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 dhcp-10-33-164-199.fys.kuleuven.be tom Info: Running on 4 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00359893 s Info: 2452.73 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 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 89.799 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 64 72 96 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 1454945201 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: 1.26035 Info: TIME FOR READING PDB FILE: 0.114933 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 = 0.939404 g/cm^3 Info: ATOM DENSITY = 0.0964074 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 27.3653 s, 2473.12 MB of memory in use Info: Startup phase 0 took 0.033417 s, 2473.12 MB of memory in use Info: Startup phase 1 took 0.0431418 s, 2479.3 MB of memory in use Info: Startup phase 2 took 0.052979 s, 2479.58 MB of memory in use Info: Startup phase 3 took 0.00389814 s, 2479.58 MB of memory in use Info: PATCH GRID IS 3 (PERIODIC) BY 3 (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 (22) HAS 942 ATOMS Info: Startup phase 4 took 0.049911 s, 2482.97 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 0.00530481 s, 2483.84 MB of memory in use Info: Startup phase 6 took 0.00533223 s, 2483.84 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.00881386 s, 2483.84 MB of memory in use Info: CREATING 879 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 0.043323 s, 2484.66 MB of memory in use Info: Startup phase 9 took 0.00425196 s, 2484.66 MB of memory in use Info: Startup phase 10 took 0.00439906 s, 2490.29 MB of memory in use Info: Finished startup at 27.62 s, 2490.29 MB of memory in use TCL: Original numsteps 4000 will be ignored. TCL: Minimizing for 4000 steps PRESSURE: 0 7.16235e+09 2.49766e+09 7.29153e+09 2.49766e+09 3.27725e+10 -1.57833e+09 7.29153e+09 -1.57833e+09 5.15398e+10 GPRESSURE: 0 7.16235e+09 2.49765e+09 7.29154e+09 2.49765e+09 3.27725e+10 -1.57833e+09 7.29153e+09 -1.57833e+09 5.15398e+10 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 -73390.6046 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 373612.4489 9999999999.9999 9999999999.9999 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 444 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 1.50508e+09 -9.24266e+08 1.10975e+09 -9.24266e+08 3.59174e+09 2.5773e+08 1.10975e+09 2.5773e+08 4.70035e+09 GPRESSURE: 1 1.50508e+09 -9.24268e+08 1.10975e+09 -9.24271e+08 3.59174e+09 2.57726e+08 1.10974e+09 2.57729e+08 4.70035e+09 ENERGY: 1 1832.3258 10048.0932 6859.6085 76.2659 -73341.6468 4388817169.3064 0.0000 0.0000 0.0000 4388762643.9529 0.0000 4388762643.9529 4388762643.9529 0.0000 3265726266.3541 3265723625.5129 373612.4489 3265726266.3541 3265723625.5129 MINIMIZER SLOWLY MOVING 365 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 4.1303e+09 -8.95577e+08 -9.47361e+07 -8.95577e+08 1.23776e+09 2.87465e+08 -9.47361e+07 2.87465e+08 5.49501e+08 GPRESSURE: 2 4.1303e+09 -8.95581e+08 -9.47371e+07 -8.95582e+08 1.23776e+09 2.87462e+08 -9.47381e+07 2.87465e+08 5.49499e+08 ENERGY: 2 2890.5392 10531.2587 6879.0573 85.8771 -73268.2390 2650904969.5310 0.0000 0.0000 0.0000 2650852088.0242 0.0000 2650852088.0242 2650852088.0242 0.0000 1972522820.9915 1972520960.0347 373612.4489 1972522820.9915 1972520960.0347 MINIMIZER SLOWLY MOVING 301 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 2.94429e+09 2.65526e+08 1.42738e+09 2.65526e+08 3.17605e+08 3.02803e+08 1.42738e+09 3.02803e+08 8.88345e+08 GPRESSURE: 3 2.94429e+09 2.65524e+08 1.42738e+09 2.65523e+08 3.17602e+08 3.028e+08 1.42738e+09 3.02802e+08 8.88345e+08 ENERGY: 3 4211.2053 11167.0460 6905.5445 107.7215 -73213.6988 1859211769.4844 0.0000 0.0000 0.0000 1859160947.3030 0.0000 1859160947.3030 1859160947.3030 0.0000 1383413288.3307 1383412158.0671 373612.4489 1383413288.3307 1383412158.0671 LDB: ============= START OF LOAD BALANCING ============== 28.3751 LDB: ============== END OF LOAD BALANCING =============== 28.4132 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28.414 MINIMIZER SLOWLY MOVING 239 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 7.37806e+07 6.97853e+06 6.16185e+07 6.97853e+06 5.27501e+07 4.37815e+07 6.16185e+07 4.37815e+07 1.22565e+08 GPRESSURE: 4 7.37806e+07 6.97554e+06 6.1618e+07 6.9754e+06 5.27466e+07 4.37788e+07 6.16182e+07 4.37798e+07 1.22566e+08 ENERGY: 4 5541.2165 11798.3581 6933.1328 147.7348 -73275.3625 111564883.2713 0.0000 0.0000 0.0000 111516028.3510 0.0000 111516028.3510 111516028.3510 0.0000 83031860.5971 83031052.5600 373612.4489 83031860.5971 83031052.5600 MINIMIZER SLOWLY MOVING 178 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 5.14827e+07 8.8408e+07 -4.92933e+07 8.8408e+07 1.73165e+08 -9.20735e+07 -4.92933e+07 -9.20735e+07 6.11104e+07 GPRESSURE: 5 5.14831e+07 8.84052e+07 -4.92946e+07 8.84052e+07 1.73163e+08 -9.20762e+07 -4.92942e+07 -9.20744e+07 6.11111e+07 ENERGY: 5 6643.3748 12335.9152 6950.2736 166.0305 -73351.7815 191925175.5902 0.0000 0.0000 0.0000 191877919.4028 0.0000 191877919.4028 191877919.4028 0.0000 95252745.7610 95252240.5859 373612.4489 95252745.7610 95252240.5859 MINIMIZER SLOWLY MOVING 130 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 1.5315e+08 3.70925e+07 -6.90105e+07 3.70925e+07 9.98786e+06 -1.72865e+07 -6.90105e+07 -1.72865e+07 3.26276e+07 GPRESSURE: 6 1.5315e+08 3.70894e+07 -6.90114e+07 3.70893e+07 9.98581e+06 -1.72892e+07 -6.90114e+07 -1.72874e+07 3.2628e+07 ENERGY: 6 7744.4007 12878.3412 6964.6931 189.9050 -73378.3257 87671768.6320 0.0000 0.0000 0.0000 87626167.6464 0.0000 87626167.6464 87626167.6464 0.0000 65255213.4547 65254766.2169 373612.4489 65255213.4547 65254766.2169 MINIMIZER SLOWLY MOVING 98 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 7 1.90825e+06 -510013 -477986 -510013 334761 2941.84 -477986 2941.84 493714 GPRESSURE: 7 1.90872e+06 -513163 -478714 -513844 333551 835.72 -478761 1709.79 493758 ENERGY: 7 8660.4826 13288.5506 6979.3690 207.4993 -73406.3726 1210071.9025 0.0000 0.0000 0.0000 1165801.4315 0.0000 1165801.4315 1165801.4315 0.0000 912240.2565 912011.2652 373612.4489 912240.2565 912011.2652 MINIMIZER SLOWLY MOVING 74 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 8 135422 -34652 -376.601 -34652 91414.5 -29599.3 -376.601 -29599.3 133490 GPRESSURE: 8 136253 -37459.5 -1221.55 -38443.4 90624.4 -31226 -1323.26 -30731 132396 ENERGY: 8 9379.5599 13634.8746 6986.6118 218.1140 -73414.2550 146120.1351 0.0000 0.0000 0.0000 102925.0404 0.0000 102925.0404 102925.0404 0.0000 120108.7608 119757.7467 373612.4489 120108.7608 119757.7467 MINIMIZER SLOWLY MOVING 45 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 9 75698.5 -8668.52 248.455 -8668.52 60857.6 -10242.2 248.455 -10242.2 75855.8 GPRESSURE: 9 75609.4 -10914.2 -316.511 -12078.5 59905.3 -12190.6 -1109.88 -11666 74606.3 ENERGY: 9 9993.8071 13922.9765 6989.7393 223.0011 -73414.1486 80152.0128 0.0000 0.0000 0.0000 37867.3882 0.0000 37867.3882 37867.3882 0.0000 70803.9786 70040.3456 373612.4489 70803.9786 70040.3456 MINIMIZER SLOWLY MOVING 24 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 10 63020.2 -5117.79 -1744.72 -5117.79 54505.2 -4222.94 -1744.72 -4222.94 59581.1 GPRESSURE: 10 62268.3 -7396.47 -2772.84 -8174.6 53250.3 -5986.82 -2910.81 -5887.3 58052.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 10457.1600 14126.1266 6992.6214 235.0857 -73389.4423 64532.1172 0.0000 0.0000 0.0000 22953.6685 0.0000 22953.6685 22953.6685 0.0000 59035.5445 57856.8699 373612.4489 59035.5445 57856.8699 MINIMIZER SLOWLY MOVING 10 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 11 59210.2 -3586.59 -2438.56 -3586.59 52360.3 -2734.72 -2438.56 -2734.72 55452.8 GPRESSURE: 11 58292.8 -5896.53 -3278.65 -6334.27 51096.3 -4737.81 -3485.9 -4620.92 53666.6 ENERGY: 11 10566.8612 14184.0368 6995.0408 238.6791 -73388.7645 60061.0037 0.0000 0.0000 0.0000 18656.8571 0.0000 18656.8571 18656.8571 0.0000 55674.4295 54351.8901 373612.4489 55674.4295 54351.8901 MINIMIZER SLOWLY MOVING 5 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 12 58182.2 -3260.35 -2679.11 -3260.35 51970.6 -2141.68 -2679.11 -2141.68 54113.5 GPRESSURE: 12 57238 -5497.82 -3472.19 -5975.08 50689 -4149.89 -3724.87 -3828.65 52341.3 ENERGY: 12 10646.4891 14251.6184 6995.5853 236.4722 -73386.1828 58869.3755 0.0000 0.0000 0.0000 17613.3576 0.0000 17613.3576 17613.3576 0.0000 54755.4328 53422.7467 373612.4489 54755.4328 53422.7467 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 6.72669e+08 TO 672669 PRESSURE: 13 57639.7 -3240.52 -2680.1 -3240.52 51498.9 -2101.72 -2680.1 -2101.72 53628.1 GPRESSURE: 13 56560 -5449.52 -3452.41 -5911.75 50085.1 -4066.4 -3722.24 -3752.49 51775.5 ENERGY: 13 10647.1242 14251.9525 6995.6455 236.5286 -73394.5058 58217.6985 0.0000 0.0000 0.0000 16954.4434 0.0000 16954.4434 16954.4434 0.0000 54255.5607 52806.8662 373612.4489 54255.5607 52806.8662 PRESSURE: 14 57106 -3220.56 -2680.83 -3220.56 51035.3 -2062.63 -2680.83 -2062.63 53151 GPRESSURE: 14 55894.3 -5401.41 -3432.84 -5849.21 49493.1 -3985.05 -3719.26 -3678.51 51220 ENERGY: 14 10647.8853 14252.3463 6995.7092 236.5875 -73402.8345 57577.3435 0.0000 0.0000 0.0000 16307.0373 0.0000 16307.0373 16307.0373 0.0000 53764.1124 52202.4944 373612.4489 53764.1124 52202.4944 PRESSURE: 15 56065.1 -3180.43 -2681.69 -3180.43 50131.6 -1987.07 -2681.69 -1987.07 52220.8 GPRESSURE: 15 54599.1 -5305.89 -3394.45 -5726.56 48343.4 -3828.66 -3712.47 -3536.92 50139.3 ENERGY: 15 10649.7847 14253.3127 6995.8471 236.7130 -73419.4492 56329.6263 0.0000 0.0000 0.0000 15045.8347 0.0000 15045.8347 15045.8347 0.0000 52805.8451 51027.2916 373612.4489 52805.8451 51027.2916 PRESSURE: 16 54083.2 -3099.37 -2681.26 -3099.37 48413.7 -1845.75 -2681.26 -1845.75 50451.8 GPRESSURE: 16 52145.4 -5117.77 -3320.54 -5490.46 46173.2 -3539.23 -3696.09 -3277.27 48092.6 ENERGY: 16 10655.0876 14255.9618 6996.1649 236.9940 -73452.6730 53959.7197 0.0000 0.0000 0.0000 12651.2550 0.0000 12651.2550 12651.2550 0.0000 50982.8762 48803.7328 373612.4489 50982.8762 48803.7328 PRESSURE: 17 50482.4 -2935.47 -2674.35 -2935.47 45302.4 -1598.28 -2674.35 -1598.28 47244.5 GPRESSURE: 17 47730.9 -4754.37 -3184.25 -5052.03 42295.5 -3041.96 -3656.33 -2839.36 44412.1 ENERGY: 17 10671.6684 14264.1255 6996.9684 237.6773 -73518.9421 49675.4056 0.0000 0.0000 0.0000 8326.9030 0.0000 8326.9030 8326.9030 0.0000 47676.4554 44812.8168 373612.4489 47676.4554 44812.8168 PRESSURE: 18 44493.3 -2608.98 -2651.57 -2608.98 40156.3 -1218.41 -2651.57 -1218.41 41927.5 GPRESSURE: 18 40527.8 -4083.08 -2957.76 -4289.71 36037.7 -2300.36 -3573.52 -2213.08 38405 ENERGY: 18 10728.4026 14291.9274 6999.2507 239.5340 -73650.8512 42621.5847 0.0000 0.0000 0.0000 1229.8480 0.0000 1229.8480 1229.8480 0.0000 42192.3847 38323.4780 373612.4489 42192.3847 38323.4780 PRESSURE: 19 36027 -1987.77 -2652.24 -1987.77 32916.9 -782.17 -2652.24 -782.17 34433.1 GPRESSURE: 19 30737.2 -2934.1 -2693.48 -3089.43 27601.1 -1458.56 -3519.62 -1599.46 30189.7 ENERGY: 19 10933.5176 14393.6502 7006.5475 245.2802 -73912.7216 32859.1326 0.0000 0.0000 0.0000 -8474.5936 0.0000 -8474.5936 -8474.5936 0.0000 34459.0073 29509.3293 373612.4489 34459.0073 29509.3293 LDB: ============= START OF LOAD BALANCING ============== 31.18 LDB: Largest compute 26 load 0.098167 is 4.2% of average load 2.358727 LDB: Average compute 0.009763 is 0.4% of average load 2.358727 LDB: Partitioning computes with target load 0.235873 LDB: Increased migratable compute count from 855 to 855 LDB: Largest unpartitionable compute is 0.010036 LDB: ============== END OF LOAD BALANCING =============== 31.2137 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31.224 PRESSURE: 20 27741.4 -812.233 -3386.47 -812.233 25278.4 -699.586 -3386.47 -699.586 26909.7 GPRESSURE: 20 22370.5 -762.34 -3156 -1279.36 19351.1 -1056.43 -4776.33 -1967.48 22521.4 Info: Initial time: 4 CPUs 0.172608 s/step 1.99778 days/ns 2558.49 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 11688.7626 14786.1049 7030.8264 265.8589 -74432.1258 23643.3164 0.0000 0.0000 0.0000 -17017.2565 0.0000 -17017.2565 -17017.2565 0.0000 26643.1948 21414.3183 373612.4489 26643.1948 21414.3183 PRESSURE: 21 55778.6 1884.61 -33085.6 1884.61 24249.6 -1475.81 -33085.6 -1475.81 52248.2 GPRESSURE: 21 70904.9 16876.4 -32709.4 -176.447 17722.3 -1536.57 -55619.9 -18394.5 50618.4 ENERGY: 21 14399.5628 16364.2277 7113.1727 356.0301 -75464.2952 49891.2364 0.0000 0.0000 0.0000 12659.9346 0.0000 12659.9346 12659.9346 0.0000 44092.1226 46415.1973 373612.4489 44092.1226 46415.1973 LINE MINIMIZER BRACKET: DX 6.4e-05 0.000128 DU -8542.66 29677.2 DUDX -2.31484e+08 -5.03416e+07 6.08151e+08 PRESSURE: 22 27148.4 -558.303 -3790.78 -558.303 24419.1 -781.272 -3790.78 -781.272 26279 GPRESSURE: 22 22148 -178.941 -3523.15 -936.461 18504.4 -1104.65 -5520.29 -2325.23 21982.9 ENERGY: 22 11891.5907 14895.7232 7036.9537 271.6259 -74535.5684 22975.4560 0.0000 0.0000 0.0000 -17464.2189 0.0000 -17464.2189 -17464.2189 0.0000 25948.8550 20878.4129 373612.4489 25948.8550 20878.4129 LINE MINIMIZER BRACKET: DX 1.28e-05 0.0001152 DU -446.962 30124.2 DUDX -5.03416e+07 -1.93046e+07 6.08151e+08 PRESSURE: 23 26934.3 -315.166 -4293.6 -315.166 23788.7 -882.227 -4293.6 -882.227 25967.1 GPRESSURE: 23 22432.1 457.351 -3995.78 -621.288 17907.6 -1179.42 -6468.24 -2776.25 21782.6 ENERGY: 23 12088.0849 15003.4282 7042.8250 277.3423 -74628.5225 22698.7554 0.0000 0.0000 0.0000 -17518.0866 0.0000 -17518.0866 -17518.0866 0.0000 25563.3699 20707.4495 373612.4489 25563.3699 20707.4495 LDB: ============= START OF LOAD BALANCING ============== 31.9968 LDB: ============== END OF LOAD BALANCING =============== 31.9968 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31.9976 LINE MINIMIZER BRACKET: DX 1.152e-05 0.00010368 DU -53.8677 30178 DUDX -1.93046e+07 1.0338e+07 6.08151e+08 PRESSURE: 24 26971.8 -400.699 -4102.96 -400.699 23991.1 -844.526 -4102.96 -844.526 26045.4 GPRESSURE: 24 22277.6 223.742 -3815.15 -730.679 18096.3 -1150.38 -6106.29 -2604.92 21819.4 ENERGY: 24 12018.9647 14965.3766 7040.7647 275.3164 -74596.5181 22757.8959 0.0000 0.0000 0.0000 -17538.1998 0.0000 -17538.1998 -17538.1998 0.0000 25669.4244 20731.1054 373612.4489 25669.4244 20731.1054 LINE MINIMIZER BRACKET: DX 7.55391e-06 3.96609e-06 DU -73.9808 20.1132 DUDX -1.93046e+07 -144340 1.0338e+07 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.29102e+09 TO 1.29102e+06 PRESSURE: 25 23999.9 -1196.63 -2208.08 -1196.63 23480.3 -371.66 -2208.08 -371.66 24367.6 GPRESSURE: 25 17846.7 -1675.26 -1913.6 -1630.8 17489.6 -683.742 -2856.41 -1076.07 20069.9 ENERGY: 25 11943.5468 14932.5478 7039.6728 274.4769 -74611.6103 20498.0385 0.0000 0.0000 0.0000 -19923.3275 0.0000 -19923.3275 -19923.3275 0.0000 23949.2414 18468.7251 373612.4489 23949.2414 18468.7251 PRESSURE: 26 23525.2 -1501.18 -1928.85 -1501.18 23197 -195.846 -1928.85 -195.846 23922.5 GPRESSURE: 26 17312.3 -2031.55 -1669.47 -1935.51 17201.2 -507.919 -2464.56 -770.003 19611.1 ENERGY: 26 11869.3039 14899.6946 7038.7661 274.2261 -74629.8198 20004.8955 0.0000 0.0000 0.0000 -20542.9337 0.0000 -20542.9337 -20542.9337 0.0000 23548.1961 18041.5308 373612.4489 23548.1961 18041.5308 PRESSURE: 27 24398.6 -2146.56 -1932.04 -2146.56 22966.2 -36.5071 -1932.04 -36.5071 23446 GPRESSURE: 27 18280.2 -2583.73 -1725.57 -2576.74 16969.6 -339.495 -2428.12 -515.808 19116.2 ENERGY: 27 11720.8993 14832.7122 7037.4211 275.7662 -74670.6951 20167.1465 0.0000 0.0000 0.0000 -20636.7498 0.0000 -20636.7498 -20636.7498 0.0000 23603.5925 18121.9963 373612.4489 23603.5925 18121.9963 PRESSURE: 28 36483.5 -9549.42 -125.711 -9549.42 26600.4 -1061.35 -125.711 -1061.35 23172 GPRESSURE: 28 30789.8 -9273.75 -99.5336 -10114.3 20291.6 -1284.22 -539.466 -1319.67 18827 ENERGY: 28 11420.7600 14696.4149 7035.7227 288.6266 -74759.3927 27259.7842 0.0000 0.0000 0.0000 -14058.0843 0.0000 -14058.0843 -14058.0843 0.0000 28751.9826 23302.7877 373612.4489 28751.9826 23302.7877 LINE MINIMIZER BRACKET: DX 8e-06 1.6e-05 DU -93.8161 6578.67 DUDX -8.77935e+07 6.5171e+07 9.92625e+08 PRESSURE: 29 23790.3 -1806.32 -1908.07 -1806.32 23007.5 -87.1389 -1908.07 -87.1389 23622.1 GPRESSURE: 29 17625 -2293.55 -1679.97 -2236.35 17013.6 -394.952 -2416.78 -600.771 19298.5 ENERGY: 29 11783.9880 14861.3582 7037.9266 274.7576 -74652.8762 19955.0364 0.0000 0.0000 0.0000 -20739.8095 0.0000 -20739.8095 -20739.8095 0.0000 23473.2911 17979.0639 373612.4489 23473.2911 17979.0639 LINE MINIMIZER BRACKET: DX 4.61e-06 3.39e-06 DU -196.876 103.06 DUDX -8.77935e+07 -1.57787e+06 6.5171e+07 PRESSURE: 30 23834.6 -1833.95 -1910.21 -1833.95 22999.1 -81.0805 -1910.21 -81.0805 23603.3 GPRESSURE: 30 17673.7 -2316.81 -1684.25 -2263.83 17005.2 -388.476 -2417.56 -591.07 19279 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 11777.6979 14858.5110 7037.8723 274.8340 -74654.6334 19966.3913 0.0000 0.0000 0.0000 -20739.3268 0.0000 -20739.3268 -20739.3268 0.0000 23478.9818 17985.9581 373612.4489 23478.9818 17985.9581 LINE MINIMIZER BRACKET: DX 4.61e-06 3.39e-07 DU -196.876 0.482621 DUDX -8.77935e+07 -1.57787e+06 4.45054e+06 PRESSURE: 31 23801.6 -1813.47 -1908.61 -1813.47 23005.2 -85.5257 -1908.61 -85.5257 23617.1 GPRESSURE: 31 17637.5 -2299.56 -1681.07 -2243.46 17011.3 -393.231 -2416.96 -598.194 19293.3 ENERGY: 31 11782.3350 14860.6102 7037.9123 274.7772 -74653.3360 19957.8225 0.0000 0.0000 0.0000 -20739.8789 0.0000 -20739.8789 -20739.8789 0.0000 23474.6377 17980.7249 373612.4489 23474.6377 17980.7249 LINE MINIMIZER BRACKET: DX 8.9104e-08 2.49896e-07 DU -0.0694677 0.552089 DUDX -1.57787e+06 -2154.06 4.45054e+06 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.24098e+08 TO 124098 PRESSURE: 32 23038 -1576.19 -1899.09 -1576.19 22585.2 -81.2371 -1899.09 -81.2371 23257.3 GPRESSURE: 32 16936.2 -2056.62 -1689.34 -1988.95 16638.6 -386.23 -2376.14 -543.739 18933.6 ENERGY: 32 11633.9787 14784.6952 7035.3332 272.3601 -74702.0664 19356.9708 0.0000 0.0000 0.0000 -21618.7285 0.0000 -21618.7285 -21618.7285 0.0000 22960.1799 17502.8131 373612.4489 22960.1799 17502.8131 PRESSURE: 33 22522.7 -1427.67 -1906.4 -1427.67 22225.1 -77.1009 -1906.4 -77.1009 22926 GPRESSURE: 33 16486.9 -1896.67 -1713.77 -1825.31 16327.1 -378.704 -2354.79 -497.174 18610.7 ENERGY: 33 11488.1520 14709.7877 7032.8635 270.1205 -74750.7060 18906.9620 0.0000 0.0000 0.0000 -22342.8204 0.0000 -22342.8204 -22342.8204 0.0000 22557.9255 17141.5646 373612.4489 22557.9255 17141.5646 PRESSURE: 34 21869.4 -1259.65 -1939.95 -1259.65 21627 -80.6519 -1939.95 -80.6519 22337.9 GPRESSURE: 34 15971 -1702.32 -1778.05 -1630.18 15835.3 -374.287 -2337.7 -434.089 18060.4 ENERGY: 34 11203.8462 14563.2350 7028.2341 266.1461 -74847.7002 18264.7843 0.0000 0.0000 0.0000 -23521.4545 0.0000 -23521.4545 -23521.4545 0.0000 21944.7812 16622.2106 373612.4489 21944.7812 16622.2106 PRESSURE: 35 21172.3 -1091.3 -2026 -1091.3 20766.3 -163.794 -2026 -163.794 21419.1 GPRESSURE: 35 15559.2 -1492.47 -1911.5 -1408.16 15234.5 -436.79 -2344.86 -437.297 17281.1 ENERGY: 35 10663.3439 14284.6444 7019.9179 260.0394 -75040.9726 17523.7890 0.0000 0.0000 0.0000 -25289.2380 0.0000 -25289.2380 -25289.2380 0.0000 21119.2498 16024.9506 373612.4489 21119.2498 16024.9506 PRESSURE: 36 20793.4 -681.536 -2349.19 -681.536 20231.4 -839.064 -2349.19 -839.064 20597.6 GPRESSURE: 36 15805.9 -1034.99 -2263.39 -813.81 15476.2 -1044.61 -2610.18 -1124.61 16916.1 ENERGY: 36 9692.4785 13792.0235 7006.0501 254.0322 -75426.9710 17509.7224 0.0000 0.0000 0.0000 -27172.6643 0.0000 -27172.6643 -27172.6643 0.0000 20540.8150 16066.0408 373612.4489 20540.8150 16066.0408 PRESSURE: 37 23835.1 773.107 -2568.68 773.107 28663.9 -9169.19 -2568.68 -9169.19 26415.7 GPRESSURE: 37 20716.4 -115.022 505.077 702.527 27224.7 -12508.4 -2433.46 -10442.6 26736 ENERGY: 37 8278.9758 13049.5612 6988.4446 261.1606 -76207.2827 26912.9994 0.0000 0.0000 0.0000 -20716.1411 0.0000 -20716.1411 -20716.1411 0.0000 26304.9044 24892.3816 373612.4489 26304.9044 24892.3816 LINE MINIMIZER BRACKET: DX 6.4e-05 0.000128 DU -1883.43 6456.52 DUDX -4.62657e+07 -1.07836e+07 1.44672e+08 PRESSURE: 38 20855.2 -531.965 -2463.11 -531.965 20364.3 -1116.13 -2463.11 -1116.13 20637.3 GPRESSURE: 38 16007.6 -875.931 -2360.52 -602.859 15822.3 -1309.75 -2733.99 -1436.71 17075 ENERGY: 38 9516.9041 13703.9542 7003.6963 253.6855 -75504.3432 17772.1024 0.0000 0.0000 0.0000 -27254.0006 0.0000 -27254.0006 -27254.0006 0.0000 20618.9230 16301.6325 373612.4489 20618.9230 16301.6325 LINE MINIMIZER BRACKET: DX 1.28e-05 0.0001152 DU -81.3363 6537.86 DUDX -1.07836e+07 -1.7767e+06 1.44672e+08 PRESSURE: 39 20950.8 -367.764 -2581.73 -367.764 20575.2 -1428.89 -2581.73 -1428.89 20748.8 GPRESSURE: 39 16234.7 -703.159 -2450.63 -375.692 16245.8 -1618.61 -2867.62 -1792.31 17306 ENERGY: 39 9364.6615 13627.5449 7001.6975 253.5931 -75574.0851 18102.5466 0.0000 0.0000 0.0000 -27224.0414 0.0000 -27224.0414 -27224.0414 0.0000 20758.2734 16595.5038 373612.4489 20758.2734 16595.5038 LDB: ============= START OF LOAD BALANCING ============== 34.6868 LDB: Largest compute 35 load 0.091830 is 3.8% of average load 2.417132 LDB: Average compute 0.010018 is 0.4% of average load 2.417132 LDB: TIME 34.7216 LOAD: AVG 2.41713 MAX 2.55534 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 None MEM: 2558.57 MB LDB: TIME 34.7247 LOAD: AVG 2.41713 MAX 2.41717 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 TorusLB MEM: 2558.57 MB LDB: ============== END OF LOAD