000 -91490.9131 0.0000 -91490.9131 -91490.9131 0.0000 -1337.8169 -1340.0221 389376.0663 -1337.8169 -1340.0221 LINE MINIMIZER BRACKET: DX 4.01115e-05 6.65667e-06 DU -0.00536405 0.000416543 DUDX -101.546 21.6399 42.0983 PRESSURE: 3767 -1338.96 9.49302 -7.07277 9.49302 -1285.31 55.9814 -7.07277 55.9814 -1389.25 GPRESSURE: 3767 -1340.57 10.1582 -4.69247 10.293 -1287.69 53.7595 -5.38316 54.506 -1391.84 ENERGY: 3767 3218.8338 4103.2739 5657.6121 12.5535 -111158.7046 6675.5130 0.0000 0.0000 0.0000 -91490.9182 0.0000 -91490.9182 -91490.9182 0.0000 -1337.8411 -1340.0337 389376.0663 -1337.8411 -1340.0337 LINE MINIMIZER BRACKET: DX 3.61003e-05 4.01115e-06 DU -0.0105271 0.00516308 DUDX -101.546 9.30827 21.6399 PRESSURE: 3768 -1338.99 9.49666 -7.05865 9.49666 -1285.33 55.9843 -7.05865 55.9843 -1389.26 GPRESSURE: 3768 -1340.57 10.1577 -4.6758 10.2966 -1287.71 53.7608 -5.3679 54.5088 -1391.85 ENERGY: 3768 3218.8344 4103.2731 5657.6122 12.5534 -111158.7013 6675.5090 0.0000 0.0000 0.0000 -91490.9192 0.0000 -91490.9192 -91490.9192 0.0000 -1337.8592 -1340.0407 389376.0663 -1337.8592 -1340.0407 LINE MINIMIZER BRACKET: DX 3.24903e-05 3.61003e-06 DU -0.0114978 0.000970656 DUDX -101.546 -1.76933 9.30827 LINE MINIMIZER REDUCING GRADIENT FROM 3311.18 TO 3.31118 PRESSURE: 3769 -1337.55 8.51106 -4.64194 8.51106 -1286.93 55.8225 -4.64194 55.8225 -1391.52 GPRESSURE: 3769 -1336.63 9.93744 -3.654 9.60767 -1287.56 52.8757 -3.81825 54.1409 -1389.7 ENERGY: 3769 3220.3818 4103.9868 5657.5569 12.6022 -111163.4272 6676.3683 0.0000 0.0000 0.0000 -91492.5313 0.0000 -91492.5313 -91492.5313 0.0000 -1338.6669 -1337.9603 389376.0663 -1338.6669 -1337.9603 PRESSURE: 3770 -1336.69 7.56114 -2.09978 7.56114 -1289.35 55.7059 -2.09978 55.7059 -1394.62 GPRESSURE: 3770 -1332.55 9.73955 -2.55963 8.93901 -1287.51 52.0246 -2.19855 53.8009 -1387.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3770 3223.1230 4105.0217 5657.5104 12.6608 -111168.1277 6677.2970 0.0000 0.0000 0.0000 -91492.5149 0.0000 -91492.5149 -91492.5149 0.0000 -1340.2193 -1335.9059 389376.0663 -1340.2193 -1335.9059 LINE MINIMIZER BRACKET: DX 0.000694475 0.000694475 DU -1.61216 0.0164726 DUDX -3311.18 -1058.42 1201.24 PRESSURE: 3771 -1337.01 8.05147 -3.41649 8.05147 -1288.01 55.7597 -3.41649 55.7597 -1392.87 GPRESSURE: 3771 -1334.6 9.84696 -3.13137 9.28828 -1287.52 52.4554 -3.03871 53.9714 -1388.63 ENERGY: 3771 3221.5730 4104.4528 5657.5330 12.6297 -111165.6925 6676.8136 0.0000 0.0000 0.0000 -91492.6905 0.0000 -91492.6905 -91492.6905 0.0000 -1339.2968 -1336.9150 389376.0663 -1339.2968 -1336.9150 LINE MINIMIZER BRACKET: DX 0.000339627 0.000354849 DU -0.159107 0.17558 DUDX -1058.42 45.5912 1201.24 PRESSURE: 3772 -1337.05 8.10027 -3.54096 8.10027 -1287.91 55.7665 -3.54096 55.7665 -1392.7 GPRESSURE: 3772 -1334.8 9.85975 -3.18454 9.32296 -1287.53 52.4972 -3.11757 53.9884 -1388.71 ENERGY: 3772 3221.4411 4104.4027 5657.5353 12.6268 -111165.4602 6676.7683 0.0000 0.0000 0.0000 -91492.6860 0.0000 -91492.6860 -91492.6860 0.0000 -1339.2197 -1337.0129 389376.0663 -1339.2197 -1337.0129 LINE MINIMIZER BRACKET: DX 3.39627e-05 0.000354849 DU -0.004482 0.17558 DUDX -64.9136 45.5912 1201.24 PRESSURE: 3773 -1337.02 8.06 -3.43373 8.06 -1288 55.758 -3.43373 55.758 -1392.86 GPRESSURE: 3773 -1334.64 9.85069 -3.13957 9.29517 -1287.52 52.4584 -3.05021 53.971 -1388.64 ENERGY: 3773 3221.5559 4104.4463 5657.5333 12.6293 -111165.6701 6676.8078 0.0000 0.0000 0.0000 -91492.6975 0.0000 -91492.6975 -91492.6975 0.0000 -1339.2941 -1336.9349 389376.0663 -1339.2941 -1336.9349 LINE MINIMIZER BRACKET: DX 2.96024e-05 4.36022e-06 DU -0.0115508 0.00706878 DUDX -64.9136 31.3803 45.5912 PRESSURE: 3774 -1337.03 8.06343 -3.44421 8.06343 -1287.99 55.761 -3.44421 55.761 -1392.84 GPRESSURE: 3774 -1334.65 9.85086 -3.14382 9.2975 -1287.52 52.4643 -3.05669 53.9751 -1388.65 ENERGY: 3774 3221.5444 4104.4419 5657.5335 12.6290 -111165.6486 6676.8038 0.0000 0.0000 0.0000 -91492.6959 0.0000 -91492.6959 -91492.6959 0.0000 -1339.2861 -1336.9422 389376.0663 -1339.2861 -1336.9422 LINE MINIMIZER BRACKET: DX 2.96024e-06 4.36022e-06 DU -0.00157479 0.00706878 DUDX 21.7526 31.3803 45.5912 PRESSURE: 3775 -1337.02 8.06 -3.43373 8.06 -1288 55.758 -3.43373 55.758 -1392.86 GPRESSURE: 3775 -1334.64 9.85069 -3.13957 9.29517 -1287.52 52.4584 -3.05021 53.971 -1388.64 ENERGY: 3775 3221.5559 4104.4463 5657.5333 12.6293 -111165.6701 6676.8078 0.0000 0.0000 0.0000 -91492.6975 0.0000 -91492.6975 -91492.6975 0.0000 -1339.2941 -1336.9349 389376.0663 -1339.2941 -1336.9349 LINE MINIMIZER REDUCING GRADIENT FROM 3154.61 TO 3.15461 PRESSURE: 3776 -1337.21 7.87631 -4.54994 7.87631 -1288.25 56.1955 -4.54994 56.1955 -1392.61 GPRESSURE: 3776 -1334.25 10.2926 -4.88467 9.65823 -1286.81 53.3852 -4.66373 54.9316 -1388.56 ENERGY: 3776 3221.8399 4104.7160 5657.4844 12.6421 -111167.3485 6677.0191 0.0000 0.0000 0.0000 -91493.6469 0.0000 -91493.6469 -91493.6469 0.0000 -1339.3568 -1336.5401 389376.0663 -1339.3568 -1336.5401 PRESSURE: 3777 -1337.65 7.67921 -5.6429 7.67921 -1288.67 56.6198 -5.6429 56.6198 -1392.44 GPRESSURE: 3777 -1333.95 10.7171 -6.62135 10.0055 -1286.1 54.2981 -6.26868 55.8765 -1388.38 ENERGY: 3777 3222.4142 4105.0529 5657.4372 12.6558 -111169.0113 6677.2461 0.0000 0.0000 0.0000 -91494.2051 0.0000 -91494.2051 -91494.2051 0.0000 -1339.5874 -1336.1440 389376.0663 -1339.5874 -1336.1440 PRESSURE: 3778 -1339.04 7.28591 -7.83827 7.28591 -1290.06 57.4603 -7.83827 57.4603 -1392.61 GPRESSURE: 3778 -1333.36 11.5575 -10.1371 10.6861 -1284.72 56.102 -9.52055 57.7529 -1388.01 ENERGY: 3778 3224.4343 4105.9282 5657.3479 12.6858 -111172.3110 6677.7478 0.0000 0.0000 0.0000 -91494.1671 0.0000 -91494.1671 -91494.1671 0.0000 -1340.5721 -1335.3641 389376.0663 -1340.5721 -1335.3641 LINE MINIMIZER BRACKET: DX 0.0003484 0.000696801 DU -0.558221 0.0380677 DUDX -2098.37 -1040.81 1078.85 PRESSURE: 3779 -1338.21 7.50581 -6.68755 7.50581 -1289.3 57.0045 -6.68755 57.0045 -1392.47 GPRESSURE: 3779 -1333.65 11.1332 -8.29054 10.3451 -1285.49 55.1402 -7.80946 56.7566 -1388.24 ENERGY: 3779 3223.2290 4105.4352 5657.3939 12.6696 -111170.6082 6677.4764 0.0000 0.0000 0.0000 -91494.4042 0.0000 -91494.4042 -91494.4042 0.0000 -1339.9930 -1335.7965 389376.0663 -1339.9930 -1335.7965 LINE MINIMIZER BRACKET: DX 0.000331025 0.000365776 DU -0.199025 0.237093 DUDX -1040.81 -34.7396 1078.85 PRESSURE: 3780 -1338.3 7.48638 -6.80377 7.48638 -1289.39 57.0495 -6.80377 57.0495 -1392.48 GPRESSURE: 3780 -1333.64 11.1786 -8.4766 10.3822 -1285.44 55.2356 -7.98134 56.8562 -1388.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3780 3223.3351 4105.4812 5657.3892 12.6712 -111170.7931 6677.5027 0.0000 0.0000 0.0000 -91494.4137 0.0000 -91494.4137 -91494.4137 0.0000 -1340.0563 -1335.7672 389376.0663 -1340.0563 -1335.7672 LINE MINIMIZER BRACKET: DX 3.65776e-05 0.000329198 DU -0.00957223 0.246665 DUDX -34.7396 76.5432 1078.85 PRESSURE: 3781 -1338.29 7.48765 -6.79281 7.48765 -1289.38 57.046 -6.79281 57.046 -1392.47 GPRESSURE: 3781 -1333.64 11.1728 -8.45771 10.3771 -1285.45 55.2266 -7.96411 56.8466 -1388.22 ENERGY: 3781 3223.3229 4105.4759 5657.3897 12.6710 -111170.7720 6677.4997 0.0000 0.0000 0.0000 -91494.4127 0.0000 -91494.4127 -91494.4127 0.0000 -1340.0488 -1335.7705 389376.0663 -1340.0488 -1335.7705 LINE MINIMIZER BRACKET: DX 4.13873e-06 0.000329198 DU -0.00104736 0.246665 DUDX 63.9542 76.5432 1078.85 PRESSURE: 3782 -1338.3 7.48638 -6.80377 7.48638 -1289.39 57.0495 -6.80377 57.0495 -1392.48 GPRESSURE: 3782 -1333.64 11.1786 -8.47659 10.3822 -1285.44 55.2356 -7.98134 56.8562 -1388.22 ENERGY: 3782 3223.3351 4105.4812 5657.3892 12.6712 -111170.7931 6677.5027 0.0000 0.0000 0.0000 -91494.4137 0.0000 -91494.4137 -91494.4137 0.0000 -1340.0563 -1335.7672 389376.0663 -1340.0563 -1335.7672 LINE MINIMIZER REDUCING GRADIENT FROM 3086 TO 3.086 PRESSURE: 3783 -1336.46 7.32696 -6.47343 7.32696 -1286.78 55.6565 -6.47343 55.6565 -1389.62 GPRESSURE: 3783 -1334.58 11.171 -8.18912 10.109 -1284.5 54.7415 -7.58829 55.9672 -1387.69 ENERGY: 3783 3222.2959 4105.4288 5657.3645 12.6727 -111170.9134 6677.8788 0.0000 0.0000 0.0000 -91495.2726 0.0000 -91495.2726 -91495.2726 0.0000 -1337.6176 -1335.5919 389376.0663 -1337.6176 -1335.5919 PRESSURE: 3784 -1334.9 7.22826 -6.10999 7.22826 -1284.52 54.2808 -6.10999 54.2808 -1387.05 GPRESSURE: 3784 -1335.64 11.2241 -7.88213 9.89514 -1283.77 54.2578 -7.16953 55.0908 -1387.28 ENERGY: 3784 3221.4702 4105.4312 5657.3414 12.6756 -111171.1745 6678.2694 0.0000 0.0000 0.0000 -91495.9868 0.0000 -91495.9868 -91495.9868 0.0000 -1335.4889 -1335.5637 389376.0663 -1335.4889 -1335.5637 PRESSURE: 3785 -1332.28 7.0024 -5.36141 7.0024 -1280.38 51.4791 -5.36141 51.4791 -1382.49 GPRESSURE: 3785 -1337.8 11.2902 -7.26357 9.43058 -1282.15 53.2345 -6.33438 53.2866 -1386.56 ENERGY: 3785 3220.4588 4105.5997 5657.2998 12.6851 -111171.6687 6679.0957 0.0000 0.0000 0.0000 -91496.5296 0.0000 -91496.5296 -91496.5296 0.0000 -1331.7137 -1335.5027 389376.0663 -1331.7137 -1335.5027 PRESSURE: 3786 -1329.05 6.51395 -3.81614 6.51395 -1274.41 46.0049 -3.81614 46.0049 -1375.3 GPRESSURE: 3786 -1342.17 11.3694 -6.07525 8.43958 -1279.27 51.3187 -4.72103 49.7876 -1385.06 ENERGY: 3786 3221.0003 4106.5922 5657.2350 12.7198 -111172.7052 6680.9354 0.0000 0.0000 0.0000 -91494.2226 0.0000 -91494.2226 -91494.2226 0.0000 -1326.2496 -1335.5020 389376.0663 -1326.2496 -1335.5020 LINE MINIMIZER BRACKET: DX 0.000689078 0.00137816 DU -0.542855 2.30709 DUDX -1469.16 151.993 3414.32 PRESSURE: 3787 -1332.51 7.02117 -5.44238 7.02117 -1280.75 51.7634 -5.44238 51.7634 -1382.9 GPRESSURE: 3787 -1337.58 11.2801 -7.3293 9.47152 -1282.3 53.3419 -6.42252 53.4723 -1386.62 ENERGY: 3787 3220.5215 4105.5730 5657.3037 12.6839 -111171.6122 6679.0103 0.0000 0.0000 0.0000 -91496.5198 0.0000 -91496.5198 -91496.5198 0.0000 -1332.0536 -1335.5003 389376.0663 -1332.0536 -1335.5003 LINE MINIMIZER BRACKET: DX 6.89078e-05 0.00137816 DU -0.00980537 2.30709 DUDX -10.3445 151.993 3414.32 PRESSURE: 3788 -1332.33 6.99972 -5.37632 6.99972 -1280.48 51.5583 -5.37632 51.5583 -1382.58 GPRESSURE: 3788 -1337.74 11.2801 -7.27457 9.4339 -1282.2 53.2682 -6.35114 53.3409 -1386.56 ENERGY: 3788 3220.4742 4105.5926 5657.3008 12.6848 -111171.6518 6679.0736 0.0000 0.0000 0.0000 -91496.5259 0.0000 -91496.5259 -91496.5259 0.0000 -1331.7986 -1335.4998 389376.0663 -1331.7986 -1335.4998 LINE MINIMIZER BRACKET: DX 1.77945e-05 0.00137816 DU -0.00370314 2.30709 DUDX 110.053 151.993 3414.32 PRESSURE: 3789 -1332.28 7.0024 -5.36141 7.0024 -1280.38 51.4791 -5.36141 51.4791 -1382.49 GPRESSURE: 3789 -1337.8 11.2902 -7.26358 9.43058 -1282.15 53.2345 -6.33438 53.2866 -1386.56 ENERGY: 3789 3220.4588 4105.5997 5657.2998 12.6851 -111171.6687 6679.0957 0.0000 0.0000 0.0000 -91496.5296 0.0000 -91496.5296 -91496.5296 0.0000 -1331.7137 -1335.5027 389376.0663 -1331.7137 -1335.5027 LINE MINIMIZER REDUCING GRADIENT FROM 3960.99 TO 3.96099 PRESSURE: 3790 -1327.69 8.04141 -5.21261 8.04141 -1279.85 53.6693 -5.21261 53.6693 -1382.85 GPRESSURE: 3790 -1334.94 11.4958 -6.6539 9.84852 -1283.46 55.1819 -5.90973 54.6342 -1388 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3790 3219.0261 4105.4539 5657.2771 12.6725 -111172.4869 6679.8478 0.0000 0.0000 0.0000 -91498.2094 0.0000 -91498.2094 -91498.2094 0.0000 -1330.1327 -1335.4631 389376.0663 -1330.1327 -1335.4631 PRESSURE: 3791 -1324.04 9.11661 -5.03886 9.11661 -1280.35 55.8594 -5.03886 55.8594 -1384.13 GPRESSURE: 3791 -1332.19 11.7189 -6.04247 10.2833 -1284.95 57.1224 -5.49268 55.9783 -1389.51 ENERGY: 3791 3218.7270 4105.5734 5657.2635 12.6682 -111173.3788 6680.6789 0.0000 0.0000 0.0000 -91498.4679 0.0000 -91498.4679 -91498.4679 0.0000 -1329.5093 -1335.5499 389376.0663 -1329.5093 -1335.5499 PRESSURE: 3792 -1319.25 11.5071 -4.66271 11.5071 -1283.92 60.3838 -4.66271 60.3838 -1389.24 GPRESSURE: 3792 -1326.74 12.3507 -4.87513 11.3252 -1288 61.1351 -4.72612 58.7969 -1392.54 ENERGY: 3792 3221.5423 4106.6081 5657.2633 12.6848 -111175.0539 6682.5911 0.0000 0.0000 0.0000 -91494.3643 0.0000 -91494.3643 -91494.3643 0.0000 -1330.8035 -1335.7631 389376.0663 -1330.8035 -1335.7631 LINE MINIMIZER BRACKET: DX 0.00059501 0.00119002 DU -0.258499 4.1036 DUDX -1505.55 961.371 5941.27 PRESSURE: 3793 -1325.2 8.74172 -5.10265 8.74172 -1280.13 55.1267 -5.10265 55.1267 -1383.58 GPRESSURE: 3793 -1333.13 11.642 -6.25205 10.1316 -1284.48 56.4754 -5.63441 55.5395 -1388.98 ENERGY: 3793 3218.7019 4105.5023 5657.2672 12.6687 -111173.0855 6680.3836 0.0000 0.0000 0.0000 -91498.5619 0.0000 -91498.5619 -91498.5619 0.0000 -1329.6380 -1335.5282 389376.0663 -1329.6380 -1335.5282 LINE MINIMIZER BRACKET: DX 0.000390103 0.000204907 DU -0.352436 0.0939368 DUDX -1505.55 110.414 961.371 PRESSURE: 3794 -1325.45 8.64641 -5.11276 8.64641 -1280.09 54.9796 -5.11276 54.9796 -1383.49 GPRESSURE: 3794 -1333.33 11.6026 -6.29116 10.0788 -1284.38 56.3453 -5.66144 55.4487 -1388.87 ENERGY: 3794 3218.7124 4105.4923 5657.2680 12.6689 -111173.0329 6680.3284 0.0000 0.0000 0.0000 -91498.5629 0.0000 -91498.5629 -91498.5629 0.0000 -1329.6775 -1335.5278 389376.0663 -1329.6775 -1335.5278 LINE MINIMIZER BRACKET: DX 0.000351092 3.90103e-05 DU -0.353437 0.00100091 DUDX -1505.55 -51.4291 110.414 PRESSURE: 3795 -1325.37 8.67802 -5.11618 8.67802 -1280.11 55.0257 -5.11618 55.0257 -1383.52 GPRESSURE: 3795 -1333.27 11.6152 -6.28441 10.0961 -1284.42 56.3861 -5.65897 55.4758 -1388.9 ENERGY: 3795 3218.7083 4105.4955 5657.2677 12.6689 -111173.0520 6680.3468 0.0000 0.0000 0.0000 -91498.5648 0.0000 -91498.5648 -91498.5648 0.0000 -1329.6655 -1335.5295 389376.0663 -1329.6655 -1335.5295 LINE MINIMIZER BRACKET: DX 1.3013e-05 2.59972e-05 DU -0.00194988 0.00295079 