BALANCING =============== 34.7265 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34.7315 LINE MINIMIZER BRACKET: DX 1.28e-05 1.152e-05 DU -81.3363 29.9592 DUDX -1.07836e+07 -1.7767e+06 7.10919e+06 PRESSURE: 40 20871.5 -500.993 -2486 -500.993 20399.7 -1174.36 -2486 -1174.36 20653.8 GPRESSURE: 40 16050.2 -843.196 -2378.8 -559.664 15899.2 -1366.49 -2759.5 -1502.75 17114.7 Info: Initial time: 4 CPUs 0.171203 s/step 1.98151 days/ns 2560.41 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 9485.5573 13688.2313 7003.2815 253.6502 -75518.4928 17831.6398 0.0000 0.0000 0.0000 -27256.1327 0.0000 -27256.1327 -27256.1327 0.0000 20641.6782 16354.7107 373612.4489 20641.6782 16354.7107 LINE MINIMIZER BRACKET: DX 2.33791e-06 9.18209e-06 DU -2.13205 32.0913 DUDX -1.7767e+06 -34747.5 7.10919e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.93259e+08 TO 193259 PRESSURE: 41 19611.8 -959.554 -1909.37 -959.554 19530 -700.702 -1909.37 -700.702 19584.6 GPRESSURE: 41 15048.3 -1345.31 -1864.12 -997.342 15276.3 -838.136 -2075.57 -913.413 16286.5 ENERGY: 41 9164.2336 13511.7238 6998.1062 251.9674 -75683.5551 16759.0971 0.0000 0.0000 0.0000 -28998.4270 0.0000 -28998.4270 -28998.4270 0.0000 19575.4784 15537.0149 373612.4489 19575.4784 15537.0149 PRESSURE: 42 18956.3 -1066.39 -1780.22 -1066.39 18924.2 -512.135 -1780.22 -512.135 18970.7 GPRESSURE: 42 14686.3 -1460.73 -1769.78 -1085.42 14940.6 -603.178 -1917.52 -689.991 15912.4 ENERGY: 42 8869.7573 13348.3770 6993.3032 250.7228 -75849.8544 16284.1797 0.0000 0.0000 0.0000 -30103.5143 0.0000 -30103.5143 -30103.5143 0.0000 18950.3906 15179.7751 373612.4489 18950.3906 15179.7751 PRESSURE: 43 18203.6 -1069.63 -1904.9 -1069.63 18024.5 -391.357 -1904.9 -391.357 18284 GPRESSURE: 43 14533.6 -1510.62 -1946.73 -1098.7 14583.4 -442.028 -2012.13 -531.493 15744 ENERGY: 43 8361.0456 13060.5908 6984.9039 249.5877 -76185.1439 15986.5213 0.0000 0.0000 0.0000 -31542.4947 0.0000 -31542.4947 -31542.4947 0.0000 18170.7144 14953.6620 373612.4489 18170.7144 14953.6620 PRESSURE: 44 17889.5 -1434.13 -3064.91 -1434.13 18024.8 -948.834 -3064.91 -948.834 19378.6 GPRESSURE: 44 15403.6 -2274.47 -3217.16 -1524.84 15814.1 -1120.53 -3241.26 -1054.5 18028.7 ENERGY: 44 7679.4440 12629.1133 6973.3596 253.1696 -76861.0798 17924.5601 0.0000 0.0000 0.0000 -31401.4331 0.0000 -31401.4331 -31401.4331 0.0000 18430.9842 16415.4541 373612.4489 18430.9842 16415.4541 LINE MINIMIZER BRACKET: DX 2.46724e-05 4.93447e-05 DU -1438.98 141.062 DUDX -7.58731e+07 -4.24523e+07 7.13111e+07 PRESSURE: 45 17850.9 -1132.44 -2264.4 -1132.44 17550.5 -453.678 -2264.4 -453.678 18226 GPRESSURE: 45 14738.8 -1698.35 -2358.25 -1203.12 14639.5 -525.319 -2368.93 -570.135 16220.7 ENERGY: 45 7983.8697 12835.8443 6978.5987 250.2476 -76501.3193 16319.5895 0.0000 0.0000 0.0000 -32133.1695 0.0000 -32133.1695 -32133.1695 0.0000 17875.8412 15199.6553 373612.4489 17875.8412 15199.6553 LINE MINIMIZER BRACKET: DX 2.31158e-05 2.62289e-05 DU -590.675 731.736 DUDX -4.24523e+07 -5.90574e+06 7.13111e+07 PRESSURE: 46 17831.7 -1149.17 -2322.12 -1149.17 17534 -476.052 -2322.12 -476.052 18268.5 GPRESSURE: 46 14782.4 -1735.55 -2422.17 -1224.31 14686.9 -553.425 -2429.18 -590.61 16326.5 ENERGY: 46 7947.3753 12812.9353 6977.9835 250.4331 -76537.2445 16406.9357 0.0000 0.0000 0.0000 -32141.5815 0.0000 -32141.5815 -32141.5815 0.0000 17878.0527 15265.2547 373612.4489 17878.0527 15265.2547 LINE MINIMIZER BRACKET: DX 2.62289e-06 2.36061e-05 DU -8.41196 740.148 DUDX -5.90574e+06 -463113 7.13111e+07 PRESSURE: 47 17818.4 -1166.34 -2377.66 -1166.34 17528.1 -499.928 -2377.66 -499.928 18317.6 GPRESSURE: 47 14825.6 -1772.36 -2483.29 -1245.22 14739.5 -583.106 -2487.68 -612.926 16433.1 ENERGY: 47 7915.6568 12792.7533 6977.4476 250.6199 -76569.5979 16496.5519 0.0000 0.0000 0.0000 -32136.5684 0.0000 -32136.5684 -32136.5684 0.0000 17888.0092 15332.6992 373612.4489 17888.0092 15332.6992 LINE MINIMIZER BRACKET: DX 2.62289e-06 2.36061e-06 DU -8.41196 5.01306 DUDX -5.90574e+06 -463113 4.75912e+06 PRESSURE: 48 17830.2 -1150.79 -2327.52 -1150.79 17533 -478.271 -2327.52 -478.271 18272.9 GPRESSURE: 48 14786.5 -1739.08 -2428.13 -1226.32 14691.7 -556.196 -2434.85 -592.666 16336.6 ENERGY: 48 7944.1553 12810.8986 6977.9292 250.4509 -76540.4767 16415.4151 0.0000 0.0000 0.0000 -32141.6276 0.0000 -32141.6276 -32141.6276 0.0000 17878.6968 15271.6281 373612.4489 17878.6968 15271.6281 LINE MINIMIZER BRACKET: DX 2.36061e-07 2.12454e-06 DU -0.0461316 5.05919 DUDX -463113 44627.9 4.75912e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.39446e+08 TO 139446 PRESSURE: 49 15816.4 -870.165 -1738.47 -870.165 15379.5 -394.818 -1738.47 -394.818 16280.5 GPRESSURE: 49 13190.9 -1435.47 -1770.95 -971.868 12933.2 -540.419 -1804.25 -436.276 14898.1 ENERGY: 49 7700.8136 12638.9143 6973.0028 251.4094 -76888.6713 14482.7871 0.0000 0.0000 0.0000 -34841.7442 0.0000 -34841.7442 -34841.7442 0.0000 15825.4778 13674.0532 373612.4489 15825.4778 13674.0532 PRESSURE: 50 14435.9 -754.132 -1504.83 -754.132 13822.3 -348.827 -1504.83 -348.827 14897.1 GPRESSURE: 50 12294.4 -1287.1 -1484.67 -857.202 11844 -544.311 -1574.4 -308.214 14093.4 TIMING: 50 CPU: 9.20629, 0.178298/step Wall: 9.20629, 0.178298/step, 0.195632 hours remaining, 2559.917969 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 7550.0781 12521.2475 6969.5733 254.1472 -77236.7848 13405.0370 0.0000 0.0000 0.0000 -36536.7016 0.0000 -36536.7016 -36536.7016 0.0000 14385.1439 12743.9307 373612.4489 14385.1439 12743.9307 PRESSURE: 51 12649.7 -516.665 -1410.69 -516.665 11577.7 -390.315 -1410.69 -390.315 13113.9 GPRESSURE: 51 11390.8 -1039.33 -1154.17 -587.371 10710.7 -644.197 -1287.95 56.8417 13445.1 ENERGY: 51 7488.9174 12352.6156 6966.3069 265.6233 -77933.6926 12611.8833 0.0000 0.0000 0.0000 -38248.3461 0.0000 -38248.3461 -38248.3461 0.0000 12447.1033 11848.8595 373612.4489 12447.1033 11848.8595 PRESSURE: 52 346619 -4580.94 -392730 -4580.94 10390.2 6169.31 -392730 6169.31 469001 GPRESSURE: 52 309169 -38941.6 -376787 -4150.46 12115.3 4890.76 -347039 47237 454760 ENERGY: 52 8741.6247 12502.0279 6964.8921 313.9837 -79336.0957 369878.1513 0.0000 0.0000 0.0000 319064.5839 0.0000 319064.5839 319064.5839 0.0000 275336.6733 258681.3910 373612.4489 275336.6733 258681.3910 LINE MINIMIZER BRACKET: DX 5.24564e-05 0.000104913 DU -1711.64 357313 DUDX -5.20955e+07 -1.04266e+07 1.5225e+09 PRESSURE: 53 12485 -445.395 -1506.86 -445.395 11224.1 -412.047 -1506.86 -412.047 12972.7 GPRESSURE: 53 11267 -1069.37 -1130.95 -508.055 10599.5 -679.993 -1155.63 287.78 13472.4 ENERGY: 53 7519.8429 12336.2211 6966.0541 268.9342 -78073.3135 12694.5630 0.0000 0.0000 0.0000 -38287.6982 0.0000 -38287.6982 -38287.6982 0.0000 12227.2698 11779.6171 373612.4489 12227.2698 11779.6171 LINE MINIMIZER BRACKET: DX 1.04913e-05 9.44216e-05 DU -39.3521 357352 DUDX -1.04266e+07 3.7862e+06 1.5225e+09 PRESSURE: 54 12516.7 -464.482 -1474.1 -464.482 11310 -406.141 -1474.1 -406.141 12995.1 GPRESSURE: 54 11300.3 -1052.88 -1133.47 -529.231 10624.1 -670.245 -1196.68 215.7 13458.3 ENERGY: 54 7510.4886 12339.5670 6966.1083 268.0704 -78038.2476 12661.8016 0.0000 0.0000 0.0000 -38292.2118 0.0000 -38292.2118 -38292.2118 0.0000 12273.9308 11794.2009 373612.4489 12273.9308 11794.2009 LINE MINIMIZER BRACKET: DX 7.85619e-06 2.63509e-06 DU -43.8657 4.51362 DUDX -1.04266e+07 -295796 3.7862e+06 PRESSURE: 55 12513.2 -462.613 -1477.07 -462.613 11301.4 -406.719 -1477.07 -406.719 12992.4 GPRESSURE: 55 11297.1 -1054.2 -1133.1 -527.157 10621.5 -671.197 -1192.86 222.393 13459.4 ENERGY: 55 7511.3750 12339.2091 6966.1026 268.1558 -78041.7550 12664.6736 0.0000 0.0000 0.0000 -38292.2389 0.0000 -38292.2389 -38292.2389 0.0000 12268.9732 11792.6617 373612.4489 12268.9732 11792.6617 LINE MINIMIZER BRACKET: DX 2.63509e-07 2.37159e-06 DU -0.0271119 4.54073 DUDX -295796 93919.3 3.7862e+06 LINE MINIMIZER REDUCING GRADIENT FROM 5.93035e+07 TO 59303.5 PRESSURE: 56 10029.8 -404.278 -1440.9 -404.278 9432.82 -268.658 -1440.9 -268.658 11231.3 GPRESSURE: 56 9693.4 -822.381 -1265.51 -599.998 9144.46 -488.066 -1021.81 370.711 12165.4 ENERGY: 56 7468.4635 12178.8910 6960.4419 263.1391 -78459.8714 10967.2552 0.0000 0.0000 0.0000 -40621.6808 0.0000 -40621.6808 -40621.6808 0.0000 10231.2931 10334.4186 373612.4489 10231.2931 10334.4186 PRESSURE: 57 8243.68 -341.049 -1286.8 -341.049 8004.44 -333.888 -1286.8 -333.888 9829.71 GPRESSURE: 57 8624.06 -687.693 -1182.65 -581.48 8308.16 -603.735 -868.229 278.884 11419.8 ENERGY: 57 7583.9988 12098.1699 6955.8050 258.7345 -78880.1987 9992.6515 0.0000 0.0000 0.0000 -41990.8390 0.0000 -41990.8390 -41990.8390 0.0000 8692.6078 9450.6784 373612.4489 8692.6078 9450.6784 PRESSURE: 58 5311.77 -183.144 -1025.84 -183.144 5928.49 -807.898 -1025.84 -807.898 7693.16 GPRESSURE: 58 7131.93 -506.894 -1169.15 -603.274 7500.59 -1451.37 -541.551 -193.318 10958.5 ENERGY: 58 8365.1555 12139.6139 6949.3805 250.8945 -79727.5034 9148.4942 0.0000 0.0000 0.0000 -42873.9648 0.0000 -42873.9648 -42873.9648 0.0000 6311.1369 8530.3515 373612.4489 6311.1369 8530.3515 PRESSURE: 59 1220.56 500.658 -890.478 500.658 8798.82 -6687.97 -890.478 -6687.97 9275.68 GPRESSURE: 59 5573.97 491.525 -2561.99 -4598.29 13096.4 -12679 2996.44 -6011.4 20590.7 ENERGY: 59 12418.4762 12913.2134 6945.1053 238.5514 -81447.7064 14731.7554 0.0000 0.0000 0.0000 -34200.6047 0.0000 -34200.6047 -34200.6047 0.0000 6431.6838 13087.0213 373612.4489 6431.6838 13087.0213 LDB: ============= START OF LOAD BALANCING ============== 38.4767 LDB: Largest compute 5 load 0.131958 is 3.7% of average load 3.538130 LDB: Average compute 0.014617 is 0.4% of average load 3.538130 LDB: TIME 38.5184 LOAD: AVG 3.53813 MAX 3.56302 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 None MEM: 2567.91 MB LDB: TIME 38.5215 LOAD: AVG 3.53813 MAX 3.56302 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2567.91 MB LDB: TIME 38.5543 LOAD: AVG 3.53813 MAX 3.56302 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2567.91 MB LDB: ============== END OF LOAD BALANCING =============== 38.5553 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38.5555 LINE MINIMIZER BRACKET: DX 0.000123169 0.000246339 DU -883.126 8673.36 DUDX -1.68256e+07 2.64885e+06 9.70629e+07 PRESSURE: 60 5674.36 -207.323 -1056.07 -207.323 6146.2 -712.632 -1056.07 -712.632 7927.86 GPRESSURE: 60 7298.4 -528.001 -1154.77 -585.733 7549.15 -1275.76 -594.414 -106.154 10933.7 Info: Initial time: 4 CPUs 0.186915 s/step 2.16337 days/ns 2568.21 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 8214.1172 12119.5448 6950.0454 251.9099 -79612.6827 9182.1417 0.0000 0.0000 0.0000 -42894.9237 0.0000 -42894.9237 -42894.9237 0.0000 6582.8083 8593.7336 373612.4489 6582.8083 8593.7336 LINE MINIMIZER BRACKET: DX 0.000106556 1.66138e-05 DU -904.085 20.9589 DUDX -1.68256e+07 -106807 2.64885e+06 PRESSURE: 61 5637.72 -204.956 -1052.98 -204.956 6123.42 -721.588 -1052.98 -721.588 7903.56 GPRESSURE: 61 7281.37 -525.874 -1155.97 -587.178 7543.36 -1292.2 -589.337 -114.434 10934.7 ENERGY: 61 8228.5596 12121.3573 6949.9765 251.8079 -79624.1450 9177.5781 0.0000 0.0000 0.0000 -42894.8657 0.0000 -42894.8657 -42894.8657 0.0000 6554.9008 8586.4849 373612.4489 6554.9008 8586.4849 LINE MINIMIZER BRACKET: DX 0.000106556 1.66138e-06 DU -904.085 0.0580572 DUDX -1.68256e+07 -106807 164601 LINE MINIMIZER REDUCING GRADIENT FROM 5.21453e+07 TO 52145.3 PRESSURE: 62 3824.37 -442.104 -634.253 -442.104 4069.68 -272.399 -634.253 -272.399 5621.24 GPRESSURE: 62 6288.54 -527.978 -732.604 -515.549 6544.71 -502.388 -503.594 -177.376 8970.41 ENERGY: 62 8310.4702 11959.5417 6933.2767 214.5116 -80132.3180 7551.9076 0.0000 0.0000 0.0000 -45162.6103 0.0000 -45162.6103 -45162.6103 0.0000 4505.0966 7267.8851 373612.4489 4505.0966 7267.8851 PRESSURE: 63 2386.39 -606.458 -410.469 -606.458 2748.94 -349.83 -410.469 -349.83 4213.51 GPRESSURE: 63 5737.85 -637.319 -600.313 -710.082 6037.34 -577.816 -322.843 -403.127 8241.35 ENERGY: 63 8782.8474 11966.4372 6922.2080 200.0553 -80645.3281 6963.2229 0.0000 0.0000 0.0000 -45810.5572 0.0000 -45810.5572 -45810.5572 0.0000 3116.2811 6672.1794 373612.4489 3116.2811 6672.1794 PRESSURE: 64 864.975 -1765.54 378.721 -1765.54 1147.61 -886.212 378.721 -886.212 2460.26 GPRESSURE: 64 8386.09 -1466.99 -790.404 -4069.73 6131.65 -463.922 802.632 -1235.94 8344.18 ENERGY: 64 10922.5993 12511.0435 6916.5408 230.7114 -81683.8624 7795.9126 0.0000 0.0000 0.0000 -43307.0548 0.0000 -43307.0548 -43307.0548 0.0000 1490.9460 7620.6366 373612.4489 1490.9460 7620.6366 LINE MINIMIZER BRACKET: DX 9.89698e-05 0.00019794 DU -647.947 2503.5 DUDX -1.23431e+07 -916833 2.94407e+07 PRESSURE: 65 2134.5 -656.533 -364.701 -656.533 2513.19 -375.429 -364.701 -375.429 3968.93 GPRESSURE: 65 5704.73 -673.664 -580.921 -798.796 5970.99 -598.948 -281.717 -455.886 8149.3 ENERGY: 65 8924.1854 11988.6751 6920.7729 199.6340 -80748.4899 6909.1830 0.0000 0.0000 0.0000 -45806.0394 0.0000 -45806.0394 -45806.0394 0.0000 2872.2078 6608.3403 373612.4489 2872.2078 6608.3403 LINE MINIMIZER BRACKET: DX 9.89698e-05 1.9794e-05 DU -647.947 4.5178 DUDX -1.23431e+07 -916833 1.39154e+06 PRESSURE: 66 2283.89 -625.589 -392.315 -625.589 2653.33 -359.745 -392.315 -359.745 4114.24 GPRESSURE: 66 5720.56 -651.202 -592.124 -742.798 6009.31 -586.312 -306.611 -423.91 8202.35 ENERGY: 66 8837.5490 11974.4894 6921.6061 199.7911 -80686.6012 6938.9460 0.0000 0.0000 0.0000 -45814.2196 0.0000 -45814.2196 -45814.2196 0.0000 3017.1559 6644.0728 373612.4489 3017.1559 6644.0728 LINE MINIMIZER BRACKET: DX 7.92427e-06 1.18697e-05 DU -3.66237 8.18017 DUDX -916833 -1187.94 1.39154e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.51336e+07 TO 25133.6 PRESSURE: 67 2166.2 -554.474 -449.541 -554.474 2213.46 -103.088 -449.541 -103.088 3868.41 GPRESSURE: 67 5257.72 -564.422 -677.565 -484.38 5193.41 -390.16 -545.9 -162.746 7742.82 ENERGY: 67 8234.4920 11752.6590 6910.5828 183.8512 -80741.6560 6242.7378 0.0000 0.0000 0.0000 -47417.3331 0.0000 -47417.3331 -47417.3331 0.0000 2749.3567 6064.6498 373612.4489 2749.3567 6064.6498 PRESSURE: 68 2277.85 -649.841 -513.51 -649.841 2281.67 -341.859 -513.51 -341.859 4689.71 GPRESSURE: 68 5246.87 -843.508 -952.722 -546.148 5213.19 -930.9 -996.1 -621.867 9322.63 ENERGY: 68 7782.0647 11625.3112 6902.3122 176.5021 -80799.4908 6426.2409 0.0000 0.0000 0.0000 -47887.0596 0.0000 -47887.0596 -47887.0596 0.0000 3083.0752 6594.2308 373612.4489 3083.0752 6594.2308 PRESSURE: 69 4515.5 -2299.39 -1308.85 -2299.39 6503.45 -9789.4 -1308.85 -9789.4 39169.5 GPRESSURE: 69 9448.03 -5784.96 -4895.08 1717.15 12866.3 -24386.6 -22353.3 -13533.3 100097 ENERGY: 69 7337.1925 11660.2112 6894.7685 183.7581 -80924.5176 24441.2023 0.0000 0.0000 0.0000 -30407.3849 0.0000 -30407.3849 -30407.3849 0.0000 16729.4753 40803.7710 373612.4489 16729.4753 40803.7710 LINE MINIMIZER BRACKET: DX 0.000117899 0.000235797 DU -469.726 17479.7 DUDX -9.12561e+06 2.74389e+06 2.88671e+08 PRESSURE: 70 2232.08 -617.118 -490.262 -617.118 2229.75 -242.122 -490.262 -242.122 4374.66 GPRESSURE: 70 5201.03 -750.224 -857.57 -523.496 5139.42 -723.847 -833.419 -455.043 8670.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 7862.1355 11643.4850 6903.7843 177.3529 -80787.4405 6289.5704 0.0000 0.0000 0.0000 -47911.1125 0.0000 -47911.1125 -47911.1125 0.0000 2945.4973 6337.0169 373612.4489 2945.4973 6337.0169 LINE MINIMIZER BRACKET: DX 9.38575e-05 2.40412e-05 DU -493.779 24.0528 DUDX -9.12561e+06 -610489 2.74389e+06 PRESSURE: 71 2239.62 -622.692 -494.072 -622.692 2237.84 -258.351 -494.072 -258.351 4426.07 GPRESSURE: 71 5207.31 -766.069 -873.414 -527.576 5150.06 -757.643 -859.846 -482.845 8774.86 ENERGY: 71 7846.4832 11639.7330 6903.4968 177.1671 -80789.7189 6310.2440 0.0000 0.0000 0.0000 -47912.5949 0.0000 -47912.5949 -47912.5949 0.0000 2967.8445 6377.4114 373612.4489 2967.8445 6377.4114 LINE MINIMIZER BRACKET: DX 4.5553e-06 1.94859e-05 DU -1.48249 25.5353 DUDX -610489 -33139.2 2.74389e+06 PRESSURE: 72 2243.01 -625.151 -495.763 -625.151 2241.55 -265.653 -495.763 -265.653 4449.16 GPRESSURE: 72 5210.33 -773.084 -880.464 -529.348 5155.08 -772.817 -871.701 -495.252 8821.97 ENERGY: 72 7839.8563 11638.1721 6903.3750 177.0911 -80790.6872 6319.7850 0.0000 0.0000 0.0000 -47912.4077 0.0000 -47912.4077 -47912.4077 0.0000 2977.9051 6395.7958 373612.4489 2977.9051 6395.7958 LINE MINIMIZER BRACKET: DX 4.5553e-06 1.94859e-06 DU -1.48249 0.187231 DUDX -610489 -33139.2 221355 PRESSURE: 73 2240.05 -623.007 -494.286 -623.007 2238.29 -259.278 -494.286 -259.278 4428.99 GPRESSURE: 73 5207.68 -766.963 -874.308 -527.805 5150.68 -759.566 -861.346 -484.421 8780.81 ENERGY: 73 7845.6312 11639.5314 6903.4811 177.1572 -80789.8478 6311.4436 0.0000 0.0000 0.0000 -47912.6034 0.0000 -47912.6034 -47912.6034 0.0000 2969.1120 6379.7246 373612.4489 2969.1120 6379.7246 LINE MINIMIZER BRACKET: DX 2.49856e-07 1.69874e-06 DU -0.00843101 0.195662 DUDX -33139.2 -779.01 221355 LINE MINIMIZER REDUCING GRADIENT FROM 6.90081e+07 TO 69008.1 PRESSURE: 74 2524.91 -524.032 -353.9 -524.032 2446.99 -122.985 -353.9 -122.985 4259.46 GPRESSURE: 74 4413.35 -501.593 -400.853 -374.516 4360.87 -293.124 -341.308 -248.148 6487.39 ENERGY: 74 6765.4937 11377.4623 6890.6998 176.1633 -80722.3796 5457.1395 0.0000 0.0000 0.0000 -50055.4210 0.0000 -50055.4210 -50055.4210 0.0000 3077.1192 5087.2022 373612.4489 3077.1192 5087.2022 PRESSURE: 75 3639.88 -1296.41 446.16 -1296.41 4051.08 -1354.84 446.16 -1354.84 5976.26 GPRESSURE: 75 4814.86 -1322.9 398.637 -1202.83 5345.05 -1433.6 566.618 -1650.91 7286.27 ENERGY: 75 6310.3249 11310.9664 6885.5890 192.9182 -80652.4051 6649.7874 0.0000 0.0000 0.0000 -49302.8192 0.0000 -49302.8192 -49302.8192 0.0000 4555.7405 5815.3922 373612.4489 4555.7405 5815.3922 LINE MINIMIZER BRACKET: DX 9.03876e-05 9.03876e-05 DU -2142.82 752.602 DUDX -6.90081e+07 -8.52685e+06 3.42489e+07 PRESSURE: 76 2684.08 -572.013 -284.771 -572.013 2646.81 -259.262 -284.771 -259.262 4541.51 GPRESSURE: 76 4366.11 -551.093 -319.455 -416.234 4378.88 -417.15 -258.863 -410.819 6530.82 ENERGY: 76 6591.8999 11342.3272 6889.3654 179.2958 -80704.8446 5523.7627 0.0000 0.0000 0.0000 -50178.1936 0.0000 -50178.1936 -50178.1936 0.0000 3290.8008 5091.9389 373612.4489 3290.8008 5091.9389 LINE MINIMIZER BRACKET: DX 2.28657e-05 6.75219e-05 DU -122.773 875.374 DUDX -8.52685e+06 -2.00225e+06 3.42489e+07 PRESSURE: 77 2739.91 -596.832 -254.109 -596.832 2721.88 -313.788 -254.109 -313.788 4638.3 GPRESSURE: 77 4363.58 -577.763 -286.301 -440.865 4403.44 -467.433 -223.367 -475.217 6558.59 ENERGY: 77 6548.4000 11334.3914 6888.9442 180.4146 -80699.6614 5563.2133 0.0000 0.0000 0.0000 -50184.2980 0.0000 -50184.2980 -50184.2980 0.0000 3366.6974 5108.5361 373612.4489 3366.6974 5108.5361 LINE MINIMIZER BRACKET: DX 6.75219e-06 6.07697e-05 DU -6.10433 881.479 DUDX -2.00225e+06 226078 3.42489e+07 PRESSURE: 78 2734.09 -594.093 -257.43 -594.093 2713.97 -307.984 -257.43 -307.984 4628.31 GPRESSURE: 78 4363.55 -574.813 -289.846 -438.106 4400.52 -462.071 -227.196 -468.383 6555.47 ENERGY: 78 6552.5921 11335.1356 6888.9872 180.2992 -80700.1825 5558.7945 0.0000 0.0000 0.0000 -50184.3738 0.0000 -50184.3738 -50184.3738 0.0000 3358.7903 5106.5124 373612.4489 3358.7903 5106.5124 LINE MINIMIZER BRACKET: DX 6.07682e-06 6.75374e-07 DU -6.18018 0.075853 DUDX -2.00225e+06 -4950.91 226078 LINE MINIMIZER REDUCING GRADIENT FROM 2.41765e+07 TO 24176.5 PRESSURE: 79 2922.28 -445.216 -347.862 -445.216 2673.95 -85.1224 -347.862 -85.1224 4691.66 GPRESSURE: 79 4110.73 -434.02 -362.488 -259.438 3908.6 -273.289 -354.142 -235.222 6216.06 ENERGY: 79 6166.0274 11173.1606 6882.6494 166.0915 -80630.3384 5138.6256 0.0000 0.0000 0.0000 -51103.7839 0.0000 -51103.7839 -51103.7839 0.0000 3429.2977 4745.1282 373612.4489 3429.2977 4745.1282 LDB: ============= START OF LOAD BALANCING ============== 42.2011 LDB: Largest compute 31 load 0.122529 is 3.7% of average load 3.338358 LDB: Average compute 0.013834 is 0.4% of average load 3.338358 LDB: TIME 42.2058 LOAD: AVG 3.33836 MAX 3.42384 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 None MEM: 2567.93 MB LDB: TIME 42.2094 LOAD: AVG 3.33836 MAX 3.42384 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2567.93 MB LDB: TIME 42.2126 LOAD: AVG 3.33836 MAX 3.37671 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2567.93 MB LDB: ============== END OF LOAD BALANCING =============== 42.2131 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42.2135 PRESSURE: 80 3233.06 -446.377 -262.008 -446.377 2865.05 -129.355 -262.008 -129.355 5117.66 GPRESSURE: 80 4009.09 -450.901 -253.398 -254.327 3671.32 -355.436 -283.828 -274.821 6247.53 Info: Benchmark time: 4 CPUs 0.182199 s/step 2.10879 days/ns 2568.04 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 5824.0716 11033.9930 6877.6344 153.4410 -80560.9414 5058.6451 0.0000 0.0000 0.0000 -51613.1563 0.0000 -51613.1563 -51613.1563 0.0000 3738.5905 4642.6467 373612.4489 3738.5905 4642.6467 PRESSURE: 81 4531.8 -1074.63 610.527 -1074.63 3926.16 -1018.99 610.527 -1018.99 7284.39 GPRESSURE: 81 4536.47 -1153.05 1045.35 -888.213 3962.58 -1688.93 536.095 -1174.98 7892.05 ENERGY: 81 5280.7536 10822.0651 6870.0079 136.0670 -80423.7852 6152.2636 0.0000 0.0000 0.0000 -51162.6280 0.0000 -51162.6280 -51162.6280 0.0000 5247.4503 5463.6990 373612.4489 5247.4503 5463.6990 LINE MINIMIZER BRACKET: DX 6.58185e-05 0.000131637 DU -509.372 450.528 DUDX -1.03277e+07 -5.1726e+06 1.80957e+07 PRESSURE: 82 3482.95 -508.394 -138.775 -508.394 3056.78 -248.101 -138.775 -248.101 5522.58 GPRESSURE: 82 4019.44 -524.627 -96.4462 -315.997 3614.79 -517.54 -170.389 -391.333 6433.82 ENERGY: 82 5640.1608 10960.8040 6875.5738 146.8914 -80519.4378 5148.9582 0.0000 0.0000 0.0000 -51747.0496 0.0000 -51747.0496 -51747.0496 0.0000 4020.7691 4689.3506 373612.4489 4020.7691 4689.3506 LINE MINIMIZER BRACKET: DX 3.96101e-05 9.2027e-05 DU -133.893 584.422 DUDX -5.1726e+06 -1.39669e+06 1.80957e+07 PRESSURE: 83 3551.34 -532.098 -99.3717 -532.098 3111.45 -288.011 -99.3717 -288.011 5637.56 GPRESSURE: 83 4032.97 -551.523 -44.1977 -339.809 3613.06 -572.515 -133.69 -430.95 6501.91 ENERGY: 83 5599.8645 10944.9413 6875.0600 145.5104 -80509.8010 5189.4282 0.0000 0.0000 0.0000 -51754.9965 0.0000 -51754.9965 -51754.9965 0.0000 4100.1155 4715.9798 373612.4489 4100.1155 4715.9798 LINE MINIMIZER BRACKET: DX 9.2027e-06 8.28243e-05 DU -7.9469 592.369 DUDX -1.39669e+06 -316702 1.80957e+07 PRESSURE: 84 3617.13 -557.319 -59.5175 -557.319 3164.66 -328.845 -59.5175 -328.845 5749.26 GPRESSURE: 84 4049.65 -579.869 9.6868 -365.174 3616.02 -629.323 -96.4747 -471.652 6573.19 ENERGY: 84 5564.3990 10931.0370 6874.5433 144.3175 -80501.1673 5233.5918 0.0000 0.0000 0.0000 -51753.2788 0.0000 -51753.2788 -51753.2788 0.0000 4177.0195 4746.2841 373612.4489 4177.0195 4746.2841 LINE MINIMIZER BRACKET: DX 9.2027e-06 8.28243e-06 DU -7.9469 1.71777 DUDX -1.39669e+06 -316702 751597 PRESSURE: 85 3570.76 -539.304 -87.8047 -539.304 3127.11 -299.825 -87.8047 -299.825 5670.45 GPRESSURE: 85 4037.53 -559.646 -28.6611 -347.054 3613.48 -588.89 -122.898 -442.709 6522.39 ENERGY: 85 5589.0686 10940.7030 6874.9095 145.1449 -80507.1905 5201.9610 0.0000 0.0000 0.0000 -51755.4035 0.0000 -51755.4035 -51755.4035 0.0000 4122.7709 4724.4658 373612.4489 4122.7709 4724.4658 LINE MINIMIZER BRACKET: DX 2.50244e-06 5.77999e-06 DU -0.406991 2.12476 DUDX -316702 -4339.77 751597 LINE MINIMIZER REDUCING GRADIENT FROM 3.51057e+07 TO 35105.7 PRESSURE: 86 3628.47 -330.327 -305.277 -330.327 3108.05 8.67561 -305.277 8.67561 5401.63 GPRESSURE: 86 3709.61 -334.669 -332.186 -163.114 3137.45 -212.704 -303.27 -83.021 5769.57 ENERGY: 86 5292.3298 10796.7800 6870.6539 138.3240 -80442.2698 4619.2914 0.0000 0.0000 0.0000 -52724.8907 0.0000 -52724.8907 -52724.8907 0.0000 4046.0478 4205.5419 373612.4489 4046.0478 4205.5419 PRESSURE: 87 3825.02 -259.206 -348.771 -259.206 3245.71 120.796 -348.771 120.796 5479.8 GPRESSURE: 87 3530.55 -261.859 -399.249 -108.885 2859.64 -103.324 -332.146 55.3417 5433.86 ENERGY: 87 5056.2754 10678.2267 6870.8452 147.5149 -80378.4616 4351.3244 0.0000 0.0000 0.0000 -53274.2750 0.0000 -53274.2750 -53274.2750 0.0000 4183.5099 3941.3493 373612.4489 4183.5099 3941.3493 PRESSURE: 88 4309.06 -195.161 -363.123 -195.161 3643.13 226.287 -363.123 226.287 6016.4 GPRESSURE: 88 3296.9 -218.814 -434.395 -75.0383 2500.23 -34.5912 -339.372 171.804 5237.31 ENERGY: 88 4800.6819 10510.1915 6858.3645 210.7252 -80252.4610 4168.8331 0.0000 0.0000 0.0000 -53703.6648 0.0000 -53703.6648 -53703.6648 0.0000 4656.1950 3678.1444 373612.4489 4656.1950 3678.1444 PRESSURE: 89 5536.49 -4.10577 3.16416 -4.10577 4679.68 970.53 3.16416 970.53 9816.05 GPRESSURE: 89 3276.36 -181.03 5.40571 3.31749 2246.83 645.355 216.211 706.815 8191.09 ENERGY: 89 5408.3301 10501.6224 6837.3796 253.9600 -79999.8144 5624.5196 0.0000 0.0000 0.0000 -51374.0027 0.0000 -51374.0027 -51374.0027 0.0000 6677.4081 4571.4277 373612.4489 6677.4081 4571.4277 LINE MINIMIZER BRACKET: DX 8.19901e-05 0.00016398 DU -429.39 2329.66 DUDX -1.01262e+07 -701128 4.30769e+07 PRESSURE: 90 4412.47 -185.33 -367.984 -185.33 3729.09 249.621 -367.984 249.621 6171.93 GPRESSURE: 90 3262.84 -216.906 -441.102 -72.9947 2444.89 -20.4904 -342.71 191.627 5263.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 4789.4683 10488.7678 6854.5380 221.3097 -80227.3374 4174.4336 0.0000 0.0000 0.0000 -53698.8200 0.0000 -53698.8200 -53698.8200 0.0000 4771.1651 3657.0531 373612.4489 4771.1651 3657.0531 LINE MINIMIZER BRACKET: DX 8.19901e-05 1.6398e-05 DU -429.39 4.84482 DUDX -1.01262e+07 -701128 1.31827e+06 PRESSURE: 91 4345.16 -191.682 -364.675 -191.682 3673.18 233.954 -364.675 233.954 6069.09 GPRESSURE: 91 3284.39 -217.975 -436.699 -74.1915 2480.22 -30.155 -340.453 178.456 5243.69 ENERGY: 91 4795.0975 10502.1458 6856.8589 214.6651 -80243.6239 4169.1277 0.0000 0.0000 0.0000 -53705.7289 0.0000 -53705.7289 -53705.7289 0.0000 4695.8121 3669.4373 373612.4489 4695.8121 3669.4373 LINE MINIMIZER BRACKET: DX 5.76829e-06 1.06297e-05 DU -2.06408 6.9089 DUDX -701128 -12437.8 1.31827e+06 LINE MINIMIZER REDUCING GRADIENT FROM 9.51244e+06 TO 9512.44 PRESSURE: 92 4200.14 -186.129 -284.936 -186.129 3526.56 220.16 -284.936 220.16 5852.41 GPRESSURE: 92 3028.28 -208.538 -335.78 -65.5075 2241.64 -56.2778 -285.457 120.043 4883.05 ENERGY: 92 4527.1243 10250.4630 6848.1758 189.9138 -80362.4292 3953.4951 0.0000 0.0000 0.0000 -54593.2572 0.0000 -54593.2572 -54593.2572 0.0000 4526.3665 3384.3259 373612.4489 4526.3665 3384.3259 PRESSURE: 93 4062.27 -185.361 -204.622 -185.361 3376.93 207.041 -204.622 207.041 5685.85 GPRESSURE: 93 2800.8 -209.231 -234.226 -63.5992 2021.74 -82.7877 -226.171 65.1971 4611.05 ENERGY: 93 4329.8553 10034.3081 6840.6186 173.7943 -80481.1514 3798.3041 0.0000 0.0000 0.0000 -55304.2708 0.0000 -55304.2708 -55304.2708 0.0000 4375.0182 3144.5291 373612.4489 4375.0182 3144.5291 PRESSURE: 94 3804.16 -199.577 -19.587 -199.577 3065.92 188.175 -19.587 188.175 5462.35 GPRESSURE: 94 2410.97 -248.818 9.02172 -79.0133 1632.07 -138.121 -79.7445 -41.3804 4280.28 ENERGY: 94 4150.3011 9716.1696 6826.9724 156.3164 -80718.0099 3648.4736 0.0000 0.0000 0.0000 -56219.7768 0.0000 -56219.7768 -56219.7768 0.0000 4110.8102 2774.4382 373612.4489 4110.8102 2774.4382 PRESSURE: 95 3610.04 -323.479 624.055 -323.479 2527.62 91.2844 624.055 91.2844 5407.46 GPRESSURE: 95 2097.43 -569.7 1015.88 -310.838 1180.13 -411.013 595.967 -392.792 4506.56 ENERGY: 95 4669.1208 9614.5884 6810.3615 154.0302 -81188.8690 4143.1090 0.0000 0.0000 0.0000 -55797.6592 0.0000 -55797.6592 -55797.6592 0.0000 3848.3743 2594.7082 373612.4489 3848.3743 2594.7082 LINE MINIMIZER BRACKET: DX 0.000264213 0.000528426 DU -915.506 422.118 DUDX -4.74238e+06 -2.15747e+06 4.12181e+06 PRESSURE: 96 3656.84 -226.016 158.957 -226.016 2841.13 173.773 158.957 173.773 5374.12 GPRESSURE: 96 2195.44 -321.232 266.242 -111.668 1402.18 -194.216 71.8458 -135.451 4208.08 ENERGY: 96 4202.7345 9592.7308 6818.9528 151.3514 -80890.2289 3683.8708 0.0000 0.0000 0.0000 -56440.5886 0.0000 -56440.5886 -56440.5886 0.0000 3957.3643 2601.9043 373612.4489 3957.3643 2601.9043 LINE MINIMIZER BRACKET: DX 0.00019282 0.000335606 DU -220.812 642.929 DUDX -2.15747e+06 -101690 4.12181e+06 PRESSURE: 97 3637.91 -232.358 195.527 -232.358 2803.62 170.304 195.527 170.304 5365.4 GPRESSURE: 97 2166.54 -338.575 321.535 -120.431 1368.36 -206.878 104.58 -154.832 4211.48 ENERGY: 97 4227.8432 9581.2761 6817.7536 151.0081 -80920.1050 3704.6029 0.0000 0.0000 0.0000 -56437.6210 0.0000 -56437.6210 -56437.6210 0.0000 3935.6421 2582.1236 373612.4489 3935.6421 2582.1236 LINE MINIMIZER BRACKET: DX 0.00019282 3.35606e-05 DU -220.812 2.96756 DUDX -2.15747e+06 -101690 276798 PRESSURE: 98 3651.57 -227.652 168.554 -227.652 2831.04 172.888 168.554 172.888 5371.6 GPRESSURE: 98 2187.45 -325.717 280.674 -113.887 1392.95 -197.492 80.3643 -140.53 4208.52 ENERGY: 98 4208.9837 9589.3717 6818.6259 151.2454 -80898.2037 3688.9563 0.0000 0.0000 0.0000 -56441.0206 0.0000 -56441.0206 -56441.0206 0.0000 3951.4051 2596.3070 373612.4489 3951.4051 2596.3070 LINE MINIMIZER BRACKET: DX 8.97562e-06 2.4585e-05 DU -0.432064 3.39962 DUDX -101690 -1139.88 276798 LINE MINIMIZER REDUCING GRADIENT FROM 1.38736e+07 TO 13873.6 PRESSURE: 99 2809.12 -275.491 31.1336 -275.491 2039.3 159.029 31.1336 159.029 4285.59 GPRESSURE: 99 1779.62 -333.895 120.969 -172.757 1015.02 -214.856 35.9092 -127.395 3412.09 ENERGY: 99 4245.8115 9399.6378 6807.2512 115.6495 -81340.5764 3410.7460 0.0000 0.0000 0.0000 -57361.4805 0.0000 -57361.4805 -57361.4805 0.0000 3044.6696 2068.9085 373612.4489 3044.6696 2068.9085 PRESSURE: 100 2039.78 -319.815 -7.9114 -319.815 1330 132.446 -7.9114 132.446 3662.94 GPRESSURE: 100 1551.18 -335.374 39.2796 -221.498 829.893 -283.511 171.929 -177.175 3229.49 Info: Benchmark time: 4 CPUs 0.18364 s/step 2.12547 days/ns 2568.17 MB memory TIMING: 100 CPU: 18.5091, 0.186055/step Wall: 18.5091, 0.186055/step, 0.20156 hours remaining, 2568.167969 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 4471.7079 9381.0266 6795.9696 103.4496 -81778.1691 3535.4286 0.0000 0.0000 0.0000 -57490.5869 0.0000 -57490.5869 -57490.5869 0.0000 2344.2388 1870.1879 373612.4489 2344.2388 1870.1879 PRESSURE: 101 2401.34 -1197.01 -1316.08 -1197.01 2325.11 -477.293 -1316.08 -477.293 5235.38 GPRESSURE: 101 2727.94 -1464.33 -2064.37 -671.651 6490.64 -1776.12 707.939 -2043.13 8116.85 ENERGY: 101 5551.3535 9824.1408 6796.3618 111.8940 -82634.8171 7351.7747 0.0000 0.0000 0.0000 -52999.2925 0.0000 -52999.2925 -52999.2925 0.0000 3320.6099 5778.4757 373612.4489 3320.6099 5778.4757 LINE MINIMIZER BRACKET: DX 0.0001621 0.0003242 DU -129.106 4491.29 DUDX -3.05944e+06 1.62312e+06 4.39011e+07 PRESSURE: 102 2289.71 -304.512 6.32061 -304.512 1553.54 147.798 6.32061 147.798 3835.49 GPRESSURE: 102 1608.81 -334.781 70.7425 -208.613 859.292 -245.25 118.27 -139.929 3232.92 ENERGY: 102 4374.0422 9368.3542 6799.1734 105.7087 -81631.9413 3453.1637 0.0000 0.0000 0.0000 -57531.4991 0.0000 -57531.4991 -57531.4991 0.0000 2559.5812 1900.3433 373612.4489 2559.5812 1900.3433 LINE MINIMIZER BRACKET: DX 0.000107729 5.43705e-05 DU -170.019 40.9122 DUDX -3.05944e+06 -77564.7 1.62312e+06 PRESSURE: 103 2264.21 -306.02 5.06108 -306.02 1530.38 146.688 5.06108 146.688 3816.34 GPRESSURE: 103 1602.08 -334.835 67.9103 -210.129 854.511 -248.11 123.34 -142.263 3229.51 ENERGY: 103 4382.7962 9368.7721 6798.7955 105.4148 -81646.5997 3459.3233 0.0000 0.0000 0.0000 -57531.4978 0.0000 -57531.4978 -57531.4978 0.0000 2536.9751 1895.3671 373612.4489 2536.9751 1895.3671 LINE MINIMIZER BRACKET: DX 0.000107729 5.43705e-06 DU -170.019 0.00136226 DUDX -3.05944e+06 -77564.7 82005.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.06079e+07 TO 10607.9 PRESSURE: 104 1356.36 -319.092 -117.198 -319.092 606.371 179.711 -117.198 179.711 2788.13 GPRESSURE: 104 1327.11 -261.64 -110.766 -154.846 614.943 -257.636 -55.7209 -162.471 2817.35 ENERGY: 104 4351.0209 9289.6191 6788.9227 99.4619 -82142.0775 3339.7064 0.0000 0.0000 0.0000 -58273.3465 0.0000 -58273.3465 -58273.3465 0.0000 1583.6192 1586.4672 373612.4489 1583.6192 1586.4672 PRESSURE: 105 993.17 -703.85 -94.643 -703.85 245.011 -126.002 -94.643 -126.002 2192.05 GPRESSURE: 105 1950.16 -459.071 129.723 -840.559 974.566 -1069.77 58.7638 -731.886 3195.33 ENERGY: 105 4510.8619 9326.1057 6782.7025 97.9931 -82624.6846 4013.9228 0.0000 0.0000 0.0000 -57893.0986 0.0000 -57893.0986 -57893.0986 0.0000 1143.4109 2040.0210 373612.4489 1143.4109 2040.0210 LINE MINIMIZER BRACKET: DX 0.00016584 0.00016584 DU -741.849 380.248 DUDX -1.06079e+07 -2.03698e+06 9.19741e+06 PRESSURE: 106 1186.65 -345.541 -135.867 -345.541 427.173 153.202 -135.867 153.202 2600.69 GPRESSURE: 106 1329.98 -261.732 -126.525 -184.553 608.342 -324.511 -77.1958 -231.325 2814.94 ENERGY: 106 4370.8435 9287.8491 6787.3038 98.7701 -82257.2161 3388.1229 0.0000 0.0000 0.0000 -58324.3267 0.0000 -58324.3267 -58324.3267 0.0000 1404.8378 1584.4216 373612.4489 1404.8378 1584.4216 LINE MINIMIZER BRACKET: DX 3.90099e-05 0.00012683 DU -50.9802 431.228 DUDX -2.03698e+06 -519660 9.19741e+06 PRESSURE: 107 1138.28 -358.525 -140.26 -358.525 375.383 140.441 -140.26 140.441 2545.24 GPRESSURE: 107 1341.74 -264.676 -127.077 -202.496 613.224 -355.488 -80.4938 -260.569 2823.97 ENERGY: 107 4379.6077 9288.6479 6786.8143 98.5945 -82294.4363 3413.4440 0.0000 0.0000 0.0000 -58327.3279 0.0000 -58327.3279 -58327.3279 0.0000 1352.9656 1592.9774 373612.4489 1352.9656 1592.9774 LINE MINIMIZER BRACKET: DX 1.2683e-05 0.000114147 DU -3.00124 434.229 DUDX -519660 51828.1 9.19741e+06 PRESSURE: 108 1142.94 -357.101 -139.871 -357.101 380.38 141.815 -139.871 141.815 2550.66 GPRESSURE: 108 1340.28 -264.297 -127.154 -200.465 612.546 -352.151 -80.2659 -257.487 2822.84 ENERGY: 108 4378.6797 9288.5377 6786.8626 98.6110 -82290.7202 3410.6698 0.0000 0.0000 0.0000 -58327.3593 0.0000 -58327.3593 -58327.3593 0.0000 1357.9908 1591.8858 373612.4489 1357.9908 1591.8858 LINE MINIMIZER BRACKET: DX 1.14147e-05 1.2683e-06 DU -3.03264 0.0313975 DUDX -519660 -7463.23 51828.1 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.25022e+07 TO 12502.2 PRESSURE: 109 954.68 -229.161 -173.14 -229.161 104.133 241.951 -173.14 241.951 2093.33 GPRESSURE: 109 1031.86 -212.282 -146.084 -108.547 145.743 38.5659 -176.347 141.325 2142.01 ENERGY: 109 3707.4125 9004.5856 6776.7244 85.3015 -82420.3145 2821.4246 0.0000 0.0000 0.0000 -60024.8658 0.0000 -60024.8658 -60024.8658 0.0000 1050.7143 1106.5393 373612.4489 1050.7143 1106.5393 PRESSURE: 110 1010.51 -163.005 -405.186 -163.005 155.347 82.295 -405.186 82.295 2602.38 GPRESSURE: 110 1085.84 -186.763 -355.638 -70.049 189.344 -37.0816 -412.779 37.8246 2746.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 3399.4213 8808.5919 6768.2083 90.7349 -82537.4995 3013.7068 0.0000 0.0000 0.0000 -60456.8363 0.0000 -60456.8363 -60456.8363 0.0000 1256.0806 1340.4774 373612.4489 1256.0806 1340.4774 PRESSURE: 111 5134.68 2063.8 -5570.35 2063.8 2634.21 57.3662 -5570.35 57.3662 25978.9 GPRESSURE: 111 3966.52 766.043 -4883.43 -1500.45 254.251 2204.48 -17989.7 -7755.11 34698.5 ENERGY: 111 3793.1303 8698.4612 6767.5237 164.6174 -82768.1034 16536.7929 0.0000 0.0000 0.0000 -46807.5780 0.0000 -46807.5780 -46807.5780 0.0000 11249.2569 12973.0967 373612.4489 11249.2569 12973.0967 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -431.97 13649.3 DUDX -3.77485e+06 731124 1.31101e+08 PRESSURE: 112 987.728 -176.914 -344.358 -176.914 139.766 120.009 -344.358 120.009 2456.76 GPRESSURE: 112 1059.58 -194.346 -296.975 -80.4295 171.266 -10.8645 -347.543 68.8851 2576.65 ENERGY: 112 3423.4643 8832.5589 6769.1044 88.9961 -82520.1013 2937.7915 0.0000 0.0000 0.0000 -60468.1859 0.0000 -60468.1859 -60468.1859 0.0000 1194.7521 1269.1646 373612.4489 1194.7521 1269.1646 LINE MINIMIZER BRACKET: DX 0.000217305 3.86949e-05 DU -443.32 11.3497 DUDX -3.77485e+06 -124509 731124 PRESSURE: 113 990.666 -175 -352.572 -175 141.889 114.817 -352.572 114.817 2476.3 GPRESSURE: 113 1062.96 -193.356 -304.831 -79.0351 173.705 -14.3307 -356.234 64.755 2599.48 ENERGY: 113 3419.3829 8828.8575 6768.9596 89.2373 -82522.6951 2947.7007 0.0000 0.0000 0.0000 -60468.5571 0.0000 -60468.5571 -60468.5571 0.0000 1202.9517 1278.7136 373612.4489 1202.9517 1278.7136 LINE MINIMIZER BRACKET: DX 5.76546e-06 3.29294e-05 DU -0.371139 11.7208 DUDX -124509 -4043.35 731124 LINE MINIMIZER REDUCING GRADIENT FROM 1.53446e+07 TO 15344.6 PRESSURE: 114 864.96 -233.315 -155.102 -233.315 144.712 189.292 -155.102 189.292 2131.39 GPRESSURE: 114 933.784 -213.548 -119.677 -163.373 178.761 112.043 11.6428 131.273 2327.18 ENERGY: 114 3183.6068 8625.8152 6763.7749 102.1283 -82606.2067 2665.4617 0.0000 0.0000 0.0000 -61265.4199 0.0000 -61265.4199 -61265.4199 0.0000 1047.0215 1146.5741 373612.4489 1047.0215 1146.5741 PRESSURE: 115 1004.31 -431.792 -1.04362 -431.792 526.851 -241.436 -1.04362 -241.436 4917.75 GPRESSURE: 115 1098.21 -330.039 250.407 -708.211 527.663 -1165.3 1814.32 -829.11 6967.54 ENERGY: 115 3106.8943 8477.2812 6759.8127 127.1564 -82686.8974 4111.3647 0.0000 0.0000 0.0000 -60104.3883 0.0000 -60104.3883 -60104.3883 0.0000 2149.6375 2864.4700 373612.4489 2149.6375 2864.4700 LINE MINIMIZER BRACKET: DX 0.000115354 0.000115354 DU -796.863 1161.03 DUDX -1.53446e+07 -972176 3.37425e+07 PRESSURE: 116 866.752 -239.755 -150.494 -239.755 152.241 180.296 -150.494 180.296 2210.01 GPRESSURE: 116 933.746 -216.744 -116.345 -173.854 187.652 100.209 55.6308 108.344 2438.57 ENERGY: 116 3168.8359 8608.4953 6763.3436 104.1488 -82614.3821 2699.6207 0.0000 0.0000 0.0000 -61269.9377 0.0000 -61269.9377 -61269.9377 0.0000 1076.3356 1186.6546 373612.4489 1076.3356 1186.6546 LINE MINIMIZER BRACKET: DX 1.15354e-05 0.000103818 DU -4.51775 1165.55 DUDX -972176 209705 3.37425e+07 PRESSURE: 117 866.319 -238.577 -151.285 -238.577 150.793 182.04 -151.285 182.04 2194.77 GPRESSURE: 117 933.666 -216.16 -116.929 -171.905 185.968 102.695 47.3161 112.813 2416.98 ENERGY: 117 3171.2969 8611.4759 6763.4180 103.7864 -82612.9598 2692.8390 0.0000 0.0000 0.0000 -61270.1436 0.0000 -61270.1436 -61270.1436 0.0000 1070.6288 1178.8697 373612.4489 1070.6288 1178.8697 LINE MINIMIZER BRACKET: DX 9.52404e-06 2.01134e-06 DU -4.7237 0.205947 DUDX -972176 -6093.6 209705 LINE MINIMIZER REDUCING GRADIENT FROM 8.26367e+06 TO 8263.67 PRESSURE: 118 827.875 -225.093 -145.571 -225.093 135.565 186.624 -145.571 186.624 1877.36 GPRESSURE: 118 912.384 -213.588 -100.42 -161.123 173.018 133.114 -55.9773 193.407 2046.06 ENERGY: 118 3076.8667 8515.5361 6759.8869 106.6230 -82654.3914 2492.0809 0.0000 0.0000 0.0000 -61703.3978 0.0000 -61703.3978 -61703.3978 0.0000 946.9324 1043.8211 373612.4489 946.9324 1043.8211 PRESSURE: 119 801.28 -218.545 -153.718 -218.545 125.434 180.98 -153.718 180.98 1717.69 GPRESSURE: 119 892.671 -208.887 -105.344 -155.076 168.358 149.588 -108.322 221.103 1879.72 ENERGY: 119 3010.4918 8428.4638 6756.3508 111.1260 -82696.0111 2378.8255 0.0000 0.0000 0.0000 -62010.7532 0.0000 -62010.7532 -62010.7532 0.0000 881.4674 980.2512 373612.4489 881.4674 980.2512 PRESSURE: 120 771.932 -220.086 -173.746 -220.086 113.325 147.828 -173.746 147.828 1568.92 GPRESSURE: 120 881.133 -203.232 -119.98 -153.853 179.49 152.925 -160.897 212.194 1771.41 Info: Benchmark time: 4 CPUs 0.206879 s/step 2.39443 days/ns 2567.85 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 2959.7874 8281.5124 6748.8888 124.7850 -82779.7380 2271.5566 0.0000 0.0000 0.0000 -62393.2078 0.0000 -62393.2078 -62393.2078 0.0000 818.0583 944.0098 373612.4489 818.0583 944.0098 PRESSURE: 121 935.325 -242.477 -244.463 -242.477 119.302 1.69045 -244.463 1.69045 1450.21 GPRESSURE: 121 1179.82 -142.384 -129.718 -152.462 298.16 70.1672 -273.029 48.2617 1857.37 ENERGY: 121 3193.6905 8090.0452 6738.0518 162.8899 -82948.2275 2367.0042 0.0000 0.0000 0.0000 -62396.5459 0.0000 -62396.5459 -62396.5459 0.0000 834.9465 1111.7852 373612.4489 834.9465 1111.7852 PRESSURE: 122 2051.24 -558.564 585.044 -558.564 566.798 -681.521 585.044 -681.521 1391.21 GPRESSURE: 122 3079.14 -178.821 625.767 -139.078 1303.98 -736.106 631.451 -574.095 2878.16 ENERGY: 122 5207.3086 7933.9733 6729.7354 176.5798 -83281.9641 3676.2540 0.0000 0.0000 0.0000 -59558.1130 0.0000 -59558.1130 -59558.1130 0.0000 1336.4152 2420.4288 373612.4489 1336.4152 2420.4288 LINE MINIMIZER BRACKET: DX 0.000257344 0.000514688 DU -3.33814 2838.43 DUDX -1.97692e+06 2.12505e+06 7.21725e+06 PRESSURE: 123 793.414 -232.902 -200.195 -232.902 109.216 89.2008 -200.195 89.2008 1497.5 GPRESSURE: 123 945.537 -192.359 -127.138 -159.303 218.97 126.917 -204.958 153.802 1781.43 ENERGY: 123 3019.5555 8169.3036 6742.4388 143.2561 -82864.4339 2264.2366 0.0000 0.0000 0.0000 -62525.6433 0.0000 -62525.6433 -62525.6433 0.0000 800.0440 981.9782 373612.4489 800.0440 981.9782 LINE MINIMIZER BRACKET: DX 0.000129453 0.000127891 DU -132.436 129.097 DUDX -1.97692e+06 -47132.9 2.12505e+06 PRESSURE: 124 800.467 -234.284 -203.773 -234.284 109.436 81.8646 -203.773 81.8646 1492.28 GPRESSURE: 124 959.009 -189.905 -127.6 -159.585 224.802 122.727 -210.429 145.468 1786.38 ENERGY: 124 3031.6841 8160.0371 6741.9219 145.2319 -82872.8138 2268.9757 0.0000 0.0000 0.0000 -62524.9631 0.0000 -62524.9631 -62524.9631 0.0000 800.7258 990.0641 373612.4489 800.7258 990.0641 LINE MINIMIZER BRACKET: DX 0.000129453 1.27891e-05 DU -132.436 0.680195 DUDX -1.97692e+06 -47132.9 154481 PRESSURE: 125 794.977 -233.226 -201.017 -233.226 109.257 87.5021 -201.017 87.5021 1496.26 GPRESSURE: 125 948.564 -191.813 -127.25 -159.376 220.306 125.958 -206.217 151.886 1782.54 ENERGY: 125 3022.3018 8167.0986 6742.3156 143.7189 -82866.3955 2265.2525 0.0000 0.0000 0.0000 -62525.7081 0.0000 -62525.7081 -62525.7081 0.0000 800.1650 983.8036 373612.4489 800.1650 983.8036 LINE MINIMIZER BRACKET: DX 3.00438e-06 9.78475e-06 DU -0.0647467 0.744941 DUDX -47132.9 -43.0745 154481 LINE MINIMIZER REDUCING GRADIENT FROM 4.61499e+06 TO 4614.99 PRESSURE: 126 653.402 -216.53 -175.463 -216.53 85.658 125.622 -175.463 125.622 1464.48 GPRESSURE: 126 748.769 -179.374 -147.921 -162.082 137.841 165.742 -155.449 223.679 1643.72 ENERGY: 126 2841.7607 7835.2436 6730.9472 91.9434 -82985.7809 2036.0660 0.0000 0.0000 0.0000 -63449.8199 0.0000 -63449.8199 -63449.8199 0.0000 734.5117 843.4418 373612.4489 734.5117 843.4418 PRESSURE: 127 581.464 -210.873 -152.8 -210.873 106.4 126.102 -152.8 126.102 1508.32 GPRESSURE: 127 670.174 -166.404 -144.29 -174.323 144.469 161.208 -136.157 230.334 1634.28 ENERGY: 127 2779.4773 7561.5605 6722.4465 79.1250 -83105.3584 1956.6753 0.0000 0.0000 0.0000 -64006.0738 0.0000 -64006.0738 -64006.0738 0.0000 732.0597 816.3063 373612.4489 732.0597 816.3063 PRESSURE: 128 687.096 -248.408 -5.15291 -248.408 508.362 159.557 -5.15291 159.557 1696.08 GPRESSURE: 128 951.677 5.39264 12.4731 -298.074 593.903 193.072 -33.2756 331.405 1853.66 ENERGY: 128 3037.7087 7194.3540 6713.4928 103.7245 -83345.5181 2314.0857 0.0000 0.0000 0.0000 -63982.1523 0.0000 -63982.1523 -63982.1523 0.0000 963.8472 1133.0785 373612.4489 963.8472 1133.0785 LINE MINIMIZER BRACKET: DX 0.000261879 0.000523758 DU -556.254 23.9215 DUDX -2.76167e+06 -1.50658e+06 2.30025e+06 PRESSURE: 129 543.714 -213.787 -108.948 -213.787 196.645 126.026 -108.948 126.026 1577.73 GPRESSURE: 129 668.627 -135.994 -113.808 -203.061 250.118 158.501 -109.868 244.386 1694.47 ENERGY: 129 2838.3017 7353.4659 6717.0819 85.9540 -83221.7763 2000.5889 0.0000 0.0000 0.0000 -64226.3839 0.0000 -64226.3839 -64226.3839 0.0000 772.6974 871.0724 373612.4489 772.6974 871.0724 LINE MINIMIZER BRACKET: DX 0.000254174 0.000269585 DU -220.31 244.232 DUDX -1.50658e+06 -162370 2.30025e+06 PRESSURE: 130 544.456 -215.033 -102.07 -215.033 213.906 126.996 -102.07 126.996 1586.86 GPRESSURE: 130 676.602 -129.8 -107.573 -208.067 270.308 159.425 -105.533 248.216 1705.