DUDX -51.4291 2.58181 110.414 LINE MINIMIZER REDUCING GRADIENT FROM 3361.85 TO 3.36185 PRESSURE: 3796 -1333.45 10.175 -7.27927 10.175 -1285.06 56.4008 -7.27927 56.4008 -1389.33 GPRESSURE: 3796 -1335.81 12.4503 -7.90974 11.328 -1284.33 57.3463 -7.94634 56.1916 -1390.59 ENERGY: 3796 3220.2126 4105.8882 5657.2118 12.6555 -111177.2625 6681.2366 0.0000 0.0000 0.0000 -91500.0579 0.0000 -91500.0579 -91500.0579 0.0000 -1335.9487 -1336.9090 389376.0663 -1335.9487 -1336.9090 PRESSURE: 3797 -1342.31 11.6388 -9.45577 11.6388 -1290.68 57.8068 -9.45577 57.8068 -1395.93 GPRESSURE: 3797 -1338.43 13.2362 -9.56967 12.503 -1284.19 58.3321 -10.2736 56.9349 -1392.39 ENERGY: 3797 3222.8135 4106.5622 5657.1644 12.6467 -111181.4639 6682.1870 0.0000 0.0000 0.0000 -91500.0901 0.0000 -91500.0901 -91500.0901 0.0000 -1342.9730 -1338.3375 389376.0663 -1342.9730 -1338.3375 PRESSURE: 3798 -1362.39 14.6787 -13.6553 14.6787 -1304.33 60.6093 -13.6553 60.6093 -1411.37 GPRESSURE: 3798 -1343.94 14.87 -12.803 14.9031 -1284.25 60.2839 -14.8533 58.4047 -1396.2 ENERGY: 3798 3231.3122 4108.7553 5657.0950 12.6425 -111189.9628 6684.2796 0.0000 0.0000 0.0000 -91495.8783 0.0000 -91495.8783 -91495.8783 0.0000 -1359.3626 -1341.4620 389376.0663 -1359.3626 -1341.4620 LINE MINIMIZER BRACKET: DX 0.000657374 0.00131475 DU -0.0322693 4.21186 DUDX -1188.74 991.057 5378.01 PRESSURE: 3799 -1337.97 10.9493 -8.44299 10.9493 -1287.9 57.1152 -8.44299 57.1152 -1392.69 GPRESSURE: 3799 -1337.15 12.8714 -8.79855 11.9535 -1284.24 57.841 -9.18478 56.5601 -1391.53 ENERGY: 3799 3221.4376 4106.2060 5657.1859 12.6504 -111179.4512 6681.7265 0.0000 0.0000 0.0000 -91500.2448 0.0000 -91500.2448 -91500.2448 0.0000 -1339.5220 -1337.6384 389376.0663 -1339.5220 -1337.6384 LINE MINIMIZER BRACKET: DX 0.000344199 0.000313175 DU -0.18699 0.154721 DUDX -1188.74 -48.4193 991.057 PRESSURE: 3800 -1338.41 11.014 -8.52723 11.014 -1288.17 57.1944 -8.52723 57.1944 -1393.01 GPRESSURE: 3800 -1337.29 12.9044 -8.8581 12.0042 -1284.23 57.9001 -9.27765 56.6088 -1391.61 TIMING: 3800 CPU: 620.605, 0.162637/step Wall: 620.605, 0.162637/step, 0.00903539 hours remaining, 2581.628906 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: 3800 3221.5639 4106.2387 5657.1837 12.6499 -111179.6546 6681.7719 0.0000 0.0000 0.0000 -91500.2464 0.0000 -91500.2464 -91500.2464 0.0000 -1339.8615 -1337.7101 389376.0663 -1339.8615 -1337.7101 LINE MINIMIZER BRACKET: DX 3.13175e-05 0.000281858 DU -0.00155445 0.156275 DUDX -48.4193 55.4863 991.057 PRESSURE: 3801 -1338.29 10.9933 -8.50447 10.9933 -1288.09 57.1711 -8.50447 57.1711 -1392.93 GPRESSURE: 3801 -1337.25 12.8922 -8.84217 11.987 -1284.23 57.8823 -9.25278 56.5936 -1391.59 ENERGY: 3801 3221.5303 4106.2300 5657.1842 12.6501 -111179.6014 6681.7599 0.0000 0.0000 0.0000 -91500.2468 0.0000 -91500.2468 -91500.2468 0.0000 -1339.7723 -1337.6916 389376.0663 -1339.7723 -1337.6916 LINE MINIMIZER BRACKET: DX 2.30523e-05 8.26516e-06 DU -0.00199364 0.000439186 DUDX -48.4193 28.0663 55.4863 PRESSURE: 3802 -1338.25 10.991 -8.5039 10.991 -1288.07 57.1622 -8.5039 57.1622 -1392.9 GPRESSURE: 3802 -1337.24 12.8925 -8.8438 11.9859 -1284.22 57.8752 -9.25161 56.5875 -1391.59 ENERGY: 3802 3221.5189 4106.2271 5657.1844 12.6501 -111179.5821 6681.7558 0.0000 0.0000 0.0000 -91500.2458 0.0000 -91500.2458 -91500.2458 0.0000 -1339.7407 -1337.6842 389376.0663 -1339.7407 -1337.6842 LINE MINIMIZER BRACKET: DX 2.82408e-06 8.26516e-06 DU -0.00107694 0.000439186 DUDX 18.6722 28.0663 55.4863 PRESSURE: 3803 -1338.29 10.9933 -8.50447 10.9933 -1288.09 57.1711 -8.50447 57.1711 -1392.93 GPRESSURE: 3803 -1337.25 12.8922 -8.84217 11.987 -1284.23 57.8823 -9.25278 56.5936 -1391.59 ENERGY: 3803 3221.5303 4106.2300 5657.1842 12.6501 -111179.6014 6681.7599 0.0000 0.0000 0.0000 -91500.2468 0.0000 -91500.2468 -91500.2468 0.0000 -1339.7723 -1337.6916 389376.0663 -1339.7723 -1337.6916 LINE MINIMIZER REDUCING GRADIENT FROM 2627.42 TO 2.62742 PRESSURE: 3804 -1337.16 10.7548 -8.21396 10.7548 -1292.06 57.0806 -8.21396 57.0806 -1394.77 GPRESSURE: 3804 -1333.4 11.8966 -8.24663 10.8863 -1285.1 58.8535 -8.59719 57.052 -1391.84 ENERGY: 3804 3222.3790 4105.7154 5657.1549 12.6257 -111181.8575 6682.3857 0.0000 0.0000 0.0000 -91501.5970 0.0000 -91501.5970 -91501.5970 0.0000 -1341.3301 -1336.7813 389376.0663 -1341.3301 -1336.7813 PRESSURE: 3805 -1336.55 10.5371 -7.93756 10.5371 -1296.58 56.9044 -7.93756 56.9044 -1397.21 GPRESSURE: 3805 -1329.53 10.9077 -7.67242 9.786 -1285.98 59.745 -7.97458 57.4319 -1392.18 ENERGY: 3805 3224.0429 4105.4525 5657.1319 12.6060 -111184.0909 6683.0565 0.0000 0.0000 0.0000 -91501.8011 0.0000 -91501.8011 -91501.8011 0.0000 -1343.4471 -1335.8957 389376.0663 -1343.4471 -1335.8957 PRESSURE: 3806 -1337.37 10.0555 -7.33315 10.0555 -1307.49 56.5501 -7.33315 56.5501 -1403.64 GPRESSURE: 3806 -1322.19 8.81751 -6.51333 7.48286 -1288.01 61.542 -6.69477 58.2113 -1392.83 ENERGY: 3806 3229.8188 4105.6817 5657.1049 12.5807 -111188.6332 6684.5392 0.0000 0.0000 0.0000 -91498.9079 0.0000 -91498.9079 -91498.9079 0.0000 -1349.4990 -1334.3424 389376.0663 -1349.4990 -1334.3424 LINE MINIMIZER BRACKET: DX 0.000725589 0.00145118 DU -0.204111 2.89324 DUDX -1097.51 434.999 3510.52 PRESSURE: 3807 -1336.71 10.5901 -8.01767 10.5901 -1295.14 56.9702 -8.01767 56.9702 -1396.39 GPRESSURE: 3807 -1330.74 11.1952 -7.84313 10.1083 -1285.7 59.4857 -8.1593 57.3279 -1392.05 ENERGY: 3807 3223.4515 4105.5057 5657.1382 12.6115 -111183.4175 6682.8479 0.0000 0.0000 0.0000 -91501.8628 0.0000 -91501.8628 -91501.8628 0.0000 -1342.7476 -1336.1653 389376.0663 -1342.7476 -1336.1653 LINE MINIMIZER BRACKET: DX 0.000505269 0.000220319 DU -0.265784 0.0616731 DUDX -1097.51 -30.6103 434.999 PRESSURE: 3808 -1336.7 10.5814 -8.00628 10.5814 -1295.29 56.9611 -8.00628 56.9611 -1396.47 GPRESSURE: 3808 -1330.62 11.1629 -7.82258 10.0727 -1285.74 59.5088 -8.13718 57.3355 -1392.06 ENERGY: 3808 3223.5072 4105.4993 5657.1375 12.6109 -111183.4864 6682.8686 0.0000 0.0000 0.0000 -91501.8628 0.0000 -91501.8628 -91501.8628 0.0000 -1342.8167 -1336.1398 389376.0663 -1342.8167 -1336.1398 LINE MINIMIZER BRACKET: DX 0.000505269 2.20319e-05 DU -0.265784 3.38975e-06 DUDX -1097.51 -30.6103 15.937 LINE MINIMIZER REDUCING GRADIENT FROM 2871.78 TO 2.87178 PRESSURE: 3809 -1336.6 11.0804 -8.14067 11.0804 -1291.25 56.3812 -8.14067 56.3812 -1392.88 GPRESSURE: 3809 -1332.97 11.7765 -8.01742 10.7823 -1284.42 58.9287 -7.70933 56.92 -1389.86 ENERGY: 3809 3222.0982 4105.0334 5657.1072 12.5975 -111183.3613 6683.2955 0.0000 0.0000 0.0000 -91503.2296 0.0000 -91503.2296 -91503.2296 0.0000 -1340.2446 -1335.7473 389376.0663 -1340.2446 -1335.7473 PRESSURE: 3810 -1337.19 11.4891 -8.30356 11.4891 -1287.85 55.7813 -8.30356 55.7813 -1389.92 GPRESSURE: 3810 -1335.41 12.2929 -8.2421 11.3968 -1283.16 58.331 -7.31338 56.4938 -1387.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3810 3221.5351 4104.8367 5657.0844 12.5902 -111183.2636 6683.7691 0.0000 0.0000 0.0000 -91503.4482 0.0000 -91503.4482 -91503.4482 0.0000 -1338.3210 -1335.4323 389376.0663 -1338.3210 -1335.4323 PRESSURE: 3811 -1340.62 12.4247 -8.61023 12.4247 -1283.05 54.6475 -8.61023 54.6475 -1385.58 GPRESSURE: 3811 -1340.79 13.43 -8.65908 12.7228 -1280.89 57.2177 -6.49379 55.731 -1383.43 ENERGY: 3811 3222.9507 4105.2505 5657.0621 12.5943 -111183.1542 6684.8619 0.0000 0.0000 0.0000 -91500.4348 0.0000 -91500.4348 -91500.4348 0.0000 -1336.4208 -1335.0361 389376.0663 -1336.4208 -1335.0361 LINE MINIMIZER BRACKET: DX 0.000680823 0.00136165 DU -0.218585 3.01335 DUDX -1166.39 542.391 3973.14 PRESSURE: 3812 -1336.92 11.3853 -8.22299 11.3853 -1288.87 55.9805 -8.22299 55.9805 -1390.74 GPRESSURE: 3812 -1334.62 12.1546 -8.14278 11.2309 -1283.57 58.5293 -7.40771 56.6368 -1388.35 ENERGY: 3812 3221.6208 4104.8695 5657.0908 12.5918 -111183.2832 6683.6152 0.0000 0.0000 0.0000 -91503.4952 0.0000 -91503.4952 -91503.4952 0.0000 -1338.8472 -1335.5141 389376.0663 -1338.8472 -1335.5141 LINE MINIMIZER BRACKET: DX 0.000466988 0.000213835 DU -0.265555 0.0469704 DUDX -1166.39 5.30009 542.391 PRESSURE: 3813 -1336.86 11.3611 -8.20343 11.3611 -1289.09 56.0142 -8.20343 56.0142 -1390.94 GPRESSURE: 3813 -1334.44 12.1248 -8.11972 11.1933 -1283.64 58.5626 -7.42758 56.6584 -1388.5 ENERGY: 3813 3221.6506 4104.8802 5657.0922 12.5922 -111183.2813 6683.5822 0.0000 0.0000 0.0000 -91503.4838 0.0000 -91503.4838 -91503.4838 0.0000 -1338.9642 -1335.5273 389376.0663 -1338.9642 -1335.5273 LINE MINIMIZER BRACKET: DX 4.66988e-05 0.000213835 DU -0.0113085 0.0469704 DUDX -111.953 5.30009 542.391 PRESSURE: 3814 -1336.92 11.386 -8.22146 11.386 -1288.9 55.9881 -8.22146 55.9881 -1390.77 GPRESSURE: 3814 -1334.6 12.1556 -8.14098 11.2305 -1283.58 58.5367 -7.40995 56.6434 -1388.38 ENERGY: 3814 3221.6236 4104.8705 5657.0909 12.5918 -111183.2876 6683.6119 0.0000 0.0000 0.0000 -91503.4989 0.0000 -91503.4989 -91503.4989 0.0000 -1338.8633 -1335.5201 389376.0663 -1338.8633 -1335.5201 LINE MINIMIZER BRACKET: DX 4.20289e-05 4.66988e-06 DU -0.0150359 0.00372745 DUDX -111.953 -6.3828 5.30009 PRESSURE: 3815 -1336.92 11.3864 -8.22104 11.3864 -1288.9 55.9861 -8.22104 55.9861 -1390.77 GPRESSURE: 3815 -1334.6 12.1559 -8.14046 11.2311 -1283.58 58.5348 -7.40919 56.6413 -1388.37 ENERGY: 3815 3221.6233 4104.8704 5657.0909 12.5918 -111183.2851 6683.6122 0.0000 0.0000 0.0000 -91503.4964 0.0000 -91503.4964 -91503.4964 0.0000 -1338.8597 -1335.5175 389376.0663 -1338.8597 -1335.5175 LINE MINIMIZER BRACKET: DX 4.20289e-05 4.66988e-07 DU -0.0150359 0.00246012 DUDX -111.953 -6.3828 -5.2315 PRESSURE: 3816 -1336.92 11.386 -8.22146 11.386 -1288.9 55.9881 -8.22146 55.9881 -1390.77 GPRESSURE: 3816 -1334.6 12.1556 -8.14098 11.2305 -1283.58 58.5367 -7.40995 56.6434 -1388.38 ENERGY: 3816 3221.6236 4104.8705 5657.0909 12.5918 -111183.2876 6683.6119 0.0000 0.0000 0.0000 -91503.4989 0.0000 -91503.4989 -91503.4989 0.0000 -1338.8633 -1335.5201 389376.0663 -1338.8633 -1335.5201 LINE MINIMIZER REDUCING GRADIENT FROM 3234.63 TO 3.23463 PRESSURE: 3817 -1329.8 13.9455 -7.80159 13.9455 -1281.86 56.9183 -7.80159 56.9183 -1387.74 GPRESSURE: 3817 -1330.65 13.4457 -7.9406 13.1344 -1281.01 58.8868 -7.30759 57.1948 -1385.08 ENERGY: 3817 3220.6417 4104.2034 5657.0144 12.6117 -111183.6740 6684.1562 0.0000 0.0000 0.0000 -91505.0467 0.0000 -91505.0467 -91505.0467 0.0000 -1333.1293 -1332.2479 389376.0663 -1333.1293 -1332.2479 PRESSURE: 3818 -1323.38 16.5163 -7.33329 16.5163 -1275.44 57.8128 -7.33329 57.8128 -1385.24 GPRESSURE: 3818 -1326.75 14.7312 -7.68945 15.0342 -1278.46 59.2049 -7.15209 57.7206 -1381.72 ENERGY: 3818 3220.5274 4103.7837 5656.9450 12.6375 -111184.0031 6684.7520 0.0000 0.0000 0.0000 -91505.3575 0.0000 -91505.3575 -91505.3575 0.0000 -1328.0222 -1328.9748 389376.0663 -1328.0222 -1328.9748 PRESSURE: 3819 -1312.88 21.62 -6.41205 21.62 -1264.5 59.5793 -6.41205 59.5793 -1382.39 GPRESSURE: 3819 -1319.31 17.2252 -7.18128 18.762 -1273.37 59.8341 -6.83935 58.7737 -1375.3 ENERGY: 3819 3222.9085 4103.6858 5656.8277 12.7070 -111184.7274 6686.1041 0.0000 0.0000 0.0000 -91502.4943 0.0000 -91502.4943 -91502.4943 0.0000 -1319.9221 -1322.6585 389376.0663 -1319.9221 -1322.6585 LINE MINIMIZER BRACKET: DX 0.000637839 0.00127568 DU -0.310766 2.86318 DUDX -1409.37 420.177 4097.37 PRESSURE: 3820 -1324.75 15.9222 -7.4246 15.9222 -1276.87 57.6158 -7.4246 57.6158 -1385.76 GPRESSURE: 3820 -1327.59 14.4344 -7.73289 14.5961 -1279.04 59.1427 -7.17181 57.6074 -1382.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3820 3220.4766 4103.8589 5656.9604 12.6310 -111183.9097 6684.6094 0.0000 0.0000 0.0000 -91505.3734 0.0000 -91505.3734 -91505.3734 0.0000 -1329.1268 -1329.7106 389376.0663 -1329.1268 -1329.7106 LINE MINIMIZER BRACKET: DX 0.00049016 0.000147678 DU -0.326669 0.0159021 DUDX -1409.37 -3.73413 420.177 PRESSURE: 3821 -1324.6 15.9803 -7.41213 15.9803 -1276.72 57.6302 -7.41213 57.6302 -1385.71 GPRESSURE: 3821 -1327.5 14.4628 -7.72464 14.6389 -1278.98 59.1439 -7.16692 57.6132 -1382.42 ENERGY: 3821 3220.4796 4103.8508 5656.9588 12.6316 -111183.9166 6684.6236 0.0000 0.0000 0.0000 -91505.3723 0.0000 -91505.3723 -91505.3723 0.0000 -1329.0124 -1329.6343 389376.0663 -1329.0124 -1329.6343 LINE MINIMIZER BRACKET: DX 0.00049016 1.47678e-05 DU -0.326669 0.00111728 DUDX -1409.37 -3.73413 38.6447 PRESSURE: 3822 -1324.73 15.9282 -7.42389 15.9282 -1276.85 57.6171 -7.42389 57.6171 -1385.75 GPRESSURE: 3822 -1327.58 14.4373 -7.73255 14.6005 -1279.04 59.1426 -7.17185 57.6077 -1382.48 ENERGY: 3822 3220.4769 4103.8581 5656.9602 12.6310 -111183.9092 6684.6108 0.0000 0.0000 0.0000 -91505.3722 0.0000 -91505.3722 -91505.3722 0.0000 -1329.1142 -1329.7016 389376.0663 -1329.1142 -1329.7016 LINE MINIMIZER BRACKET: DX 0.00049016 1.47678e-06 DU -0.326669 0.00122901 DUDX -1409.37 -3.73413 0.505229 LINE MINIMIZER REDUCING GRADIENT FROM 3533.27 TO 3.53327 PRESSURE: 3823 -1331.21 15.5301 -8.60606 15.5301 -1280.17 58.0903 -8.60606 58.0903 -1387.43 GPRESSURE: 3823 -1331.87 13.567 -8.98706 14.3119 -1280.19 58.9183 -8.85741 57.6323 -1382.98 ENERGY: 3823 3221.5202 4104.0284 5656.8786 12.6554 -111187.3417 6685.3018 0.0000 0.0000 0.0000 -91506.9572 0.0000 -91506.9572 -91506.9572 0.0000 -1332.9375 -1331.6788 389376.0663 -1332.9375 -1331.6788 PRESSURE: 3824 -1338.5 15.1857 -9.77731 15.1857 -1284.21 58.5149 -9.77731 58.5149 -1389.82 GPRESSURE: 3824 -1336.26 12.7294 -10.215 14.0524 -1281.38 58.6566 -10.5247 57.6258 -1383.52 ENERGY: 3824 3223.4329 4104.4196 5656.8033 12.6848 -111190.7953 6686.0478 0.0000 0.0000 0.0000 -91507.4069 0.0000 -91507.4069 -91507.4069 0.0000 -1337.5138 -1333.7216 389376.0663 -1337.5138 -1333.7216 PRESSURE: 3825 -1355.27 14.548 -12.2237 14.548 -1294.49 59.471 -12.2237 59.471 -1396.74 GPRESSURE: 3825 -1345.1 11.0448 -12.732 13.5159 -1283.89 58.2716 -13.9154 57.7631 -1384.73 ENERGY: 3825 3229.8728 4105.8660 5656.6715 12.7586 -111197.6746 6687.7114 0.0000 0.0000 0.0000 -91504.7943 0.0000 -91504.7943 -91504.7943 0.0000 -1348.8321 -1337.9072 389376.0663 -1348.8321 -1337.9072 LINE MINIMIZER BRACKET: DX 0.000604616 0.00120923 DU -0.449676 2.6126 DUDX -1650.11 238.768 4038.97 PRESSURE: 3826 -1337.6 15.2233 -9.61728 15.2233 -1283.71 58.474 -9.61728 58.474 -1389.51 GPRESSURE: 3826 -1335.74 12.8272 -10.0496 14.0808 -1281.26 58.6982 -10.3044 57.6361 -1383.47 ENERGY: 3826 3223.1540 4104.3602 5656.8121 12.6810 -111190.3940 6685.9542 0.0000 0.0000 0.0000 -91507.4325 0.0000 -91507.4325 -91507.4325 0.0000 -1336.9369 -1333.4889 389376.0663 -1336.9369 -1333.4889 LINE MINIMIZER BRACKET: DX 0.000531149 7.34665e-05 DU -0.475242 0.0255655 DUDX -1650.11 8.83547 238.768 PRESSURE: 3827 -1336.93 15.2611 -9.5023 15.2611 -1283.31 58.4317 -9.5023 58.4317 -1389.25 GPRESSURE: 3827 -1335.36 12.9092 -9.92908 14.1109 -1281.13 58.716 -10.1463 57.6309 -1383.39 ENERGY: 3827 3222.9604 4104.3194 5656.8185 12.6782 -111190.0735 6685.8870 0.0000 0.0000 0.0000 -91507.4099 0.0000 -91507.4099 -91507.4099 0.0000 -1336.4964 -1333.2914 389376.0663 -1336.4964 -1333.2914 LINE MINIMIZER BRACKET: DX 5.31149e-05 7.34665e-05 DU -0.0225711 0.0255655 DUDX -157.209 8.83547 238.768 PRESSURE: 3828 -1337.53 15.2285 -9.60715 15.2285 -1283.67 58.4706 -9.60715 58.4706 -1389.49 GPRESSURE: 3828 -1335.7 12.8368 -10.039 14.0852 -1281.24 58.7006 -10.29 57.6366 -1383.46 ENERGY: 3828 3223.1343 4104.3561 5656.8127 12.6807 -111190.3630 6685.9475 0.0000 0.0000 0.0000 -91507.4316 0.0000 -91507.4316 -91507.4316 0.0000 -1336.8936 -1333.4703 389376.0663 -1336.8936 -1333.4703 LINE MINIMIZER BRACKET: DX 5.31149e-06 7.34665e-05 DU -0.000867845 0.0255655 DUDX -7.77964 8.83547 238.768 PRESSURE: 3829 -1337.59 15.2237 -9.61633 15.2237 -1283.7 58.4735 -9.61633 58.4735 -1389.51 GPRESSURE: 3829 -1335.74 12.8281 -10.0486 14.0811 -1281.26 58.6983 -10.303 57.636 -1383.47 ENERGY: 3829 3223.1520 4104.3598 5656.8122 12.6809 -111190.3909 6685.9535 0.0000 0.0000 0.0000 -91507.4324 0.0000 -91507.4324 -91507.4324 0.0000 -1336.9326 -1333.4871 389376.0663 -1336.9326 -1333.4871 LINE MINIMIZER BRACKET: DX 5.31149e-07 7.34665e-05 DU -7.84367e-05 0.0255655 DUDX 7.17433 8.83547 238.768 PRESSURE: 3830 -1337.6 15.2233 -9.61728 15.2233 -1283.71 58.474 -9.61728 58.474 -1389.51 GPRESSURE: 3830 -1335.74 12.8272 -10.0496 14.0808 -1281.26 58.6982 -10.3044 57.6361 -1383.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3830 3223.1540 4104.3602 5656.8121 12.6810 -111190.3940 6685.9542 0.0000 0.0000 0.0000 -91507.4325 0.0000 -91507.4325 -91507.4325 0.0000 -1336.9369 -1333.4889 389376.0663 -1336.9369 -1333.4889 LINE MINIMIZER REDUCING GRADIENT FROM 3476.51 TO 3.47651 PRESSURE: 3831 -1336.71 15.4615 -9.64534 15.4615 -1283.19 58.4928 -9.64534 58.4928 -1387.97 GPRESSURE: 3831 -1332.3 13.6618 -10.3438 14.9436 -1278.96 57.8179 -10.6052 57.4162 -1381.61 ENERGY: 3831 3223.7795 4104.9983 5656.7985 12.6759 -111193.5718 6686.4269 0.0000 0.0000 0.0000 -91508.8927 0.0000 -91508.8927 -91508.8927 0.0000 -1335.9575 -1330.9592 389376.0663 -1335.9575 -1330.9592 PRESSURE: 3832 -1336.64 15.6847 -9.71566 15.6847 -1283.45 58.5226 -9.71566 58.5226 -1387.17 GPRESSURE: 3832 -1328.98 14.4653 -10.663 15.7765 -1276.77 56.97 -10.9324 57.2302 -1379.85 ENERGY: 3832 3225.3631 4105.8525 5656.7903 12.6742 -111196.8013 6686.9536 0.0000 0.0000 0.0000 -91509.1677 0.0000 -91509.1677 -91509.1677 0.0000 -1335.7549 -1328.5308 389376.0663 -1335.7549 -1328.5308 PRESSURE: 3833 -1338.95 16.1856 -9.76193 16.1856 -1286.09 58.6259 -9.76193 58.6259 -1387.65 GPRESSURE: 3833 -1322.69 16.0985 -11.1432 17.4583 -1272.47 55.37 -11.4253 56.9722 -1376.41 ENERGY: 3833 3231.4103 4108.2094 5656.7904 12.6805 -111203.3005 6688.1756 0.0000 0.0000 0.0000 -91506.0343 0.0000 -91506.0343 -91506.0343 0.0000 -1337.5634 -1323.8559 389376.0663 -1337.5634 -1323.8559 LINE MINIMIZER BRACKET: DX 0.000603455 0.00120691 DU -0.275003 3.13337 DUDX -1452.87 575.067 4652.3 PRESSURE: 3834 -1336.57 15.6273 -9.70627 15.6273 -1283.25 58.5079 -9.70627 58.5079 -1387.3 GPRESSURE: 3834 -1329.89 14.2485 -10.5861 15.5491 -1277.32 57.1977 -10.8527 57.2726 -1380.31 ENERGY: 3834 3224.8249 4105.5925 5656.7921 12.6744 -111195.8679 6686.8011 0.0000 0.0000 0.0000 -91509.1830 0.0000 -91509.1830 -91509.1830 0.0000 -1335.7061 -1329.1714 389376.0663 -1335.7061 -1329.1714 LINE MINIMIZER BRACKET: DX 0.000435123 0.000168332 DU -0.290265 0.0152617 DUDX -1452.87 8.82663 575.067 PRESSURE: 3835 -1336.55 15.621 -9.69174 15.621 -1283.22 58.5011 -9.69174 58.5011 -1387.36 GPRESSURE: 3835 -1330.11 14.2014 -10.553 15.4995 -1277.48 57.2533 -10.8203 57.2808 -1380.45 ENERGY: 3835 3224.6979 4105.5280 5656.7926 12.6744 -111195.6349 6686.7624 0.0000 0.0000 0.0000 -91509.1795 0.0000 -91509.1795 -91509.1795 0.0000 -1335.7109 -1329.3461 389376.0663 -1335.7109 -1329.3461 LINE MINIMIZER BRACKET: DX 4.35123e-05 0.000168332 DU -0.00342369 0.0152617 DUDX -137.646 8.82663 575.067 PRESSURE: 3836 -1336.57 15.6301 -9.70402 15.6301 -1283.25 58.5089 -9.70402 58.5089 -1387.3 GPRESSURE: 3836 -1329.91 14.2469 -10.582 15.5478 -1277.33 57.205 -10.8488 57.275 -1380.32 ENERGY: 3836 3224.8120 4105.5860 5656.7921 12.6744 -111195.8431 6686.7973 0.0000 0.0000 0.0000 -91509.1814 0.0000 -91509.1814 -91509.1814 0.0000 -1335.7049 -1329.1875 389376.0663 -1335.7049 -1329.1875 LINE MINIMIZER BRACKET: DX 4.35123e-06 0.000168332 DU -0.00156862 0.0152617 DUDX -5.82124 8.82663 575.067 PRESSURE: 3837 -1336.57 15.6272 -9.70626 15.6272 -1283.25 58.5078 -9.70626 58.5078 -1387.3 GPRESSURE: 3837 -1329.89 14.2479 -10.5859 15.5485 -1277.32 57.1983 -10.8525 57.2727 -1380.31 ENERGY: 3837 3224.8236 4105.5918 5656.7921 12.6744 -111195.8656 6686.8008 0.0000 0.0000 0.0000 -91509.1830 0.0000 -91509.1830 -91509.1830 0.0000 -1335.7061 -1329.1732 389376.0663 -1335.7061 -1329.1732 LINE MINIMIZER BRACKET: DX 3.91611e-06 4.35123e-07 DU -0.00160472 3.60968e-05 DUDX -5.82124 7.36357 8.82663 PRESSURE: 3838 -1336.57 15.6271 -9.70683 15.6271 -1283.25 58.5077 -9.70683 58.5077 -1387.3 GPRESSURE: 3838 -1329.89 14.2474 -10.5862 15.548 -1277.32 57.1987 -10.8529 57.2728 -1380.31 ENERGY: 3838 3224.8224 4105.5912 5656.7921 12.6744 -111195.8630 6686.8004 0.0000 0.0000 0.0000 -91509.1825 0.0000 -91509.1825 -91509.1825 0.0000 -1335.7057 -1329.1744 389376.0663 -1335.7057 -1329.1744 LINE MINIMIZER BRACKET: DX 3.91611e-07 4.35123e-07 DU -0.000491941 3.60968e-05 DUDX 6.03794 7.36357 8.82663 PRESSURE: 3839 -1336.57 15.6272 -9.70626 15.6272 -1283.25 58.5078 -9.70626 58.5078 -1387.3 GPRESSURE: 3839 -1329.89 14.2479 -10.5859 15.5485 -1277.32 57.1983 -10.8525 57.2727 -1380.31 ENERGY: 3839 3224.8236 4105.5918 5656.7921 12.6744 -111195.8656 6686.8008 0.0000 0.0000 0.0000 -91509.1830 0.0000 -91509.1830 -91509.1830 0.0000 -1335.7061 -1329.1732 389376.0663 -1335.7061 -1329.1732 LINE MINIMIZER REDUCING GRADIENT FROM 3270.91 TO 3.27091 PRESSURE: 3840 -1331.43 15.8407 -8.90505 15.8407 -1278.3 60.65 -8.90505 60.65 -1386.07 GPRESSURE: 3840 -1328.67 15.1902 -10.1003 16.4359 -1276.28 60.1834 -10.0063 60.2192 -1381.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3840 3222.9658 4105.9134 5656.7970 12.6405 -111196.3811 6687.4450 0.0000 0.0000 0.0000 -91510.6194 0.0000 -91510.6194 -91510.6194 0.0000 -1331.9337 -1328.8318 389376.0663 -1331.9337 -1328.8318 PRESSURE: 3841 -1327.14 16.0434 -8.07523 16.0434 -1274.1 62.8402 -8.07523 62.8402 -1385.55 GPRESSURE: 3841 -1327.66 16.1171 -9.56746 17.2988 -1275.38 63.2223 -9.11161 63.227 -1382.89 ENERGY: 3841 3221.9111 4106.4650 5656.8088 12.6119 -111197.0043 6688.1364 0.0000 0.0000 0.0000 -91511.0709 0.0000 -91511.0709 -91511.0709 0.0000 -1328.9321 -1328.6431 389376.0663 -1328.9321 -1328.6431 PRESSURE: 3842 -1320.55 16.5151 -6.60461 16.5151 -1267.7 67.1767 -6.60461 67.1767 -1386.4 GPRESSURE: 3842 -1325.74 18.0225 -8.62998 19.0648 -1273.74 69.2712 -7.45991 69.2461 -1385.65 ENERGY: 3842 3222.2161 4108.2600 5656.8534 12.5703 -111198.2160 6689.6670 0.0000 0.0000 0.0000 -91508.6492 0.0000 -91508.6492 -91508.6492 0.0000 -1324.8830 -1328.3738 389376.0663 -1324.8830 -1328.3738 LINE MINIMIZER BRACKET: DX 0.000615042 0.00123008 DU -0.451503 2.42173 DUDX -1523.22 229.059 3754.74 PRESSURE: 3843 -1327.64 16.0007 -8.15456 16.0007 -1274.6 62.5704 -8.15456 62.5704 -1385.58 GPRESSURE: 3843 -1327.8 15.989 -9.61305 17.1784 -1275.51 62.8516 -9.19926 62.8599 -1382.73 ENERGY: 3843 3221.9944 4106.3874 5656.8071 12.6151 -111196.9452 6688.0517 0.0000 0.0000 0.0000 -91511.0895 0.0000 -91511.0895 -91511.0895 0.0000 -1329.2692 -1328.6778 389376.0663 -1329.2692 -1328.6778 LINE MINIMIZER BRACKET: DX 0.000541908 7.31348e-05 DU -0.470119 0.0186159 DUDX -1523.22 20.3023 229.059 PRESSURE: 3844 -1327.99 15.9858 -8.22189 15.9858 -1274.92 62.3777 -8.22189 62.3777 -1385.6 GPRESSURE: 3844 -1327.88 15.9114 -9.65431 17.1054 -1275.56 62.5837 -9.27389 62.5959 -1382.61 ENERGY: 3844 3222.0635 4106.3319 5656.8058 12.6174 -111196.8778 6687.9893 0.0000 0.0000 0.0000 -91511.0697 0.0000 -91511.0697 -91511.0697 0.0000 -1329.5016 -1328.6806 389376.0663 -1329.5016 -1328.6806 LINE MINIMIZER BRACKET: DX 5.41908e-05 7.31348e-05 DU -0.0197833 0.0186159 DUDX -134.271 20.3023 229.059 PRESSURE: 3845 -1327.67 16.0055 -8.1639 16.0055 -1274.62 62.5484 -8.1639 62.5484 -1385.57 GPRESSURE: 3845 -1327.8 15.9876 -9.61964 17.1775 -1275.5 62.8221 -9.20926 62.8305 -1382.71 ENERGY: 3845 3222.0011 4106.3817 5656.8069 12.6153 -111196.9323 6688.0454 0.0000 0.0000 0.0000 -91511.0818 0.0000 -91511.0818 -91511.0818 0.0000 -1329.2862 -1328.6719 389376.0663 -1329.2862 -1328.6719 LINE MINIMIZER BRACKET: DX 5.41908e-06 7.31348e-05 DU -0.00770186 0.0186159 DUDX 4.84817 20.3023 229.059 PRESSURE: 3846 -1327.64 16.0007 -8.15455 16.0007 -1274.6 62.5704 -8.15455 62.5704 -1385.58 GPRESSURE: 3846 -1327.8 15.989 -9.61305 17.1784 -1275.51 62.8516 -9.19926 62.8599 -1382.73 ENERGY: 3846 3221.9944 4106.3874 5656.8071 12.6151 -111196.9452 6688.0517 0.0000 0.0000 0.0000 -91511.0895 0.0000 -91511.0895 -91511.0895 0.0000 -1329.2692 -1328.6778 389376.0663 -1329.2692 -1328.6778 LINE MINIMIZER REDUCING GRADIENT FROM 3185.21 TO 3.18521 PRESSURE: 3847 -1324.39 14.5418 -7.15534 14.5418 -1271.85 59.3366 -7.15534 59.3366 -1379.18 GPRESSURE: 3847 -1328.49 15.4458 -8.54042 16.5941 -1275.1 60.5152 -7.60443 60.3676 -1380.99 ENERGY: 3847 3220.5807 4106.6334 5656.7467 12.5873 -111197.8110 6688.7414 0.0000 0.0000 0.0000 -91512.5216 0.0000 -91512.5216 -91512.5216 0.0000 -1325.1380 -1328.1923 389376.0663 -1325.1380 -1328.1923 PRESSURE: 3848 -1321.77 13.0273 -6.23773 13.0273 -1269.72 56.0884 -6.23773 56.0884 -1373.4 GPRESSURE: 3848 -1329.2 14.8456 -7.52344 15.9595 -1274.72 58.1739 -6.07106 57.8773 -1379.28 ENERGY: 3848 3220.0013 4107.1342 5656.6922 12.5642 -111198.6494 6689.4764 0.0000 0.0000 0.0000 -91512.7812 0.0000 -91512.7812 -91512.7812 0.0000 -1321.6271 -1327.7317 389376.0663 -1321.6271 -1327.7317 PRESSURE: 3849 -1318.58 9.91988 -4.33737 9.91988 -1267.42 49.5261 -4.33737 49.5261 -1363.57 GPRESSURE: 3849 -1330.85 13.5961 -5.36257 14.6243 -1274.16 53.4338 -2.86329 52.864 -1375.83 ENERGY: 3849 3221.3522 4108.9017 5656.6009 12.5320 -111200.3048 6691.0885 0.0000 0.0000 0.0000 -91509.8296 0.0000 -91509.8296 -91509.8296 0.0000 -1316.5249 -1326.9453 389376.0663 -1316.5249 -1326.9453 LINE MINIMIZER BRACKET: DX 0.000614217 0.00122843 DU -0.259588 2.95159 DUDX -1346.73 497.042 4209.26 PRESSURE: 3850 -1322.42 13.4397 -6.48867 13.4397 -1270.23 56.9533 -6.48867 56.9533 -1374.91 GPRESSURE: 3850 -1329.01 15.0114 -7.80351 16.1337 -1274.83 58.794 -6.49072 58.5365 -1379.74 TIMING: 3850 CPU: 628.422, 0.156339/step Wall: 628.422, 0.156339/step, 0.00651414 hours remaining, 2581.148438 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: 3850 3220.0756 4106.9737 5656.7063 12.5700 -111198.4303 6689.2732 0.0000 0.0000 0.0000 -91512.8315 0.0000 -91512.8315 -91512.8315 0.0000 -1322.5194 -1327.8586 389376.0663 -1322.5194 -1327.8586 LINE MINIMIZER BRACKET: DX 0.000448239 0.000165978 DU -0.309941 0.0503525 DUDX -1346.73 -2.06473 497.042 LINE MINIMIZER REDUCING GRADIENT FROM 3168.82 TO 3.16882 PRESSURE: 3851 -1322.8 14.3321 -7.38743 14.3321 -1272.93 57.6789 -7.38743 57.6789 -1377.09 GPRESSURE: 3851 -1327.06 15.2013 -8.51057 16.385 -1275.5 58.8875 -6.62738 58.8592 -1381.01 ENERGY: 3851 3220.7579 4107.5158 5656.6443 12.5836 -111201.3706 6689.6930 0.0000 0.0000 0.0000 -91514.1759 0.0000 -91514.1759 -91514.1759 0.0000 -1324.2718 -1327.8546 389376.0663 -1324.2718 -1327.8546 PRESSURE: 3852 -1323.93 15.1516 -8.22273 15.1516 -1276.33 58.3672 -8.22273 58.3672 -1379.84 GPRESSURE: 3852 -1325.26 15.3282 -9.14377 16.5673 -1276.3 58.9575 -6.6857 59.154 -1382.27 ENERGY: 3852 3222.1998 4108.3016 5656.5877 12.5991 -111204.3587 6690.1558 0.0000 0.0000 0.0000 -91514.5146 0.0000 -91514.5146 -91514.5146 0.0000 -1326.7004 -1327.9426 389376.0663 -1326.7004 -1327.9426 PRESSURE: 3853 -1328.27 16.7749 -9.98341 16.7749 -1285.05 59.9027 -9.98341 59.9027 -1387.34 GPRESSURE: 3853 -1321.95 15.571 -10.4501 16.9345 -1278.09 59.2728 -6.85592 59.9479 -1385.02 ENERGY: 3853 3227.3688 4110.6021 5656.4909 12.6356 -111210.4465 6691.2170 0.0000 0.0000 0.0000 -91512.1322 0.0000 -91512.1322 -91512.1322 0.0000 -1333.5522 -1328.3560 389376.0663 -1333.5522 -1328.3560 LINE MINIMIZER BRACKET: DX 0.0006107 0.0012214 DU -0.338713 2.38239 DUDX -1465.43 242.811 3679.27 PRESSURE: 3854 -1323.71 15.0122 -8.09172 15.0122 -1275.79 58.2427 -8.09172 58.2427 -1379.4 GPRESSURE: 3854 -1325.53 15.2951 -9.04337 