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 2851.7450 7334.7032 6716.6418 87.3570 -83234.1309 2015.2481 0.0000 0.0000 0.0000 -64228.4357 0.0000 -64228.4357 -64228.4357 0.0000 781.7392 884.0098 373612.4489 781.7392 884.0098 LINE MINIMIZER BRACKET: DX 2.69585e-05 0.000242626 DU -2.05184 246.283 DUDX -162370 11511.7 2.30025e+06 PRESSURE: 131 544.31 -214.895 -102.792 -214.895 212.077 126.879 -102.792 126.879 1585.94 GPRESSURE: 131 675.693 -130.462 -108.244 -207.539 268.178 159.31 -105.996 247.796 1704.03 ENERGY: 131 2850.3370 7336.5510 6716.6848 87.2122 -83232.8928 2013.6672 0.0000 0.0000 0.0000 -64228.4405 0.0000 -64228.4405 -64228.4405 0.0000 780.7752 882.6325 373612.4489 780.7752 882.6325 LINE MINIMIZER BRACKET: DX 2.42626e-05 2.69585e-06 DU -2.05663 0.0047915 DUDX -162370 -6312.91 11511.7 LINE MINIMIZER REDUCING GRADIENT FROM 3.26935e+06 TO 3269.35 PRESSURE: 132 526.774 -214.04 -114.945 -214.04 140.023 128.188 -114.945 128.188 1561.11 GPRESSURE: 132 571.169 -129.434 -108.902 -199.833 135.105 139.774 -133.681 242.087 1619.05 ENERGY: 132 2750.3845 7072.8405 6707.9823 84.8210 -83346.8199 1894.0278 0.0000 0.0000 0.0000 -64836.7637 0.0000 -64836.7637 -64836.7637 0.0000 742.6369 775.1064 373612.4489 742.6369 775.1064 PRESSURE: 133 500.063 -216.257 -116.355 -216.257 98.5682 115.542 -116.355 115.542 1561.96 GPRESSURE: 133 485.958 -134.174 -106.88 -199.032 57.1185 111.352 -146.615 224.746 1580.74 ENERGY: 133 2708.4987 6848.7447 6701.6803 85.6029 -83460.9912 1838.0220 0.0000 0.0000 0.0000 -65278.4424 0.0000 -65278.4424 -65278.4424 0.0000 720.1962 707.9403 373612.4489 720.1962 707.9403 PRESSURE: 134 407.59 -228.823 -85.8664 -228.823 116.408 28.0964 -85.8664 28.0964 1640.76 GPRESSURE: 134 355.915 -163.599 -92.0555 -217.283 74.807 5.99763 -139.505 143.257 1664.21 ENERGY: 134 2798.5225 6522.6852 6696.2595 94.9609 -83689.9204 1915.9797 0.0000 0.0000 0.0000 -65661.5127 0.0000 -65661.5127 -65661.5127 0.0000 721.5873 698.3102 373612.4489 721.5873 698.3102 PRESSURE: 135 262.68 -386.324 248.064 -386.324 1459.39 -946.997 248.064 -946.997 2989.04 GPRESSURE: 135 465.344 -337.212 83.8701 -512.115 1773.8 -834.624 120.99 -698.861 3590.84 ENERGY: 135 3678.3399 6387.8331 6705.2570 134.8658 -84148.1157 3717.5512 0.0000 0.0000 0.0000 -63524.2687 0.0000 -63524.2687 -63524.2687 0.0000 1570.3678 1943.3291 373612.4489 1570.3678 1943.3291 LINE MINIMIZER BRACKET: DX 0.000486713 0.000973427 DU -383.07 2137.24 DUDX -1.48076e+06 -49445.2 5.56459e+06 PRESSURE: 136 384.741 -233.462 -72.4786 -233.462 144.078 -4.16812 -72.4786 -4.16812 1675.45 GPRESSURE: 136 338.488 -172.907 -85.8607 -225.394 114.282 -27.2986 -132.442 116.114 1716.7 ENERGY: 136 2844.5264 6477.4910 6696.1790 97.8643 -83735.7283 1969.2889 0.0000 0.0000 0.0000 -65650.3787 0.0000 -65650.3787 -65650.3787 0.0000 734.7566 723.1561 373612.4489 734.7566 723.1561 LINE MINIMIZER BRACKET: DX 0.000486713 9.73427e-05 DU -383.07 11.134 DUDX -1.48076e+06 -49445.2 281803 PRESSURE: 137 404.202 -229.44 -84.0324 -229.44 119.907 23.6219 -84.0324 23.6219 1645.43 GPRESSURE: 137 353.06 -164.91 -91.2097 -218.362 79.8239 1.29922 -138.571 139.451 1671.14 ENERGY: 137 2804.8630 6515.4310 6696.2288 95.3796 -83696.8257 1923.0489 0.0000 0.0000 0.0000 -65661.8744 0.0000 -65661.8744 -65661.8744 0.0000 723.1789 701.3410 373612.4489 723.1789 701.3410 LINE MINIMIZER BRACKET: DX 1.46898e-05 8.26528e-05 DU -0.361721 11.4958 DUDX -49445.2 -888.688 281803 LINE MINIMIZER REDUCING GRADIENT FROM 3.72862e+06 TO 3728.62 PRESSURE: 138 14.7542 -198.357 -111.989 -198.357 -336.9 90.4148 -111.989 90.4148 1180.69 GPRESSURE: 138 15.6377 -180.286 -178.916 -185.053 -308.02 77.8034 -180.387 199.232 1313.91 ENERGY: 138 2781.6090 6253.0410 6688.1646 90.4316 -84001.2985 1663.7093 0.0000 0.0000 0.0000 -66524.3431 0.0000 -66524.3431 -66524.3431 0.0000 286.1797 340.5087 373612.4489 286.1797 340.5087 PRESSURE: 139 -339.917 -194.742 -103.212 -194.742 -705.182 110.987 -103.212 110.987 775.685 GPRESSURE: 139 -186.613 -201.476 -219.513 -182.452 -508.805 110.09 -166.408 201.223 1108.11 ENERGY: 139 2918.9373 6136.3267 6684.9902 93.3703 -84305.8698 1653.9415 0.0000 0.0000 0.0000 -66818.3038 0.0000 -66818.3038 -66818.3038 0.0000 -89.8046 137.5641 373612.4489 -89.8046 137.5641 PRESSURE: 140 -891.809 -245.1 -224.039 -245.1 -1338.86 391.836 -224.039 391.836 660.767 GPRESSURE: 140 -187.978 -309.1 -506.242 -125.228 -465.647 434.1 130.191 281.45 1856.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 3766.0366 6339.3835 6689.9051 125.4768 -84911.0685 2573.7094 0.0000 0.0000 0.0000 -65416.5571 0.0000 -65416.5571 -65416.5571 0.0000 -523.2993 400.8944 373612.4489 -523.2993 400.8944 LINE MINIMIZER BRACKET: DX 0.000385029 0.000770059 DU -293.961 1401.75 DUDX -1.45987e+06 -56783.5 4.39359e+06 PRESSURE: 141 -410.271 -195.35 -100.455 -195.35 -776.51 117.672 -100.455 117.672 703.206 GPRESSURE: 141 -215.047 -206.987 -227.046 -182.615 -533.361 119.149 -157.922 202.192 1088.45 ENERGY: 141 2967.5058 6130.6848 6684.9050 94.9642 -84366.7757 1677.5110 0.0000 0.0000 0.0000 -66811.2049 0.0000 -66811.2049 -66811.2049 0.0000 -161.1916 113.3481 373612.4489 -161.1916 113.3481 LINE MINIMIZER BRACKET: DX 0.000385029 7.70059e-05 DU -293.961 7.0989 DUDX -1.45987e+06 -56783.5 244499 PRESSURE: 142 -353.366 -194.831 -102.642 -194.831 -718.819 112.135 -102.642 112.135 761.543 GPRESSURE: 142 -192.363 -202.486 -220.879 -182.489 -513.887 111.691 -164.925 201.351 1103.66 ENERGY: 142 2927.6273 6134.7955 6684.9611 93.6475 -84317.4764 1657.7174 0.0000 0.0000 0.0000 -66818.7277 0.0000 -66818.7277 -66818.7277 0.0000 -103.5472 132.4694 373612.4489 -103.5472 132.4694 LINE MINIMIZER BRACKET: DX 1.46763e-05 6.23295e-05 DU -0.423895 7.52279 DUDX -56783.5 -387.648 244499 LINE MINIMIZER REDUCING GRADIENT FROM 2.9102e+06 TO 2910.2 PRESSURE: 143 -723.096 -173.354 -31.6143 -173.354 -1136.2 50.5552 -31.6143 50.5552 261.458 GPRESSURE: 143 -462.903 -171.188 -218.238 -167.269 -848.296 39.237 -128.218 108.067 686.329 ENERGY: 143 2814.1316 5981.2503 6671.2245 83.9341 -84631.2723 1485.8136 0.0000 0.0000 0.0000 -67594.9181 0.0000 -67594.9181 -67594.9181 0.0000 -532.6128 -208.2902 373612.4489 -532.6128 -208.2902 PRESSURE: 144 -1130.61 -160.507 68.3225 -160.507 -1568.66 7.90448 68.3225 7.90448 -261.261 GPRESSURE: 144 -664.672 -150.54 -202.019 -155.868 -1102.35 -17.254 -84.3155 33.7093 373.869 ENERGY: 144 2919.2720 5938.2620 6663.4024 81.6212 -84944.6826 1435.8597 0.0000 0.0000 0.0000 -67906.2653 0.0000 -67906.2653 -67906.2653 0.0000 -986.8455 -464.3843 373612.4489 -986.8455 -464.3843 PRESSURE: 145 -2013.73 -130.482 214.083 -130.482 -2424.83 -24.877 214.083 -24.877 -1503.84 GPRESSURE: 145 -769.858 -115.202 -324.286 -131.271 -1328.46 -67.7684 -119.028 -81.8499 -71.2815 ENERGY: 145 3896.0066 6177.2045 6663.6517 99.6446 -85569.8594 1698.5993 0.0000 0.0000 0.0000 -67034.7527 0.0000 -67034.7527 -67034.7527 0.0000 -1980.8014 -723.1990 373612.4489 -1980.8014 -723.1990 LINE MINIMIZER BRACKET: DX 0.000389876 0.000779752 DU -311.347 871.513 DUDX -1.39785e+06 -194119 2.58635e+06 PRESSURE: 146 -1216.31 -158.413 89.404 -158.413 -1657.03 1.57413 89.404 1.57413 -372.732 GPRESSURE: 146 -695.716 -147.201 -200.279 -153.86 -1143.93 -26.5951 -76.3528 20.4595 318.67 ENERGY: 146 2968.9838 5942.8611 6662.5126 82.0661 -85007.3843 1439.0796 0.0000 0.0000 0.0000 -67911.8811 0.0000 -67911.8811 -67911.8811 0.0000 -1082.0221 -506.9912 373612.4489 -1082.0221 -506.9912 LINE MINIMIZER BRACKET: DX 7.79752e-05 0.000701777 DU -5.61575 877.128 DUDX -194119 52074.5 2.58635e+06 PRESSURE: 147 -1198.23 -158.828 85.0095 -158.828 -1638.45 2.84029 85.0095 2.84029 -349.126 GPRESSURE: 147 -689.493 -147.866 -200.53 -154.256 -1135.47 -24.6967 -77.9423 23.198 330.077 ENERGY: 147 2957.7258 5941.5337 6662.6823 81.9475 -84994.2383 1438.0448 0.0000 0.0000 0.0000 -67912.3041 0.0000 -67912.3041 -67912.3041 0.0000 -1061.9358 -498.2945 373612.4489 -1061.9358 -498.2945 LINE MINIMIZER BRACKET: DX 6.16146e-05 1.63606e-05 DU -6.03881 0.423058 DUDX -194119 180.273 52074.5 LINE MINIMIZER REDUCING GRADIENT FROM 2.62698e+06 TO 2626.98 PRESSURE: 148 -1511.47 -148.314 107.842 -148.314 -1887.12 4.45691 107.842 4.45691 -764.876 GPRESSURE: 148 -948.638 -134.254 -178.096 -149.356 -1363.53 -31.947 -55.6898 45.5772 -79.1581 ENERGY: 148 2913.0847 5909.9697 6651.3285 75.7435 -85280.4868 1252.3486 0.0000 0.0000 0.0000 -68478.0118 0.0000 -68478.0118 -68478.0118 0.0000 -1387.8199 -797.1090 373612.4489 -1387.8199 -797.1090 PRESSURE: 149 -1854.35 -138.149 152.366 -138.149 -2181.53 -10.2521 152.366 -10.2521 -1140.53 GPRESSURE: 149 -1156.1 -125.404 -136.738 -144.818 -1560.75 -54.1195 -15.2734 46.1934 -369.324 ENERGY: 149 2998.4062 5964.6934 6643.0606 74.8370 -85567.3764 1175.4070 0.0000 0.0000 0.0000 -68710.9721 0.0000 -68710.9721 -68710.9721 0.0000 -1725.4691 -1028.7266 373612.4489 -1725.4691 -1028.7266 PRESSURE: 150 -2471.05 -168.275 305.914 -168.275 -2909.65 -87.4501 305.914 -87.4501 -1843.26 GPRESSURE: 150 -1211.24 -172.627 21.8336 -208.179 -1861.68 -145.886 67.4301 -6.94972 -622.362 TIMING: 150 CPU: 29.0921, 0.211661/step Wall: 29.0921, 0.211661/step, 0.226359 hours remaining, 2575.898438 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 3594.4731 6324.3651 6639.9996 88.1365 -86146.1720 1388.2736 0.0000 0.0000 0.0000 -68110.9240 0.0000 -68110.9240 -68110.9240 0.0000 -2407.9863 -1231.7620 373612.4489 -2407.9863 -1231.7620 LINE MINIMIZER BRACKET: DX 0.000359969 0.000719938 DU -232.96 600.048 DUDX -1.09424e+06 -201019 2.15099e+06 PRESSURE: 151 -1925.43 -136.71 163.317 -136.71 -2246.32 -14.8276 163.317 -14.8276 -1215.67 GPRESSURE: 151 -1190.15 -124.687 -126.678 -144.834 -1596.99 -59.9985 -6.24437 44.4293 -417.719 ENERGY: 151 3031.6942 5985.8737 6641.8979 75.2604 -85624.8976 1171.2772 0.0000 0.0000 0.0000 -68718.8942 0.0000 -68718.8942 -68718.8942 0.0000 -1795.8088 -1068.2884 373612.4489 -1795.8088 -1068.2884 LINE MINIMIZER BRACKET: DX 7.19938e-05 0.000647945 DU -7.92207 607.97 DUDX -201019 -18669.9 2.15099e+06 PRESSURE: 152 -1989.65 -135.724 173.674 -135.724 -2306.4 -19.4481 173.674 -19.4481 -1283.35 GPRESSURE: 152 -1218.07 -124.472 -117.179 -145.314 -1628.76 -65.7441 1.86124 42.2915 -458.413 ENERGY: 152 3066.4277 6007.8160 6641.0137 75.8119 -85676.7326 1170.9563 0.0000 0.0000 0.0000 -68714.7070 0.0000 -68714.7070 -68714.7070 0.0000 -1859.7980 -1101.7472 373612.4489 -1859.7980 -1101.7472 LINE MINIMIZER BRACKET: DX 7.19938e-05 6.47945e-05 DU -7.92207 4.18722 DUDX -201019 -18669.9 148923 PRESSURE: 153 -1932.65 -136.567 164.456 -136.567 -2252.97 -15.3206 164.456 -15.3206 -1223.24 GPRESSURE: 153 -1193.44 -124.625 -125.635 -144.847 -1600.59 -60.6206 -5.33189 44.2162 -422.409 ENERGY: 153 3035.3606 5988.1974 6641.7911 75.3142 -85630.7074 1171.0777 0.0000 0.0000 0.0000 -68718.9665 0.0000 -68718.9665 -68718.9665 0.0000 -1802.9543 -1072.1470 373612.4489 -1802.9543 -1072.1470 LINE MINIMIZER BRACKET: DX 7.26174e-06 5.75327e-05 DU -0.0722502 4.25947 DUDX -18669.9 -74.4811 148923 LINE MINIMIZER REDUCING GRADIENT FROM 2.51164e+06 TO 2511.64 PRESSURE: 154 -2040.35 -179.414 198.381 -179.414 -2373.42 4.41602 198.381 4.41602 -1376.53 GPRESSURE: 154 -1360.15 -166.402 -49.5563 -199.469 -1828.96 -25.574 47.4452 73.8132 -663.465 ENERGY: 154 2919.8115 5960.5233 6629.7115 69.9141 -85879.6084 1057.0746 0.0000 0.0000 0.0000 -69242.5733 0.0000 -69242.5733 -69242.5733 0.0000 -1930.0967 -1284.1907 373612.4489 -1930.0967 -1284.1907 PRESSURE: 155 -2035.75 -227.062 261.184 -227.062 -2515.85 10.8299 261.184 10.8299 -1552.51 GPRESSURE: 155 -1292.4 -222.539 86.5603 -248.653 -1996.83 -20.5928 124.96 79.7463 -842.505 ENERGY: 155 2904.6152 5995.2563 6621.5804 68.8775 -86132.3015 1084.9737 0.0000 0.0000 0.0000 -69456.9984 0.0000 -69456.9984 -69456.9984 0.0000 -2034.7030 -1377.2433 373612.4489 -2034.7030 -1377.2433 PRESSURE: 156 9063.92 -827.666 56.3644 -827.666 -2726.16 -92.1481 56.3644 -92.1481 -1760.79 GPRESSURE: 156 19927.4 -3595.41 8093.94 -1096.53 -1937.65 -475.032 -838.1 187.637 -1422.2 ENERGY: 156 3197.1467 6247.8631 6616.0705 83.0187 -86657.1282 6526.0379 0.0000 0.0000 0.0000 -63986.9912 0.0000 -63986.9912 -63986.9912 0.0000 1525.6560 5522.5221 373612.4489 1525.6560 5522.5221 LINE MINIMIZER BRACKET: DX 0.000333299 0.000666598 DU -214.425 5470.01 DUDX -1.15676e+06 -13115 4.07769e+07 PRESSURE: 157 -1987.5 -240.382 282.287 -240.382 -2545.59 9.35246 282.287 9.35246 -1588.83 GPRESSURE: 157 -1199.04 -243.427 141.609 -262.063 -2021.82 -25.5251 149.641 76.9417 -867.92 ENERGY: 157 2913.9947 6009.6425 6620.3915 69.2529 -86183.4728 1123.9802 0.0000 0.0000 0.0000 -69446.2109 0.0000 -69446.2109 -69446.2109 0.0000 -2040.6420 -1362.9252 373612.4489 -2040.6420 -1362.9252 LINE MINIMIZER BRACKET: DX 0.000333299 6.66598e-05 DU -214.425 10.7875 DUDX -1.15676e+06 -13115 352680 PRESSURE: 158 -2032.16 -228.294 263.103 -228.294 -2518.82 10.7286 263.103 10.7286 -1556.14 GPRESSURE: 158 -1285.11 -224.352 91.3051 -249.882 -1999.47 -20.9701 127.214 79.5311 -845.239 ENERGY: 158 2905.3634 5996.5839 6621.4551 68.9058 -86137.4026 1088.1183 0.0000 0.0000 0.0000 -69456.9761 0.0000 -69456.9761 -69456.9761 0.0000 -2035.7058 -1376.6051 373612.4489 -2035.7058 -1376.6051 LINE MINIMIZER BRACKET: DX 0.000333299 6.66598e-06 DU -214.425 0.0223175 DUDX -1.15676e+06 -13115 19818.1 PRESSURE: 159 -2034.36 -227.543 261.949 -227.543 -2517.03 10.7924 261.949 10.7924 -1553.96 GPRESSURE: 159 -1289.55 -223.248 88.4376 -249.133 -1997.89 -20.7383 125.858 79.6646 -843.606 ENERGY: 159 2904.9082 5995.7821 6621.5303 68.8885 -86134.3396 1086.2081 0.0000 0.0000 0.0000 -69457.0224 0.0000 -69457.0224 -69457.0224 0.0000 -2035.1189 -1377.0149 373612.4489 -2035.1189 -1377.0149 LINE MINIMIZER BRACKET: DX 2.65518e-06 4.01079e-06 DU -0.023972 0.0462895 DUDX -13115 -81.7299 19818.1 LINE MINIMIZER REDUCING GRADIENT FROM 2.95902e+06 TO 2959.02 PRESSURE: 160 -2245.24 -223.109 208.546 -223.109 -2526.76 59.1444 208.546 59.1444 -1662.43 GPRESSURE: 160 -1654.26 -210.721 21.4088 -198.634 -2119.77 14.6484 88.0193 103.416 -1073.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 2826.7026 5967.3701 6609.5833 68.5441 -86374.9320 927.8506 0.0000 0.0000 0.0000 -69974.8812 0.0000 -69974.8812 -69974.8812 0.0000 -2144.8107 -1615.9003 373612.4489 -2144.8107 -1615.9003 PRESSURE: 161 -2379.39 -208.34 184.471 -208.34 -2559.27 70.9452 184.471 70.9452 -1780.2 GPRESSURE: 161 -1792.23 -213.475 14.5984 -124.649 -2169.38 -2.3575 73.0731 96.4745 -1206.62 ENERGY: 161 2888.2668 6021.1654 6602.0884 73.0546 -86619.7713 927.6194 0.0000 0.0000 0.0000 -70107.5767 0.0000 -70107.5767 -70107.5767 0.0000 -2239.6191 -1722.7446 373612.4489 -2239.6191 -1722.7446 PRESSURE: 162 -2314.48 38.3265 13.577 38.3265 -2524.42 -137.016 13.577 -137.016 -1751.76 GPRESSURE: 162 -1274.58 -113.974 -76.1243 417.527 -1868.34 -376.692 -220.927 -31.7474 -620.329 ENERGY: 162 3471.6593 6220.0390 6600.4925 98.5231 -87130.0113 1655.9830 0.0000 0.0000 0.0000 -69083.3144 0.0000 -69083.3144 -69083.3144 0.0000 -2196.8849 -1254.4151 373612.4489 -2196.8849 -1254.4151 LINE MINIMIZER BRACKET: DX 0.000283385 0.000566769 DU -132.695 1024.26 DUDX -1.11684e+06 133353 4.49503e+06 PRESSURE: 163 -2367.06 -211.032 186.328 -211.032 -2555.08 71.9257 186.328 71.9257 -1767.19 GPRESSURE: 163 -1785.75 -213.246 14.1167 -135.402 -2168.21 2.54286 75.1186 98.7336 -1197.4 ENERGY: 163 2874.4073 6013.0530 6602.6926 72.3041 -86592.4065 919.9869 0.0000 0.0000 0.0000 -70109.9627 0.0000 -70109.9627 -70109.9627 0.0000 -2229.7744 -1717.1193 373612.4489 -2229.7744 -1717.1193 LINE MINIMIZER BRACKET: DX 0.000251977 3.14079e-05 DU -135.081 2.386 DUDX -1.11684e+06 14747.8 133353 PRESSURE: 164 -2356.52 -213 187.962 -213 -2551.8 72.2416 187.962 72.2416 -1756.67 GPRESSURE: 164 -1778.85 -213.003 13.8676 -143.446 -2166.4 5.87381 76.5405 100.274 -1188.85 ENERGY: 164 2864.5789 6006.5233 6603.2181 71.7481 -86570.4773 915.3384 0.0000 0.0000 0.0000 -70109.0705 0.0000 -70109.0705 -70109.0705 0.0000 -2221.6654 -1711.3664 373612.4489 -2221.6654 -1711.3664 LINE MINIMIZER BRACKET: DX 2.51977e-05 3.14079e-05 DU -0.892259 2.386 DUDX -86621 14747.8 133353 PRESSURE: 165 -2365.55 -211.342 186.557 -211.342 -2554.57 71.9987 186.557 71.9987 -1765.64 GPRESSURE: 165 -1784.83 -213.223 14.0684 -136.626 -2167.97 3.0663 75.3353 98.9774 -1196.2 ENERGY: 165 2872.8906 6012.0886 6602.7676 72.2198 -86589.1756 919.2224 0.0000 0.0000 0.0000 -70109.9866 0.0000 -70109.9866 -70109.9866 0.0000 -2228.5871 -1716.3356 373612.4489 -2228.5871 -1716.3356 LINE MINIMIZER BRACKET: DX 2.14933e-05 3.70438e-06 DU -0.916116 0.0238572 DUDX -86621 185.137 14747.8 LINE MINIMIZER REDUCING GRADIENT FROM 2.37659e+06 TO 2376.59 PRESSURE: 166 -2385.19 -206.507 170.008 -206.507 -2618.39 103.891 170.008 103.891 -1784.7 GPRESSURE: 166 -1929.18 -215.823 27.6085 -147.293 -2327.98 63.0533 71.7074 130.477 -1314.38 ENERGY: 166 2799.6308 5899.9873 6591.3481 69.5888 -86813.4492 827.5220 0.0000 0.0000 0.0000 -70625.3722 0.0000 -70625.3722 -70625.3722 0.0000 -2262.7599 -1857.1783 373612.4489 -2262.7599 -1857.1783 PRESSURE: 167 -2379.45 -162.181 152.594 -162.181 -2692.42 136.969 152.594 136.969 -1853.93 GPRESSURE: 167 -1955.17 -172.677 38.4151 -105.678 -2414.7 111.164 49.6468 155.811 -1393.41 ENERGY: 167 2842.2813 5855.1906 6584.2469 68.8629 -87044.7800 834.1382 0.0000 0.0000 0.0000 -70860.0601 0.0000 -70860.0601 -70860.0601 0.0000 -2308.5992 -1921.0949 373612.4489 -2308.5992 -1921.0949 PRESSURE: 168 -1707.5 508.806 389.499 508.806 -2544.33 448.305 389.499 448.305 -2006.93 GPRESSURE: 168 -723.019 1267.98 501.843 794.065 -1566.64 547.299 368.683 702.001 -1244.01 ENERGY: 168 3328.0095 5979.7242 6582.4720 74.4798 -87524.8204 1612.8223 0.0000 0.0000 0.0000 -69947.3126 0.0000 -69947.3126 -69947.3126 0.0000 -2086.2536 -1177.8915 373612.4489 -2086.2536 -1177.8915 LINE MINIMIZER BRACKET: DX 0.000297357 0.000594714 DU -234.688 912.747 DUDX -1.28288e+06 -260030 4.30811e+06 PRESSURE: 169 -2370.42 -144.231 149.21 -144.231 -2706.69 145.755 149.21 145.755 -1873.64 GPRESSURE: 169 -1939.44 -149.508 42.0781 -86.7087 -2419.7 123.155 43.7513 162.361 -1404.86 ENERGY: 169 2865.8092 5855.0576 6583.3586 68.9749 -87091.8383 850.2425 0.0000 0.0000 0.0000 -70868.3955 0.0000 -70868.3955 -70868.3955 0.0000 -2316.9184 -1921.3332 373612.4489 -2316.9184 -1921.3332 LINE MINIMIZER BRACKET: DX 5.94714e-05 0.000535242 DU -8.33542 921.083 DUDX -260030 -18569.1 4.30811e+06 PRESSURE: 170 -2357.77 -123.977 146.843 -123.977 -2718.42 154.809 146.843 154.809 -1892.8 GPRESSURE: 170 -1915.95 -120.607 46.9995 -64.6083 -2418.56 135.452 38.9012 169.552 -1413.