16.5259 -1276.18 58.9277 -6.67424 59.0894 -1382.1 ENERGY: 3854 3221.9312 4108.1663 5656.5960 12.5967 -111203.9140 6690.0825 0.0000 0.0000 0.0000 -91514.5413 0.0000 -91514.5413 -91514.5413 0.0000 -1326.3003 -1327.9360 389376.0663 -1326.3003 -1327.9360 LINE MINIMIZER BRACKET: DX 0.000517725 9.2975e-05 DU -0.365471 0.0267578 DUDX -1465.43 -17.7683 242.811 PRESSURE: 3855 -1323.73 15.0248 -8.10595 15.0248 -1275.86 58.254 -8.10595 58.254 -1379.44 GPRESSURE: 3855 -1325.5 15.2971 -9.05408 16.529 -1276.21 58.9294 -6.67655 59.0948 -1382.11 ENERGY: 3855 3221.9573 4108.1795 5656.5951 12.5969 -111203.9621 6690.0898 0.0000 0.0000 0.0000 -91514.5434 0.0000 -91514.5434 -91514.5434 0.0000 -1326.3433 -1327.9403 389376.0663 -1326.3433 -1327.9403 LINE MINIMIZER BRACKET: DX 9.2975e-06 8.36775e-05 DU -0.00209644 0.0288542 DUDX -17.7683 8.28891 242.811 PRESSURE: 3856 -1323.73 15.0268 -8.10334 15.0268 -1275.85 58.2532 -8.10334 58.2532 -1379.44 GPRESSURE: 3856 -1325.51 15.3003 -9.05185 16.532 -1276.21 58.9296 -6.67512 59.0947 -1382.11 ENERGY: 3856 3221.9547 4108.1782 5656.5952 12.5969 -111203.9609 6690.0891 0.0000 0.0000 0.0000 -91514.5468 0.0000 -91514.5468 -91514.5468 0.0000 -1326.3426 -1327.9436 389376.0663 -1326.3426 -1327.9436 LINE MINIMIZER BRACKET: DX 8.36775e-06 9.2975e-07 DU -0.00551347 0.00341703 DUDX -17.7683 5.68314 8.28891 PRESSURE: 3857 -1323.73 15.0239 -8.10249 15.0239 -1275.85 58.2504 -8.10249 58.2504 -1379.44 GPRESSURE: 3857 -1325.51 15.2983 -9.05136 16.5298 -1276.21 58.9277 -6.67542 59.0922 -1382.11 ENERGY: 3857 3221.9523 4108.1770 5656.5953 12.5969 -111203.9570 6690.0884 0.0000 0.0000 0.0000 -91514.5471 0.0000 -91514.5471 -91514.5471 0.0000 -1326.3391 -1327.9436 389376.0663 -1326.3391 -1327.9436 LINE MINIMIZER BRACKET: DX 7.53098e-06 8.36775e-07 DU -0.0057252 0.000211731 DUDX -17.7683 3.33573 5.68314 PRESSURE: 3858 -1323.73 15.0238 -8.10195 15.0238 -1275.84 58.2481 -8.10195 58.2481 -1379.44 GPRESSURE: 3858 -1325.52 15.299 -9.05105 16.5305 -1276.2 58.9261 -6.67594 59.0903 -1382.11 ENERGY: 3858 3221.9502 4108.1759 5656.5953 12.5968 -111203.9528 6690.0878 0.0000 0.0000 0.0000 -91514.5466 0.0000 -91514.5466 -91514.5466 0.0000 -1326.3354 -1327.9429 389376.0663 -1326.3354 -1327.9429 LINE MINIMIZER BRACKET: DX 7.53098e-07 8.36775e-07 DU -0.000457168 0.000211731 DUDX 1.2279 3.33573 5.68314 PRESSURE: 3859 -1323.73 15.0239 -8.10249 15.0239 -1275.85 58.2504 -8.10249 58.2504 -1379.44 GPRESSURE: 3859 -1325.51 15.2983 -9.05136 16.5298 -1276.21 58.9277 -6.67542 59.0922 -1382.11 ENERGY: 3859 3221.9523 4108.1770 5656.5953 12.5969 -111203.9570 6690.0884 0.0000 0.0000 0.0000 -91514.5471 0.0000 -91514.5471 -91514.5471 0.0000 -1326.3391 -1327.9436 389376.0663 -1326.3391 -1327.9436 LINE MINIMIZER REDUCING GRADIENT FROM 3272.37 TO 3.27237 PRESSURE: 3860 -1329.77 15.6153 -8.03006 15.6153 -1279.7 59.1791 -8.03006 59.1791 -1382.12 GPRESSURE: 3860 -1328.08 15.9827 -9.18924 16.8017 -1275.61 60.3479 -6.12782 60.9608 -1380.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3860 3222.6307 4108.6775 5656.5705 12.6208 -111207.2917 6690.7351 0.0000 0.0000 0.0000 -91516.0570 0.0000 -91516.0570 -91516.0570 0.0000 -1330.5306 -1328.0388 389376.0663 -1330.5306 -1328.0388 PRESSURE: 3861 -1336.44 16.1984 -7.92747 16.1984 -1284.17 60.0761 -7.92747 60.0761 -1385.32 GPRESSURE: 3861 -1330.67 16.6708 -9.29048 17.0798 -1275.03 61.7511 -5.54695 62.8237 -1378.66 ENERGY: 3861 3223.9894 4109.3925 5656.5519 12.6487 -111210.5707 6691.4263 0.0000 0.0000 0.0000 -91516.5620 0.0000 -91516.5620 -91516.5620 0.0000 -1335.3087 -1328.1186 389376.0663 -1335.3087 -1328.1186 PRESSURE: 3862 -1351.74 17.2165 -7.67601 17.2165 -1294.92 61.7498 -7.67601 61.7498 -1393.82 GPRESSURE: 3862 -1335.95 17.9102 -9.40806 17.499 -1273.94 64.458 -4.29123 66.4785 -1375.41 ENERGY: 3862 3228.7517 4111.4676 5656.5330 12.7162 -111217.1655 6692.9493 0.0000 0.0000 0.0000 -91514.7476 0.0000 -91514.7476 -91514.7476 0.0000 -1346.8260 -1328.4318 389376.0663 -1346.8260 -1328.4318 LINE MINIMIZER BRACKET: DX 0.000593959 0.00118792 DU -0.504944 1.81432 DUDX -1689.44 -101.417 3097.78 PRESSURE: 3863 -1337.83 16.2956 -7.89683 16.2956 -1285.12 60.2385 -7.89683 60.2385 -1386.05 GPRESSURE: 3863 -1331.17 16.7908 -9.2977 17.1145 -1274.91 62.014 -5.41782 63.1826 -1378.32 ENERGY: 3863 3224.3429 4109.5612 5656.5489 12.6547 -111211.2200 6691.5700 0.0000 0.0000 0.0000 -91516.5422 0.0000 -91516.5422 -91516.5422 0.0000 -1336.3349 -1328.1322 389376.0663 -1336.3349 -1328.1322 LINE MINIMIZER BRACKET: DX 0.000593959 0.000118792 DU -0.504944 0.0197208 DUDX -1689.44 -101.417 216.978 PRESSURE: 3864 -1336.7 16.2074 -7.92009 16.2074 -1284.34 60.1074 -7.92009 60.1074 -1385.46 GPRESSURE: 3864 -1330.76 16.6834 -9.29068 17.0766 -1275 61.8007 -5.52096 62.8923 -1378.6 ENERGY: 3864 3224.0544 4109.4238 5656.5513 12.6498 -111210.6952 6691.4534 0.0000 0.0000 0.0000 -91516.5625 0.0000 -91516.5625 -91516.5625 0.0000 -1335.5026 -1328.1220 389376.0663 -1335.5026 -1328.1220 LINE MINIMIZER BRACKET: DX 2.25248e-05 9.6267e-05 DU -0.000521691 0.0202425 DUDX -101.417 -41.0918 216.978 PRESSURE: 3865 -1336.82 16.2207 -7.9142 16.2207 -1284.41 60.1159 -7.9142 60.1159 -1385.51 GPRESSURE: 3865 -1330.81 16.6988 -9.28742 17.0848 -1274.99 61.817 -5.50653 62.9173 -1378.57 ENERGY: 3865 3224.0824 4109.4373 5656.5511 12.6503 -111210.7455 6691.4650 0.0000 0.0000 0.0000 -91516.5594 0.0000 -91516.5594 -91516.5594 0.0000 -1335.5830 -1328.1209 389376.0663 -1335.5830 -1328.1209 LINE MINIMIZER BRACKET: DX 2.25248e-05 9.6267e-06 DU -0.000521691 0.00306179 DUDX -101.417 -41.0918 -15.294 PRESSURE: 3866 -1336.7 16.2074 -7.92009 16.2074 -1284.34 60.1074 -7.92009 60.1074 -1385.46 GPRESSURE: 3866 -1330.76 16.6834 -9.29068 17.0766 -1275 61.8007 -5.52096 62.8923 -1378.6 ENERGY: 3866 3224.0544 4109.4238 5656.5513 12.6498 -111210.6952 6691.4534 0.0000 0.0000 0.0000 -91516.5625 0.0000 -91516.5625 -91516.5625 0.0000 -1335.5026 -1328.1220 389376.0663 -1335.5026 -1328.1220 LINE MINIMIZER REDUCING GRADIENT FROM 3260.36 TO 3.26036 PRESSURE: 3867 -1329.66 16.6195 -7.63586 16.6195 -1279.41 59.3408 -7.63586 59.3408 -1381.89 GPRESSURE: 3867 -1327.48 16.951 -10.009 17.1926 -1272.89 61.111 -5.09364 63.0085 -1377.67 ENERGY: 3867 3222.9661 4108.3736 5656.4886 12.6684 -111210.6531 6692.1827 0.0000 0.0000 0.0000 -91517.9738 0.0000 -91517.9738 -91517.9738 0.0000 -1330.3199 -1326.0122 389376.0663 -1330.3199 -1326.0122 PRESSURE: 3868 -1323.24 16.9547 -7.37534 16.9547 -1275.09 58.5972 -7.37534 58.5972 -1378.95 GPRESSURE: 3868 -1324.21 17.1496 -10.7343 17.2479 -1270.82 60.4485 -4.67433 63.1657 -1376.77 ENERGY: 3868 3222.6410 4107.5207 5656.4307 12.6914 -111210.5870 6692.9565 0.0000 0.0000 0.0000 -91518.3467 0.0000 -91518.3467 -91518.3467 0.0000 -1325.7587 -1323.9329 389376.0663 -1325.7587 -1323.9329 PRESSURE: 3869 -1312.56 17.5787 -6.83512 17.5787 -1268.48 57.0619 -6.83512 57.0619 -1374.91 GPRESSURE: 3869 -1318.02 17.5321 -12.1179 17.3337 -1266.97 59.1014 -3.7637 63.4715 -1375.05 ENERGY: 3869 3224.2853 4106.4064 5656.3299 12.7507 -111210.5337 6694.6448 0.0000 0.0000 0.0000 -91516.1166 0.0000 -91516.1166 -91516.1166 0.0000 -1318.6496 -1320.0125 389376.0663 -1318.6496 -1320.0125 LINE MINIMIZER BRACKET: DX 0.000593048 0.0011861 DU -0.37289 2.23009 DUDX -1560.08 144.739 3576.19 PRESSURE: 3870 -1323.83 16.9133 -7.40938 16.9133 -1275.5 58.6627 -7.40938 58.6627 -1379.2 GPRESSURE: 3870 -1324.52 17.1228 -10.6712 17.2343 -1271.03 60.504 -4.72564 63.1401 -1376.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3870 3222.6391 4107.5971 5656.4363 12.6889 -111210.5860 6692.8771 0.0000 0.0000 0.0000 -91518.3475 0.0000 -91518.3475 -91518.3475 0.0000 -1326.1782 -1324.1312 389376.0663 -1326.1782 -1324.1312 LINE MINIMIZER BRACKET: DX 0.000533743 5.93048e-05 DU -0.373685 0.00079446 DUDX -1560.08 -26.0264 144.739 PRESSURE: 3871 -1323.64 16.9317 -7.39542 16.9317 -1275.38 58.6434 -7.39542 58.6434 -1379.11 GPRESSURE: 3871 -1324.43 17.1361 -10.6884 17.2434 -1270.97 60.4875 -4.70615 63.1509 -1376.82 ENERGY: 3871 3222.6389 4107.5717 5656.4345 12.6897 -111210.5913 6692.9032 0.0000 0.0000 0.0000 -91518.3533 0.0000 -91518.3533 -91518.3533 0.0000 -1326.0440 -1324.0705 389376.0663 -1326.0440 -1324.0705 LINE MINIMIZER BRACKET: DX 1.95762e-05 3.97286e-05 DU -0.00583867 0.00663313 DUDX -26.0264 30.3006 144.739 PRESSURE: 3872 -1323.66 16.9318 -7.39817 16.9318 -1275.38 58.6437 -7.39817 58.6437 -1379.12 GPRESSURE: 3872 -1324.43 17.1363 -10.6881 17.2445 -1270.97 60.4874 -4.7095 63.1483 -1376.82 ENERGY: 3872 3222.6389 4107.5742 5656.4346 12.6896 -111210.5877 6692.9006 0.0000 0.0000 0.0000 -91518.3498 0.0000 -91518.3498 -91518.3498 0.0000 -1326.0544 -1324.0736 389376.0663 -1326.0544 -1324.0736 LINE MINIMIZER BRACKET: DX 1.95762e-06 3.97286e-05 DU -0.00355994 0.00663313 DUDX 24.6726 30.3006 144.739 PRESSURE: 3873 -1323.64 16.9317 -7.39542 16.9317 -1275.38 58.6434 -7.39542 58.6434 -1379.11 GPRESSURE: 3873 -1324.43 17.1361 -10.6884 17.2433 -1270.97 60.4875 -4.70615 63.1509 -1376.82 ENERGY: 3873 3222.6389 4107.5717 5656.4345 12.6897 -111210.5913 6692.9032 0.0000 0.0000 0.0000 -91518.3533 0.0000 -91518.3533 -91518.3533 0.0000 -1326.0440 -1324.0705 389376.0663 -1326.0440 -1324.0705 LINE MINIMIZER REDUCING GRADIENT FROM 3643.32 TO 3.64332 PRESSURE: 3874 -1323.38 15.0923 -5.32731 15.0923 -1275.9 58.5502 -5.32731 58.5502 -1379.23 GPRESSURE: 3874 -1326.26 15.5227 -9.23881 15.8577 -1274.12 59.6541 -2.13471 62.6158 -1380.52 ENERGY: 3874 3221.4826 4106.7492 5656.4063 12.7213 -111210.8242 6693.6734 0.0000 0.0000 0.0000 -91519.7915 0.0000 -91519.7915 -91519.7915 0.0000 -1326.1699 -1326.9633 389376.0663 -1326.1699 -1326.9633 PRESSURE: 3875 -1323.72 13.2036 -3.23644 13.2036 -1277.21 58.3964 -3.23644 58.3964 -1379.95 GPRESSURE: 3875 -1328.01 13.8758 -7.75294 14.4446 -1277.4 58.7742 0.476532 62.03 -1384.12 ENERGY: 3875 3221.2259 4106.1474 5656.3840 12.7560 -111210.9751 6694.4924 0.0000 0.0000 0.0000 -91519.9694 0.0000 -91519.9694 -91519.9694 0.0000 -1326.9578 -1329.8431 389376.0663 -1326.9578 -1329.8431 PRESSURE: 3876 -1327.2 9.36389 0.977618 9.36389 -1281.87 58.1724 0.977618 58.1724 -1383.78 GPRESSURE: 3876 -1332.25 10.5796 -4.70328 11.6047 -1284.05 57.0983 5.77251 60.9886 -1391.71 ENERGY: 3876 3223.4195 4105.6056 5656.3569 12.8349 -111211.4702 6696.2859 0.0000 0.0000 0.0000 -91516.9673 0.0000 -91516.9673 -91516.9673 0.0000 -1330.9523 -1336.0034 389376.0663 -1330.9523 -1336.0034 LINE MINIMIZER BRACKET: DX 0.000549787 0.00109957 DU -0.177892 3.00209 DUDX -1510.91 628.948 4940.95 PRESSURE: 3877 -1323.55 13.8496 -3.89617 13.8496 -1276.71 58.3915 -3.89617 58.3915 -1379.64 GPRESSURE: 3877 -1327.45 14.4414 -8.21353 14.93 -1276.33 59.0096 -0.358538 62.1663 -1382.93 ENERGY: 3877 3221.2111 4106.3217 5656.3907 12.7442 -111210.9446 6694.2164 0.0000 0.0000 0.0000 -91520.0605 0.0000 -91520.0605 -91520.0605 0.0000 -1326.6347 -1328.9050 389376.0663 -1326.6347 -1328.9050 LINE MINIMIZER BRACKET: DX 0.000368274 0.000181513 DU -0.269003 0.0911114 DUDX -1510.91 -78.648 628.948 PRESSURE: 3878 -1323.57 13.7819 -3.82855 13.7819 -1276.76 58.3936 -3.82855 58.3936 -1379.67 GPRESSURE: 3878 -1327.51 14.3816 -8.16609 14.8783 -1276.43 58.987 -0.273313 62.1542 -1383.06 ENERGY: 3878 3221.2081 4106.3032 5656.3900 12.7454 -111210.9481 6694.2438 0.0000 0.0000 0.0000 -91520.0577 0.0000 -91520.0577 -91520.0577 0.0000 -1326.6639 -1328.9989 389376.0663 -1326.6639 -1328.9989 LINE MINIMIZER BRACKET: DX 0.000368274 1.81513e-05 DU -0.269003 0.00285949 DUDX -1510.91 -78.648 -7.98984 PRESSURE: 3879 -1323.55 13.8496 -3.89617 13.8496 -1276.71 58.3915 -3.89617 58.3915 -1379.64 GPRESSURE: 3879 -1327.45 14.4414 -8.21353 14.93 -1276.33 59.0096 -0.358538 62.1663 -1382.93 ENERGY: 3879 3221.2111 4106.3217 5656.3907 12.7442 -111210.9446 6694.2164 0.0000 0.0000 0.0000 -91520.0605 0.0000 -91520.0605 -91520.0605 0.0000 -1326.6347 -1328.9050 389376.0663 -1326.6347 -1328.9050 LINE MINIMIZER REDUCING GRADIENT FROM 3033.76 TO 3.03376 PRESSURE: 3880 -1322.39 14.6754 -6.17239 14.6754 -1275.7 59.4556 -6.17239 59.4556 -1379.49 GPRESSURE: 3880 -1322.46 14.799 -9.98454 15.4299 -1273.66 59.8245 -2.60186 62.2314 -1379.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3880 3221.9337 4106.1740 5656.4318 12.7424 -111213.3577 6694.6599 0.0000 0.0000 0.0000 -91521.4160 0.0000 -91521.4160 -91521.4160 0.0000 -1325.8617 -1325.0915 389376.0663 -1325.8617 -1325.0915 PRESSURE: 3881 -1321.99 15.5522 -8.41819 15.5522 -1275.24 60.4865 -8.41819 60.4865 -1379.96 GPRESSURE: 3881 -1317.65 15.2149 -11.7248 15.9874 -1271 60.6211 -4.81413 62.2781 -1375.43 ENERGY: 3881 3223.3431 4106.2081 5656.4782 12.7424 -111215.8066 6695.1429 0.0000 0.0000 0.0000 -91521.8918 0.0000 -91521.8918 -91521.8918 0.0000 -1325.7285 -1321.3595 389376.0663 -1325.7285 -1321.3595 PRESSURE: 3882 -1323.03 17.1543 -12.8856 17.1543 -1276.21 62.5648 -12.8856 62.5648 -1382.64 GPRESSURE: 3882 -1308.15 15.9142 -15.1613 16.9768 -1265.99 62.2393 -9.20183 62.4169 -1368.02 ENERGY: 3882 3228.2259 4106.8218 5656.5870 12.7479 -111220.7244 6696.2330 0.0000 0.0000 0.0000 -91520.1087 0.0000 -91520.1087 -91520.1087 0.0000 -1327.2946 -1314.0556 389376.0663 -1327.2946 -1314.0556 LINE MINIMIZER BRACKET: DX 0.000606354 0.00121271 DU -0.475857 1.7831 DUDX -1527.75 -17.8376 3017.57 PRESSURE: 3883 -1322.01 15.7254 -8.85017 15.7254 -1275.24 60.6913 -8.85017 60.6913 -1380.17 GPRESSURE: 3883 -1316.73 15.2961 -12.0542 16.0983 -1270.5 60.779 -5.23976 62.2884 -1374.73 ENERGY: 3883 3223.7075 4106.2368 5656.4881 12.7426 -111216.3297 6695.2444 0.0000 0.0000 0.0000 -91521.9104 0.0000 -91521.9104 -91521.9104 0.0000 -1325.8075 -1320.6521 389376.0663 -1325.8075 -1320.6521 LINE MINIMIZER BRACKET: DX 0.000121271 0.00109144 DU -0.0185483 1.80165 DUDX -17.8376 284.654 3017.57 PRESSURE: 3884 -1322 15.663 -8.7001 15.663 -1275.23 60.6158 -8.7001 60.6158 -1380.09 GPRESSURE: 3884 -1317.03 15.2621 -11.9373 16.0565 -1270.66 60.7198 -5.09216 62.2767 -1374.94 ENERGY: 3884 3223.5860 4106.2267 5656.4849 12.7425 -111216.1524 6695.2112 0.0000 0.0000 0.0000 -91521.9012 0.0000 -91521.9012 -91521.9012 0.0000 -1325.7720 -1320.8748 389376.0663 -1325.7720 -1320.8748 LINE MINIMIZER BRACKET: DX 3.94424e-05 0.00109144 DU -0.00918133 1.80165 DUDX 186.25 284.654 3017.57 PRESSURE: 3885 -1322.01 15.7254 -8.85017 15.7254 -1275.24 60.6913 -8.85017 60.6913 -1380.17 GPRESSURE: 3885 -1316.73 15.2961 -12.0542 16.0983 -1270.5 60.779 -5.23976 62.2884 -1374.73 ENERGY: 3885 3223.7075 4106.2368 5656.4881 12.7426 -111216.3297 6695.2444 0.0000 0.0000 0.0000 -91521.9104 0.0000 -91521.9104 -91521.9104 0.0000 -1325.8075 -1320.6521 389376.0663 -1325.8075 -1320.6521 LINE MINIMIZER REDUCING GRADIENT FROM 3089.76 TO 3.08976 PRESSURE: 3886 -1324.77 16.9489 -7.93498 16.9489 -1275.72 61.9813 -7.93498 61.9813 -1381.75 GPRESSURE: 3886 -1319.28 16.0902 -11.4966 16.9384 -1271.78 61.9619 -5.2214 63.3281 -1373.53 ENERGY: 3886 3224.4307 4105.9716 5656.4915 12.7065 -111218.8470 6696.0780 0.0000 0.0000 0.0000 -91523.1687 0.0000 -91523.1687 -91523.1687 0.0000 -1327.4139 -1321.5308 389376.0663 -1327.4139 -1321.5308 PRESSURE: 3887 -1328.28 18.2106 -7.06024 18.2106 -1276.89 63.2158 -7.06024 63.2158 -1383.97 GPRESSURE: 3887 -1321.95 16.9316 -10.9803 17.8259 -1273.14 63.0919 -5.2383 64.3162 -1372.38 ENERGY: 3887 3225.8290 4105.9133 5656.5010 12.6748 -111221.3853 6696.9508 0.0000 0.0000 0.0000 -91523.5165 0.0000 -91523.5165 -91523.5165 0.0000 -1329.7148 -1322.4875 389376.0663 -1329.7148 -1322.4875 PRESSURE: 3888 -1337.38 20.7619 -5.30282 20.7619 -1281.19 65.8652 -5.30282 65.8652 -1390.16 GPRESSURE: 3888 -1327.45 18.6751 -9.89548 19.6672 -1276.01 65.5536 -5.23115 66.4998 -1369.98 ENERGY: 3888 3230.6552 4106.4163 5656.5384 12.6250 -111226.3711 6698.8199 0.0000 0.0000 0.0000 -91521.3163 0.0000 -91521.3163 -91521.3163 0.0000 -1336.2432 -1324.4827 389376.0663 -1336.2432 -1324.4827 LINE MINIMIZER BRACKET: DX 0.000558788 0.00111758 DU -0.347783 2.20021 DUDX -1426.01 241.886 3596.9 PRESSURE: 3889 -1327.76 18.0494 -7.16744 18.0494 -1276.69 63.0638 -7.16744 63.0638 -1383.63 GPRESSURE: 3889 -1321.58 16.8305 -11.0394 17.7165 -1272.95 62.9545 -5.2201 64.1972 -1372.54 ENERGY: 3889 3225.5926 4105.9090 5656.4993 12.6789 -111221.0396 6696.8262 0.0000 0.0000 0.0000 -91523.5335 0.0000 -91523.5335 -91523.5335 0.0000 -1329.3618 -1322.3586 389376.0663 -1329.3618 -1322.3586 LINE MINIMIZER BRACKET: DX 0.000480594 7.81946e-05 DU -0.364727 0.0169443 DUDX -1426.01 8.28283 241.886 PRESSURE: 3890 -1327.43 17.9458 -7.24217 17.9458 -1276.54 62.948 -7.24217 62.948 -1383.41 GPRESSURE: 3890 -1321.33 16.762 -11.0847 17.6452 -1272.8 62.8477 -5.21923 64.1031 -1372.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3890 3225.4540 4105.9084 5656.4983 12.6815 -111220.8001 6696.7501 0.0000 0.0000 0.0000 -91523.5078 0.0000 -91523.5078 -91523.5078 0.0000 -1329.1245 -1322.2540 389376.0663 -1329.1245 -1322.2540 LINE MINIMIZER BRACKET: DX 4.80594e-05 7.81946e-05 DU -0.0256551 0.0169443 DUDX -135.321 8.28283 241.886 PRESSURE: 3891 -1327.73 18.0423 -7.17627 18.0423 -1276.68 63.0497 -7.17627 63.0497 -1383.61 GPRESSURE: 3891 -1321.55 16.8271 -11.0453 17.713 -1272.94 62.9412 -5.22135 64.1853 -1372.55 ENERGY: 3891 3225.5786 4105.9089 5656.4992 12.6792 -111221.0176 6696.8186 0.0000 0.0000 0.0000 -91523.5331 0.0000 -91523.5331 -91523.5331 0.0000 -1329.3397 -1322.3499 389376.0663 -1329.3397 -1322.3499 LINE MINIMIZER BRACKET: DX 4.80594e-06 7.81946e-05 DU -0.000342728 0.0169443 DUDX -6.09621 8.28283 241.886 PRESSURE: 3892 -1327.76 18.0483 -7.16821 18.0483 -1276.69 63.0627 -7.16821 63.0627 -1383.63 GPRESSURE: 3892 -1321.58 16.8298 -11.0399 17.7158 -1272.95 62.9534 -5.22012 64.1963 -1372.54 ENERGY: 3892 3225.5912 4105.9090 5656.4993 12.6790 -111221.0374 6696.8255 0.0000 0.0000 0.0000 -91523.5335 0.0000 -91523.5335 -91523.5335 0.0000 -1329.3596 -1322.3578 389376.0663 -1329.3596 -1322.3578 LINE MINIMIZER BRACKET: DX 4.32534e-06 4.80594e-07 DU -0.000351763 9.03524e-06 DUDX -6.09621 6.8463 8.28283 PRESSURE: 3893 -1327.75 18.047 -7.16912 18.047 -1276.69 63.0619 -7.16912 63.0619 -1383.63 GPRESSURE: 3893 -1321.57 16.8288 -11.0405 17.7148 -1272.95 62.9527 -5.2203 64.1957 -1372.54 ENERGY: 3893 3225.5900 4105.9090 5656.4993 12.6790 -111221.0352 6696.8248 0.0000 0.0000 0.0000 -91523.5332 0.0000 -91523.5332 -91523.5332 0.0000 -1329.3574 -1322.3568 389376.0663 -1329.3574 -1322.3568 LINE MINIMIZER BRACKET: DX 4.32534e-07 4.80594e-07 DU -0.000237588 9.03524e-06 DUDX 5.55436 6.8463 8.28283 PRESSURE: 3894 -1327.76 18.0483 -7.1682 18.0483 -1276.69 63.0627 -7.1682 63.0627 -1383.63 GPRESSURE: 3894 -1321.58 16.8298 -11.0399 17.7158 -1272.95 62.9534 -5.22011 64.1963 -1372.54 ENERGY: 3894 3225.5912 4105.9090 5656.4993 12.6790 -111221.0374 6696.8255 0.0000 0.0000 0.0000 -91523.5335 0.0000 -91523.5335 -91523.5335 0.0000 -1329.3596 -1322.3578 389376.0663 -1329.3596 -1322.3578 LINE MINIMIZER REDUCING GRADIENT FROM 3049.42 TO 3.04942 PRESSURE: 3895 -1320.97 18.4394 -5.326 18.4394 -1271.42 62.2596 -5.326 62.2596 -1378.15 GPRESSURE: 3895 -1318.81 18.4249 -9.75621 18.8666 -1271.57 62.133 -3.71056 63.8021 -1371.04 ENERGY: 3895 3224.3211 4105.4985 5656.4741 12.6540 -111220.9913 6697.2831 0.0000 0.0000 0.0000 -91524.7605 0.0000 -91524.7605 -91524.7605 0.0000 -1323.5143 -1320.4735 389376.0663 -1323.5143 -1320.4735 PRESSURE: 3896 -1314.76 18.8159 -3.51279 18.8159 -1266.66 61.4746 -3.51279 61.4746 -1373.15 GPRESSURE: 3896 -1316.03 20.0185 -8.49213 20.0168 -1270.13 61.3318 -2.22729 63.4277 -1369.46 ENERGY: 3896 3223.8672 4105.3484 5656.4550 12.6343 -111220.8311 6697.7768 0.0000 0.0000 0.0000 -91524.7495 0.0000 -91524.7495 -91524.7495 0.0000 -1318.1894 -1318.5407 389376.0663 -1318.1894 -1318.5407 LINE MINIMIZER BRACKET: DX 0.00058636 0.00058636 DU -1.22701 0.0110072 DUDX -3049.42 -1135.96 780.113 PRESSURE: 3897 -1317.82 18.5956 -4.42924 18.5956 -1269 61.8946 -4.42924 61.8946 -1375.62 GPRESSURE: 3897 -1317.42 19.1791 -9.12839 19.4029 -1270.85 61.7593 -2.97725 63.6373 -1370.25 ENERGY: 3897 3223.9959 4105.3921 5656.4640 12.6436 -111220.9053 6697.5214 0.0000 0.0000 0.0000 -91524.8884 0.0000 -91524.8884 -91524.8884 0.0000 -1320.8087 -1319.5071 389376.0663 -1320.8087 -1319.5071 LINE MINIMIZER BRACKET: DX 0.000288414 0.000297946 DU -0.127894 0.138901 DUDX -1135.96 -193.975 780.113 PRESSURE: 3898 -1317.34 18.6307 -4.30024 18.6307 -1268.63 61.8477 -4.30024 61.8477 -1375.22 GPRESSURE: 3898 -1317.2 19.305 -9.04134 19.4958 -1270.73 61.7124 -2.87256 63.6224 -1370.11 ENERGY: 3898 3223.9638 4105.3815 5656.4625 12.6421 -111220.8755 6697.5583 0.0000 0.0000 0.0000 -91524.8673 0.0000 -91524.8673 -91524.8673 0.0000 -1320.3949 -1319.3464 389376.0663 -1320.3949 -1319.3464 LINE MINIMIZER BRACKET: DX 0.000288414 4.37722e-05 DU -0.127894 0.0210966 DUDX -1135.96 -193.975 -50.8969 PRESSURE: 3899 -1317.82 18.5956 -4.42924 18.5956 -1269 61.8946 -4.42924 61.8946 -1375.62 GPRESSURE: 3899 -1317.42 19.1791 -9.12838 19.4029 -1270.85 61.7593 -2.97725 63.6373 -1370.25 ENERGY: 3899 3223.9959 4105.3921 5656.4640 12.6436 -111220.9053 6697.5214 0.0000 0.0000 0.0000 -91524.8884 0.0000 -91524.8884 -91524.8884 0.0000 -1320.8087 -1319.5071 389376.0663 -1320.8087 -1319.5071 LINE MINIMIZER REDUCING GRADIENT FROM 2604.55 TO 2.60455 PRESSURE: 3900 -1315.6 18.6527 -5.33645 18.6527 -1266.33 62.3785 -5.33645 62.3785 -1373.41 GPRESSURE: 3900 -1316.37 19.008 -9.64473 19.0483 -1270.06 62.16 -3.36769 63.9089 -1369.97 TIMING: 3900 CPU: 636.465, 0.160874/step Wall: 636.465, 0.160874/step, 0.00446873 hours remaining, 2581.699219 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: 3900 3223.1468 4105.5499 5656.4664 12.6453 -111220.9814 6697.5961 0.0000 0.0000 0.0000 -91525.5769 0.0000 -91525.5769 -91525.5769 0.0000 -1318.4467 -1318.8006 389376.0663 -1318.4467 -1318.8006 PRESSURE: 3901 -1313.65 18.6908 -6.25808 18.6908 -1263.9 62.8674 -6.25808 62.8674 -1371.45 GPRESSURE: 3901 -1315.46 18.8191 -10.1762 18.6808 -1269.4 62.5641 -3.77447 64.1877 -1369.82 ENERGY: 3901 3222.4444 4105.7632 5656.4701 12.6479 -111221.1811 6697.6782 0.0000 0.0000 0.0000 -91526.1773 0.0000 -91526.1773 -91526.1773 0.0000 -1316.3347 -1318.2263 389376.0663 -1316.3347 -1318.2263 PRESSURE: 3902 -1309.98 18.6717 -8.03084 18.6717 -1259.29 63.8072 -8.03084 63.8072 -1367.84 GPRESSURE: 3902 -1313.53 18.354 -11.1765 17.8588 -1267.97 63.3402 -4.52526 64.7035 -1369.49 ENERGY: 3902 3221.4798 4106.3559 5656.4814 12.6554 -111221.4587 6697.8647 0.0000 0.0000 0.0000 -91526.6216 0.0000 -91526.6216 -91526.6216 0.0000 -1312.3724 -1316.9985 389376.0663 -1312.3724 -1316.9985 PRESSURE: 3903 -1304.3 18.6488 -11.5202 18.6488 -1251.41 65.8245 -11.5202 65.8245 -1361.89 GPRESSURE: 3903 -1309.88 17.4796 -13.1334 16.2704 -1265.11 65.0412 -5.98267 65.8836 -1368.74 ENERGY: 3903 3221.3109 4108.2054 5656.5193 12.6802 -111221.9034 6698.3290 0.0000 0.0000 0.0000 -91524.8587 0.0000 -91524.8587 -91524.8587 0.0000 -1305.8658 -1314.5781 389376.0663 -1305.8658 -1314.5781 LINE MINIMIZER BRACKET: DX 0.000644559 0.00128912 DU -0.444279 1.76287 DUDX -1293.7 16.8657 2641.3 PRESSURE: 3904 -1310.31 18.6584 -7.85875 18.6584 -1259.72 63.7173 -7.85875 63.7173 -1368.16 GPRESSURE: 3904 -1313.71 18.3865 -11.0832 17.9246 -1268.1 63.2668 -4.45422 64.6553 -1369.5 ENERGY: 3904 3221.5498 4106.2866 5656.4801 12.6545 -111221.4139 6697.8447 0.0000 0.0000 0.0000 -91526.5982 0.0000 -91526.5982 -91526.5982 0.0000 -1312.7288 -1317.1019 389376.0663 -1312.7288 -1317.1019 LINE MINIMIZER BRACKET: DX 6.44559e-05 0.00128912 DU -0.0233789 1.76287 DUDX -114.241 16.8657 2641.3 PRESSURE: 3905 -1310.02 18.6735 -8.01248 18.6735 -1259.34 63.7989 -8.01248 63.7989 -1367.88 GPRESSURE: 3905 -1313.55 18.3605 -11.166 17.8683 -1267.99 63.3335 -4.51704 64.6995 -1369.5 ENERGY: 3905 3221.4865 4106.3489 5656.4813 12.6553 -111221.4577 6697.8627 0.0000 0.0000 0.0000 -91526.6231 0.0000 -91526.6231 -91526.6231 0.0000 -1312.4113 -1317.0123 389376.0663 -1312.4113 -1317.0123 LINE MINIMIZER BRACKET: DX 5.80103e-05 6.44559e-06 DU -0.0249535 0.00157466 DUDX -114.241 3.75472 16.8657 PRESSURE: 3906 -1310.04 18.6732 -7.99193 18.6732 -1259.37 63.7917 -7.99193 63.7917 -1367.91 GPRESSURE: 3906 -1313.56 18.3643 -11.1526 17.8754 -1267.99 63.3277 -4.50588 64.6962 -1369.5 ENERGY: 3906 3221.4926 4106.3426 5656.4812 12.6552 -111221.4492 6697.8609 0.0000 0.0000 0.0000 -91526.6168 0.0000 -91526.6168 -91526.6168 0.0000 -1312.4387 -1317.0170 389376.0663 -1312.4387 -1317.0170 LINE MINIMIZER BRACKET: DX 5.80103e-06 6.44559e-06 DU -0.00636788 0.00157466 DUDX -8.04842 3.75472 16.8657 PRESSURE: 3907 -1310.02 18.6735 -8.01088 18.6735 -1259.34 63.798 -8.01088 63.798 -1367.88 GPRESSURE: 3907 -1313.55 18.3609 -11.1651 17.869 -1267.99 63.3327 -4.51638 64.699 -1369.5 ENERGY: 3907 3221.4871 4106.3482 5656.4813 12.6553 -111221.4576 6697.8625 0.0000 0.0000 0.0000 -91526.6232 0.0000 -91526.6232 -91526.6232 0.0000 -1312.4147 -1317.0134 389376.0663 -1312.4147 -1317.0134 LINE MINIMIZER BRACKET: DX 5.22093e-06 5.80103e-07 DU -0.00641291 4.50343e-05 DUDX -8.04842 2.57496 3.75472 LINE MINIMIZER REDUCING GRADIENT FROM 2665.57 TO 2.66557 PRESSURE: 3908 -1314.26 19.2705 -6.39777 19.2705 -1265.06 64.59 -6.39777 64.59 -1370.55 GPRESSURE: 3908 -1313.96 18.0548 -8.89492 18.3294 -1270.24 63.4028 -2.96718 64.4185 -1370.35 ENERGY: 3908 3222.1304 4107.3754 5656.4857 12.6570 -111224.8589 6698.3953 0.0000 0.0000 0.0000 -91527.8151 0.0000 -91527.8151 -91527.8151 0.0000 -1316.6248 -1318.1834 389376.0663 -1316.6248 -1318.1834 PRESSURE: 3909 -1319.15 19.8301 -4.71811 19.8301 -1271.32 65.3517 -4.71811 65.3517 -1373.73 GPRESSURE: 3909 -1314.5 17.7252 -6.55207 18.768 -1272.55 63.4452 -1.35539 64.1126 -1371.25 ENERGY: 3909 3223.3368 4108.5789 5656.4946 12.6609 -111228.2923 6698.9615 0.0000 0.0000 0.0000 -91528.2595 0.0000 -91528.2595 -91528.2595 0.0000 -1321.3978 -1319.4310 389376.0663 -1321.3978 -1319.4310 PRESSURE: 3910 -1330.43 20.8517 -1.42095 20.8517 -1285.44 66.8294 -1.42095 66.8294 -1381.71 GPRESSURE: 3910 -1315.57 17.007 -1.94433 19.5769 -1277.33 63.4847 1.80123 63.4593 -1373.