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 2891.4757 5857.4107 6582.7072 69.1545 -87134.4309 870.5717 0.0000 0.0000 0.0000 -70863.1110 0.0000 -70863.1110 -70863.1110 0.0000 -2322.9950 -1916.0147 373612.4489 -2322.9950 -1916.0147 LINE MINIMIZER BRACKET: DX 5.94714e-05 5.35242e-05 DU -8.33542 5.28446 DUDX -260030 -18569.1 218592 PRESSURE: 171 -2369.39 -142.394 148.946 -142.394 -2707.95 146.601 148.946 146.601 -1875.5 GPRESSURE: 171 -1937.54 -147.001 42.4975 -84.7329 -2419.88 124.307 43.246 163.009 -1405.8 ENERGY: 171 2868.1829 5855.1879 6583.2872 68.9894 -87096.0987 852.0095 0.0000 0.0000 0.0000 -70868.4418 0.0000 -70868.4418 -70868.4418 0.0000 -2317.6114 -1921.0721 373612.4489 -2317.6114 -1921.0721 LINE MINIMIZER BRACKET: DX 5.35242e-06 4.81718e-05 DU -0.0462836 5.33074 DUDX -18569.1 4205.8 218592 PRESSURE: 172 -2369.56 -142.7 148.99 -142.7 -2707.74 146.462 148.99 146.462 -1875.19 GPRESSURE: 172 -1937.86 -147.42 42.4289 -85.0626 -2419.85 124.118 43.3296 162.903 -1405.64 ENERGY: 172 2867.7916 5855.1650 6583.2987 68.9870 -87095.3982 851.7166 0.0000 0.0000 0.0000 -70868.4392 0.0000 -70868.4392 -70868.4392 0.0000 -2317.4955 -1921.1149 373612.4489 -2317.4955 -1921.1149 LINE MINIMIZER BRACKET: DX 8.75716e-07 4.81718e-05 DU -0.00253428 5.33074 DUDX 465.934 4205.8 218592 PRESSURE: 173 -2369.39 -142.394 148.946 -142.394 -2707.95 146.601 148.946 146.601 -1875.5 GPRESSURE: 173 -1937.54 -147.001 42.4975 -84.7329 -2419.88 124.307 43.246 163.009 -1405.8 ENERGY: 173 2868.1829 5855.1879 6583.2872 68.9894 -87096.0987 852.0095 0.0000 0.0000 0.0000 -70868.4418 0.0000 -70868.4418 -70868.4418 0.0000 -2317.6114 -1921.0721 373612.4489 -2317.6114 -1921.0721 LINE MINIMIZER REDUCING GRADIENT FROM 2.59611e+06 TO 2596.11 PRESSURE: 174 -2528.32 -186.044 126.02 -186.044 -2838.01 203.784 126.02 203.784 -1922.69 GPRESSURE: 174 -2167.35 -200.005 2.13562 -143.774 -2592.39 187.072 18.1114 198.205 -1487.88 ENERGY: 174 2826.1764 5780.2674 6574.5526 64.3136 -87324.6693 719.4698 0.0000 0.0000 0.0000 -71359.8895 0.0000 -71359.8895 -71359.8895 0.0000 -2429.6734 -2082.5383 373612.4489 -2429.6734 -2082.5383 PRESSURE: 175 -2677.38 -219.598 90.4479 -219.598 -2989.02 258.932 90.4479 258.932 -1994.43 GPRESSURE: 175 -2303.01 -246.508 -39.459 -188.9 -2709.86 240.264 -23.6994 220.137 -1481.6 ENERGY: 175 2912.6194 5773.2673 6569.0757 62.5717 -87552.7838 689.4197 0.0000 0.0000 0.0000 -71545.8300 0.0000 -71545.8300 -71545.8300 0.0000 -2553.6106 -2164.8237 373612.4489 -2553.6106 -2164.8237 PRESSURE: 176 -3001.1 -254.882 58.0448 -254.882 -3269.34 456.694 58.0448 456.694 -2017.47 GPRESSURE: 176 -2344.21 -305.388 -14.3245 -246.667 -2667.76 462.64 -94.8365 293.12 -888.993 ENERGY: 176 3501.8879 5947.1611 6567.0250 67.0561 -88011.8441 1038.2682 0.0000 0.0000 0.0000 -70890.4458 0.0000 -70890.4458 -70890.4458 0.0000 -2762.6368 -1966.9860 373612.4489 -2762.6368 -1966.9860 LINE MINIMIZER BRACKET: DX 0.000261773 0.000523546 DU -185.94 655.384 DUDX -1.30527e+06 -104387 2.80825e+06 PRESSURE: 177 -2706.58 -224.705 83.6941 -224.705 -3020.27 271.194 83.6941 271.194 -2009.14 GPRESSURE: 177 -2319.28 -253.741 -45.1915 -195.986 -2724.45 252.037 -32.4573 224.382 -1465.58 ENERGY: 177 2945.9682 5779.6112 6568.3101 62.5527 -87598.4425 697.2348 0.0000 0.0000 0.0000 -71544.7656 0.0000 -71544.7656 -71544.7656 0.0000 -2578.6620 -2169.7706 373612.4489 -2578.6620 -2169.7706 LINE MINIMIZER BRACKET: DX 0.000261773 5.23546e-05 DU -185.94 1.06444 DUDX -1.30527e+06 -104387 144479 PRESSURE: 178 -2689.54 -221.813 87.5981 -221.813 -3002.08 263.96 87.5981 263.96 -2000.62 GPRESSURE: 178 -2310.17 -249.628 -41.9854 -191.952 -2716.37 245.075 -27.3482 221.871 -1475.59 ENERGY: 178 2925.9104 5775.6154 6568.7422 62.5507 -87571.8658 692.0988 0.0000 0.0000 0.0000 -71546.9482 0.0000 -71546.9482 -71546.9482 0.0000 -2564.0815 -2167.3768 373612.4489 -2564.0815 -2167.3768 LINE MINIMIZER BRACKET: DX 2.19099e-05 3.04447e-05 DU -1.11821 2.18266 DUDX -104387 -720.871 144479 LINE MINIMIZER REDUCING GRADIENT FROM 2.48505e+06 TO 2485.05 PRESSURE: 179 -2807.28 -258.571 52.3247 -258.571 -3029.79 290.787 52.3247 290.787 -2048.51 GPRESSURE: 179 -2478.49 -288.032 -71.5437 -249.636 -2802.56 268.027 -52.7088 231.486 -1553.6 ENERGY: 179 2841.6788 5725.8600 6559.8679 56.4312 -87775.1456 622.8697 0.0000 0.0000 0.0000 -71968.4380 0.0000 -71968.4380 -71968.4380 0.0000 -2628.5281 -2278.2155 373612.4489 -2628.5281 -2278.2155 PRESSURE: 180 -2940.14 -316.319 25.0354 -316.319 -3049.96 308.314 25.0354 308.314 -2145.03 GPRESSURE: 180 -2583.16 -354.579 -85.8659 -337.019 -2792.98 278.544 -66.5603 230.955 -1610.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 2860.5324 5735.2988 6554.4296 53.8690 -87979.7217 636.1839 0.0000 0.0000 0.0000 -72139.4079 0.0000 -72139.4079 -72139.4079 0.0000 -2711.7095 -2328.7703 373612.4489 -2711.7095 -2328.7703 PRESSURE: 181 -3262.94 -439.855 14.8686 -439.855 -3153.79 255.753 14.8686 255.753 -2445.97 GPRESSURE: 181 -2637.48 -485.748 -77.5986 -523.142 -2621.72 219.571 -5.59284 96.0473 -1603.93 ENERGY: 181 3209.7258 5940.1178 6552.4406 59.4701 -88393.0356 883.7383 0.0000 0.0000 0.0000 -71747.5430 0.0000 -71747.5430 -71747.5430 0.0000 -2954.2310 -2287.7103 373612.4489 -2954.2310 -2287.7103 LINE MINIMIZER BRACKET: DX 0.000253283 0.000506566 DU -170.97 391.865 DUDX -1.18477e+06 -156405 1.58221e+06 PRESSURE: 182 -2967.57 -330.946 22.2695 -330.946 -3051.36 308.506 22.2695 308.506 -2169.88 GPRESSURE: 182 -2595.03 -372.541 -85.5161 -359.518 -2776.97 276.584 -64.947 225.906 -1618.07 ENERGY: 182 2876.5873 5744.5537 6553.7697 53.7793 -88020.7930 650.0228 0.0000 0.0000 0.0000 -72142.0802 0.0000 -72142.0802 -72142.0802 0.0000 -2729.6058 -2330.0208 373612.4489 -2729.6058 -2330.0208 LINE MINIMIZER BRACKET: DX 5.06566e-05 0.000455909 DU -2.67226 394.537 DUDX -156405 49949.6 1.58221e+06 PRESSURE: 183 -2960.85 -327.318 22.8469 -327.318 -3051.08 308.611 22.8469 308.611 -2163.7 GPRESSURE: 183 -2592.39 -368.067 -85.7027 -353.918 -2781.26 277.231 -65.506 227.364 -1616.29 ENERGY: 183 2872.3050 5742.0741 6553.9180 53.7881 -88010.8016 646.3238 0.0000 0.0000 0.0000 -72142.3926 0.0000 -72142.3926 -72142.3926 0.0000 -2725.2092 -2329.9788 373612.4489 -2725.2092 -2329.9788 LINE MINIMIZER BRACKET: DX 3.8338e-05 1.23185e-05 DU -2.98471 0.312448 DUDX -156405 83.9116 49949.6 LINE MINIMIZER REDUCING GRADIENT FROM 2.86642e+06 TO 2866.42 PRESSURE: 184 -3078.76 -326.389 -42.0171 -326.389 -3151.89 256.327 -42.0171 256.327 -2360.16 GPRESSURE: 184 -2744.88 -338.748 -166.097 -325.67 -2951.38 232.995 -108.586 194.843 -1905.83 ENERGY: 184 2844.2573 5729.2049 6547.4310 48.4476 -88197.6221 510.2165 0.0000 0.0000 0.0000 -72518.0648 0.0000 -72518.0648 -72518.0648 0.0000 -2863.6059 -2534.0289 373612.4489 -2863.6059 -2534.0289 PRESSURE: 185 -3214.39 -328.229 -98.0842 -328.229 -3295.76 243.292 -98.0842 243.292 -2534.83 GPRESSURE: 185 -2835.09 -324.14 -216.941 -301.592 -3086.07 244.05 -147.173 203.03 -2048.28 ENERGY: 185 2927.4928 5778.6579 6543.2483 47.5315 -88385.7907 469.6712 0.0000 0.0000 0.0000 -72619.1890 0.0000 -72619.1890 -72619.1890 0.0000 -3014.9959 -2656.4781 373612.4489 -3014.9959 -2656.4781 PRESSURE: 186 -3537.55 -365.053 -180.73 -365.053 -3643.04 241.757 -180.73 241.757 -2998.09 GPRESSURE: 186 -2835.73 -347.301 -265.862 -300.647 -3144.02 296.18 -177.088 247.029 -2186.67 ENERGY: 186 3447.4528 6062.9021 6540.0835 58.5683 -88765.7930 628.8146 0.0000 0.0000 0.0000 -72027.9717 0.0000 -72027.9717 -72027.9717 0.0000 -3392.8912 -2722.1405 373612.4489 -3392.8912 -2722.1405 LINE MINIMIZER BRACKET: DX 0.000219653 0.000439307 DU -101.124 591.217 DUDX -1.06835e+06 141470 2.55164e+06 PRESSURE: 187 -3197.33 -327.032 -91.874 -327.032 -3277.95 244.037 -91.874 244.037 -2512.99 GPRESSURE: 187 -2827.49 -324.289 -211.97 -302.973 -3074.08 241.862 -143.201 201.227 -2035.1 ENERGY: 187 2911.8296 5769.6039 6543.6378 47.4128 -88363.5776 470.0645 0.0000 0.0000 0.0000 -72621.0290 0.0000 -72621.0290 -72621.0290 0.0000 -2996.0882 -2645.5542 373612.4489 -2996.0882 -2645.5542 LINE MINIMIZER BRACKET: DX 0.000193838 2.58157e-05 DU -102.964 1.83998 DUDX -1.06835e+06 734.195 141470 LINE MINIMIZER REDUCING GRADIENT FROM 2.24716e+06 TO 2247.16 PRESSURE: 188 -3221.83 -306.775 -119.012 -306.775 -3311.18 248.259 -119.012 248.259 -2560.74 GPRESSURE: 188 -2909.12 -302.743 -222.591 -262.212 -3156.44 269.64 -156.761 226.479 -2123.19 ENERGY: 188 2866.2703 5732.7279 6537.4453 44.0487 -88495.0093 401.4548 0.0000 0.0000 0.0000 -72913.0623 0.0000 -72913.0623 -72913.0623 0.0000 -3031.2538 -2729.5867 373612.4489 -3031.2538 -2729.5867 PRESSURE: 189 -3238.91 -287.017 -133.726 -287.017 -3353.01 252.585 -133.726 252.585 -2635.2 GPRESSURE: 189 -2926.7 -284.988 -216.038 -227.304 -3183.9 295.181 -154.092 249.816 -2181.66 ENERGY: 189 2897.0873 5742.8839 6532.5482 45.2411 -88625.3602 401.8885 0.0000 0.0000 0.0000 -73005.7111 0.0000 -73005.7111 -73005.7111 0.0000 -3075.7074 -2764.0893 373612.4489 -3075.7074 -2764.0893 PRESSURE: 190 -3184.65 -240.673 -245.688 -240.673 -3523.65 233.31 -245.688 233.31 -2921.84 GPRESSURE: 190 -2667.62 -250.816 -336.911 -153.146 -3142.6 300.104 -219.664 267.49 -2273.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 3206.6653 5901.1072 6527.0856 60.6480 -88880.1771 587.1620 0.0000 0.0000 0.0000 -72597.5090 0.0000 -72597.5090 -72597.5090 0.0000 -3210.0496 -2694.5173 373612.4489 -3210.0496 -2694.5173 LINE MINIMIZER BRACKET: DX 0.000232321 0.000464642 DU -92.6488 408.202 DUDX -815288 2791.09 2.06131e+06 PRESSURE: 191 -3237.43 -289.061 -132.05 -289.061 -3347.89 252.408 -132.05 252.408 -2625.8 GPRESSURE: 191 -2927.5 -286.695 -216.329 -230.6 -3182.94 293.108 -154.163 247.865 -2176.09 ENERGY: 191 2890.4725 5739.7644 6532.9781 44.9219 -88612.4793 399.4270 0.0000 0.0000 0.0000 -73004.9154 0.0000 -73004.9154 -73004.9154 0.0000 -3070.3740 -2762.1791 373612.4489 -3070.3740 -2762.1791 LINE MINIMIZER BRACKET: DX 2.32321e-05 0.000464642 DU -0.795725 408.202 DUDX -74834.4 2791.09 2.06131e+06 PRESSURE: 192 -3238.75 -287.223 -133.55 -287.223 -3352.47 252.569 -133.55 252.569 -2634.21 GPRESSURE: 192 -2926.79 -285.159 -216.054 -227.633 -3183.81 294.978 -154.09 249.624 -2181.08 ENERGY: 192 2896.3898 5742.5510 6532.5906 45.2072 -88624.0545 401.6219 0.0000 0.0000 0.0000 -73005.6939 0.0000 -73005.6939 -73005.6939 0.0000 -3075.1426 -2763.8908 373612.4489 -3075.1426 -2763.8908 LINE MINIMIZER BRACKET: DX 2.32321e-06 0.000464642 DU -0.0171376 408.202 DUDX -4944.38 2791.09 2.06131e+06 PRESSURE: 193 -3238.91 -287.045 -133.699 -287.045 -3352.94 252.584 -133.699 252.584 -2635.06 GPRESSURE: 193 -2926.73 -285.011 -216.038 -227.349 -3183.89 295.154 -154.089 249.79 -2181.58 ENERGY: 193 2896.9911 5742.8379 6532.5540 45.2365 -88625.1859 401.8517 0.0000 0.0000 0.0000 -73005.7147 0.0000 -73005.7147 -73005.7147 0.0000 -3075.6348 -2764.0674 373612.4489 -3075.6348 -2764.0674 LINE MINIMIZER BRACKET: DX 2.00435e-06 3.18864e-07 DU -0.0207368 0.00359912 DUDX -4944.38 1729.08 2791.09 LINE MINIMIZER REDUCING GRADIENT FROM 2.01644e+06 TO 2016.44 PRESSURE: 194 -3190.53 -281.549 -172.418 -281.549 -3342.86 252.835 -172.418 252.835 -2642.88 GPRESSURE: 194 -2931.94 -290.526 -247.719 -218.721 -3206.16 291.824 -195.455 254.141 -2245.77 ENERGY: 194 2824.4659 5692.8384 6527.1569 45.5540 -88719.8901 382.7702 0.0000 0.0000 0.0000 -73247.1046 0.0000 -73247.1046 -73247.1046 0.0000 -3058.7544 -2794.6220 373612.4489 -3058.7544 -2794.6220 PRESSURE: 195 -2814.76 -191.8 -231.497 -191.8 -3335.61 253.275 -231.497 253.275 -2636.7 GPRESSURE: 195 -2366.25 -204.447 -476.935 -70.5043 -3185.28 227.951 -231.549 261.512 -2256.77 ENERGY: 195 2820.0836 5686.6532 6523.5127 48.4925 -88819.5483 579.5572 0.0000 0.0000 0.0000 -73161.2491 0.0000 -73161.2491 -73161.2491 0.0000 -2929.0243 -2602.7647 373612.4489 -2929.0243 -2602.7647 LINE MINIMIZER BRACKET: DX 0.000222774 0.000222774 DU -241.39 85.8555 DUDX -2.01644e+06 -648607 2.17478e+06 PRESSURE: 196 -3151.5 -274.219 -193.409 -274.219 -3343.39 251.001 -193.409 251.001 -2645.91 GPRESSURE: 196 -2884.95 -286.013 -277.713 -206.93 -3207.44 285.096 -217.426 253.633 -2253.7 ENERGY: 196 2815.5211 5686.2268 6525.8459 46.2062 -88750.8184 399.0817 0.0000 0.0000 0.0000 -73277.9367 0.0000 -73277.9367 -73277.9367 0.0000 -3046.9344 -2782.0288 373612.4489 -3046.9344 -2782.0288 LINE MINIMIZER BRACKET: DX 6.98709e-05 0.000152903 DU -30.832 116.688 DUDX -648607 -198784 2.17478e+06 PRESSURE: 197 -3137.31 -271.227 -198.684 -271.227 -3343.49 250.549 -198.684 250.549 -2646.29 GPRESSURE: 197 -2865.26 -283.544 -287.814 -202.103 -3207.08 282.615 -222.814 253.533 -2254.42 ENERGY: 197 2814.4422 5685.3270 6525.5711 46.3886 -88757.8694 406.1420 0.0000 0.0000 0.0000 -73279.9986 0.0000 -73279.9986 -73279.9986 0.0000 -3042.3661 -2775.5846 373612.4489 -3042.3661 -2775.5846 LINE MINIMIZER BRACKET: DX 1.57988e-05 0.000137105 DU -2.06194 118.75 DUDX -198784 -62622.7 2.17478e+06 PRESSURE: 198 -3122.6 -268.003 -203.373 -268.003 -3343.56 250.144 -203.373 250.144 -2646.58 GPRESSURE: 198 -2844.21 -280.728 -297.978 -196.901 -3206.56 280.018 -227.482 253.457 -2254.84 ENERGY: 198 2813.7912 5684.7234 6525.3388 46.5570 -88764.0305 413.6544 0.0000 0.0000 0.0000 -73279.9656 0.0000 -73279.9656 -73279.9656 0.0000 -3037.5831 -2768.5379 373612.4489 -3037.5831 -2768.5379 LINE MINIMIZER BRACKET: DX 1.57988e-05 1.37105e-05 DU -2.06194 0.0329673 DUDX -198784 -62622.7 69743.4 PRESSURE: 199 -3130.54 -269.754 -200.947 -269.754 -3343.54 250.357 -200.947 250.357 -2646.44 GPRESSURE: 199 -2855.63 -282.275 -292.547 -199.728 -3206.86 281.423 -225.084 253.497 -2254.64 ENERGY: 199 2814.0956 5685.0158 6525.4585 46.4685 -88760.8358 409.5864 0.0000 0.0000 0.0000 -73280.2111 0.0000 -73280.2111 -73280.2111 0.0000 -3040.1721 -2772.3782 373612.4489 -3040.1721 -2772.3782 LINE MINIMIZER BRACKET: DX 6.60174e-06 7.10872e-06 DU -0.212494 0.245462 DUDX -62622.7 -645.565 69743.4 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.93763e+06 TO 1937.63 PRESSURE: 200 -3066.19 -301.12 -193.513 -301.12 -3272.48 273.144 -193.513 273.144 -2425.71 GPRESSURE: 200 -3045.94 -322.327 -220.198 -258.794 -3299.29 285.191 -185.784 246.501 -2317.31 TIMING: 200 CPU: 37.6259, 0.170676/step Wall: 37.6259, 0.170676/step, 0.180158 hours remaining, 2575.824219 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 2506.8069 5491.6587 6519.3937 38.2957 -88758.7530 297.7420 0.0000 0.0000 0.0000 -73904.8561 0.0000 -73904.8561 -73904.8561 0.0000 -2921.4621 -2887.5104 373612.4489 -2921.4621 -2887.5104 PRESSURE: 201 -3001.45 -312.045 -166.895 -312.045 -3212.43 301.966 -166.895 301.966 -2268.22 GPRESSURE: 201 -3121.57 -342.684 -178.631 -284.064 -3360.83 281.34 -149.358 242.709 -2352.92 ENERGY: 201 2634.5489 5367.4293 6514.4095 36.2772 -88759.2555 257.6172 0.0000 0.0000 0.0000 -73948.9735 0.0000 -73948.9735 -73948.9735 0.0000 -2827.3684 -2945.1095 373612.4489 -2827.3684 -2945.1095 PRESSURE: 202 -2937.04 -304.105 -59.2093 -304.105 -3167.63 331.224 -59.2093 331.224 -2088.22 GPRESSURE: 202 -3214.02 -379.619 -63.0063 -323.581 -3434.09 293.057 -49.3903 255.231 -2333.94 ENERGY: 202 3518.1823 5363.1296 6507.6606 51.1283 -88755.0742 314.4633 0.0000 0.0000 0.0000 -73000.5101 0.0000 -73000.5101 -73000.5101 0.0000 -2730.9659 -2994.0151 373612.4489 -2730.9659 -2994.0151 LINE MINIMIZER BRACKET: DX 0.000512 0.001024 DU -44.1174 948.463 DUDX -616442 416957 1.25081e+06 PRESSURE: 203 -3022.44 -308.352 -180.867 -308.352 -3235.3 289.225 -180.867 289.225 -2325.36 GPRESSURE: 203 -3093.15 -334.732 -196.82 -274.501 -3337.87 282.481 -165.111 243.784 -2340.53 ENERGY: 203 2533.0336 5409.5638 6516.3499 36.3734 -88759.0500 268.9447 0.0000 0.0000 0.0000 -73994.7846 0.0000 -73994.7846 -73994.7846 0.0000 -2861.0323 -2923.8493 373612.4489 -2861.0323 -2923.8493 LINE MINIMIZER BRACKET: DX 0.000299844 0.000212156 DU -89.9285 45.8111 DUDX -616442 8618.17 416957 PRESSURE: 204 -3026.06 -307.714 -182.508 -307.714 -3238.75 287.507 -182.508 287.507 -2334.37 GPRESSURE: 204 -3088.85 -333.545 -199.287 -273.046 -3334.35 282.697 -167.271 243.992 -2338.5 ENERGY: 204 2523.9855 5416.6459 6516.6378 36.4716 -88759.0091 271.1287 0.0000 0.0000 0.0000 -73994.1395 0.0000 -73994.1395 -73994.1395 0.0000 -2866.3956 -2920.5684 373612.4489 -2866.3956 -2920.5684 LINE MINIMIZER BRACKET: DX 2.99844e-05 0.000212156 DU -0.645125 45.8111 DUDX -51727.9 8618.17 416957 PRESSURE: 205 -3022.94 -308.263 -181.106 -308.263 -3235.79 288.986 -181.106 288.986 -2326.63 GPRESSURE: 205 -3092.53 -334.564 -197.175 -274.295 -3337.37 282.519 -165.42 243.822 -2340.24 ENERGY: 205 2531.6556 5410.5604 6516.3909 36.3862 -88759.0409 269.2480 0.0000 0.0000 0.0000 -73994.7998 0.0000 -73994.7998 -73994.7998 0.0000 -2861.7864 -2923.3808 373612.4489 -2861.7864 -2923.3808 LINE MINIMIZER BRACKET: DX 2.56966e-05 4.28775e-06 DU -0.660326 0.0152011 DUDX -51727.9 21.9923 8618.17 LINE MINIMIZER REDUCING GRADIENT FROM 1.01423e+06 TO 1014.23 PRESSURE: 206 -3059.35 -292.772 -171.743 -292.772 -3266.55 285.402 -171.743 285.402 -2337.48 GPRESSURE: 206 -3134.88 -327.256 -185.523 -265.535 -3382.06 274.141 -154.199 239.358 -2368.75 ENERGY: 206 2470.0937 5298.8142 6512.2558 34.5803 -88792.5996 203.3200 0.0000 0.0000 0.0000 -74273.5355 0.0000 -74273.5355 -74273.5355 0.0000 -2887.7954 -2961.8966 373612.4489 -2887.7954 -2961.8966 PRESSURE: 207 -3087.38 -272.888 -165.989 -272.888 -3296.43 282.322 -165.989 282.322 -2352.52 GPRESSURE: 207 -3159.63 -315.133 -178.57 -252.041 -3416.41 267.123 -148.468 236.098 -2393.01 ENERGY: 207 2447.8509 5205.6535 6508.6859 34.3514 -88826.1739 156.0658 0.0000 0.0000 0.0000 -74473.5663 0.0000 -74473.5663 -74473.5663 0.0000 -2912.1074 -2989.6821 373612.4489 -2912.1074 -2989.6821 PRESSURE: 208 -3134.82 -224.442 -158.777 -224.442 -3362.19 278.271 -158.777 278.271 -2403.1 GPRESSURE: 208 -3173.15 -281.708 -171.561 -214.98 -3463.99 257.842 -146.242 234.22 -2438.02 ENERGY: 208 2520.6750 5076.9833 6503.4781 38.4445 -88893.3309 102.9530 0.0000 0.0000 0.0000 -74650.7970 0.0000 -74650.7970 -74650.7970 0.0000 -2966.7015 -3025.0530 373612.4489 -2966.7015 -3025.0530 PRESSURE: 209 -3207.8 -92.666 -161.241 -92.666 -3528.68 285.491 -161.241 285.491 -2589.89 GPRESSURE: 209 -3038.02 -175.963 -182.796 -80.9146 -3486.75 264.42 -186.638 258.146 -2520.43 ENERGY: 209 3131.0086 5062.8003 6502.1295 71.9419 -89027.3496 151.2377 0.0000 0.0000 0.0000 -74108.2315 0.0000 -74108.2315 -74108.2315 0.0000 -3108.7911 -3015.0655 373612.4489 -3108.7911 -3015.0655 LINE MINIMIZER BRACKET: DX 0.000631906 0.00126381 DU -177.231 542.565 DUDX -513422 -49458.3 938452 PRESSURE: 210 -3143.85 -213.586 -157.734 -213.586 -3376.94 277.868 -157.734 277.868 -2416.98 GPRESSURE: 210 -3170.72 -273.782 -170.917 -205.981 -3470.85 256.801 -147.032 234.679 -2447.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 2553.9161 5060.7344 6502.7758 40.0332 -88906.8040 98.1245 0.0000 0.0000 0.0000 -74651.2200 0.0000 -74651.2200 -74651.2200 0.0000 -2979.2571 -3029.5462 373612.4489 -2979.2571 -3029.5462 LINE MINIMIZER BRACKET: DX 0.000126381 0.00113743 DU -0.423015 542.988 DUDX -49458.3 43147.8 938452 PRESSURE: 211 -3139.64 -218.669 -158.195 -218.669 -3370.01 278.03 -158.195 278.03 -2410.37 GPRESSURE: 211 -3172.04 -277.511 -171.179 -210.228 -3467.76 257.241 -146.603 234.422 -2442.86 ENERGY: 211 2537.7204 5067.8739 6503.0869 39.2614 -88900.5368 100.1310 0.0000 0.0000 0.0000 -74652.4632 0.0000 -74652.4632 -74652.4632 0.0000 -2973.3438 -3027.5525 373612.4489 -2973.3438 -3027.5525 LINE MINIMIZER BRACKET: DX 6.77396e-05 5.86415e-05 DU -1.66625 1.24324 DUDX -49458.3 123.493 43147.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.22494e+06 TO 1224.94 PRESSURE: 212 -3272.9 -223.776 -151.144 -223.776 -3513.92 269.806 -151.144 269.806 -2524.71 GPRESSURE: 212 -3243.78 -283.531 -170.677 -218.371 -3524.72 252.514 -156.95 242.695 -2487.91 ENERGY: 212 2449.8598 4920.3914 6495.5216 37.0809 -88998.1000 43.5534 0.0000 0.0000 0.0000 -75051.6929 0.0000 -75051.6929 -75051.6929 0.0000 -3103.8455 -3085.4726 373612.4489 -3103.8455 -3085.4726 PRESSURE: 213 -3433.91 -224.709 -145.874 -224.709 -3686.42 249.916 -145.874 249.916 -2687.69 GPRESSURE: 213 -3310.84 -288.171 -172.513 -225.206 -3577.06 240.864 -170.99 245.393 -2548.76 ENERGY: 213 2536.7653 4844.4913 6490.5159 39.3300 -89095.0384 10.6411 0.0000 0.0000 0.0000 -75173.2948 0.0000 -75173.2948 -75173.2948 0.0000 -3269.3428 -3145.5558 373612.4489 -3269.3428 -3145.5558 PRESSURE: 214 -3839.36 -213.464 -140.325 -213.464 -4116.81 181.119 -140.325 181.119 -3159.64 GPRESSURE: 214 -3423.74 -297.111 -182.081 -239.019 -3668.54 202.796 -215.067 240.213 -2715.71 ENERGY: 214 3227.9811 4914.5504 6487.6773 54.7219 -89287.1971 16.0407 0.0000 0.0000 0.0000 -74586.2257 0.0000 -74586.2257 -74586.2257 0.0000 -3705.2683 -3269.3279 373612.4489 -3705.2683 -3269.3279 LINE MINIMIZER BRACKET: DX 0.000440073 0.000880146 DU -121.602 587.069 DUDX -590843 37598.1 1.29951e+06 PRESSURE: 215 -3416.52 -224.836 -146.306 -224.836 -3667.82 252.406 -146.306 252.406 -2669.12 GPRESSURE: 215 -3304.35 -287.771 -172.213 -224.583 -3571.95 242.319 -169.373 245.353 -2541.89 ENERGY: 215 2520.2531 4848.8015 6490.9032 38.9351 -89085.3362 12.9051 0.0000 0.0000 0.0000 -75173.5382 0.0000 -75173.5382 -75173.5382 0.0000 -3251.1519 -3139.3952 373612.4489 -3251.1519 -3139.3952 LINE MINIMIZER BRACKET: DX 0.000396066 4.40073e-05 DU -121.845 0.24337 DUDX -590843 -25178.5 37598.1 PRESSURE: 216 -3423.61 -224.787 -146.124 -224.787 -3675.41 251.397 -146.124 251.397 -2676.67 GPRESSURE: 216 -3307.01 -287.935 -172.331 -224.837 -3574.06 241.728 -170.028 245.374 -2544.69 ENERGY: 216 2526.8128 4846.9457 6490.7414 39.0926 -89089.3145 11.9494 0.0000 0.0000 0.0000 -75173.7727 0.0000 -75173.7727 -75173.7727 0.0000 -3258.5664 -3141.9183 373612.4489 -3258.5664 -3141.9183 LINE MINIMIZER BRACKET: DX 1.80411e-05 2.59662e-05 DU -0.234515 0.477885 DUDX -25178.5 557.286 37598.1 LINE MINIMIZER REDUCING GRADIENT FROM 797338 TO 797.338 PRESSURE: 217 -3482.98 -243.751 -149.308 -243.751 -3748.72 230.986 -149.308 230.986 -2716.05 GPRESSURE: 217 -3364.29 -285.498 -163.57 -229.582 -3622.75 222.391 -154.282 236.019 -2581.1 ENERGY: 217 2456.5136 4745.9744 6483.5373 32.9838 -89168.1390 -40.3258 0.0000 0.0000 0.0000 -75489.4556 0.0000 -75489.4556 -75489.4556 0.0000 -3315.9160 -3189.3780 373612.4489 -3315.9160 -3189.3780 PRESSURE: 218 -3555.46 -255.548 -156.006 -255.548 -3838.41 209.659 -156.006 209.659 -2788.58 GPRESSURE: 218 -3399.93 -277.177 -156.587 -226.621 -3663.17 204.131 -141.716 227.412 -2620.43 ENERGY: 218 2469.2074 4693.4530 6478.0657 30.2846 -89247.3982 -72.1168 0.0000 0.0000 0.0000 -75648.5043 0.0000 -75648.5043 -75648.5043 0.0000 -3394.1490 -3227.8421 373612.4489 -3394.1490 -3227.8421 PRESSURE: 219 -3765.25 -263.203 -175.531 -263.203 -4068.27 165.881 -175.531 165.881 -3033.17 GPRESSURE: 219 -3434.94 -252.778 -144.332 -208.994 -3720.74 171.795 -120.764 213.457 -2710.75 ENERGY: 219 2750.5775 4730.2295 6472.0493 34.0906 -89407.2619 -85.3682 0.0000 0.0000 0.0000 -75505.6832 0.0000 -75505.6832 -75505.6832 0.0000 -3622.2333 -3288.8094 373612.4489 -3622.2333 -3288.8094 LINE MINIMIZER BRACKET: DX 0.000496467 0.000992933 DU -159.049 142.821 DUDX -476456 -164971 453100 PRESSURE: 220 -3602.17 -259.595 -160.694 -259.595 -3893.39 198.135 -160.694 198.135 -2840.99 GPRESSURE: 220 -3413.22 -271.391 -153.343 -223.192 -3681.81 194.977 -135.812 223.296 -2642.