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3910 3227.4413 4111.5145 5656.5261 12.6752 -111235.1504 6700.1968 0.0000 0.0000 0.0000 -91526.7965 0.0000 -91526.7965 -91526.7965 0.0000 -1332.5269 -1322.0428 389376.0663 -1332.5269 -1322.0428 LINE MINIMIZER BRACKET: DX 0.000607523 0.00121505 DU -0.444446 1.46305 DUDX -1388.49 -109.845 2454.22 PRESSURE: 3911 -1320.15 19.9396 -4.35267 19.9396 -1272.63 65.5149 -4.35267 65.5149 -1374.45 GPRESSURE: 3911 -1314.57 17.6564 -6.05465 18.8541 -1273.02 63.4656 -1.0017 64.0638 -1371.45 ENERGY: 3911 3223.6456 4108.8407 5656.4970 12.6619 -111228.9749 6699.0789 0.0000 0.0000 0.0000 -91528.2507 0.0000 -91528.2507 -91528.2507 0.0000 -1322.4120 -1319.6814 389376.0663 -1322.4120 -1319.6814 LINE MINIMIZER BRACKET: DX 0.000607523 0.000121505 DU -0.444446 0.00881299 DUDX -1388.49 -109.845 146.131 PRESSURE: 3912 -1319.45 19.8711 -4.62273 19.8711 -1271.72 65.4004 -4.62273 65.4004 -1373.94 GPRESSURE: 3912 -1314.52 17.7134 -6.41786 18.8016 -1272.7 63.4513 -1.26404 64.0969 -1371.3 ENERGY: 3912 3223.4274 4108.6570 5656.4953 12.6612 -111228.5006 6698.9967 0.0000 0.0000 0.0000 -91528.2630 0.0000 -91528.2630 -91528.2630 0.0000 -1321.7038 -1319.5092 389376.0663 -1321.7038 -1319.5092 LINE MINIMIZER BRACKET: DX 3.65909e-05 8.49137e-05 DU -0.00344402 0.012257 DUDX -109.845 -32.7612 146.131 PRESSURE: 3913 -1319.52 19.8808 -4.59467 19.8808 -1271.82 65.412 -4.59467 65.412 -1373.99 GPRESSURE: 3913 -1314.53 17.7107 -6.38022 18.8095 -1272.73 63.4533 -1.23681 64.094 -1371.32 ENERGY: 3913 3223.4487 4108.6752 5656.4955 12.6613 -111228.5485 6699.0049 0.0000 0.0000 0.0000 -91528.2629 0.0000 -91528.2629 -91528.2629 0.0000 -1321.7746 -1319.5270 389376.0663 -1321.7746 -1319.5270 LINE MINIMIZER BRACKET: DX 3.65909e-05 8.49137e-06 DU -0.00344402 0.0001065 DUDX -109.845 -32.7612 -14.8735 PRESSURE: 3914 -1319.45 19.8711 -4.62273 19.8711 -1271.72 65.4004 -4.62273 65.4004 -1373.94 GPRESSURE: 3914 -1314.52 17.7134 -6.41786 18.8016 -1272.7 63.4513 -1.26404 64.0969 -1371.3 ENERGY: 3914 3223.4274 4108.6570 5656.4953 12.6612 -111228.5007 6698.9967 0.0000 0.0000 0.0000 -91528.2630 0.0000 -91528.2630 -91528.2630 0.0000 -1321.7038 -1319.5092 389376.0663 -1321.7038 -1319.5092 LINE MINIMIZER REDUCING GRADIENT FROM 3366.32 TO 3.36632 PRESSURE: 3915 -1320.07 22.0874 -6.77362 22.0874 -1273.47 64.2921 -6.77362 64.2921 -1373.92 GPRESSURE: 3915 -1313.54 19.6199 -8.49419 21.0286 -1271.03 61.7945 -4.76668 62.758 -1369.74 ENERGY: 3915 3224.0604 4109.4762 5656.4719 12.6394 -111231.7460 6699.5151 0.0000 0.0000 0.0000 -91529.5830 0.0000 -91529.5830 -91529.5830 0.0000 -1322.4827 -1318.1034 389376.0663 -1322.4827 -1318.1034 PRESSURE: 3916 -1321.37 24.2294 -8.94843 24.2294 -1275.82 63.173 -8.94843 63.173 -1374.54 GPRESSURE: 3916 -1312.63 21.4642 -10.6022 23.1928 -1269.37 60.1348 -8.31477 61.4134 -1368.24 ENERGY: 3916 3225.3864 4110.4764 5656.4543 12.6208 -111234.9816 6700.0731 0.0000 0.0000 0.0000 -91529.9706 0.0000 -91529.9706 -91529.9706 0.0000 -1323.9082 -1316.7438 389376.0663 -1323.9082 -1316.7438 PRESSURE: 3917 -1326.2 28.5977 -13.1559 28.5977 -1282.6 61.0921 -13.1559 61.0921 -1377.81 GPRESSURE: 3917 -1311.17 25.2637 -14.7015 27.6417 -1266.33 56.9938 -15.2904 58.9066 -1365.49 ENERGY: 3917 3230.1211 4113.0189 5656.4367 12.5936 -111241.5988 6701.3117 0.0000 0.0000 0.0000 -91528.1169 0.0000 -91528.1169 -91528.1169 0.0000 -1328.8700 -1314.3289 389376.0663 -1328.8700 -1314.3289 LINE MINIMIZER BRACKET: DX 0.000540362 0.00108072 DU -0.387523 1.85368 DUDX -1671.05 26.8981 3432.09 PRESSURE: 3918 -1321.21 24.0173 -8.74899 24.0173 -1275.56 63.2863 -8.74899 63.2863 -1374.46 GPRESSURE: 3918 -1312.72 21.2828 -10.4109 22.9783 -1269.53 60.3021 -7.97751 61.5489 -1368.4 ENERGY: 3918 3225.2226 4110.3682 5656.4558 12.6225 -111234.6647 6700.0155 0.0000 0.0000 0.0000 -91529.9800 0.0000 -91529.9800 -91529.9800 0.0000 -1323.7427 -1316.8837 389376.0663 -1323.7427 -1316.8837 LINE MINIMIZER BRACKET: DX 0.000486326 5.40362e-05 DU -0.396933 0.00941013 DUDX -1671.05 -143.055 26.8981 PRESSURE: 3919 -1321.25 24.0566 -8.78957 24.0566 -1275.63 63.2576 -8.78957 63.2576 -1374.48 GPRESSURE: 3919 -1312.7 21.3145 -10.4495 23.0182 -1269.51 60.2613 -8.04916 61.5152 -1368.36 ENERGY: 3919 3225.2589 4110.3925 5656.4555 12.6221 -111234.7421 6700.0285 0.0000 0.0000 0.0000 -91529.9846 0.0000 -91529.9846 -91529.9846 0.0000 -1323.7854 -1316.8579 389376.0663 -1323.7854 -1316.8579 LINE MINIMIZER BRACKET: DX 1.2185e-05 4.18512e-05 DU -0.0046195 0.0140296 DUDX -143.055 -104.693 26.8981 PRESSURE: 3920 -1321.25 24.0825 -8.8032 24.0825 -1275.65 63.2468 -8.8032 63.2468 -1374.48 GPRESSURE: 3920 -1312.68 21.3377 -10.4626 23.0444 -1269.49 60.2452 -8.07554 61.5022 -1368.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3920 3225.2739 4110.4024 5656.4553 12.6220 -111234.7640 6700.0338 0.0000 0.0000 0.0000 -91529.9766 0.0000 -91529.9766 -91529.9766 0.0000 -1323.7932 -1316.8377 389376.0663 -1323.7932 -1316.8377 LINE MINIMIZER BRACKET: DX 1.2185e-05 4.97994e-06 DU -0.0046195 0.00797322 DUDX -143.055 -104.693 -89.0306 PRESSURE: 3921 -1321.25 24.0566 -8.78957 24.0566 -1275.63 63.2576 -8.78957 63.2576 -1374.48 GPRESSURE: 3921 -1312.7 21.3145 -10.4495 23.0182 -1269.51 60.2613 -8.04916 61.5152 -1368.36 ENERGY: 3921 3225.2589 4110.3925 5656.4555 12.6221 -111234.7421 6700.0285 0.0000 0.0000 0.0000 -91529.9846 0.0000 -91529.9846 -91529.9846 0.0000 -1323.7854 -1316.8579 389376.0663 -1323.7854 -1316.8579 LINE MINIMIZER REDUCING GRADIENT FROM 3348.43 TO 3.34843 PRESSURE: 3922 -1320.84 23.5903 -8.30586 23.5903 -1273.43 63.0589 -8.30586 63.0589 -1374.5 GPRESSURE: 3922 -1317.23 21.8874 -10.0199 22.6215 -1270.22 61.0941 -8.45041 62.4241 -1370.74 ENERGY: 3922 3223.8844 4110.4174 5656.4394 12.6055 -111235.0832 6700.4394 0.0000 0.0000 0.0000 -91531.2971 0.0000 -91531.2971 -91531.2971 0.0000 -1322.9243 -1319.3958 389376.0663 -1322.9243 -1319.3958 PRESSURE: 3923 -1321.16 23.0327 -7.85465 23.0327 -1271.98 62.9333 -7.85465 62.9333 -1375.13 GPRESSURE: 3923 -1321.87 22.3712 -9.61988 22.1436 -1271.1 62.0088 -8.89226 63.4027 -1373.15 ENERGY: 3923 3223.2514 4110.6367 5656.4293 12.5928 -111235.4715 6700.8914 0.0000 0.0000 0.0000 -91531.6699 0.0000 -91531.6699 -91531.6699 0.0000 -1322.7554 -1322.0388 389376.0663 -1322.7554 -1322.0388 PRESSURE: 3924 -1323.76 21.9256 -6.91505 21.9256 -1270.71 62.6823 -6.91505 62.6823 -1378.3 GPRESSURE: 3924 -1331.32 23.3754 -8.78023 21.2357 -1272.74 63.8426 -9.73431 65.3761 -1378.12 ENERGY: 3924 3224.2100 4111.6586 5656.4269 12.5795 -111236.1538 6701.9228 0.0000 0.0000 0.0000 -91529.3561 0.0000 -91529.3561 -91529.3561 0.0000 -1324.2560 -1327.3935 389376.0663 -1324.2560 -1327.3935 LINE MINIMIZER BRACKET: DX 0.000544138 0.00108828 DU -0.372804 2.31382 DUDX -1552.53 244.429 3845.65 PRESSURE: 3925 -1321.04 23.1034 -7.89741 23.1034 -1272.11 62.9405 -7.89741 62.9405 -1375.02 GPRESSURE: 3925 -1321.22 22.3039 -9.65649 22.2016 -1270.96 61.8793 -8.81809 63.2641 -1372.83 ENERGY: 3925 3223.2923 4110.5968 5656.4303 12.5943 -111235.4022 6700.8295 0.0000 0.0000 0.0000 -91531.6590 0.0000 -91531.6590 -91531.6590 0.0000 -1322.7227 -1321.6710 389376.0663 -1322.7227 -1321.6710 LINE MINIMIZER BRACKET: DX 7.15411e-05 0.00108828 DU -0.0108971 2.31382 DUDX 8.04816 244.429 3845.65 PRESSURE: 3926 -1321.16 23.0327 -7.85465 23.0327 -1271.98 62.9333 -7.85465 62.9333 -1375.13 GPRESSURE: 3926 -1321.87 22.3712 -9.61989 22.1436 -1271.1 62.0088 -8.89226 63.4027 -1373.15 ENERGY: 3926 3223.2514 4110.6367 5656.4293 12.5928 -111235.4715 6700.8914 0.0000 0.0000 0.0000 -91531.6699 0.0000 -91531.6699 -91531.6699 0.0000 -1322.7554 -1322.0388 389376.0663 -1322.7554 -1322.0388 LINE MINIMIZER REDUCING GRADIENT FROM 3187.54 TO 3.18754 PRESSURE: 3927 -1313.78 22.7326 -6.79451 22.7326 -1266.47 62.5788 -6.79451 62.5788 -1372.02 GPRESSURE: 3927 -1316.9 23.2724 -8.48409 22.4261 -1269.01 62.7408 -8.19464 63.7308 -1372.72 ENERGY: 3927 3221.8711 4109.8641 5656.4256 12.5903 -111234.9788 6701.2865 0.0000 0.0000 0.0000 -91532.9412 0.0000 -91532.9412 -91532.9412 0.0000 -1317.4228 -1319.5437 389376.0663 -1317.4228 -1319.5437 PRESSURE: 3928 -1306.99 22.4353 -5.78348 22.4353 -1261.52 62.2846 -5.78348 62.2846 -1369.44 GPRESSURE: 3928 -1311.91 24.1795 -7.39979 22.7162 -1266.88 63.5365 -7.55503 64.1278 -1372.23 ENERGY: 3928 3221.0756 4109.2565 5656.4273 12.5907 -111234.4061 6701.7208 0.0000 0.0000 0.0000 -91533.3351 0.0000 -91533.3351 -91533.3351 0.0000 -1312.6486 -1317.0072 389376.0663 -1312.6486 -1317.0072 PRESSURE: 3929 -1295.75 21.681 -3.5993 21.681 -1253.6 61.5962 -3.5993 61.5962 -1366.22 GPRESSURE: 3929 -1302.45 25.8631 -5.06757 23.1702 -1262.84 65.0475 -6.12616 64.8398 -1371.38 ENERGY: 3929 3221.2401 4108.5371 5656.4471 12.6005 -111233.4385 6702.7119 0.0000 0.0000 0.0000 -91531.9018 0.0000 -91531.9018 -91531.9018 0.0000 -1305.1867 -1312.2205 389376.0663 -1305.1867 -1312.2205 LINE MINIMIZER BRACKET: DX 0.000524174 0.00104835 DU -0.393921 1.43335 DUDX -1692.33 -194.081 2813.46 PRESSURE: 3930 -1305.77 22.339 -5.59883 22.339 -1260.66 62.1984 -5.59883 62.1984 -1369.01 GPRESSURE: 3930 -1310.98 24.3266 -7.19857 22.7391 -1266.52 63.6693 -7.44347 64.1804 -1372.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3930 3220.9867 4109.1548 5656.4283 12.5912 -111234.3329 6701.8124 0.0000 0.0000 0.0000 -91533.3595 0.0000 -91533.3595 -91533.3595 0.0000 -1311.8113 -1316.5453 389376.0663 -1311.8113 -1316.5453 LINE MINIMIZER BRACKET: DX 0.000104835 0.000943513 DU -0.0243523 1.4577 DUDX -194.081 105.89 2813.46 PRESSURE: 3931 -1305.96 22.343 -5.62991 22.343 -1260.8 62.2059 -5.62991 62.2059 -1369.07 GPRESSURE: 3931 -1311.13 24.2929 -7.23208 22.7242 -1266.58 63.6422 -7.46267 64.166 -1372.15 ENERGY: 3931 3220.9991 4109.1703 5656.4281 12.5911 -111234.3494 6701.7980 0.0000 0.0000 0.0000 -91533.3628 0.0000 -91533.3628 -91533.3628 0.0000 -1311.9458 -1316.6230 389376.0663 -1311.9458 -1316.6230 LINE MINIMIZER BRACKET: DX 8.8422e-05 1.64127e-05 DU -0.0276915 0.0033392 DUDX -194.081 58.8508 105.89 PRESSURE: 3932 -1306.07 22.3502 -5.64382 22.3502 -1260.87 62.2114 -5.64382 62.2114 -1369.11 GPRESSURE: 3932 -1311.21 24.2802 -7.24732 22.7211 -1266.61 63.6289 -7.46966 64.1599 -1372.16 ENERGY: 3932 3221.0060 4109.1787 5656.4280 12.5911 -111234.3537 6701.7902 0.0000 0.0000 0.0000 -91533.3597 0.0000 -91533.3597 -91533.3597 0.0000 -1312.0138 -1316.6602 389376.0663 -1312.0138 -1316.6602 LINE MINIMIZER BRACKET: DX 8.8422e-06 1.64127e-05 DU -0.00316018 0.0033392 DUDX 33.5545 58.8508 105.89 PRESSURE: 3933 -1305.96 22.343 -5.62991 22.343 -1260.8 62.2059 -5.62991 62.2059 -1369.07 GPRESSURE: 3933 -1311.13 24.2929 -7.23208 22.7242 -1266.58 63.6422 -7.46268 64.166 -1372.15 ENERGY: 3933 3220.9991 4109.1703 5656.4281 12.5911 -111234.3494 6701.7980 0.0000 0.0000 0.0000 -91533.3628 0.0000 -91533.3628 -91533.3628 0.0000 -1311.9458 -1316.6230 389376.0663 -1311.9458 -1316.6230 LINE MINIMIZER REDUCING GRADIENT FROM 3378.65 TO 3.37865 PRESSURE: 3934 -1312.52 22.2194 -6.15419 22.2194 -1263.27 61.8865 -6.15419 61.8865 -1368.57 GPRESSURE: 3934 -1313.71 23.2182 -7.34393 21.6224 -1267.17 62.676 -7.82138 63.2969 -1370.07 ENERGY: 3934 3221.7869 4108.7813 5656.4090 12.5983 -111236.6186 6702.4150 0.0000 0.0000 0.0000 -91534.6281 0.0000 -91534.6281 -91534.6281 0.0000 -1314.7885 -1316.9855 389376.0663 -1314.7885 -1316.9855 PRESSURE: 3935 -1319.71 22.1452 -6.645 22.1452 -1266.31 61.5716 -6.645 61.5716 -1368.75 GPRESSURE: 3935 -1316.33 22.2052 -7.41654 20.5729 -1267.73 61.73 -8.14341 62.447 -1368.08 ENERGY: 3935 3223.2927 4108.5966 5656.3957 12.6082 -111238.8720 6703.0720 0.0000 0.0000 0.0000 -91534.9069 0.0000 -91534.9069 -91534.9069 0.0000 -1318.2579 -1317.3824 389376.0663 -1318.2579 -1317.3824 PRESSURE: 3936 -1336.01 21.9612 -7.66102 21.9612 -1274.45 60.924 -7.66102 60.924 -1371.2 GPRESSURE: 3936 -1321.68 20.139 -7.57531 18.4582 -1269.14 59.8598 -8.81518 60.7681 -1364.42 ENERGY: 3936 3228.4633 4108.8394 5656.3866 12.6359 -111243.4806 6704.5127 0.0000 0.0000 0.0000 -91532.6427 0.0000 -91532.6427 -91532.6427 0.0000 -1327.2194 -1318.4104 389376.0663 -1327.2194 -1318.4104 LINE MINIMIZER BRACKET: DX 0.000521284 0.00104257 DU -0.27884 2.26421 DUDX -1546.33 290.361 3981.96 PRESSURE: 3937 -1318.38 22.1621 -6.53735 22.1621 -1265.74 61.6509 -6.53735 61.6509 -1368.65 GPRESSURE: 3937 -1315.85 22.3891 -7.3835 20.7613 -1267.64 61.9183 -8.06543 62.6196 -1368.4 ENERGY: 3937 3222.9757 4108.6143 5656.3976 12.6063 -111238.4653 6702.9534 0.0000 0.0000 0.0000 -91534.9180 0.0000 -91534.9180 -91534.9180 0.0000 -1317.5908 -1317.2973 389376.0663 -1317.5908 -1317.2973 LINE MINIMIZER BRACKET: DX 0.00042958 9.17034e-05 DU -0.289932 0.0110922 DUDX -1546.33 -33.1296 290.361 PRESSURE: 3938 -1318.53 22.1681 -6.548 22.1681 -1265.8 61.6466 -6.548 61.6466 -1368.65 GPRESSURE: 3938 -1315.91 22.3772 -7.38609 20.7488 -1267.65 61.9022 -8.07347 62.6053 -1368.36 ENERGY: 3938 3223.0087 4108.6121 5656.3974 12.6065 -111238.5068 6702.9661 0.0000 0.0000 0.0000 -91534.9160 0.0000 -91534.9160 -91534.9160 0.0000 -1317.6595 -1317.3044 389376.0663 -1317.6595 -1317.3044 LINE MINIMIZER BRACKET: DX 0.00042958 9.85839e-06 DU -0.289932 0.00196944 DUDX -1546.33 -33.1296 1.67072 LINE MINIMIZER REDUCING GRADIENT FROM 2767.16 TO 2.76716 PRESSURE: 3939 -1319.4 22.2953 -6.93323 22.2953 -1267.49 62.1555 -6.93323 62.1555 -1372.5 GPRESSURE: 3939 -1313.51 22.3464 -7.14874 20.4743 -1265.09 61.8469 -8.21332 62.8976 -1368.85 ENERGY: 3939 3224.4352 4108.2897 5656.3698 12.6333 -111241.0477 6703.2533 0.0000 0.0000 0.0000 -91536.0664 0.0000 -91536.0664 -91536.0664 0.0000 -1319.7937 -1315.8151 389376.0663 -1319.7937 -1315.8151 PRESSURE: 3940 -1320.75 22.3407 -7.35772 22.3407 -1269.63 62.6902 -7.35772 62.6902 -1377.02 GPRESSURE: 3940 -1311.11 22.2268 -6.94568 20.123 -1262.52 61.8222 -8.38978 63.231 -1369.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3940 3226.4545 4108.1611 5656.3476 12.6635 -111243.6104 6703.5753 0.0000 0.0000 0.0000 -91536.4084 0.0000 -91536.4084 -91536.4084 0.0000 -1322.4682 -1314.3862 389376.0663 -1322.4682 -1314.3862 PRESSURE: 3941 -1325.11 22.5043 -8.21203 22.5043 -1275.73 63.792 -8.21203 63.792 -1387.57 GPRESSURE: 3941 -1306.57 22.0758 -6.51853 19.5008 -1257.78 61.8483 -8.7342 63.9763 -1370.96 ENERGY: 3941 3232.2743 4108.4852 5656.3194 12.7344 -111248.8401 6704.3293 0.0000 0.0000 0.0000 -91534.6975 0.0000 -91534.6975 -91534.6975 0.0000 -1329.4729 -1311.7707 389376.0663 -1329.4729 -1311.7707 LINE MINIMIZER BRACKET: DX 0.000575073 0.00115015 DU -0.341969 1.71083 DUDX -1347.54 75.476 2933.8 PRESSURE: 3942 -1320.57 22.3255 -7.31558 22.3255 -1269.34 62.648 -7.31558 62.648 -1376.52 GPRESSURE: 3942 -1311.32 22.2276 -6.96585 20.148 -1262.73 61.8359 -8.37175 63.2082 -1369.43 ENERGY: 3942 3226.2259 4108.1652 5656.3496 12.6604 -111243.3190 6703.5415 0.0000 0.0000 0.0000 -91536.3765 0.0000 -91536.3765 -91536.3765 0.0000 -1322.1426 -1314.4926 389376.0663 -1322.1426 -1314.4926 LINE MINIMIZER BRACKET: DX 5.75073e-05 0.00115015 DU -0.0319004 1.71083 DUDX -66.9116 75.476 2933.8 PRESSURE: 3943 -1320.73 22.3362 -7.35467 22.3362 -1269.6 62.6855 -7.35467 62.6855 -1376.98 GPRESSURE: 3943 -1311.12 22.224 -6.94891 20.1222 -1262.54 61.8233 -8.38934 63.2281 -1369.52 ENERGY: 3943 3226.4313 4108.1614 5656.3478 12.6632 -111243.5813 6703.5719 0.0000 0.0000 0.0000 -91536.4056 0.0000 -91536.4056 -91536.4056 0.0000 -1322.4354 -1314.3968 389376.0663 -1322.4354 -1314.3968 LINE MINIMIZER BRACKET: DX 5.75073e-06 0.00115015 DU -0.00276782 1.71083 DUDX 61.2379 75.476 2933.8 PRESSURE: 3944 -1320.75 22.3407 -7.35772 22.3407 -1269.63 62.6902 -7.35772 62.6902 -1377.02 GPRESSURE: 3944 -1311.11 22.2268 -6.94567 20.123 -1262.52 61.8222 -8.38978 63.231 -1369.53 ENERGY: 3944 3226.4545 4108.1611 5656.3476 12.6635 -111243.6104 6703.5753 0.0000 0.0000 0.0000 -91536.4083 0.0000 -91536.4083 -91536.4083 0.0000 -1322.4682 -1314.3862 389376.0663 -1322.4682 -1314.3862 LINE MINIMIZER REDUCING GRADIENT FROM 2803.15 TO 2.80315 PRESSURE: 3945 -1316.18 21.9426 -9.54859 21.9426 -1265.76 62.319 -9.54859 62.319 -1374.38 GPRESSURE: 3945 -1310.02 22.6121 -8.78269 20.2282 -1260.89 61.7157 -10.7541 63.1658 -1367.62 ENERGY: 3945 3225.8322 4107.5964 5656.3695 12.6894 -111243.9686 6703.8888 0.0000 0.0000 0.0000 -91537.5923 0.0000 -91537.5923 -91537.5923 0.0000 -1318.7740 -1312.8420 389376.0663 -1318.7740 -1312.8420 PRESSURE: 3946 -1312.2 21.6129 -11.7457 21.6129 -1262.45 61.8952 -11.7457 61.8952 -1372.24 GPRESSURE: 3946 -1309.03 23.0564 -10.6202 20.3906 -1259.33 61.5659 -13.1242 63.0544 -1365.73 ENERGY: 3946 3225.7705 4107.1867 5656.3968 12.7191 -111244.3585 6704.2395 0.0000 0.0000 0.0000 -91538.0458 0.0000 -91538.0458 -91538.0458 0.0000 -1315.6294 -1311.3637 389376.0663 -1315.6294 -1311.3637 PRESSURE: 3947 -1305.97 20.8077 -16.1157 20.8077 -1257.16 61.157 -16.1157 61.157 -1369.61 GPRESSURE: 3947 -1307.33 23.774 -14.2525 20.5564 -1256.1 61.3974 -17.8366 62.97 -1362.17 ENERGY: 3947 3227.3296 4106.8325 5656.4675 12.7903 -111245.1649 6705.0590 0.0000 0.0000 0.0000 -91536.6860 0.0000 -91536.6860 -91536.6860 0.0000 -1310.9142 -1308.5343 389376.0663 -1310.9142 -1308.5343 LINE MINIMIZER BRACKET: DX 0.000556604 0.00111321 DU -0.453582 1.35984 DUDX -1462.03 -118.024 2580.48 PRESSURE: 3948 -1311.47 21.5416 -12.185 21.5416 -1261.83 61.7943 -12.185 61.7943 -1371.82 GPRESSURE: 3948 -1308.84 23.1394 -10.9861 20.4164 -1259.01 61.5198 -13.5985 63.0166 -1365.31 ENERGY: 3948 3225.8255 4107.1234 5656.4029 12.7256 -111244.4145 6704.3143 0.0000 0.0000 0.0000 -91538.0229 0.0000 -91538.0229 -91538.0229 0.0000 -1315.0406 -1311.0515 389376.0663 -1315.0406 -1311.0515 LINE MINIMIZER BRACKET: DX 0.000556604 0.000111321 DU -0.453582 0.0228866 DUDX -1462.03 -118.024 151.136 PRESSURE: 3949 -1312.07 21.5873 -11.8273 21.5873 -1262.33 61.8834 -11.8273 61.8834 -1372.16 GPRESSURE: 3949 -1309 23.059 -10.6885 20.382 -1259.27 61.5638 -13.2118 63.0543 -1365.66 ENERGY: 3949 3225.7789 4107.1747 5656.3979 12.7203 -111244.3717 6704.2530 0.0000 0.0000 0.0000 -91538.0469 0.0000 -91538.0469 -91538.0469 0.0000 -1315.5234 -1311.3090 389376.0663 -1315.5234 -1311.3090 LINE MINIMIZER BRACKET: DX 2.02996e-05 9.10211e-05 DU -0.00106661 0.0239533 DUDX -118.024 -68.9492 151.136 PRESSURE: 3950 -1312.01 21.5869 -11.8627 21.5869 -1262.29 61.8724 -11.8627 61.8724 -1372.12 GPRESSURE: 3950 -1308.99 23.0715 -10.7173 20.3897 -1259.24 61.5575 -13.2505 63.0488 -1365.62 TIMING: 3950 CPU: 644.45, 0.159699/step Wall: 644.45, 0.159699/step, 0.00221804 hours remaining, 2581.476562 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: 3950 3225.7830 4107.1692 5656.3984 12.7208 -111244.3773 6704.2593 0.0000 0.0000 0.0000 -91538.0465 0.0000 -91538.0465 -91538.0465 0.0000 -1315.4738 -1311.2836 389376.0663 -1315.4738 -1311.2836 LINE MINIMIZER BRACKET: DX 2.02996e-05 9.44841e-06 DU -0.00106661 0.00039547 DUDX -118.024 -68.9492 -46.1364 PRESSURE: 3951 -1312.07 21.5873 -11.8273 21.5873 -1262.33 61.8834 -11.8273 61.8834 -1372.16 GPRESSURE: 3951 -1309 23.059 -10.6885 20.382 -1259.27 61.5638 -13.2118 63.0543 -1365.66 ENERGY: 3951 3225.7789 4107.1747 5656.3979 12.7203 -111244.3717 6704.2530 0.0000 0.0000 0.0000 -91538.0469 0.0000 -91538.0469 -91538.0469 0.0000 -1315.5234 -1311.3090 389376.0663 -1315.5234 -1311.3090 LINE MINIMIZER REDUCING GRADIENT FROM 3272.9 TO 3.2729 PRESSURE: 3952 -1311.07 20.2887 -9.73487 20.2887 -1260.05 62.0782 -9.73487 62.0782 -1367.58 GPRESSURE: 3952 -1312.5 22.4519 -8.45202 19.7468 -1260.99 62.2043 -11.1196 63.5458 -1364.52 ENERGY: 3952 3224.2682 4106.5757 5656.4402 12.7203 -111244.0015 6704.6829 0.0000 0.0000 0.0000 -91539.3142 0.0000 -91539.3142 -91539.3142 0.0000 -1312.8975 -1312.6690 389376.0663 -1312.8975 -1312.6690 PRESSURE: 3953 -1310.76 18.916 -7.65893 18.916 -1258.33 62.3064 -7.65893 62.3064 -1363.66 GPRESSURE: 3953 -1316.15 21.7639 -6.22919 19.0278 -1262.73 62.8923 -9.04284 64.0852 -1363.51 ENERGY: 3953 3223.4002 4106.1381 5656.4877 12.7226 -111243.6967 6705.1587 0.0000 0.0000 0.0000 -91539.7893 0.0000 -91539.7893 -91539.7893 0.0000 -1310.9141 -1314.1311 389376.0663 -1310.9141 -1314.1311 PRESSURE: 3954 -1311.83 16.3113 -3.42367 16.3113 -1256.65 62.6745 -3.42367 62.6745 -1357.67 GPRESSURE: 3954 -1323.53 20.503 -1.67197 17.7249 -1266.37 64.2178 -4.79284 65.1193 -1361.73 ENERGY: 3954 3223.5937 4105.7478 5656.5983 12.7342 -111243.1343 6706.2567 0.0000 0.0000 0.0000 -91538.2035 0.0000 -91538.2035 -91538.2035 0.0000 -1308.7207 -1317.2107 389376.0663 -1308.7207 -1317.2107 LINE MINIMIZER BRACKET: DX 0.0005243 0.0010486 DU -0.475118 1.5858 DUDX -1670.75 -63.9231 3167.56 PRESSURE: 3955 -1310.73 18.6637 -7.23787 18.6637 -1258.09 62.3181 -7.23787 62.3181 -1362.99 GPRESSURE: 3955 -1316.85 21.6464 -5.77884 18.9058 -1263.12 62.9961 -8.62101 64.1607 -1363.36 ENERGY: 3955 3223.3038 4106.0700 5656.4978 12.7233 -111243.6513 6705.2596 0.0000 0.0000 0.0000 -91539.7968 0.0000 -91539.7968 -91539.7968 0.0000 -1310.6021 -1314.4428 389376.0663 -1310.6021 -1314.4428 LINE MINIMIZER BRACKET: DX 0.00010486 0.00094374 DU -0.00745718 1.59325 DUDX -63.9231 258.14 3167.56 PRESSURE: 3956 -1310.76 18.7579 -7.40089 18.7579 -1258.16 62.304 -7.40089 62.304 -1363.26 GPRESSURE: 3956 -1316.6 21.6876 -5.95328 18.9486 -1262.95 62.9453 -8.784 64.1218 -1363.43 ENERGY: 3956 3223.3385 4106.0959 5656.4938 12.7230 -111243.6729 6705.2198 0.0000 0.0000 0.0000 -91539.8018 0.0000 -91539.8018 -91539.8018 0.0000 -1310.7255 -1314.3238 389376.0663 -1310.7255 -1314.3238 LINE MINIMIZER BRACKET: DX 6.37543e-05 4.11057e-05 DU -0.0125171 0.0050599 DUDX -63.9231 131.794 258.14 PRESSURE: 3957 -1310.75 18.7926 -7.44865 18.7926 -1258.19 62.3063 -7.44865 62.3063 -1363.33 GPRESSURE: 3957 -1316.5 21.7058 -6.00446 18.9677 -1262.9 62.937 -8.83192 64.1162 -1363.44 ENERGY: 3957 3223.3502 4106.1042 5656.4926 12.7229 -111243.6715 6705.2075 0.0000 0.0000 0.0000 -91539.7942 0.0000 -91539.7942 -91539.7942 0.0000 -1310.7566 -1314.2794 389376.0663 -1310.7566 -1314.2794 LINE MINIMIZER BRACKET: DX 1.28036e-05 4.11057e-05 DU -0.0076554 0.0050599 DUDX 92.4837 131.794 258.14 PRESSURE: 3958 -1310.76 18.7579 -7.40089 18.7579 -1258.16 62.304 -7.40089 62.304 -1363.26 GPRESSURE: 3958 -1316.6 21.6876 -5.95329 18.9486 -1262.95 62.9453 -8.784 64.1218 -1363.43 ENERGY: 3958 3223.3385 4106.0959 5656.4938 12.7230 -111243.6729 6705.2198 0.0000 0.0000 0.0000 -91539.8018 0.0000 -91539.8018 -91539.8018 0.0000 -1310.7255 -1314.3238 389376.0663 -1310.7255 -1314.3238 LINE MINIMIZER REDUCING GRADIENT FROM 3526.04 TO 3.52604 PRESSURE: 3959 -1309.59 19.5566 -7.33021 19.5566 -1257.37 61.667 -7.33021 61.667 -1364.85 GPRESSURE: 3959 -1313.41 22.1999 -5.39144 19.6721 -1259.5 61.9533 -8.43186 62.9941 -1364.94 ENERGY: 3959 3223.3776 4106.2152 5656.5191 12.7066 -111245.6718 6705.6909 0.0000 0.0000 0.0000 -91541.1624 0.0000 -91541.1624 -91541.1624 0.0000 -1310.6043 -1312.6148 389376.0663 -1310.6043 -1312.6148 PRESSURE: 3960 -1309.1 20.3727 -7.2388 20.3727 -1257.16 61.0067 -7.2388 61.0067 -1367.12 GPRESSURE: 3960 -1310.26 22.7154 -4.79378 20.4071 -1256.03 60.9552 -8.05094 61.8696 -1366.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3960 3223.9766 4106.4926 5656.5503 12.6930 -111247.6737 6706.2176 0.0000 0.0000 0.0000 -91541.7437 0.0000 -91541.7437 -91541.7437 0.0000 -1311.1243 -1310.9299 389376.0663 -1311.1243 -1310.9299 PRESSURE: 3961 -1310.14 21.9421 -7.00107 21.9421 -1258.44 59.9101 -7.00107 59.9101 -1373.46 GPRESSURE: 3961 -1304.15 23.668 -3.4965 21.7987 -1248.91 59.2425 -7.19451 59.9122 -1369.61 ENERGY: 3961 3226.8592 4107.5221 5656.6302 12.6746 -111251.6212 6707.4499 0.0000 0.0000 0.0000 -91540.4851 0.0000 -91540.4851 -91540.4851 0.0000 -1314.0149 -1307.5576 389376.0663 -1314.0149 -1307.5576 LINE MINIMIZER BRACKET: DX 0.000486553 0.000973107 DU -0.581245 1.25856 DUDX -1958.31 -382.24 2799.16 PRESSURE: 3962 -1309.05 20.5536 -7.22171 20.5536 -1257.16 60.8725 -7.22171 60.8725 -1367.73 GPRESSURE: 3962 -1309.53 22.83 -4.65863 20.5706 -1255.19 60.746 -7.96745 61.6344 -1366.87 ENERGY: 3962 3224.1918 4106.5781 5656.5582 12.6903 -111248.1137 6706.3458 0.0000 0.0000 0.0000 -91541.7495 0.0000 -91541.7495 -91541.7495 0.0000 -1311.3155 -1310.5317 389376.0663 -1311.3155 -1310.5317 LINE MINIMIZER BRACKET: DX 0.000110994 0.000862113 DU -0.0058484 1.26441 DUDX -382.24 -21.4188 2799.16 PRESSURE: 3963 -1309.05 20.6851 -7.20506 20.6851 -1257.19 60.7703 -7.20506 60.7703 -1368.23 GPRESSURE: 3963 -1308.97 22.9068 -4.55221 20.6849 -1254.55 60.586 -7.89722 61.4539 -1367.16 ENERGY: 3963 3224.3791 4106.6501 5656.5646 12.6883 -111248.4570 6706.4475 0.0000 0.0000 0.0000 -91541.7273 0.0000 -91541.7273 -91541.7273 0.0000 -1311.4884 -1310.2251 389376.0663 -1311.4884 -1310.2251 LINE MINIMIZER BRACKET: DX 0.000110994 8.62113e-05 DU -0.0058484 0.0222122 DUDX -382.24 -21.4188 259.017 PRESSURE: 3964 -1309.05 20.5686 -7.21933 20.5686 -1257.17 60.8567 -7.21933 60.8567 -1367.78 GPRESSURE: 3964 -1309.47 22.8399 -4.64772 20.5841 -1255.13 60.7241 -7.95988 61.6099 -1366.9 ENERGY: 3964 3224.2097 4106.5850 5656.5589 12.6901 -111248.1504 6706.3559 0.0000 0.0000 0.0000 -91541.7507 0.0000 -91541.7507 -91541.7507 0.0000 -1311.3342 -1310.5034 389376.0663 -1311.3342 -1310.5034 LINE MINIMIZER BRACKET: DX 8.62113e-06 7.75901e-05 DU -0.00121224 0.0234245 DUDX -21.4188 6.64183 259.017 PRESSURE: 3965 -1309.05 20.5684 -7.21968 20.5684 -1257.16 60.8583 -7.21968 60.8583 -1367.77 GPRESSURE: 3965 -1309.48 22.8403 -4.64882 20.5841 -1255.14 60.7263 -7.96077 61.6126 -1366.89 ENERGY: 3965 3224.2079 4106.5843 5656.5588 12.6901 -111248.1416 6706.3549 0.0000 0.0000 0.0000 -91541.7455 0.0000 -91541.7455 -91541.7455 0.0000 -1311.3272 -1310.5011 389376.0663 -1311.3272 -1310.5011 LINE MINIMIZER BRACKET: DX 8.62113e-07 7.75901e-05 DU -0.00521687 0.0234245 DUDX 3.83682 6.64183 259.017 PRESSURE: 3966 -1309.05 20.5686 -7.21933 20.5686 -1257.17 60.8567 -7.21933 60.8567 -1367.78 GPRESSURE: 3966 -1309.47 22.8399 -4.64772 20.5841 -1255.13 60.7241 -7.95987 61.6099 -1366.9 ENERGY: 3966 3224.2097 4106.5850 5656.5589 12.6901 -111248.1504 6706.3559 0.0000 0.0000 0.0000 -91541.7507 0.0000 -91541.7507 -91541.7507 0.0000 -1311.3342 -1310.5034 389376.0663 -1311.3342 -1310.5034 LINE MINIMIZER REDUCING GRADIENT FROM 3240.68 TO 3.24068 PRESSURE: 3967 -1316.24 21.4278 -8.0257 21.4278 -1260.59 61.4273 -8.0257 61.4273 -1372.6 GPRESSURE: 3967 -1312.39 22.6708 -5.06524 20.2954 -1254.52 60.7186 -8.7846 61.4212 -1367.85 ENERGY: 3967 3225.0668 4107.6166 5656.5842 12.6730 -111251.7217 6706.8293 0.0000 0.0000 0.0000 -91542.9518 0.0000 -91542.9518 -91542.9518 0.0000 -1316.4784 -1311.5882 389376.0663 -1316.4784 -1311.5882 PRESSURE: 3968 -1324.02 22.2972 -8.78154 22.2972 -1264.51 62.0512 -8.78154 62.0512 -1377.92 GPRESSURE: 3968 -1315.33 22.5108 -5.419 20.0115 -1253.86 60.7923 -9.55011 61.3044 -1368.74 ENERGY: 3968 3226.6180 4108.8409 5656.6146 12.6589 -111255.2292 6707.3552 0.0000 0.0000 0.0000 -91543.1415 0.0000 -91543.1415 -91543.1415 0.0000 -1322.1489 -1312.6435 389376.0663 -1322.1489 -1312.6435 PRESSURE: 3969 -1341.6 24.0418 -10.3953 24.0418 -1274.24 63.1521 -10.3953 63.1521 -1390.56 GPRESSURE: 3969 -1321.54 22.1631 -6.19771 19.4438 -1252.74 60.8424 -11.1646 61.0064 -1370.9 ENERGY: 3969 3231.8056 4111.8675 5656.6906 12.6402 -111262.4601 6708.5752 0.0000 0.0000 0.0000 -91540.8811 0.0000 -91540.8811 -91540.8811 0.0000 -1335.4661 -1315.0578 389376.0663 -1335.4661 -1315.0578 LINE MINIMIZER BRACKET: DX 0.00051481 0.00102962 DU -0.189651 2.26043 DUDX -1432.4 381.678 4032.02 PRESSURE: 3970 -1321.99 22.0691 -8.57301 22.0691 -1263.47 61.899 -8.57301 61.899 -1376.51 GPRESSURE: 3970 -1314.58 22.5452 -5.31438 20.0772 -1254.04 60.7786 -9.33899 61.3401 -1368.