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 2510.4898 4685.0580 6475.8312 30.1361 -89289.9360 -81.9750 0.0000 0.0000 0.0000 -75670.3960 0.0000 -75670.3960 -75670.3960 0.0000 -3445.5173 -3246.0035 373612.4489 -3445.5173 -3246.0035 LINE MINIMIZER BRACKET: DX 0.000265222 0.000727712 DU -21.8917 164.713 DUDX -164971 16.4642 453100 LINE MINIMIZER REDUCING GRADIENT FROM 715901 TO 715.901 PRESSURE: 221 -3635.59 -258.806 -148.372 -258.806 -3886.96 202.578 -148.372 202.578 -2856.05 GPRESSURE: 221 -3496.59 -272.406 -155.923 -227.539 -3737.16 188.191 -140.417 223.796 -2715.28 ENERGY: 221 2428.2547 4619.4067 6467.1882 29.9443 -89360.0686 -110.6412 0.0000 0.0000 0.0000 -75925.9158 0.0000 -75925.9158 -75925.9158 0.0000 -3459.5327 -3316.3423 373612.4489 -3459.5327 -3316.3423 PRESSURE: 222 -3690.31 -257.129 -139.589 -257.129 -3900.07 206.37 -139.589 206.37 -2894.57 GPRESSURE: 222 -3579.02 -273.592 -159.877 -232.158 -3788.05 182.375 -147.162 225.604 -2789.65 ENERGY: 222 2416.8404 4587.9697 6459.3320 31.3640 -89430.3381 -128.7293 0.0000 0.0000 0.0000 -76063.5612 0.0000 -76063.5612 -76063.5612 0.0000 -3494.9815 -3385.5723 373612.4489 -3494.9815 -3385.5723 PRESSURE: 223 -3865.57 -251.856 -131.955 -251.856 -3984.68 212.712 -131.955 212.712 -3042.94 GPRESSURE: 223 -3742.34 -277.518 -171.112 -242.461 -3874.98 173.741 -167.259 233.619 -2946.3 ENERGY: 223 2611.8093 4625.4736 6446.5651 39.6308 -89571.9414 -133.0509 0.0000 0.0000 0.0000 -75981.5136 0.0000 -75981.5136 -75981.5136 0.0000 -3631.0637 -3521.2081 373612.4489 -3631.0637 -3521.2081 LINE MINIMIZER BRACKET: DX 0.000438878 0.000877756 DU -137.645 82.0476 DUDX -448299 -179086 368628 PRESSURE: 224 -3738.36 -255.612 -135.538 -255.612 -3919.36 208.598 -135.538 208.598 -2932.87 GPRESSURE: 224 -3633.13 -274.553 -163.017 -235.345 -3818.98 179.1 -152.646 227.56 -2839.94 ENERGY: 224 2448.4909 4585.7227 6454.6592 33.2355 -89476.7599 -134.9088 0.0000 0.0000 0.0000 -76089.5604 0.0000 -76089.5604 -76089.5604 0.0000 -3530.1983 -3430.6817 373612.4489 -3530.1983 -3430.6817 LINE MINIMIZER BRACKET: DX 0.000288365 0.000589391 DU -25.9992 108.047 DUDX -179086 -763.962 368628 PRESSURE: 225 -3749.3 -255.279 -134.906 -255.279 -3924.32 209.022 -134.906 209.022 -2942 GPRESSURE: 225 -3644.12 -274.79 -163.739 -236.028 -3825.01 178.473 -153.905 228.028 -2850.4 ENERGY: 225 2458.8272 4587.0381 6453.7576 33.7150 -89486.2534 -135.6093 0.0000 0.0000 0.0000 -76088.5249 0.0000 -76088.5249 -76088.5249 0.0000 -3538.5388 -3439.8417 373612.4489 -3538.5388 -3439.8417 LINE MINIMIZER BRACKET: DX 0.000288365 5.89391e-05 DU -25.9992 1.03557 DUDX -179086 -763.962 35856 PRESSURE: 226 -3739.43 -255.579 -135.466 -255.579 -3919.85 208.646 -135.466 208.646 -2933.77 GPRESSURE: 226 -3634.22 -274.576 -163.082 -235.413 -3819.59 179.042 -152.764 227.611 -2840.99 ENERGY: 226 2449.4652 4585.8272 6454.5681 33.2819 -89477.7117 -134.9875 0.0000 0.0000 0.0000 -76089.5567 0.0000 -76089.5567 -76089.5567 0.0000 -3531.0176 -3431.6013 373612.4489 -3531.0176 -3431.6013 LINE MINIMIZER BRACKET: DX 0.000288365 5.89391e-06 DU -25.9992 0.00370679 DUDX -179086 -763.962 2895.05 LINE MINIMIZER REDUCING GRADIENT FROM 690606 TO 690.606 PRESSURE: 227 -3719.01 -229.209 -124.911 -229.209 -3904.53 196.341 -124.911 196.341 -2896.41 GPRESSURE: 227 -3637.41 -249.829 -156.733 -215.858 -3828.49 177.194 -148.002 226.578 -2839.86 ENERGY: 227 2394.6380 4546.7027 6446.1338 33.4216 -89561.5134 -167.2184 0.0000 0.0000 0.0000 -76307.8358 0.0000 -76307.8358 -76307.8358 0.0000 -3506.6487 -3435.2543 373612.4489 -3506.6487 -3435.2543 PRESSURE: 228 -3724.26 -203.584 -117.839 -203.584 -3910.39 184.127 -117.839 184.127 -2876.77 GPRESSURE: 228 -3643.04 -227.59 -151.933 -198.938 -3837.01 176.017 -145.378 225.989 -2839.33 ENERGY: 228 2419.5355 4535.5197 6438.8606 34.1823 -89645.7032 -189.1650 0.0000 0.0000 0.0000 -76406.7700 0.0000 -76406.7700 -76406.7700 0.0000 -3503.8078 -3439.7933 373612.4489 -3503.8078 -3439.7933 PRESSURE: 229 -3814.4 -154.469 -111.31 -154.469 -3987.07 159.781 -111.31 159.781 -2894.5 GPRESSURE: 229 -3664.87 -189.611 -145.496 -172.124 -3853.88 175.062 -144.568 225.52 -2844.03 ENERGY: 229 2710.5375 4598.6483 6427.5560 37.3374 -89814.9855 -205.7462 0.0000 0.0000 0.0000 -76246.6525 0.0000 -76246.6525 -76246.6525 0.0000 -3565.3250 -3454.2575 373612.4489 -3565.3250 -3454.2575 LINE MINIMIZER BRACKET: DX 0.000402777 0.000805553 DU -98.9342 160.117 DUDX -393530 -97659.9 496102 PRESSURE: 230 -3731.73 -195.235 -116.228 -195.235 -3917.04 180.121 -116.228 180.121 -2874.41 GPRESSURE: 230 -3645.59 -220.7 -150.703 -193.84 -3839.79 175.75 -144.968 225.867 -2839.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 2445.2736 4538.0300 6436.7027 34.5582 -89673.5240 -194.3222 0.0000 0.0000 0.0000 -76413.2818 0.0000 -76413.2818 -76413.2818 0.0000 -3507.7295 -3441.6355 373612.4489 -3507.7295 -3441.6355 LINE MINIMIZER BRACKET: DX 0.000132697 0.000672856 DU -6.51174 166.629 DUDX -97659.9 -200.573 496102 LINE MINIMIZER REDUCING GRADIENT FROM 595071 TO 595.071 PRESSURE: 231 -3785.76 -191.176 -108.036 -191.176 -3962.16 173.214 -108.036 173.214 -2934.94 GPRESSURE: 231 -3703.95 -214.823 -135.73 -192.711 -3892.43 168.902 -133.06 218.358 -2894.35 ENERGY: 231 2403.3870 4509.3614 6429.1341 34.9597 -89773.5777 -213.2053 0.0000 0.0000 0.0000 -76609.9408 0.0000 -76609.9408 -76609.9408 0.0000 -3560.9542 -3496.9060 373612.4489 -3560.9542 -3496.9060 PRESSURE: 232 -3857.63 -188.788 -101.427 -188.788 -4024.13 165.095 -101.427 165.095 -3013.43 GPRESSURE: 232 -3763.43 -210.497 -121.869 -192.897 -3943.21 162.143 -122.601 210.915 -2949.62 ENERGY: 232 2414.2625 4499.5746 6422.3732 35.8746 -89873.9988 -224.6244 0.0000 0.0000 0.0000 -76726.5384 0.0000 -76726.5384 -76726.5384 0.0000 -3631.7308 -3552.0870 373612.4489 -3631.7308 -3552.0870 PRESSURE: 233 -4056.82 -188.544 -91.4074 -188.544 -4199.39 144.459 -91.4074 144.459 -3225.59 GPRESSURE: 233 -3887.72 -206 -96.8276 -196.865 -4039.77 148.105 -105.138 195.468 -3063.69 ENERGY: 233 2593.0459 4536.5175 6411.2182 39.4069 -90075.6931 -227.1684 0.0000 0.0000 0.0000 -76722.6731 0.0000 -76722.6731 -76722.6731 0.0000 -3827.2673 -3663.7277 373612.4489 -3827.2673 -3663.7277 LINE MINIMIZER BRACKET: DX 0.000398606 0.000797212 DU -116.598 3.86527 DUDX -392607 -192872 201726 PRESSURE: 234 -3945.44 -187.925 -96.1019 -187.925 -4100.99 155.788 -96.1019 155.788 -3107.6 GPRESSURE: 234 -3823.08 -207.621 -109.246 -194.232 -3991.09 155.416 -113.552 203.509 -3004.48 ENERGY: 234 2475.3817 4508.1976 6416.5465 37.2993 -89972.2192 -229.1339 0.0000 0.0000 0.0000 -76763.9279 0.0000 -76763.9279 -76763.9279 0.0000 -3718.0121 -3606.2153 373612.4489 -3718.0121 -3606.2153 LINE MINIMIZER BRACKET: DX 0.000388832 0.000408381 DU -37.3896 41.2548 DUDX -192872 170.97 201726 LINE MINIMIZER REDUCING GRADIENT FROM 655467 TO 655.467 PRESSURE: 235 -3919.78 -198.884 -94.6658 -198.884 -4081.47 171.06 -94.6658 171.06 -3105.68 GPRESSURE: 235 -3803.79 -202.78 -106.776 -193.196 -3989.7 166.681 -110.766 215.27 -3007.78 ENERGY: 235 2431.9093 4486.0318 6408.1308 34.4044 -90077.6012 -242.2875 0.0000 0.0000 0.0000 -76959.4124 0.0000 -76959.4124 -76959.4124 0.0000 -3702.3085 -3600.4254 373612.4489 -3702.3085 -3600.4254 PRESSURE: 236 -3913.61 -209.339 -93.6566 -209.339 -4077.55 184.299 -93.6566 184.299 -3124.05 GPRESSURE: 236 -3785.04 -198.722 -104.968 -192.799 -3986.46 176.762 -109.03 225.871 -3014.54 ENERGY: 236 2431.6066 4479.7889 6400.5520 32.6917 -90183.4935 -249.2326 0.0000 0.0000 0.0000 -77088.0871 0.0000 -77088.0871 -77088.0871 0.0000 -3705.0682 -3595.3485 373612.4489 -3705.0682 -3595.3485 PRESSURE: 237 -3960.28 -228.477 -92.2204 -228.477 -4116.92 204.889 -92.2204 204.889 -3220.63 GPRESSURE: 237 -3749.33 -192.738 -103.418 -194.028 -3974.54 193.677 -108.52 243.792 -3038.67 ENERGY: 237 2560.8396 4514.9046 6387.9442 32.6980 -90396.1566 -245.2402 0.0000 0.0000 0.0000 -77145.0104 0.0000 -77145.0104 -77145.0104 0.0000 -3765.9449 -3587.5120 373612.4489 -3765.9449 -3587.5120 PRESSURE: 238 -4295.36 -254.444 -92.9955 -254.444 -4388.68 222.637 -92.9955 222.637 -3649.88 GPRESSURE: 238 -3687.1 -184.373 -110.29 -200.924 -3931.02 213.807 -120.288 265.426 -3130.89 ENERGY: 238 3350.1002 4775.1200 6373.2042 46.1746 -90826.3320 -165.6456 0.0000 0.0000 0.0000 -76447.3786 0.0000 -76447.3786 -76447.3786 0.0000 -4111.3054 -3583.0039 373612.4489 -4111.3054 -3583.0039 LINE MINIMIZER BRACKET: DX 0.000698926 0.00139785 DU -56.9233 697.632 DUDX -272415 109794 895233 PRESSURE: 239 -3938.79 -223.259 -92.5829 -223.259 -4099.02 199.724 -92.5829 199.724 -3184.83 GPRESSURE: 239 -3759.33 -194.194 -103.578 -193.403 -3978.57 189.21 -108.266 239.042 -3030.3 ENERGY: 239 2505.9456 4498.3391 6391.2097 32.2346 -90334.9890 -248.7902 0.0000 0.0000 0.0000 -77156.0502 0.0000 -77156.0502 -77156.0502 0.0000 -3740.8805 -3589.4023 373612.4489 -3740.8805 -3589.4023 LINE MINIMIZER BRACKET: DX 0.000498292 0.000200634 DU -67.9631 11.0398 DUDX -272415 -240.685 109794 LINE MINIMIZER REDUCING GRADIENT FROM 688830 TO 688.83 PRESSURE: 240 -4005.59 -203.843 -49.0021 -203.843 -4129.3 201.407 -49.0021 201.407 -3192.74 GPRESSURE: 240 -3868.46 -184.277 -74.7536 -181.126 -4073.45 188.321 -72.666 225.659 -3104.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 2444.8539 4466.8167 6377.9181 32.3301 -90540.2545 -238.8614 0.0000 0.0000 0.0000 -77457.1971 0.0000 -77457.1971 -77457.1971 0.0000 -3775.8768 -3682.2397 373612.4489 -3775.8768 -3682.2397 PRESSURE: 241 -4167.12 -185.138 -4.27068 -185.138 -4232.58 201.828 -4.27068 201.828 -3287.14 GPRESSURE: 241 -3993.22 -176.094 -42.525 -170.837 -4166.4 190.278 -35.1778 215.646 -3195.48 ENERGY: 241 2597.0981 4497.9041 6366.9093 34.0440 -90747.7447 -207.2882 0.0000 0.0000 0.0000 -77459.0776 0.0000 -77459.0776 -77459.0776 0.0000 -3895.6142 -3785.0296 373612.4489 -3895.6142 -3785.0296 PRESSURE: 242 -4771 -148.049 83.0808 -148.049 -4657.48 197.986 83.0808 197.986 -3732.1 GPRESSURE: 242 -4281.24 -157.062 27.5177 -149.793 -4343.07 201.486 41.8681 201.526 -3420.49 ENERGY: 242 3552.0820 4751.0922 6351.7248 43.3323 -91169.5476 -74.8628 0.0000 0.0000 0.0000 -76546.1790 0.0000 -76546.1790 -76546.1790 0.0000 -4386.8594 -4014.9325 373612.4489 -4386.8594 -4014.9325 LINE MINIMIZER BRACKET: DX 0.00065409 0.00130818 DU -1.88049 912.899 DUDX -232017 227139 1.18051e+06 PRESSURE: 243 -4075.56 -194.305 -26.4987 -194.305 -4172.49 201.8 -26.4987 201.8 -3229.77 GPRESSURE: 243 -3929.76 -179.992 -58.8785 -175.74 -4120.78 188.987 -53.9541 220.215 -3148.7 ENERGY: 243 2495.2024 4474.6476 6372.0563 32.9860 -90645.0798 -225.5553 0.0000 0.0000 0.0000 -77495.7427 0.0000 -77495.7427 -77495.7427 0.0000 -3825.9402 -3733.0808 373612.4489 -3825.9402 -3733.0808 LINE MINIMIZER BRACKET: DX 0.000331133 0.000322957 DU -38.5457 36.6652 DUDX -232017 -268.007 227139 LINE MINIMIZER REDUCING GRADIENT FROM 617322 TO 617.322 PRESSURE: 244 -4026.94 -168.59 -47.2852 -168.59 -4163.48 215.749 -47.2852 215.749 -3278.17 GPRESSURE: 244 -3959.82 -176.185 -64.0256 -165.22 -4147.82 203.71 -71.4181 226.595 -3243.31 ENERGY: 244 2439.7074 4421.4676 6359.5574 30.5174 -90840.1125 -205.2480 0.0000 0.0000 0.0000 -77794.1106 0.0000 -77794.1106 -77794.1106 0.0000 -3822.8614 -3783.6507 373612.4489 -3822.8614 -3783.6507 PRESSURE: 245 -4049.62 -143.633 -71.4136 -143.633 -4223.71 223.935 -71.4136 223.935 -3399.79 GPRESSURE: 245 -3992.52 -173.152 -70.9506 -155.739 -4174.9 214.783 -91.4423 229.641 -3345.97 ENERGY: 245 2531.2217 4416.0779 6349.3893 30.5403 -91037.7577 -167.0162 0.0000 0.0000 0.0000 -77877.5447 0.0000 -77877.5447 -77877.5447 0.0000 -3891.0393 -3837.7974 373612.4489 -3891.0393 -3837.7974 PRESSURE: 246 -4303.68 -93.7187 -136.451 -93.7187 -4549.61 220.315 -136.451 220.315 -3855.64 GPRESSURE: 246 -4055.62 -159.844 -94.0411 -134.097 -4222.5 221.561 -145.587 216.725 -3567.97 ENERGY: 246 3153.6172 4554.3797 6336.4293 38.2525 -91441.2523 -29.4310 0.0000 0.0000 0.0000 -77388.0045 0.0000 -77388.0045 -77388.0045 0.0000 -4236.3100 -3948.6982 373612.4489 -4236.3100 -3948.6982 LINE MINIMIZER BRACKET: DX 0.000657698 0.0013154 DU -83.4341 489.54 DUDX -290387 36693.6 717155 PRESSURE: 247 -4043.59 -146.363 -68.527 -146.363 -4213.52 223.338 -68.527 223.338 -3382.57 GPRESSURE: 247 -3988.81 -173.454 -70.093 -156.736 -4171.89 213.769 -89.0641 229.529 -3334.12 ENERGY: 247 2513.6873 4414.2529 6350.4088 30.4141 -91015.4881 -172.2200 0.0000 0.0000 0.0000 -77878.9450 0.0000 -77878.9450 -77878.9450 0.0000 -3879.8930 -3831.6054 373612.4489 -3879.8930 -3831.6054 LINE MINIMIZER BRACKET: DX 0.000583919 7.3779e-05 DU -84.8344 1.40026 DUDX -290387 -180.549 36693.6 LINE MINIMIZER REDUCING GRADIENT FROM 621419 TO 621.419 PRESSURE: 248 -4157.94 -140.793 -66.953 -140.793 -4363.1 201.74 -66.953 201.74 -3481.11 GPRESSURE: 248 -4058.33 -161.341 -59.086 -133.198 -4247.22 204.317 -80.1364 212.985 -3387.33 ENERGY: 248 2459.2672 4377.3160 6338.3164 30.3163 -91249.3405 -128.4568 0.0000 0.0000 0.0000 -78172.5814 0.0000 -78172.5814 -78172.5814 0.0000 -4000.7189 -3897.6223 373612.4489 -4000.7189 -3897.6223 PRESSURE: 249 -4337.19 -132.537 -69.6556 -132.537 -4577.28 176.125 -69.6556 176.125 -3646.41 GPRESSURE: 249 -4130.35 -149.788 -50.8351 -110.543 -4322.6 191.137 -74.8007 192.48 -3446.8 ENERGY: 249 2525.6630 4386.0561 6328.3547 32.9636 -91486.7822 -68.7152 0.0000 0.0000 0.0000 -78282.4600 0.0000 -78282.4600 -78282.4600 0.0000 -4186.9592 -3966.5810 373612.4489 -4186.9592 -3966.5810 PRESSURE: 250 -4885.54 -107.824 -89.6592 -107.824 -5195.3 111.559 -89.6592 111.559 -4174.83 GPRESSURE: 250 -4273.79 -126.04 -42.6634 -67.4829 -4464.79 147.576 -76.5399 132.684 -3579.09 TIMING: 250 CPU: 45.8237, 0.163956/step Wall: 45.8237, 0.163956/step, 0.170788 hours remaining, 2579.812500 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: 250 3031.2151 4547.9799 6315.0850 45.6650 -91972.5223 105.2725 0.0000 0.0000 0.0000 -77927.3048 0.0000 -77927.3048 -77927.3048 0.0000 -4751.8886 -4105.8876 373612.4489 -4751.8886 -4105.8876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250 LINE MINIMIZER BRACKET: DX 0.000618301 0.0012366 DU -109.879 355.155 DUDX -327460 -26893.6 611526 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 0.036 seconds, 2580.492 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, 2581.508 MB of memory in use PRESSURE: 251 -4380.8 -130.52 -70.7029 -130.52 -4627.8 170.504 -70.7029 170.504 -3687.38 GPRESSURE: 251 -4144.98 -147.472 -49.482 -106.082 -4337.55 187.941 -74.1626 187.775 -3459.29 ENERGY: 251 2553.6069 4393.4587 6326.6272 33.8017 -91534.6854 -54.7611 0.0000 0.0000 0.0000 -78281.9520 0.0000 -78281.9520 -78281.9520 0.0000 -4231.9932 -3980.6062 373612.4489 -4231.9932 -3980.6062 LINE MINIMIZER BRACKET: DX 0.000618301 0.00012366 DU -109.879 0.508028 DUDX -327460 -26893.6 34358.9 PRESSURE: 252 -4355.82 -131.667 -70.0986 -131.667 -4598.88 173.721 -70.0986 173.721 -3663.88 GPRESSURE: 252 -4136.72 -148.776 -50.2468 -108.595 -4329.09 189.789 -74.5155 190.478 -3452.21 ENERGY: 252 2537.1784 4389.0321 6327.5945 33.3148 -91507.5606 -62.7477 0.0000 0.0000 0.0000 -78283.1885 0.0000 -78283.1885 -78283.1885 0.0000 -4206.1939 -3972.6762 373612.4489 -4206.1939 -3972.6762 LINE MINIMIZER BRACKET: DX 5.36366e-05 7.00236e-05 DU -0.728466 1.23649 DUDX -26893.6 -380.598 34358.9 LINE MINIMIZER REDUCING GRADIENT FROM 789960 TO 789.96 PRESSURE: 253 -4436.76 -124.033 -84.2638 -124.033 -4622.42 185.181 -84.2638 185.181 -3783.52 GPRESSURE: 253 -4150.33 -154.426 -69.3375 -100.246 -4309.34 195.877 -95.1093 192.799 -3514.06 ENERGY: 253 2507.3789 4327.0119 6314.5180 33.4293 -91775.1979 0.4178 0.0000 0.0000 0.0000 -78592.4420 0.0000 -78592.4420 -78592.4420 0.0000 -4280.8999 -3991.2434 373612.4489 -4280.8999 -3991.2434 PRESSURE: 254 -4597.38 -118.796 -104.619 -118.796 -4726.07 190.212 -104.619 190.212 -3984.84 GPRESSURE: 254 -4167.98 -165.926 -89.8694 -96.9591 -4286.06 196.783 -118.042 189.93 -3581.58 ENERGY: 254 2604.8195 4338.6648 6303.9696 34.9945 -92047.0102 83.2883 0.0000 0.0000 0.0000 -78681.2735 0.0000 -78681.2735 -78681.2735 0.0000 -4436.0948 -4011.8694 373612.4489 -4436.0948 -4011.8694 PRESSURE: 255 -5121.32 -140.61 -168.656 -140.61 -5143 186.717 -168.656 186.717 -4633.74 GPRESSURE: 255 -4162.39 -260.795 -137.92 -145.799 -4172.06 187.289 -177.398 177.378 -3729.71 ENERGY: 255 3203.4769 4569.1806 6290.2952 43.2119 -92602.4783 338.5671 0.0000 0.0000 0.0000 -78157.7466 0.0000 -78157.7466 -78157.7466 0.0000 -4966.0194 -4021.3857 373612.4489 -4966.0194 -4021.3857 LINE MINIMIZER BRACKET: DX 0.000530083 0.00106017 DU -88.8315 523.527 DUDX -376788 43401.4 983552 PRESSURE: 256 -4577.29 -119.175 -102.167 -119.175 -4711.8 189.951 -102.167 189.951 -3960.32 GPRESSURE: 256 -4166.12 -164.34 -87.6409 -96.9658 -4288.77 196.904 -115.498 190.418 -3574.37 ENERGY: 256 2588.8045 4334.1545 6304.9372 34.7618 -92018.8470 73.7578 0.0000 0.0000 0.0000 -78682.4313 0.0000 -78682.4313 -78682.4313 0.0000 -4416.4692 -4009.7522 373612.4489 -4416.4692 -4009.7522 LINE MINIMIZER BRACKET: DX 0.000475561 5.45222e-05 DU -89.9893 1.15778 DUDX -376788 -447.607 43401.4 LINE MINIMIZER REDUCING GRADIENT FROM 675312 TO 675.312 PRESSURE: 257 -4535.39 -130.143 -83.5973 -130.143 -4632.65 181.971 -83.5973 181.971 -3919.64 GPRESSURE: 257 -4199.28 -175.958 -67.3196 -101.055 -4302.14 193.877 -104.437 182.185 -3618.68 ENERGY: 257 2525.1540 4294.6447 6291.5476 30.9341 -92234.0785 131.8881 0.0000 0.0000 0.0000 -78959.9100 0.0000 -78959.9100 -78959.9100 0.0000 -4362.5596 -4040.0334 373612.4489 -4362.5596 -4040.0334 PRESSURE: 258 -4559.65 -151.628 -72.5869 -151.628 -4620.36 167.835 -72.5869 167.835 -3950.92 GPRESSURE: 258 -4220.03 -205.057 -50.4783 -119.462 -4302.22 187.738 -97.3353 171.263 -3665.39 ENERGY: 258 2587.0061 4310.2181 6280.2892 29.4836 -92452.6068 214.7574 0.0000 0.0000 0.0000 -79030.8523 0.0000 -79030.8523 -79030.8523 0.0000 -4376.9768 -4062.5475 373612.4489 -4376.9768 -4062.5475 PRESSURE: 259 -4726.69 -304.008 -73.1041 -304.008 -4718.76 119.839 -73.1041 119.839 -4227.03 GPRESSURE: 259 -4092.93 -469.99 -43.7083 -325.932 -4107.9 182.53 -97.2242 145.237 -3759.95 ENERGY: 259 3083.7475 4514.2307 6263.5849 33.1587 -92899.3734 525.4392 0.0000 0.0000 0.0000 -78479.2125 0.0000 -78479.2125 -78479.2125 0.0000 -4557.4928 -3986.9259 373612.4489 -4557.4928 -3986.9259 LINE MINIMIZER BRACKET: DX 0.000561595 0.00112319 DU -70.9422 551.64 DUDX -312446 63002.3 986911 PRESSURE: 260 -4551.45 -146.965 -73.8977 -146.965 -4618.21 170.66 -73.8977 170.66 -3940.86 GPRESSURE: 260 -4218.1 -198.278 -53.0005 -114.827 -4303.93 188.955 -98.2269 173.254 -3657.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 2568.0932 4303.7128 6282.0191 29.5667 -92416.0655 198.8820 0.0000 0.0000 0.0000 -79033.7917 0.0000 -79033.7917 -79033.7917 0.0000 -4370.1716 -4059.8812 373612.4489 -4370.1716 -4059.8812 LINE MINIMIZER BRACKET: DX 0.000468153 9.34419e-05 DU -73.8817 2.93943 DUDX -312446 -1088.81 63002.3 PRESSURE: 261 -4552.22 -147.419 -73.7518 -147.419 -4618.36 170.397 -73.7518 170.397 -3941.78 GPRESSURE: 261 -4218.35 -198.924 -52.7361 -115.268 -4303.81 188.845 -98.1274 173.067 -3658.4 ENERGY: 261 2569.8300 4304.2923 6281.8436 29.5556 -92419.7288 200.4274 0.0000 0.0000 0.0000 -79033.7800 0.0000 -79033.7800 -79033.7800 0.0000 -4370.7894 -4060.1865 373612.4489 -4370.7894 -4060.1865 LINE MINIMIZER BRACKET: DX 0.000468153 9.34419e-06 DU -73.8817 0.0117354 DUDX -312446 -1088.81 5281.56 PRESSURE: 262 -4551.63 -147.062 -73.8689 -147.062 -4618.24 170.598 -73.8689 170.598 -3941.08 GPRESSURE: 262 -4218.16 -198.419 -52.9446 -114.921 -4303.9 188.928 -98.2086 173.209 -3657.8 ENERGY: 262 2568.4934 4303.8459 6281.9783 29.5641 -92416.9181 199.2400 0.0000 0.0000 0.0000 -79033.7964 0.0000 -79033.7964 -79033.7964 0.0000 -4370.3158 -4059.9546 373612.4489 -4370.3158 -4059.9546 LINE MINIMIZER BRACKET: DX 2.16957e-06 7.17461e-06 DU -0.00469995 0.0164353 DUDX -1088.81 389.675 5281.56 LINE MINIMIZER REDUCING GRADIENT FROM 575387 TO 575.387 PRESSURE: 263 -4393.73 -124.861 -56.0398 -124.861 -4455.73 183.8 -56.0398 183.8 -3791.43 GPRESSURE: 263 -4211.28 -178.001 -41.7719 -104.304 -4292.98 201.266 -84.4861 180.455 -3627.31 ENERGY: 263 2507.1012 4268.7506 6269.0972 27.9485 -92606.5807 247.1103 0.0000 0.0000 0.0000 -79286.5728 0.0000 -79286.5728 -79286.5728 0.0000 -4213.6326 -4043.8535 373612.4489 -4213.6326 -4043.8535 PRESSURE: 264 -4290.89 -104.892 -40.7534 -104.892 -4354.57 195.832 -40.7534 195.832 -3704.65 GPRESSURE: 264 -4195.6 -161.433 -30.6981 -96.0425 -4281.74 212.238 -71.5672 187.055 -3601.4 ENERGY: 264 2540.7238 4275.8491 6258.4335 29.1457 -92799.2978 311.6582 0.0000 0.0000 0.0000 -79383.4874 0.0000 -79383.4874 -79383.4874 0.0000 -4116.7045 -4026.2480 373612.4489 -4116.7045 -4026.2480 PRESSURE: 265 -4249.31 -70.2086 -14.0749 -70.2086 -4333.64 214.792 -14.0749 214.792 -3715.69 GPRESSURE: 265 -4134.78 -134.245 -6.0371 -81.3463 -4258.42 230.303 -43.4739 196.794 -3559.77 ENERGY: 265 2889.6237 4409.9453 6243.1193 39.0753 -93193.4819 493.6557 0.0000 0.0000 0.0000 -79118.0627 0.0000 -79118.0627 -79118.0627 0.0000 -4099.5464 -3984.3255 373612.4489 -4099.5464 -3984.3255 LINE MINIMIZER BRACKET: DX 0.000577172 0.00115434 DU -96.9147 265.425 DUDX -301829 -34694.5 495970 PRESSURE: 266 -4276.92 -101.125 -37.9413 -101.125 -4341.67 198.071 -37.9413 198.071 -3694.75 GPRESSURE: 266 -4191.39 -158.437 -28.4578 -94.5416 -4279.51 214.284 -69.0022 188.267 -3596.7 ENERGY: 266 2558.7328 4282.1952 6256.5463 29.7008 -92838.1767 326.5832 0.0000 0.0000 0.0000 -79384.4184 0.0000 -79384.4184 -79384.4184 0.0000 -4104.4453 -4022.5306 373612.4489 -4104.4453 -4022.5306 LINE MINIMIZER BRACKET: DX 0.000115434 0.00103891 DU -0.930917 266.356 DUDX -34694.5 18274 495970 PRESSURE: 267 -4281.49 -102.421 -38.9106 -102.421 -4345.85 197.299 -38.9106 197.299 -3697.88 GPRESSURE: 267 -4192.87 -159.462 -29.2363 -95.0516 -4280.27 213.577 -69.8941 187.85 -3598.28 ENERGY: 267 2552.0606 4279.8106 6257.1919 29.4967 -92824.6533 321.3283 0.0000 0.0000 0.0000 -79384.7653 0.0000 -79384.7653 -79384.7653 0.0000 -4108.4057 -4023.8052 373612.4489 -4108.4057 -4023.8052 LINE MINIMIZER BRACKET: DX 7.53894e-05 4.0045e-05 DU -1.27787 0.346953 DUDX -34694.5 -90.2289 18274 LINE MINIMIZER REDUCING GRADIENT FROM 618438 TO 618.438 PRESSURE: 268 -4237.5 -115.516 -51.4111 -115.516 -4347.64 185.619 -51.4111 185.619 -3749.37 GPRESSURE: 268 -4160.78 -154.046 -38.2532 -96.7302 -4277.91 203.315 -72.672 174.927 -3641.41 ENERGY: 268 2516.0473 4268.1593 6244.7203 30.4571 -93067.2720 379.6002 0.0000 0.0000 0.0000 -79628.2877 0.0000 -79628.2877 -79628.2877 0.0000 -4111.5039 -4026.7021 373612.4489 -4111.5039 -4026.7021 PRESSURE: 269 -4258.84 -130.827 -71.8124 -130.827 -4408.68 168.051 -71.8124 168.051 -3870.91 GPRESSURE: 269 -4128.81 -151.456 -52.1241 -100.604 -4269.37 189.002 -80.7012 157.29 -3690.76 ENERGY: 269 2591.8207 4301.8832 6233.8366 33.1119 -93312.7920 454.2758 0.0000 0.0000 0.0000 -79697.8638 0.0000 -79697.8638 -79697.8638 0.0000 -4179.4741 -4029.6453 373612.4489 -4179.4741 -4029.6453 PRESSURE: 270 -4498.76 -168.433 -131.987 -168.433 -4705.29 108.967 -131.987 108.967 -4313.4 GPRESSURE: 270 -4065.2 -152.171 -90.0913 -113.41 -4228.35 142.357 -108.309 101.649 -3794.