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3970 3226.1574 4108.5111 5656.6064 12.6622 -111254.3430 6707.2163 0.0000 0.0000 0.0000 -91543.1895 0.0000 -91543.1895 -91543.1895 0.0000 -1320.6565 -1312.3773 389376.0663 -1320.6565 -1312.3773 LINE MINIMIZER BRACKET: DX 0.000383827 0.000130983 DU -0.237682 0.0480313 DUDX -1432.4 -80.5854 381.678 PRESSURE: 3971 -1322.19 22.0888 -8.59351 22.0888 -1263.57 61.9107 -8.59351 61.9107 -1376.66 GPRESSURE: 3971 -1314.65 22.5385 -5.32454 20.0676 -1254.02 60.7766 -9.36023 61.3322 -1368.54 ENERGY: 3971 3226.2015 4108.5436 5656.6072 12.6619 -111254.4330 6707.2300 0.0000 0.0000 0.0000 -91543.1889 0.0000 -91543.1889 -91543.1889 0.0000 -1320.8055 -1312.4052 389376.0663 -1320.8055 -1312.4052 LINE MINIMIZER BRACKET: DX 0.000383827 1.30983e-05 DU -0.237682 0.000635969 DUDX -1432.4 -80.5854 -34.3569 PRESSURE: 3972 -1321.99 22.0691 -8.57301 22.0691 -1263.47 61.899 -8.57301 61.899 -1376.51 GPRESSURE: 3972 -1314.58 22.5452 -5.31438 20.0772 -1254.04 60.7786 -9.33899 61.3401 -1368.51 ENERGY: 3972 3226.1574 4108.5111 5656.6064 12.6622 -111254.3430 6707.2163 0.0000 0.0000 0.0000 -91543.1895 0.0000 -91543.1895 -91543.1895 0.0000 -1320.6565 -1312.3773 389376.0663 -1320.6565 -1312.3773 LINE MINIMIZER REDUCING GRADIENT FROM 2627.24 TO 2.62724 PRESSURE: 3973 -1318.94 22.5303 -9.15243 22.5303 -1260.04 63.8307 -9.15243 63.8307 -1375.62 GPRESSURE: 3973 -1313 23.5752 -6.00058 20.8253 -1253.21 63.1749 -10.5146 63.7697 -1367.77 ENERGY: 3973 3225.7238 4108.8986 5656.6263 12.6542 -111255.7057 6707.5476 0.0000 0.0000 0.0000 -91544.2552 0.0000 -91544.2552 -91544.2552 0.0000 -1318.1994 -1311.3255 389376.0663 -1318.1994 -1311.3255 PRESSURE: 3974 -1316.44 22.9995 -9.70342 22.9995 -1257.22 65.692 -9.70342 65.692 -1375.27 GPRESSURE: 3974 -1311.52 24.6049 -6.65213 21.5796 -1252.55 65.5144 -11.6649 66.1432 -1367.13 ENERGY: 3974 3225.8483 4109.4676 5656.6521 12.6505 -111257.1630 6707.9183 0.0000 0.0000 0.0000 -91544.6263 0.0000 -91544.6263 -91544.6263 0.0000 -1316.3093 -1310.4010 389376.0663 -1316.3093 -1310.4010 PRESSURE: 3975 -1312.88 23.823 -10.7129 23.823 -1252.82 69.5481 -10.7129 69.5481 -1376.03 GPRESSURE: 3975 -1308.69 26.5181 -7.85509 22.9629 -1251.11 70.3649 -13.8734 71.0735 -1366.06 ENERGY: 3975 3227.7711 4111.1501 5656.7214 12.6560 -111260.0410 6708.7838 0.0000 0.0000 0.0000 -91542.9586 0.0000 -91542.9586 -91542.9586 0.0000 -1313.9078 -1308.6177 389376.0663 -1313.9078 -1308.6177 LINE MINIMIZER BRACKET: DX 0.000572372 0.00114474 DU -0.371057 1.6677 DUDX -1269.54 89.6267 2817.57 PRESSURE: 3976 -1316.68 22.9426 -9.66033 22.9426 -1257.5 65.5175 -9.66033 65.5175 -1375.27 GPRESSURE: 3976 -1311.68 24.4911 -6.59994 21.495 -1252.63 65.2924 -11.5617 65.9164 -1367.18 ENERGY: 3976 3225.8107 4109.4026 5656.6493 12.6506 -111257.0228 6707.8794 0.0000 0.0000 0.0000 -91544.6302 0.0000 -91544.6302 -91544.6302 0.0000 -1316.4825 -1310.4975 389376.0663 -1316.4825 -1310.4975 LINE MINIMIZER BRACKET: DX 0.000515135 5.72372e-05 DU -0.374962 0.00390511 DUDX -1269.54 -46.3841 89.6267 PRESSURE: 3977 -1316.63 22.9557 -9.66555 22.9557 -1257.45 65.5457 -9.66555 65.5457 -1375.27 GPRESSURE: 3977 -1311.64 24.5156 -6.60696 21.5139 -1252.62 65.3305 -11.5785 65.9548 -1367.17 ENERGY: 3977 3225.8179 4109.4156 5656.6498 12.6506 -111257.0520 6707.8872 0.0000 0.0000 0.0000 -91544.6309 0.0000 -91544.6309 -91544.6309 0.0000 -1316.4478 -1310.4785 389376.0663 -1316.4478 -1310.4785 LINE MINIMIZER BRACKET: DX 1.15822e-05 4.5655e-05 DU -0.000696814 0.00460192 DUDX -46.3841 -18.8178 89.6267 PRESSURE: 3978 -1316.61 22.9598 -9.66952 22.9598 -1257.43 65.5606 -9.66952 65.5606 -1375.27 GPRESSURE: 3978 -1311.63 24.5242 -6.6113 21.5201 -1252.62 65.3492 -11.5873 65.9738 -1367.17 ENERGY: 3978 3225.8208 4109.4207 5656.6501 12.6506 -111257.0651 6707.8903 0.0000 0.0000 0.0000 -91544.6326 0.0000 -91544.6326 -91544.6326 0.0000 -1316.4359 -1310.4728 389376.0663 -1316.4359 -1310.4728 LINE MINIMIZER BRACKET: DX 4.5655e-06 4.10895e-05 DU -0.00177157 0.00637349 DUDX -18.8178 -7.96027 89.6267 PRESSURE: 3979 -1316.58 22.9639 -9.67132 22.9639 -1257.41 65.5701 -9.67132 65.5701 -1375.27 GPRESSURE: 3979 -1311.61 24.5322 -6.61406 21.5262 -1252.61 65.3619 -11.5935 65.9867 -1367.16 ENERGY: 3979 3225.8234 4109.4254 5656.6503 12.6506 -111257.0701 6707.8931 0.0000 0.0000 0.0000 -91544.6274 0.0000 -91544.6274 -91544.6274 0.0000 -1316.4184 -1310.4607 389376.0663 -1316.4184 -1310.4607 LINE MINIMIZER BRACKET: DX 4.5655e-06 4.10895e-06 DU -0.00177157 0.0052547 DUDX -18.8178 -7.96027 1.77841 LINE MINIMIZER REDUCING GRADIENT FROM 2687.58 TO 2.68758 PRESSURE: 3980 -1312.3 22.423 -9.88264 22.423 -1251.16 64.6632 -9.88264 64.6632 -1370.41 GPRESSURE: 3980 -1311.94 24.5955 -6.95605 21.5455 -1251.22 64.5739 -11.706 65.809 -1366.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3980 3224.2266 4109.6480 5656.6643 12.6548 -111257.4062 6708.4788 0.0000 0.0000 0.0000 -91545.7337 0.0000 -91545.7337 -91545.7337 0.0000 -1311.2918 -1310.0288 389376.0663 -1311.2918 -1310.0288 PRESSURE: 3981 -1308.52 21.9223 -10.1466 21.9223 -1245.51 63.7398 -10.1466 63.7398 -1366.11 GPRESSURE: 3981 -1312.31 24.6926 -7.3448 21.6093 -1249.97 63.7818 -11.8619 65.629 -1366.79 ENERGY: 3981 3223.1060 4110.0230 5656.6845 12.6626 -111257.8086 6709.1018 0.0000 0.0000 0.0000 -91546.2307 0.0000 -91546.2307 -91546.2307 0.0000 -1306.7109 -1309.6896 389376.0663 -1306.7109 -1309.6896 PRESSURE: 3982 -1302.46 20.9125 -10.6026 20.9125 -1235.5 61.8546 -10.6026 61.8546 -1358.97 GPRESSURE: 3982 -1313.17 24.8925 -7.99755 21.7452 -1247.39 62.2131 -12.0673 65.2876 -1366.66 ENERGY: 3982 3222.2951 4111.2302 5656.7438 12.6894 -111258.6035 6710.4644 0.0000 0.0000 0.0000 -91545.1806 0.0000 -91545.1806 -91545.1806 0.0000 -1298.9752 -1309.0715 389376.0663 -1298.9752 -1309.0715 LINE MINIMIZER BRACKET: DX 0.000551425 0.00110285 DU -0.496961 1.05011 DUDX -1482.66 -274.849 2153.01 PRESSURE: 3983 -1307.79 21.8358 -10.2113 21.8358 -1244.3 63.5308 -10.2113 63.5308 -1365.22 GPRESSURE: 3983 -1312.44 24.7424 -7.43224 21.6499 -1249.68 63.6053 -11.899 65.5901 -1366.78 ENERGY: 3983 3222.9203 4110.1279 5656.6899 12.6649 -111257.9172 6709.2465 0.0000 0.0000 0.0000 -91546.2677 0.0000 -91546.2677 -91546.2677 0.0000 -1305.7689 -1309.6346 389376.0663 -1305.7689 -1309.6346 LINE MINIMIZER BRACKET: DX 0.000123517 0.000979334 DU -0.0370121 1.08712 DUDX -274.849 -3.83028 2153.01 PRESSURE: 3984 -1307.19 21.7341 -10.2258 21.7341 -1243.37 63.3486 -10.2258 63.3486 -1364.56 GPRESSURE: 3984 -1312.52 24.7468 -7.46514 21.6488 -1249.47 63.4494 -11.8929 65.5436 -1366.78 ENERGY: 3984 3222.7900 4110.2165 5656.6944 12.6668 -111258.0046 6709.3627 0.0000 0.0000 0.0000 -91546.2741 0.0000 -91546.2741 -91546.2741 0.0000 -1305.0402 -1309.5926 389376.0663 -1305.0402 -1309.5926 LINE MINIMIZER BRACKET: DX 9.79334e-05 0.0008814 DU -0.00637333 1.0935 DUDX -3.83028 211.068 2153.01 PRESSURE: 3985 -1307.42 21.772 -10.222 21.772 -1243.73 63.42 -10.222 63.42 -1364.82 GPRESSURE: 3985 -1312.49 24.7448 -7.45393 21.6489 -1249.56 63.5101 -11.8971 65.5631 -1366.79 ENERGY: 3985 3222.8380 4110.1821 5656.6927 12.6661 -111257.9784 6709.3182 0.0000 0.0000 0.0000 -91546.2813 0.0000 -91546.2813 -91546.2813 0.0000 -1305.3240 -1309.6153 389376.0663 -1305.3240 -1309.6153 LINE MINIMIZER BRACKET: DX 6.05064e-05 3.74269e-05 DU -0.0136135 0.00724017 DUDX -3.83028 128.887 211.068 PRESSURE: 3986 -1307.48 21.7855 -10.2175 21.7855 -1243.84 63.4419 -10.2175 63.4419 -1364.9 GPRESSURE: 3986 -1312.48 24.7469 -7.44745 21.651 -1249.59 63.5295 -11.8944 65.5703 -1366.79 ENERGY: 3986 3222.8526 4110.1721 5656.6922 12.6659 -111257.9685 6709.3051 0.0000 0.0000 0.0000 -91546.2807 0.0000 -91546.2807 -91546.2807 0.0000 -1305.4058 -1309.6202 389376.0663 -1305.4058 -1309.6202 LINE MINIMIZER BRACKET: DX 1.10186e-05 3.74269e-05 DU -0.000604178 0.00724017 DUDX 104.724 128.887 211.068 PRESSURE: 3987 -1307.42 21.772 -10.222 21.772 -1243.73 63.42 -10.222 63.42 -1364.82 GPRESSURE: 3987 -1312.49 24.7448 -7.45393 21.6489 -1249.56 63.5101 -11.8971 65.5631 -1366.79 ENERGY: 3987 3222.8380 4110.1821 5656.6927 12.6661 -111257.9784 6709.3182 0.0000 0.0000 0.0000 -91546.2813 0.0000 -91546.2813 -91546.2813 0.0000 -1305.3240 -1309.6153 389376.0663 -1305.3240 -1309.6153 LINE MINIMIZER REDUCING GRADIENT FROM 3237.57 TO 3.23757 PRESSURE: 3988 -1307.77 21.5465 -8.85092 21.5465 -1241.31 64.7022 -8.85092 64.7022 -1362.3 GPRESSURE: 3988 -1312.71 23.82 -6.1704 20.8831 -1246.95 64.1424 -9.6903 66.5076 -1365.24 ENERGY: 3988 3222.4716 4110.7474 5656.7331 12.6679 -111259.9675 6709.8744 0.0000 0.0000 0.0000 -91547.4731 0.0000 -91547.4731 -91547.4731 0.0000 -1303.7931 -1308.3024 389376.0663 -1303.7931 -1308.3024 PRESSURE: 3989 -1308.76 21.3099 -7.4079 21.3099 -1239.49 65.9777 -7.4079 65.9777 -1360.35 GPRESSURE: 3989 -1312.99 22.8899 -4.79926 20.1283 -1244.37 64.7874 -7.39841 67.4673 -1363.73 ENERGY: 3989 3222.6539 4111.4593 5656.7785 12.6718 -111261.9636 6710.4739 0.0000 0.0000 0.0000 -91547.9263 0.0000 -91547.9263 -91547.9263 0.0000 -1302.8671 -1307.0305 389376.0663 -1302.8671 -1307.0305 PRESSURE: 3990 -1312.79 20.781 -4.69993 20.781 -1237.69 68.5335 -4.69993 68.5335 -1358.27 GPRESSURE: 3990 -1313.89 21.0116 -2.18151 18.6125 -1239.35 66.1265 -2.94301 69.4686 -1360.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3990 3224.6693 4113.3227 5656.8841 12.6859 -111266.0632 6711.8081 0.0000 0.0000 0.0000 -91546.6930 0.0000 -91546.6930 -91546.6930 0.0000 -1302.9138 -1304.7026 389376.0663 -1302.9138 -1304.7026 LINE MINIMIZER BRACKET: DX 0.000487761 0.000975523 DU -0.453259 1.23334 DUDX -1732.92 -222.831 2819.34 PRESSURE: 3991 -1309.06 21.2576 -7.13808 21.2576 -1239.23 66.2507 -7.13808 66.2507 -1360.07 GPRESSURE: 3991 -1313.08 22.6981 -4.54096 19.974 -1243.89 64.9375 -6.9572 67.6823 -1363.46 ENERGY: 3991 3222.7562 4111.6192 5656.7881 12.6728 -111262.3941 6710.5991 0.0000 0.0000 0.0000 -91547.9587 0.0000 -91547.9587 -91547.9587 0.0000 -1302.7849 -1306.8112 389376.0663 -1302.7849 -1306.8112 LINE MINIMIZER BRACKET: DX 9.75523e-05 0.00087797 DU -0.0323251 1.26567 DUDX -222.831 80.1693 2819.34 PRESSURE: 3992 -1309.03 21.2609 -7.17836 21.2609 -1239.24 66.2197 -7.17836 66.2197 -1360.08 GPRESSURE: 3992 -1313.07 22.7156 -4.5799 19.9879 -1243.93 64.9185 -7.01474 67.6568 -1363.48 ENERGY: 3992 3222.7450 4111.6029 5656.7872 12.6727 -111262.3420 6710.5865 0.0000 0.0000 0.0000 -91547.9477 0.0000 -91547.9477 -91547.9477 0.0000 -1302.7830 -1306.8243 389376.0663 -1302.7830 -1306.8243 LINE MINIMIZER BRACKET: DX 9.75523e-06 0.00087797 DU -0.0109422 1.26567 DUDX 49.8646 80.1693 2819.34 PRESSURE: 3993 -1309.06 21.2576 -7.13808 21.2576 -1239.23 66.2507 -7.13808 66.2507 -1360.07 GPRESSURE: 3993 -1313.08 22.6981 -4.54097 19.974 -1243.89 64.9375 -6.9572 67.6823 -1363.46 ENERGY: 3993 3222.7562 4111.6192 5656.7881 12.6728 -111262.3941 6710.5991 0.0000 0.0000 0.0000 -91547.9587 0.0000 -91547.9587 -91547.9587 0.0000 -1302.7849 -1306.8112 389376.0663 -1302.7849 -1306.8112 LINE MINIMIZER REDUCING GRADIENT FROM 3637.47 TO 3.63747 PRESSURE: 3994 -1308.65 22.2627 -9.49431 22.2627 -1239.09 67.4417 -9.49431 67.4417 -1361.99 GPRESSURE: 3994 -1309.46 22.2489 -6.82047 19.9491 -1241.46 65.8643 -8.93616 68.1182 -1361.84 ENERGY: 3994 3223.8047 4112.0404 5656.8513 12.6632 -111265.8374 6711.2635 0.0000 0.0000 0.0000 -91549.2143 0.0000 -91549.2143 -91549.2143 0.0000 -1303.2433 -1304.2531 389376.0663 -1303.2433 -1304.2531 PRESSURE: 3995 -1308.85 23.2467 -11.7965 23.2467 -1239.68 68.5885 -11.7965 68.5885 -1364.62 GPRESSURE: 3995 -1305.83 21.7862 -9.0264 19.918 -1239.12 66.7709 -10.8416 68.5295 -1360.31 ENERGY: 3995 3225.5062 4112.6316 5656.9199 12.6582 -111269.2910 6711.9724 0.0000 0.0000 0.0000 -91549.6027 0.0000 -91549.6027 -91549.6027 0.0000 -1304.3851 -1301.7532 389376.0663 -1304.3851 -1301.7532 PRESSURE: 3996 -1311.48 25.2742 -16.4074 25.2742 -1242.93 70.9126 -16.4074 70.9126 -1371.87 GPRESSURE: 3996 -1298.91 20.9746 -13.3763 19.9776 -1234.57 68.681 -14.6048 69.4535 -1357.4 ENERGY: 3996 3230.8727 4114.3243 5657.0737 12.6618 -111276.2748 6713.5288 0.0000 0.0000 0.0000 -91547.8136 0.0000 -91547.8136 -91547.8136 0.0000 -1308.7622 -1296.9598 389376.0663 -1308.7622 -1296.9598 LINE MINIMIZER BRACKET: DX 0.000464824 0.000929648 DU -0.388386 1.78909 DUDX -1769.13 103.848 3874.06 PRESSURE: 3997 -1308.78 23.1577 -11.5674 23.1577 -1239.61 68.4876 -11.5674 68.4876 -1364.35 GPRESSURE: 3997 -1306.17 21.8414 -8.80618 19.9295 -1239.37 66.6938 -10.65 68.5024 -1360.48 ENERGY: 3997 3225.3066 4112.5648 5656.9128 12.6585 -111268.9516 6711.8995 0.0000 0.0000 0.0000 -91549.6093 0.0000 -91549.6093 -91549.6093 0.0000 -1304.2464 -1302.0067 389376.0663 -1304.2464 -1302.0067 LINE MINIMIZER BRACKET: DX 0.000418342 4.64824e-05 DU -0.395018 0.00663157 DUDX -1769.13 -83.773 103.848 PRESSURE: 3998 -1308.78 23.1773 -11.6044 23.1773 -1239.63 68.5077 -11.6044 68.5077 -1364.39 GPRESSURE: 3998 -1306.09 21.8344 -8.84232 19.9297 -1239.33 66.7091 -10.6805 68.5091 -1360.44 ENERGY: 3998 3225.3430 4112.5771 5656.9141 12.6584 -111269.0073 6711.9130 0.0000 0.0000 0.0000 -91549.6017 0.0000 -91549.6017 -91549.6017 0.0000 -1304.2646 -1301.9526 389376.0663 -1304.2646 -1301.9526 LINE MINIMIZER BRACKET: DX 0.000418342 8.59818e-06 DU -0.395018 0.00764591 DUDX -1769.13 -83.773 -49.1296 PRESSURE: 3999 -1308.78 23.1577 -11.5674 23.1577 -1239.61 68.4876 -11.5674 68.4876 -1364.35 GPRESSURE: 3999 -1306.17 21.8414 -8.80619 19.9295 -1239.37 66.6938 -10.65 68.5024 -1360.48 ENERGY: 3999 3225.3066 4112.5648 5656.9128 12.6585 -111268.9516 6711.8995 0.0000 0.0000 0.0000 -91549.6093 0.0000 -91549.6093 -91549.6093 0.0000 -1304.2464 -1302.0067 389376.0663 -1304.2464 -1302.0067 LINE MINIMIZER REDUCING GRADIENT FROM 2662.07 TO 2.66207 PRESSURE: 4000 -1308.78 23.1577 -11.5674 23.1577 -1239.61 68.4876 -11.5674 68.4876 -1364.35 GPRESSURE: 4000 -1306.17 21.8414 -8.80618 19.9295 -1239.37 66.6938 -10.65 68.5024 -1360.48 TIMING: 4000 CPU: 652.37, 0.158394/step Wall: 652.37, 0.158394/step, 0 hours remaining, 2581.757812 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 3225.3066 4112.5648 5656.9128 12.6585 -111268.9516 6711.8995 0.0000 0.0000 0.0000 -91549.6093 0.0000 -91549.6093 -91549.6093 0.0000 -1304.2464 -1302.0067 389376.0663 -1304.2464 -1302.0067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 4000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 4000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 4000 ==================================================== WallClock: 653.975891 CPUTime: 653.975891 Memory: 2569.289062 MB Program finished.