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 3093.0443 4510.7568 6217.4087 44.2350 -93812.6887 659.9070 0.0000 0.0000 0.0000 -79287.3369 0.0000 -79287.3369 -79287.3369 0.0000 -4505.8168 -4029.2675 373612.4489 -4505.8168 -4029.2675 LINE MINIMIZER BRACKET: DX 0.000531658 0.00106332 DU -69.5762 410.527 DUDX -296034 36239.7 750065 PRESSURE: 271 -4253.32 -129.064 -69.2541 -129.064 -4399.19 170.272 -69.2541 170.272 -3854.36 GPRESSURE: 271 -4132.23 -151.632 -50.417 -100.1 -4270.6 190.767 -79.6049 159.458 -3685.14 ENERGY: 271 2578.1068 4295.9887 6234.9331 32.7385 -93286.0090 445.3620 0.0000 0.0000 0.0000 -79698.8800 0.0000 -79698.8800 -79698.8800 0.0000 -4168.9582 -4029.3208 373612.4489 -4168.9582 -4029.3208 LINE MINIMIZER BRACKET: DX 0.000474008 5.76494e-05 DU -70.5924 1.01619 DUDX -296034 -389.552 36239.7 LINE MINIMIZER REDUCING GRADIENT FROM 535787 TO 535.787 PRESSURE: 272 -4283.13 -115.261 -39.579 -115.261 -4410.91 178.833 -39.579 178.833 -3841.21 GPRESSURE: 272 -4142.19 -131.804 -32.5286 -88.2267 -4276.22 204.838 -42.1193 170.7 -3673.15 ENERGY: 272 2551.0576 4282.7710 6223.9716 30.5307 -93516.9927 507.6979 0.0000 0.0000 0.0000 -79920.9639 0.0000 -79920.9639 -79920.9639 0.0000 -4178.4151 -4030.5185 373612.4489 -4178.4151 -4030.5185 PRESSURE: 273 -4369.04 -101.857 -15.7103 -101.857 -4475.63 181.635 -15.7103 181.635 -3890.06 GPRESSURE: 273 -4152.54 -111.741 -19.4855 -76.6817 -4278.34 216.442 -9.87846 178.838 -3665.25 ENERGY: 273 2622.2316 4303.9593 6214.5807 30.0285 -93750.3939 584.3103 0.0000 0.0000 0.0000 -79995.2835 0.0000 -79995.2835 -79995.2835 0.0000 -4244.9119 -4032.0428 373612.4489 -4244.9119 -4032.0428 PRESSURE: 274 -4710.29 -75.3813 14.9662 -75.3813 -4759.69 170.302 14.9662 170.302 -4172.12 GPRESSURE: 274 -4174.96 -68.9174 -7.88791 -52.3866 -4267.94 231.76 38.3695 185.377 -3659.25 ENERGY: 274 3059.3670 4450.0531 6200.8570 32.7905 -94224.0937 782.3581 0.0000 0.0000 0.0000 -79698.6680 0.0000 -79698.6680 -79698.6680 0.0000 -4547.3650 -4034.0485 373612.4489 -4547.3650 -4034.0485 LINE MINIMIZER BRACKET: DX 0.000552861 0.00110572 DU -74.3196 296.615 DUDX -267927 -679.398 539598 PRESSURE: 275 -4393.04 -99.2044 -11.6461 -99.2044 -4494.88 181.521 -11.6461 181.521 -3907.27 GPRESSURE: 275 -4154.74 -107.659 -17.4809 -74.3634 -4278.3 218.472 -4.09276 180.103 -3664.14 ENERGY: 275 2648.2306 4312.3485 6212.8982 30.0985 -93797.3813 601.3659 0.0000 0.0000 0.0000 -79992.4396 0.0000 -79992.4396 -79992.4396 0.0000 -4265.0619 -4032.3911 373612.4489 -4265.0619 -4032.3911 LINE MINIMIZER BRACKET: DX 0.000552861 0.000110572 DU -74.3196 2.84394 DUDX -267927 -679.398 52865.7 PRESSURE: 276 -4371.34 -101.584 -15.295 -101.584 -4477.44 181.641 -15.295 181.641 -3891.66 GPRESSURE: 276 -4152.76 -111.327 -19.2764 -76.4423 -4278.32 216.655 -9.29018 178.976 -3665.11 ENERGY: 276 2624.6550 4304.7359 6214.4095 30.0331 -93755.0749 585.9895 0.0000 0.0000 0.0000 -79995.2519 0.0000 -79995.2519 -79995.2519 0.0000 -4246.8107 -4032.0630 373612.4489 -4246.8107 -4032.0630 LINE MINIMIZER BRACKET: DX 0.000552861 1.10572e-05 DU -74.3196 0.0316526 DUDX -267927 -679.398 4672.28 PRESSURE: 277 -4369.27 -101.829 -15.6721 -101.829 -4475.81 181.631 -15.6721 181.631 -3890.22 GPRESSURE: 277 -4152.56 -111.699 -19.4678 -76.6576 -4278.34 216.459 -9.82271 178.847 -3665.24 ENERGY: 277 2622.4721 4304.0364 6214.5636 30.0289 -93750.8613 584.4779 0.0000 0.0000 0.0000 -79995.2824 0.0000 -79995.2824 -79995.2824 0.0000 -4245.1001 -4032.0441 373612.4489 -4245.1001 -4032.0441 LINE MINIMIZER BRACKET: DX 0.000552861 1.10572e-06 DU -74.3196 0.00114816 DUDX -267927 -679.398 -144.184 PRESSURE: 278 -4369.04 -101.857 -15.7103 -101.857 -4475.63 181.635 -15.7103 181.635 -3890.06 GPRESSURE: 278 -4152.54 -111.741 -19.4855 -76.6817 -4278.34 216.442 -9.87846 178.838 -3665.25 ENERGY: 278 2622.2316 4303.9593 6214.5807 30.0285 -93750.3939 584.3103 0.0000 0.0000 0.0000 -79995.2835 0.0000 -79995.2835 -79995.2835 0.0000 -4244.9119 -4032.0428 373612.4489 -4244.9119 -4032.0428 LINE MINIMIZER REDUCING GRADIENT FROM 491316 TO 491.316 PRESSURE: 279 -4248.88 -107.504 2.37957 -107.504 -4398.5 166.878 2.37957 166.878 -3815.12 GPRESSURE: 279 -4115.25 -110.863 -11.9823 -91.2507 -4281.87 197.527 4.7241 161.316 -3676.79 ENERGY: 279 2562.3482 4277.3043 6204.0942 29.1943 -93919.0120 642.1700 0.0000 0.0000 0.0000 -80203.9009 0.0000 -80203.9009 -80203.9009 0.0000 -4154.1683 -4024.6372 373612.4489 -4154.1683 -4024.6372 PRESSURE: 280 -4182.8 -111.533 13.9996 -111.533 -4370.86 153.273 13.9996 153.273 -3789.99 GPRESSURE: 280 -4075.62 -108.548 -6.90538 -104.252 -4284.11 179.503 16.8517 143.935 -3689.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 2585.1993 4278.0145 6194.9433 29.9369 -94089.2292 711.9822 0.0000 0.0000 0.0000 -80289.1529 0.0000 -80289.1529 -80289.1529 0.0000 -4114.5512 -4016.4086 373612.4489 -4114.5512 -4016.4086 PRESSURE: 281 -4209.26 -116.248 16.9004 -116.248 -4463.07 129.879 16.9004 129.879 -3887.37 GPRESSURE: 281 -3985.13 -99.9688 -5.83969 -125.261 -4283.11 145.705 32.1079 108.85 -3715.96 ENERGY: 281 2874.2464 4362.2388 6180.9363 36.4707 -94434.1585 889.8322 0.0000 0.0000 0.0000 -80090.4342 0.0000 -80090.4342 -80090.4342 0.0000 -4186.5641 -3994.7294 373612.4489 -4186.5641 -3994.7294 LINE MINIMIZER BRACKET: DX 0.000550834 0.00110167 DU -85.2521 198.719 DUDX -266450 -43179.3 405235 PRESSURE: 282 -4176.01 -112.121 15.5998 -112.121 -4371.11 150.685 15.5998 150.685 -3790.97 GPRESSURE: 282 -4067.34 -107.862 -6.14286 -106.605 -4284.24 175.981 19.027 140.442 -3692.19 ENERGY: 282 2599.5775 4281.4563 6193.2759 30.2800 -94123.4237 727.4116 0.0000 0.0000 0.0000 -80291.4226 0.0000 -80291.4226 -80291.4226 0.0000 -4112.6949 -4014.5888 373612.4489 -4112.6949 -4014.5888 LINE MINIMIZER BRACKET: DX 0.000110167 0.000991501 DU -2.26961 200.988 DUDX -43179.3 1408.91 405235 PRESSURE: 283 -4176.59 -112.061 15.4551 -112.061 -4371 150.942 15.4551 150.942 -3790.77 GPRESSURE: 283 -4068.17 -107.931 -6.2111 -106.369 -4284.23 176.331 18.8191 140.793 -3691.91 ENERGY: 283 2597.9934 4281.0625 6193.4402 30.2427 -94119.9987 725.8462 0.0000 0.0000 0.0000 -80291.4137 0.0000 -80291.4137 -80291.4137 0.0000 -4112.7864 -4014.7702 373612.4489 -4112.7864 -4014.7702 LINE MINIMIZER BRACKET: DX 1.10167e-05 0.000991501 DU -0.00880587 200.988 DUDX -3050.15 1408.91 405235 PRESSURE: 284 -4176.17 -112.096 15.548 -112.096 -4371.06 150.764 15.548 150.764 -3790.88 GPRESSURE: 284 -4067.58 -107.878 -6.17055 -106.524 -4284.22 176.09 18.9546 140.552 -3692.08 ENERGY: 284 2599.0686 4281.3294 6193.3282 30.2680 -94122.3112 726.9117 0.0000 0.0000 0.0000 -80291.4052 0.0000 -80291.4052 -80291.4052 0.0000 -4112.7013 -4014.6260 373612.4489 -4112.7013 -4014.6260 LINE MINIMIZER BRACKET: DX 3.51446e-06 0.000991501 DU -0.0173199 200.988 DUDX -13.5857 1408.91 405235 LINE MINIMIZER REDUCING GRADIENT FROM 480870 TO 480.87 PRESSURE: 285 -4134.43 -104.615 22.9504 -104.615 -4333.13 158.083 22.9504 158.083 -3748.64 GPRESSURE: 285 -4096.08 -102.599 4.82438 -108.175 -4289.09 172.094 29.9487 138.916 -3709.11 ENERGY: 285 2545.9118 4253.0080 6183.2523 30.0526 -94276.8085 783.7988 0.0000 0.0000 0.0000 -80480.7850 0.0000 -80480.7850 -80480.7850 0.0000 -4072.0672 -4031.4276 373612.4489 -4072.0672 -4031.4276 PRESSURE: 286 -4144.84 -101.38 26.2619 -101.38 -4344.48 164.462 26.2619 164.462 -3754.84 GPRESSURE: 286 -4129.11 -100.36 12.33 -113.084 -4293.54 166.945 37.9517 135.521 -3724.82 ENERGY: 286 2581.6732 4258.4941 6174.4916 30.5058 -94432.7862 852.9526 0.0000 0.0000 0.0000 -80534.6690 0.0000 -80534.6690 -80534.6690 0.0000 -4081.3871 -4049.1563 373612.4489 -4081.3871 -4049.1563 PRESSURE: 287 -4321.2 -110.122 20.3813 -110.122 -4514.01 173.957 20.3813 173.957 -3909.38 GPRESSURE: 287 -4205.58 -105.672 15.5556 -133.609 -4299.22 150.533 43.6783 121.052 -3746.65 ENERGY: 287 2921.8995 4372.7280 6161.5772 33.4450 -94749.6825 1031.3989 0.0000 0.0000 0.0000 -80228.6338 0.0000 -80228.6338 -80228.6338 0.0000 -4248.1972 -4083.8174 373612.4489 -4248.1972 -4083.8174 LINE MINIMIZER BRACKET: DX 0.000533969 0.00106794 DU -53.884 306.035 DUDX -228119 26639.6 551681 PRESSURE: 288 -4141.3 -101.519 26.0861 -101.519 -4341.04 163.801 26.0861 163.801 -3751.95 GPRESSURE: 288 -4125.45 -100.464 11.6954 -112.431 -4293.15 167.512 37.2427 135.929 -3723.27 ENERGY: 288 2573.7786 4256.3252 6175.3403 30.4271 -94416.4366 845.1416 0.0000 0.0000 0.0000 -80535.4238 0.0000 -80535.4238 -80535.4238 0.0000 -4078.0962 -4047.2895 373612.4489 -4078.0962 -4047.2895 LINE MINIMIZER BRACKET: DX 0.000478209 5.57606e-05 DU -54.6388 0.754831 DUDX -228119 -125.161 26639.6 LINE MINIMIZER REDUCING GRADIENT FROM 475650 TO 475.65 PRESSURE: 289 -4142.38 -101.275 8.46205 -101.275 -4349.93 150.723 8.46205 150.723 -3761.76 GPRESSURE: 289 -4102.82 -107.214 0.097356 -123.286 -4267.28 153.497 24.9889 126.404 -3707.89 ENERGY: 289 2550.0881 4224.6702 6165.6380 29.0615 -94589.6323 903.3493 0.0000 0.0000 0.0000 -80716.8252 0.0000 -80716.8252 -80716.8252 0.0000 -4084.6898 -4025.9946 373612.4489 -4084.6898 -4025.9946 PRESSURE: 290 -4195.65 -102.404 -14.0504 -102.404 -4406.27 134.465 -14.0504 134.465 -3815.79 GPRESSURE: 290 -4082.02 -114.134 -16.6621 -134.396 -4240.42 137.313 7.94861 114.325 -3689.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 2611.6162 4225.8318 6157.3261 28.8120 -94764.0399 973.8441 0.0000 0.0000 0.0000 -80766.6098 0.0000 -80766.6098 -80766.6098 0.0000 -4139.2361 -4003.8771 373612.4489 -4139.2361 -4003.8771 PRESSURE: 291 -4456.44 -108.386 -76.9195 -108.386 -4659.69 91.235 -76.9195 91.235 -4052.09 GPRESSURE: 291 -4040.96 -126.342 -70.8352 -155.189 -4181.83 95.3997 -45.6941 79.7078 -3631.39 ENERGY: 291 2993.0098 4326.4155 6145.0202 31.3268 -95116.8789 1156.2902 0.0000 0.0000 0.0000 -80464.8164 0.0000 -80464.8164 -80464.8164 0.0000 -4389.4084 -3951.3958 373612.4489 -4389.4084 -3951.3958 LINE MINIMIZER BRACKET: DX 0.000518729 0.00103746 DU -49.7846 301.793 DUDX -222929 31533.5 554718 PRESSURE: 292 -4186.18 -102.216 -10.9587 -102.216 -4396.72 136.611 -10.9587 136.611 -3806.7 GPRESSURE: 292 -4084.45 -113.311 -14.2589 -133.05 -4243.79 139.407 10.3688 115.933 -3691.7 ENERGY: 292 2599.3808 4223.9090 6158.2769 28.7855 -94742.3635 964.4337 0.0000 0.0000 0.0000 -80767.5776 0.0000 -80767.5776 -80767.5776 0.0000 -4129.8660 -4006.6483 373612.4489 -4129.8660 -4006.6483 LINE MINIMIZER BRACKET: DX 0.000454586 6.41425e-05 DU -50.7524 0.967861 DUDX -222929 -97.2113 31533.5 LINE MINIMIZER REDUCING GRADIENT FROM 411066 TO 411.066 PRESSURE: 293 -4271.59 -120.864 -4.9469 -120.864 -4437.95 140.325 -4.9469 140.325 -3846.4 GPRESSURE: 293 -4109.2 -120.595 -9.91349 -140.307 -4246.53 160.63 17.4814 139.947 -3706.94 ENERGY: 293 2581.7953 4203.1287 6149.5678 27.8860 -94908.5342 1006.2673 0.0000 0.0000 0.0000 -80939.8891 0.0000 -80939.8891 -80939.8891 0.0000 -4185.3113 -4020.8876 373612.4489 -4185.3113 -4020.8876 PRESSURE: 294 -4396.51 -140.462 -2.377 -140.462 -4517.97 143.948 -2.377 143.948 -3928.78 GPRESSURE: 294 -4133.46 -128.139 -7.04967 -147.95 -4245.96 180.499 23.041 162.272 -3722.66 ENERGY: 294 2625.9556 4208.6130 6142.0382 27.8480 -95076.2705 1057.9943 0.0000 0.0000 0.0000 -81013.8214 0.0000 -81013.8214 -81013.8214 0.0000 -4281.0877 -4034.0255 373612.4489 -4281.0877 -4034.0255 PRESSURE: 295 -4767.56 -182.797 -7.93694 -182.797 -4793.98 150.749 -7.93694 150.749 -4222.4 GPRESSURE: 295 -4182 -144.179 -6.08502 -164.44 -4235.77 217.695 28.8169 203.046 -3755.44 ENERGY: 295 2905.7797 4297.9882 6130.5005 30.8303 -95416.4898 1190.3711 0.0000 0.0000 0.0000 -80861.0199 0.0000 -80861.0199 -80861.0199 0.0000 -4594.6463 -4057.7389 373612.4489 -4594.6463 -4057.7389 LINE MINIMIZER BRACKET: DX 0.000537991 0.00107598 DU -73.9322 152.801 DUDX -229013 -45385.3 331987 PRESSURE: 296 -4432.8 -145.282 -2.29161 -145.282 -4543.15 144.888 -2.29161 144.888 -3955.27 GPRESSURE: 296 -4139.32 -129.93 -6.59663 -149.779 -4245.33 185.235 24.1177 167.541 -3726.63 ENERGY: 296 2646.0856 4213.8880 6140.3907 27.9806 -95117.1518 1071.9774 0.0000 0.0000 0.0000 -81016.8296 0.0000 -81016.8296 -81016.8296 0.0000 -4310.4076 -4037.0963 373612.4489 -4310.4076 -4037.0963 LINE MINIMIZER BRACKET: DX 0.000130295 0.000945687 DU -3.00817 155.81 DUDX -45385.3 -519.621 331987 PRESSURE: 297 -4460.55 -148.921 -2.36569 -148.921 -4562.85 145.473 -2.36569 145.473 -3975.97 GPRESSURE: 297 -4143.51 -131.339 -6.3327 -151.224 -4244.77 188.549 24.8349 171.226 -3729.43 ENERGY: 297 2663.0292 4218.6783 6139.2379 28.1136 -95146.8243 1082.4794 0.0000 0.0000 0.0000 -81015.2860 0.0000 -81015.2860 -81015.2860 0.0000 -4333.1226 -4039.2369 373612.4489 -4333.1226 -4039.2369 LINE MINIMIZER BRACKET: DX 0.000130295 9.45687e-05 DU -3.00817 1.54355 DUDX -45385.3 -519.621 32162.4 PRESSURE: 298 -4435.5 -145.642 -2.291 -145.642 -4545.09 144.944 -2.291 144.944 -3957.28 GPRESSURE: 298 -4139.72 -130.068 -6.56518 -149.918 -4245.3 185.565 24.1946 167.909 -3726.91 ENERGY: 298 2647.6914 4214.3306 6140.2738 27.9925 -95120.1168 1073.0143 0.0000 0.0000 0.0000 -81016.8143 0.0000 -81016.8143 -81016.8143 0.0000 -4312.6227 -4037.3113 373612.4489 -4312.6227 -4037.3113 LINE MINIMIZER BRACKET: DX 0.000130295 9.45687e-06 DU -3.00817 0.0152682 DUDX -45385.3 -519.621 2743.72 PRESSURE: 299 -4433.13 -145.327 -2.29046 -145.327 -4543.39 144.892 -2.29046 144.892 -3955.51 GPRESSURE: 299 -4139.37 -129.948 -6.5918 -149.797 -4245.33 185.271 24.1277 167.582 -3726.67 ENERGY: 299 2646.2800 4213.9414 6140.3764 27.9820 -95117.5121 1072.1035 0.0000 0.0000 0.0000 -81016.8287 0.0000 -81016.8287 -81016.8287 0.0000 -4310.6758 -4037.1218 373612.4489 -4310.6758 -4037.1218 LINE MINIMIZER BRACKET: DX 0.000130295 1.15129e-06 DU -3.00817 0.000886863 DUDX -45385.3 -519.621 -122.482 PRESSURE: 300 -4432.8 -145.282 -2.29161 -145.282 -4543.15 144.888 -2.29161 144.888 -3955.27 GPRESSURE: 300 -4139.32 -129.93 -6.59662 -149.779 -4245.33 185.235 24.1177 167.541 -3726.63 TIMING: 300 CPU: 54.5783, 0.175092/step Wall: 54.5783, 0.175092/step, 0.179956 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: 300 2646.0856 4213.8880 6140.3907 27.9806 -95117.1518 1071.9774 0.0000 0.0000 0.0000 -81016.8296 0.0000 -81016.8296 -81016.8296 0.0000 -4310.4076 -4037.0963 373612.4489 -4310.4076 -4037.0963 LINE MINIMIZER REDUCING GRADIENT FROM 372091 TO 372.091 PRESSURE: 301 -4346.53 -142.647 -1.04853 -142.647 -4448.3 163.335 -1.04853 163.335 -3848.04 GPRESSURE: 301 -4128.56 -121.767 -15.0078 -143.034 -4229.82 191.918 18.6614 173.726 -3695.4 ENERGY: 301 2612.9068 4181.3767 6133.0361 26.6419 -95227.8937 1105.9154 0.0000 0.0000 0.0000 -81168.0168 0.0000 -81168.0168 -81168.0168 0.0000 -4214.2915 -4017.9258 373612.4489 -4214.2915 -4017.9258 PRESSURE: 302 -4296.73 -139.503 -2.58046 -139.503 -4388.54 180.955 -2.58046 180.955 -3780.37 GPRESSURE: 302 -4117.29 -112.759 -25.1043 -135.583 -4213.29 199.213 11.2157 180.185 -3666.99 ENERGY: 302 2642.0501 4176.0309 6126.8989 26.2506 -95340.0986 1148.6119 0.0000 0.0000 0.0000 -81220.2562 0.0000 -81220.2562 -81220.2562 0.0000 -4155.2118 -3999.1902 373612.4489 -4155.2118 -3999.1902 PRESSURE: 303 -4305.99 -131.156 -13.5981 -131.156 -4373.94 213.637 -13.5981 213.637 -3765.27 GPRESSURE: 303 -4091.63 -91.6538 -49.7426 -117.801 -4177.82 216.089 -9.19222 194.355 -3620.84 ENERGY: 303 2885.1145 4246.0762 6118.4089 28.1409 -95569.1774 1260.1970 0.0000 0.0000 0.0000 -81031.2400 0.0000 -81031.2400 -81031.2400 0.0000 -4148.3992 -3963.4317 373612.4489 -4148.3992 -3963.4317 LINE MINIMIZER BRACKET: DX 0.00054061 0.00108122 DU -52.2393 189.016 DUDX -187967 -5873.39 355494 PRESSURE: 304 -4291.07 -138.803 -3.20107 -138.803 -4380.84 184.383 -3.20107 184.383 -3771.63 GPRESSURE: 304 -4114.88 -110.842 -27.3081 -133.996 -4209.93 200.757 9.50723 181.526 -3661.71 ENERGY: 304 2655.2924 4178.2094 6125.8238 26.2818 -95362.7195 1158.1936 0.0000 0.0000 0.0000 -81218.9185 0.0000 -81218.9185 -81218.9185 0.0000 -4147.8482 -3995.5079 373612.4489 -4147.8482 -3995.5079 LINE MINIMIZER BRACKET: DX 0.00054061 0.000108122 DU -52.2393 1.33772 DUDX -187967 -5873.39 30379.1 PRESSURE: 305 -4295.73 -139.374 -2.67927 -139.374 -4387.18 181.511 -2.67927 181.511 -3778.81 GPRESSURE: 305 -4116.91 -112.434 -25.4603 -135.312 -4212.73 199.461 10.94 180.402 -3666.09 ENERGY: 305 2644.0151 4176.3087 6126.7224 26.2532 -95343.7176 1150.1307 0.0000 0.0000 0.0000 -81220.2876 0.0000 -81220.2876 -81220.2876 0.0000 -4153.9080 -3998.5769 373612.4489 -4153.9080 -3998.5769 LINE MINIMIZER BRACKET: DX 1.74025e-05 9.07195e-05 DU -0.0313973 1.36912 DUDX -5873.39 -35.4697 30379.1 LINE MINIMIZER REDUCING GRADIENT FROM 356446 TO 356.446 PRESSURE: 306 -4200.59 -148.914 -16.5187 -148.914 -4292.86 180.309 -16.5187 180.309 -3717.75 GPRESSURE: 306 -4116.09 -118.84 -29.5631 -141.807 -4208.63 184.099 -1.05386 171.84 -3681.34 ENERGY: 306 2593.5274 4160.2575 6120.6130 25.4503 -95445.5148 1181.6289 0.0000 0.0000 0.0000 -81364.0379 0.0000 -81364.0379 -81364.0379 0.0000 -4070.3995 -4002.0236 373612.4489 -4070.3995 -4002.0236 PRESSURE: 307 -4138.72 -157.072 -33.5383 -157.072 -4231.61 179.564 -33.5383 179.564 -3692.79 GPRESSURE: 307 -4112.12 -123.894 -34.9862 -146.767 -4205.81 168.884 -14.7742 163.36 -3697.84 ENERGY: 307 2603.7717 4164.6042 6115.4763 25.3285 -95548.7766 1221.7327 0.0000 0.0000 0.0000 -81417.8632 0.0000 -81417.8632 -81417.8632 0.0000 -4021.0414 -4005.2590 373612.4489 -4021.0414 -4005.2590 PRESSURE: 308 -4115.75 -169.195 -75.5927 -169.195 -4208.52 180.027 -75.5927 180.027 -3749.9 GPRESSURE: 308 -4096.98 -129.878 -47.7495 -152.135 -4203.7 139.442 -45.3419 146.799 -3733.75 ENERGY: 308 2807.1116 4234.6290 6108.1281 27.0373 -95759.3765 1327.4961 0.0000 0.0000 0.0000 -81254.9744 0.0000 -81254.9744 -81254.9744 0.0000 -4024.7211 -4011.4764 373612.4489 -4024.7211 -4011.4764 LINE MINIMIZER BRACKET: DX 0.000529709 0.00105942 DU -53.8253 162.889 DUDX -186315 -16638.9 325012 PRESSURE: 309 -4130.41 -158.535 -37.3312 -158.535 -4223.44 179.533 -37.3312 179.533 -3692.16 GPRESSURE: 309 -4111.05 -124.738 -36.2301 -147.581 -4205.5 165.921 -17.7203 161.723 -3701.33 ENERGY: 309 2613.1117 4167.9248 6114.5660 25.3835 -95569.6598 1230.7722 0.0000 0.0000 0.0000 -81417.9016 0.0000 -81417.9016 -81417.9016 0.0000 -4015.3368 -4005.9621 373612.4489 -4015.3368 -4005.9621 LINE MINIMIZER BRACKET: DX 0.000105942 0.000953477 DU -0.0383647 162.927 DUDX -16638.9 17321.9 325012 PRESSURE: 310 -4134.3 -157.846 -35.4644 -157.846 -4227.25 179.526 -35.4644 179.526 -3692.3 GPRESSURE: 310 -4111.57 -124.351 -35.6217 -147.21 -4205.62 167.351 -16.2766 162.504 -3699.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 2608.2333 4166.1964 6115.0070 25.3533 -95559.4142 1226.3026 0.0000 0.0000 0.0000 -81418.3216 0.0000 -81418.3216 -81418.3216 0.0000 -4017.9485 -4005.6062 373612.4489 -4017.9485 -4005.6062 LINE MINIMIZER BRACKET: DX 5.40557e-05 5.18862e-05 DU -0.458379 0.420014 DUDX -16638.9 687.679 17321.9 PRESSURE: 311 -4134.72 -157.775 -35.2827 -157.775 -4227.66 179.539 -35.2827 179.539 -3692.32 GPRESSURE: 311 -4111.63 -124.312 -35.57 -147.173 -4205.63 167.515 -16.138 162.6 -3699.44 ENERGY: 311 2607.7586 4166.0276 6115.0534 25.3505 -95558.3458 1225.8417 0.0000 0.0000 0.0000 -81418.3139 0.0000 -81418.3139 -81418.3139 0.0000 -4018.2377 -4005.5675 373612.4489 -4018.2377 -4005.5675 LINE MINIMIZER BRACKET: DX 5.40557e-06 5.18862e-05 DU -0.0076622 0.420014 DUDX -1045.33 687.679 17321.9 PRESSURE: 312 -4134.37 -157.834 -35.435 -157.834 -4227.32 179.528 -35.435 179.528 -3692.3 GPRESSURE: 312 -4111.58 -124.344 -35.6138 -147.204 -4205.63 167.378 -16.2544 162.519 -3699.6 ENERGY: 312 2608.1554 4166.1687 6115.0146 25.3529 -95559.2411 1226.2273 0.0000 0.0000 0.0000 -81418.3224 0.0000 -81418.3224 -81418.3224 0.0000 -4017.9969 -4005.6014 373612.4489 -4017.9969 -4005.6014 LINE MINIMIZER BRACKET: DX 4.52266e-06 8.82906e-07 DU -0.00847882 0.000816612 DUDX -1045.33 404.588 687.679 PRESSURE: 313 -4134.41 -157.829 -35.4195 -157.829 -4227.35 179.528 -35.4195 179.528 -3692.3 GPRESSURE: 313 -4111.59 -124.341 -35.6092 -147.201 -4205.63 167.391 -16.2426 162.527 -3699.58 ENERGY: 313 2608.1155 4166.1545 6115.0184 25.3526 -95559.1512 1226.1887 0.0000 0.0000 0.0000 -81418.3215 0.0000 -81418.3215 -81418.3215 0.0000 -4018.0205 -4005.5976 373612.4489 -4018.0205 -4005.5976 LINE MINIMIZER BRACKET: DX 4.52266e-07 8.82906e-07 DU -0.000916683 0.000816612 DUDX 259.582 404.588 687.679 PRESSURE: 314 -4134.37 -157.834 -35.435 -157.834 -4227.32 179.528 -35.435 179.528 -3692.3 GPRESSURE: 314 -4111.58 -124.344 -35.6138 -147.204 -4205.63 167.378 -16.2544 162.519 -3699.6 ENERGY: 314 2608.1554 4166.1687 6115.0146 25.3529 -95559.2411 1226.2273 0.0000 0.0000 0.0000 -81418.3224 0.0000 -81418.3224 -81418.3224 0.0000 -4017.9969 -4005.6014 373612.4489 -4017.9969 -4005.6014 LINE MINIMIZER REDUCING GRADIENT FROM 342893 TO 342.893 PRESSURE: 315 -4140.84 -141.834 -45.8085 -141.834 -4227.31 181.044 -45.8085 181.044 -3693.54 GPRESSURE: 315 -4105.86 -116.637 -36.94 -139.06 -4199.68 166.482 -24.9387 168.367 -3685.63 ENERGY: 315 2592.4460 4154.9927 6109.5181 24.4309 -95694.0512 1256.7774 0.0000 0.0000 0.0000 -81555.8862 0.0000 -81555.8862 -81555.8862 0.0000 -4020.5638 -3997.0558 373612.4489 -4020.5638 -3997.0558 PRESSURE: 316 -4178.71 -125.466 -58.3202 -125.466 -4258.36 181.383 -58.3202 181.383 -3728.43 GPRESSURE: 316 -4099.15 -108.52 -39.1874 -130.16 -4194.09 164.522 -34.8064 172.754 -3671.98 ENERGY: 316 2627.9958 4166.4192 6105.1097 24.2833 -95830.6821 1295.4722 0.0000 0.0000 0.0000 -81611.4019 0.0000 -81611.4019 -81611.4019 0.0000 -4055.1675 -3988.4088 373612.4489 -4055.1675 -3988.4088 PRESSURE: 317 -4350.12 -91.3391 -88.684 -91.3391 -4415.71 178.638 -88.684 178.638 -3899.93 GPRESSURE: 317 -4085.27 -91.2371 -45.6421 -110.438 -4185.06 158.047 -57.3755 177.704 -3646.72 ENERGY: 317 2856.2182 4256.7316 6099.5624 26.1215 -96109.9195 1396.3721 0.0000 0.0000 0.0000 -81474.9136 0.0000 -81474.9136 -81474.9136 0.0000 -4221.9203 -3972.3502 373612.4489 -4221.9203 -3972.3502 LINE MINIMIZER BRACKET: DX 0.000520628 0.00104126 DU -55.5157 136.488 DUDX -185548 -27889 291483 PRESSURE: 318 -4190.01 -122.157 -61.0944 -122.157 -4268.33 181.33 -61.0944 181.33 -3739.46 GPRESSURE: 318 -4097.68 -106.864 -39.7717 -128.311 -4193.03 164.028 -36.9412 173.488 -3669.31 ENERGY: 318 2641.3162 4171.4141 6104.3594 24.3423 -95858.2031 1304.1613 0.0000 0.0000 0.0000 -81612.6098 0.0000 -81612.6098 -81612.6098 0.0000 -4065.9326 -3986.6713 373612.4489 -4065.9326 -3986.6713 LINE MINIMIZER BRACKET: DX 0.000104126 0.00093713 DU -1.20796 137.696 DUDX -27889 3750.69 291483 PRESSURE: 319 -4188.56 -122.563 -60.7449 -122.563 -4267.04 181.332 -60.7449 181.332 -3738.05 GPRESSURE: 319 -4097.86 -107.069 -39.693 -128.541 -4193.15 164.083 -36.6716 173.392 -3669.64 ENERGY: 319 2639.5773 4170.7556 6104.4487 24.3335 -95854.8361 1303.0830 0.0000 0.0000 0.0000 -81612.6380 0.0000 -81612.6380 -81612.6380 0.0000 -4064.5471 -3986.8824 373612.4489 -4064.5471 -3986.8824 LINE MINIMIZER BRACKET: DX 9.14057e-05 1.27198e-05 DU -1.23616 0.0281957 DUDX -27889 -116.651 3750.69 LINE MINIMIZER REDUCING GRADIENT FROM 345980 TO 345.98 PRESSURE: 320 -4208.52 -123.275 -45.7395 -123.275 -4315.05 152.425 -45.7395 152.425 -3784.32 GPRESSURE: 320 -4085.21 -104.49 -37.1841 -126.863 -4206.25 148.577 -34.0193 156.272 -3679.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 2627.2120 4166.2223 6099.4549 24.1716 -96001.0915 1336.4760 0.0000 0.0000 0.0000 -81747.5547 0.0000 -81747.5547 -81747.5547 0.0000 -4102.6321 -3990.1745 373612.4489 -4102.6321 -3990.1745 PRESSURE: 321 -4260.98 -122.871 -32.8494 -122.871 -4396.13 122.674 -32.8494 122.674 -3864.2 GPRESSURE: 321 -4075.02 -101.366 -35.9498 -124.409 -4219.9 132.391 -32.934 138.305 -3690.54 ENERGY: 321 2668.1224 4179.3995 6095.5416 24.6966 -96149.4377 1376.6417 0.0000 0.0000 0.0000 -81805.0359 0.0000 -81805.0359 -81805.0359 0.0000 -4173.7687 -3995.1500 373612.4489 -4173.7687 -3995.1500 PRESSURE: 322 -4462.95 -117.519 -13.0311 -117.519 -4657.66 60.7061 -13.0311 60.7061 -4123.57 GPRESSURE: 322 -4061.66 -92.8481 -37.2714 -116.393 -4248.84 98.5522 -35.437 100.382 -3718.06 ENERGY: 322 2912.7800 4258.2182 6090.8319 27.7602 -96451.9425 1477.5543 0.0000 0.0000 0.0000 -81684.7979 0.0000 -81684.7979 -81684.7979 0.0000 -4414.7272 -4009.5192 373612.4489 -4414.7272 -4009.5192 LINE MINIMIZER BRACKET: DX 0.000501678 0.00100336 DU -57.4813 120.238 DUDX -191750 -36667.7 277945 PRESSURE: 323 -4277.94 -122.549 -30.1396 -122.549 -4419.98 115.588 -30.1396 115.588 -3887.74 GPRESSURE: 323 -4072.96 -100.499 -35.8598 -123.661 -4223.24 128.519 -32.9191 133.989 -3693.49 ENERGY: 323 2685.4817 4185.0315 6094.7788 24.9175 -96184.5009 1387.0350 0.0000 0.0000 0.0000 -81807.2563 0.0000 -81807.2563 -81807.2563 0.0000 -4195.2212 -3996.5650 373612.4489 -4195.2212 -3996.5650 LINE MINIMIZER BRACKET: DX 0.00011754 0.000885816 DU -2.22041 122.458 DUDX -36667.7 -150.692 277945 LINE MINIMIZER REDUCING GRADIENT FROM 363090 TO 363.09 PRESSURE: 324 -4241.71 -123.883 -29.7968 -123.883 -4365.09 135.554 -29.7968 135.554 -3858.5 GPRESSURE: 324 -4083.66 -107.316 -46.7124 -123.79 -4222.66 149.312 -43.2679 149.841 -3707.26 ENERGY: 324 2649.0079 4171.2047 6090.3969 24.2333 -96296.3930 1421.4139 0.0000 0.0000 0.0000 -81940.1364 0.0000 -81940.1364 -81940.1364 0.0000 -4155.1017 -4004.5266 373612.4489 -4155.1017 -4004.5266 PRESSURE: 325 -4241.58 -126.357 -31.1793 -126.357 -4342.06 154.521 -31.1793 154.521 -3864.02 GPRESSURE: 325 -4098.56 -115.193 -57.4122 -124.551 -4222.38 168.915 -53.6048 164.497 -3722.58 ENERGY: 325 2666.0975 4177.3323 6086.9253 24.0967 -96409.8590 1462.9242 0.0000 0.0000 0.0000 -81992.4829 0.0000 -81992.4829 -81992.4829 0.0000 -4149.2185 -4014.5021 373612.4489 -4149.2185 -4014.5021 PRESSURE: 326 -4348.35 -134.81 -39.7247 -134.81 -4392.46 189.595 -39.7247 189.595 -3979.72 GPRESSURE: 326 -4139.95 -134.286 -79.1024 -127.987 -4222.91 205.264 -75.1829 191.173 -3758.52 ENERGY: 326 2861.3883 4248.9684 6082.6232 25.6836 -96641.8432 1567.8345 0.0000 0.0000 0.0000 -81855.3452 0.0000 -81855.3452 -81855.3452 0.0000 -4240.1761 -4040.4614 373612.4489 -4240.1761 -4040.4614 LINE MINIMIZER BRACKET: DX 0.000476501 0.000953001 DU -52.3465 137.138 DUDX -194142 -25584 314086 PRESSURE: 327 -4245.85 -127.006 -31.6731 -127.006 -4341.39 158.18 -31.6731 158.18 -3869.34 GPRESSURE: 327 -4102.01 -116.912 -59.5468 -124.795 -4222.47 172.69 -55.6925 167.289 -3725.88 ENERGY: 327 2675.9371 4180.9438 6086.3385 24.1393 -96432.7874 1472.0890 0.0000 0.0000 0.0000 -81993.3398 0.0000 -81993.3398 -81993.3398 0.0000 -4152.1929 -4016.7843 373612.4489 -4152.1929 -4016.7843 LINE MINIMIZER BRACKET: DX 9.53001e-05 0.000857701 DU -0.856902 137.995 DUDX -25584 8159.25 314086 PRESSURE: 328 -4244.67 -126.846 -31.5495 -126.846 -4341.4 157.316 -31.5495 157.316 -3867.93 GPRESSURE: 328 -4101.14 -116.498 -59.0401 -124.732 -4222.4 171.8 -55.1969 166.633 -3725.07 ENERGY: 328 2673.4023 4180.0128 6086.4749 24.1270 -96427.2990 1469.8827 0.0000 0.0000 0.0000 -81993.3992 0.0000 -81993.3992 -81993.3992 0.0000 -4151.3316 -4016.2041 373612.4489 -4151.3316 -4016.2041 LINE MINIMIZER BRACKET: DX 7.26314e-05 2.26688e-05 DU -0.916327 0.0594251 DUDX -25584 130.522 8159.25 LINE MINIMIZER REDUCING GRADIENT FROM 334773 TO 334.773 PRESSURE: 329 -4157.03 -116.891 -32.3493 -116.891 -4268.69 151.212 -32.3493 151.212 -3793.91 GPRESSURE: 329 -4087.15 -117.248 -53.392 -117.059 -4233.16 168.427 -53.8137 159.02 -3725.56 ENERGY: 329 2627.7183 4163.1266 6082.2343 22.7189 -96515.7157 1503.1227 0.0000 0.0000 0.0000 -82116.7950 0.0000 -82116.7950 -82116.7950 0.0000 -4073.2121 -4015.2876 373612.4489 -4073.2121 -4015.2876 PRESSURE: 330 -4102.3 -107.981 -36.0355 -107.981 -4225.95 144.464 -36.0355 144.464 -3753.45 GPRESSURE: 330 -4075.34 -117.223 -48.7947 -108.496 -4244.54 165.008 -53.7365 151.24 -3727.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 2633.7994 4163.9052 6078.9119 22.4953 -96605.3459 1542.6564 0.0000 0.0000 0.0000 -82163.5776 0.0000 -82163.5776 -82163.5776 0.0000 -4027.2359 -4015.9178 373612.4489 -4027.2359 -4015.9178 PRESSURE: 331 -4090.32 -92.6716 -52.0474 -92.6716 -4232.64 128.443 -52.0474 128.443 -3773.02 GPRESSURE: 331 -4058.14 -114.344 -43.0474 -88.3311 -4270.12 157.699 -57.7228 134.925 -3737.93 ENERGY: 331 2800.2673 4218.1237 6075.1504 25.5859 -96788.8106 1640.9958 0.0000 0.0000 0.0000 -82028.6876 0.0000 -82028.6876 -82028.6876 0.0000 -4031.9944 -4022.0634 373612.4489 -4031.9944 -4022.0634 LINE MINIMIZER BRACKET: DX 0.000483337 0.000966675 DU -46.7826 134.89 DUDX -176043 -18118.6 297530 PRESSURE: 332 -4095.4 -106.336 -37.1359 -106.336 -4221.11 143.002 -37.1359 143.002 -3749.36 GPRESSURE: 332 -4073.36 -117.138 -48.0279 -106.697 -4246.97 164.289 -53.8956 149.635 -3728.53 ENERGY: 332 2641.1955 4166.1751 6078.3610 22.5923 -96623.4785 1551.3246 0.0000 0.0000 0.0000 -82163.8301 0.0000 -82163.8301 -82163.8301 0.0000 -4021.9551 -4016.2859 373612.4489 -4021.9551 -4016.2859 LINE MINIMIZER BRACKET: DX 9.66675e-05 0.000870007 DU -0.25247 135.142 DUDX -18118.6 13417.9 297530 PRESSURE: 333 -4098.08 -106.991 -36.6821 -106.991 -4222.93 143.624 -36.6821 143.624 -3750.89 GPRESSURE: 333 -4074.13 -117.147 -48.365 -107.426 -4245.89 164.599 -53.8431 150.315 -3728.22 ENERGY: 333 2637.8497 4165.1395 6078.5869 22.5459 -96615.8412 1547.6656 0.0000 0.0000 0.0000 -82164.0535 0.0000 -82164.0535 -82164.0535 0.0000 -4023.9655 -4016.0815 373612.4489 -4023.9655 -4016.0815 LINE MINIMIZER BRACKET: DX 5.62088e-05 4.04587e-05 DU -0.4759 0.22343 DUDX -18118.6 219.986 13417.9 LINE MINIMIZER REDUCING GRADIENT FROM 297597 TO 297.597 PRESSURE: 334 -4123.96 -111.3 -44.6643 -111.3 -4231.32 137.476 -44.6643 137.476 -3768.91 GPRESSURE: 334 -4093.56 -123.361 -51.8174 -108.305 -4235.41 173.819 -56.3649 157.184 -3738.67 ENERGY: 334 2620.5950 4153.7075 6074.7321 22.2982 -96729.6787 1576.4464 0.0000 0.0000 0.0000 -82281.8995 0.0000 -82281.8995 -82281.8995 0.0000 -4041.3945 -4022.5456 373612.4489 -4041.3945 -4022.5456 PRESSURE: 335 -4175.91 -115.077 -54.0415 -115.077 -4267.74 131.322 -54.0415 131.322 -3815.04 GPRESSURE: 335 -4112.88 -129.614 -55.9232 -109.148 -4225.31 183.168 -59.7766 163.973 -3750.33 ENERGY: 335 2640.1792 4159.1372 6071.7561 22.8512 -96844.6541 1610.6478 0.0000 0.0000 0.0000 -82340.0825 0.0000 -82340.0825 -82340.0825 0.0000 -4086.2316 -4029.5071 373612.4489 -4086.2316 -4029.5071 PRESSURE: 336 -4358.2 -121.2 -77.4861 -121.2 -4425.54 118.884 -77.4861 118.884 -3991.76 GPRESSURE: 336 -4151.44 -142.504 -66.4374 -111.036 -4206.34 202.181 -69.5226 177.443 -3777.44 ENERGY: 336 2792.4991 4220.4241 6068.6048 26.5498 -97078.3318 1695.5382 0.0000 0.0000 0.0000 -82274.7159 0.0000 -82274.7159 -82274.7159 0.0000 -4258.5005 -4045.0709 373612.4489 -4258.5005 -4045.0709 LINE MINIMIZER BRACKET: DX 0.000495243 0.000990486 DU -58.183 65.3667 DUDX -177871 -56993.9 190465 PRESSURE: 337 -4208.92 -116.727 -58.9202 -116.727 -4294.28 128.512 -58.9202 128.512 -3846.01 GPRESSURE: 337 -4121.88 -132.614 -58.0946 -109.619 -4220.87 187.584 -61.7007 167.158 -3756.21 ENERGY: 337 2661.9004 4167.3642 6070.6866 23.3916 -96898.4115 1628.3462 0.0000 0.0000 0.0000 -82346.7224 0.0000 -82346.7224 -82346.7224 0.0000 -4116.4016 -4032.9863 373612.4489 -4116.4016 -4032.9863 LINE MINIMIZER BRACKET: DX 0.0002295 0.000760986 DU -6.63985 72.0065 DUDX -56993.9 -426.61 190465 PRESSURE: 338 -4221.06 -117.182 -60.6321 -117.182 -4304.46 127.527 -60.6321 127.527 -3857.5 GPRESSURE: 338 -4124.83 -133.544 -58.8725 -109.711 -4219.45 189.002 -62.404 168.156 -3758.11 ENERGY: 338 2670.8896 4170.8894 6070.3764 23.6118 -96916.2607 1634.4750 0.0000 0.0000 0.0000 -82346.0185 0.0000 -82346.0185 -82346.0185 0.0000 -4127.6749 -4034.1281 373612.4489 -4127.6749 -4034.1281 LINE MINIMIZER BRACKET: DX 0.0002295 7.60986e-05 DU -6.63985 0.703896 DUDX -56993.9 -426.61 18421.3 PRESSURE: 339 -4210.1 -116.783 -59.0966 -116.783 -4295.26 128.417 -59.0966 128.417 -3847.13 GPRESSURE: 339 -4122.17 -132.718 -58.1789 -109.638 -4220.71 187.729 -61.7762 167.262 -3756.4 ENERGY: 339 2662.7592 4167.6989 6070.6546 23.4127 -96900.1926 1628.9533 0.0000 0.0000 0.0000 -82346.7140 0.0000 -82346.7140 -82346.7140 0.0000 -4117.4971 -4033.0969 373612.4489 -4117.4971 -4033.0969 LINE MINIMIZER BRACKET: DX 0.0002295 7.60986e-06 DU -6.63985 0.00839155 DUDX -56993.9 -426.61 1455.93 PRESSURE: 340 -4209.08 -116.736 -58.9445 -116.736 -4294.43 128.5 -58.9445 128.5 -3846.17 GPRESSURE: 340 -4121.93 -132.629 -58.1062 -109.622 -4220.86 187.606 -61.7104 167.174 -3756.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 2662.0197 4167.4106 6070.6821 23.3945 -96898.6641 1628.4308 0.0000 0.0000 0.0000 -82346.7263 0.0000 -82346.7263 -82346.7263 0.0000 -4116.5584 -4033.0059 373612.4489 -4116.5584 -4033.0059 LINE MINIMIZER BRACKET: DX 1.06139e-06 6.54847e-06 DU -0.00388907 0.0122806 DUDX -426.61 -164.172 1455.93 LINE MINIMIZER REDUCING GRADIENT FROM 304292 TO 304.292 PRESSURE: 341 -4256.5 -103.418 -67.1255 -103.418 -4354.83 136.572 -67.1255 136.572 -3886.46 GPRESSURE: 341 -4138.44 -120.878 -74.7777 -98.553 -4235.48 196.168 -73.1342 170.804 -3759.52 ENERGY: 341 2659.2530 4158.5487 6067.3222 21.8586 -97024.9026 1657.3250 0.0000 0.0000 0.0000 -82460.5951 0.0000 -82460.5951 -82460.5951 0.0000 -4165.9287 -4044.4798 373612.4489 -4165.9287 -4044.4798 PRESSURE: 342 -4330.81 -91.7718 -77.9021 -91.7718 -4443.64 143.236 -77.9021 143.236 -3954.59 GPRESSURE: 342 -4154.39 -110.692 -91.927 -88.7362 -4250.83 204.278 -85.2947 174.054 -3764.16 ENERGY: 342 2694.5564 4165.9778 6064.8631 21.1829 -97152.3183 1691.7785 0.0000 0.0000 0.0000 -82513.9597 0.0000 -82513.9597 -82513.9597 0.0000 -4243.0151 -4056.4593 373612.4489 -4243.0151 -4056.4593 PRESSURE: 343 -4560.83 -73.0733 -107.588 -73.0733 -4706.13 152.036 -107.588 152.036 -4174.27 GPRESSURE: 343 -4185.69 -94.1041 -127.694 -72.2456 -4283.01 218.386 -111.659 178.636 -3776.92 ENERGY: 343 2880.5568 4229.3072 6062.6606 22.2701 -97410.6665 1777.3934 0.0000 0.0000 0.0000 -82438.4783 0.0000 -82438.4783 -82438.4783 0.0000 -4480.4125 -4081.8744 373612.4489 -4480.4125 -4081.8744 LINE MINIMIZER BRACKET: DX 0.000473699 0.000947398 DU -53.3645 75.4813 DUDX -176532 -48852.7 208711 PRESSURE: 344 -4366.24 -87.8802 -82.6629 -87.8802 -4484.84 145.29 -82.6629 145.29 -3987.76 GPRESSURE: 344 -4160.45 -107.301 -98.5366 -85.4191 -4256.83 207.11 -90.0662 175.057 -3766.23 ENERGY: 344 2717.9993 4173.0577 6064.1661 21.1438 -97201.0782 1706.3287 0.0000 0.0000 0.0000 -82518.3826 0.0000 -82518.3826 -82518.3826 0.0000 -4279.6138 -4061.1699 373612.4489 -4279.6138 -4061.1699 LINE MINIMIZER BRACKET: DX 0.000180054 0.000767344 DU -4.42292 79.9043 DUDX -48852.7 -211.265 208711 LINE MINIMIZER REDUCING GRADIENT FROM 296234 TO 296.234 PRESSURE: 345 -4355.05 -97.1473 -75.8861 -97.1473 -4440.95 151.878 -75.8861 151.878 -3944.95 GPRESSURE: 345 -4184.26 -108.416 -97.7161 -86.832 -4253.69 211.422 -82.9093 178.059 -3765.12 ENERGY: 345 2691.8326 4155.5339 6061.1701 20.3071 -97292.1904 1736.2727 0.0000 0.0000 0.0000 -82627.0739 0.0000 -82627.0739 -82627.0739 0.0000 -4246.9831 -4067.6868 373612.4489 -4246.9831 -4067.6868 PRESSURE: 346 -4369.26 -106.767 -70.3545 -106.767 -4423.86 158.655 -70.3545 158.655 -3931.11 GPRESSURE: 346 -4207.82 -109.713 -97.7947 -88.1445 -4250.64 216.238 -76.7822 181.63 -3766.68 ENERGY: 346 2702.4346 4154.5674 6059.0933 20.5134 -97384.4681 1771.5950 0.0000 0.0000 0.0000 -82676.2644 0.0000 -82676.2644 -82676.2644 0.0000 -4241.4097 -4075.0453 373612.4489 -4241.4097 -4075.0453 PRESSURE: 347 -4473.48 -127.323 -63.8767 -127.323 -4470.11 173.287 -63.8767 173.287 -3989.3 GPRESSURE: 347 -4254.04 -112.769 -101.22 -90.5413 -4244.7 227.4 -68.114 190.465 -3776.51 ENERGY: 347 2833.7588 4203.1324 6057.6106 24.2006 -97572.2997 1858.6516 0.0000 0.0000 0.0000 -82594.9456 0.0000 -82594.9456 -82594.9456 0.0000 -4310.9648 -4091.7485 373612.4489 -4310.9648 -4091.7485 LINE MINIMIZER BRACKET: DX 0.000467948 0.000935895 DU -49.1904 81.3187 DUDX -168960 -41546.6 215754 PRESSURE: 348 -4379.4 -109.948 -68.8941 -109.948 -4424.01 160.873 -68.8941 160.873 -3932.84 GPRESSURE: 348 -4215.49 -110.153 -98.067 -88.5341 -4249.61 217.867 -75.0691 182.867 -3767.76 ENERGY: 348 2713.7103 4157.8364 6058.6163 20.8089 -97414.5932 1784.1799 0.0000 0.0000 0.0000 -82679.4414 0.0000 -82679.4414 -82679.4414 0.0000 -4245.4168 -4077.6236 373612.4489 -4245.4168 -4077.6236 LINE MINIMIZER BRACKET: DX 0.000151373 0.000784522 DU -3.17706 84.4958 DUDX -41546.6 -219.921 215754 LINE MINIMIZER REDUCING GRADIENT FROM 282974 TO 282.974 PRESSURE: 349 -4286.46 -101.502 -89.0135 -101.502 -4317.93 180.025 -89.0135 180.025 -3844.7 GPRESSURE: 349 -4199.44 -104.177 -111.6 -86.3384 -4233.84 224.149 -88.2468 193.953 -3753.36 ENERGY: 349 2675.5809 4131.3829 6055.3948 20.6579 -97476.4911 1809.4185 0.0000 0.0000 0.0000 -82784.0561 0.0000 -82784.0561 -82784.0561 0.0000 -4149.6972 -4062.2149 373612.4489 -4149.6972 -4062.2149 PRESSURE: 350 -4218.78 -93.4689 -110.429 -93.4689 -4237.43 197.527 -110.429 197.527 -3783.12 GPRESSURE: 350 -4184.74 -98.3055 -125.438 -84.1335 -4218.01 229.773 -101.835 204.302 -3741.05 TIMING: 350 CPU: 62.5388, 0.159211/step Wall: 62.5388, 0.159211/step, 0.161422 hours remaining, 2581.394531 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 2671.6626 4119.5658 6052.7585 21.0457 -97539.5635 1839.4492 0.0000 0.0000 0.0000 -82835.0817 0.0000 -82835.0817 -82835.0817 0.0000 -4079.7724 -4047.9341 373612.4489 -4079.7724 -4047.9341 PRESSURE: 351 -4157.95 -78.1018 -156.212 -78.1018 -4152.1 227.482 -156.212 227.482 -3739.62 GPRESSURE: 351 -4158.26 -86.262 -153.065 -79.1073 -4185.19 238.582 -129.164 222.311 -3722.58 ENERGY: 351 2766.5778 4139.4171 6049.2226 23.5361 -97668.7002 1914.2033 0.0000 0.0000 0.0000 -82775.7433 0.0000 -82775.7433 -82775.7433 0.0000 -4016.5545 -4022.0078 373612.4489 -4016.5545 -4022.0078 LINE MINIMIZER BRACKET: DX 0.000465595 0.000931189 DU -51.0256 59.3385 DUDX -167328 -51928.9 179827 PRESSURE: 352 -4196.45 -89.8904 -120.246 -89.8904 -4209.5 204.753 -120.246 204.753 -3764.16 GPRESSURE: 352 -4178.45 -95.5971 -131.525 -83.0394 -4210.79 231.967 -107.839 208.584 -3736.25 ENERGY: 352 2681.0251 4118.9931 6051.7631 21.4015 -97568.2161 1854.5090 0.0000 0.0000 0.0000 -82840.5244 0.0000 -82840.5244 -82840.5244 0.0000 -4056.7043 -4041.8294 373612.4489 -4056.7043 -4041.8294 LINE MINIMIZER BRACKET: DX 0.000209056 0.000722133 DU -5.44261 64.7811 DUDX -51928.9 -83.9397 179827 LINE MINIMIZER REDUCING GRADIENT FROM 284574 TO 284.574 PRESSURE: 353 -4178.29 -87.0895 -117.835 -87.0895 -4212.51 202.941 -117.835 202.941 -3749.03 GPRESSURE: 353 -4175.04 -91.4677 -121.66 -87.2429 -4217.13 226.778 -99.1815 211.737 -3726.01 ENERGY: 353 2665.8200 4103.7484 6048.2616 20.6912 -97658.4267 1877.8330 0.0000 0.0000 0.0000 -82942.0725 0.0000 -82942.0725 -82942.0725 0.0000 -4046.6094 -4039.3942 373612.4489 -4046.6094 -4039.3942 PRESSURE: 354 -4185.98 -83.8417 -117.179 -83.8417 -4240.94 201.227 -117.179 201.227 -3760.38 GPRESSURE: 354 -4173.51 -86.8299 -112.327 -91.0791 -4223.37 221.577 -91.015 214.658 -3717.31 ENERGY: 354 2684.1603 4104.1655 6045.4567 20.5023 -97749.2970 1905.7477 0.0000 0.0000 0.0000 -82989.2646 0.0000 -82989.2646 -82989.2646 0.0000 -4062.4318 -4038.0637 373612.4489 -4062.4318 -4038.0637 PRESSURE: 355 -4279.68 -75.9572 -121.094 -75.9572 -4373.26 197.809 -121.094 197.809 -3862.31 GPRESSURE: 355 -4176.4 -76.0069 -94.9262 -97.4865 -4234.83 210.331 -75.7976 218.899 -3704.19 ENERGY: 355 2823.2364 4151.9090 6041.9118 21.5583 -97933.0128 1975.6574 0.0000 0.0000 0.0000 -82918.7400 0.0000 -82918.7400 -82918.7400 0.0000 -4171.7490 -4038.4744 373612.4489 -4171.7490 -4038.4744 LINE MINIMIZER BRACKET: DX 0.000451698 0.000903395 DU -47.192 70.5246 DUDX -164684 -44026.3 201113 PRESSURE: 356 -4195.14 -82.4525 -117.402 -82.4525 -4257.4 200.607 -117.402 200.607 -3771.02 GPRESSURE: 356 -4173.43 -84.9267 -109.11 -92.2623 -4225.58 219.65 -88.1995 215.59 -3714.61 ENERGY: 356 2699.0743 4108.1560 6044.6161 20.5555 -97782.2534 1916.9521 0.0000 0.0000 0.0000 -82992.8995 0.0000 -82992.8995 -82992.8995 0.0000 -4074.5209 -4037.8734 373612.4489 -4074.5209 -4037.8734 LINE MINIMIZER BRACKET: DX 0.000162881 0.000740514 DU -3.63495 74.1595 DUDX -44026.3 -259.856 201113 LINE MINIMIZER REDUCING GRADIENT FROM 268369 TO 268.369 PRESSURE: 357 -4224.11 -88.1523 -121.579 -88.1523 -4289.59 213.416 -121.579 213.416 -3801.61 GPRESSURE: 357 -4169.61 -86.7852 -117.272 -94.6504 -4217.59 223.423 -96.4622 223.064 -3719.16 ENERGY: 357 2697.7663 4097.4536 6041.0794 19.8681 -97882.6243 1937.5647 0.0000 0.0000 0.0000 -83088.8923 0.0000 -83088.8923 -83088.8923 0.0000 -4105.1030 -4035.4546 373612.4489 -4105.1030 -4035.4546 PRESSURE: 358 -4279.4 -93.8568 -126.723 -93.8568 -4345.61 225.563 -126.723 225.563 -3857.05 GPRESSURE: 358 -4167.77 -88.1331 -125.267 -96.532 -4210.3 227.248 -104.617 230.393 -3725.73 ENERGY: 358 2731.5294 4098.8491 6038.2175 19.5929 -97983.9639 1962.2744 0.0000 0.0000 0.0000 -83133.5006 0.0000 -83133.5006 -83133.5006 0.0000 -4160.6857 -4034.5985 373612.4489 -4160.6857 -4034.5985 PRESSURE: 359 -4468.45 -105.645 -140.862 -105.645 -4528.09 248.225 -140.862 248.225 -4042.06 GPRESSURE: 359 -4169.14 -89.3754 -141.321 -98.853 -4196.72 234.927 -121.104 244.591 -3744.34 ENERGY: 359 2906.0730 4137.6301 6034.4854 20.3003 -98189.0656 2024.3461 0.0000 0.0000 0.0000 -83066.2308 0.0000 -83066.2308 -83066.2308 0.0000 -4346.1996 -4036.7359 373612.4489 -4346.1996 -4036.7359 LINE MINIMIZER BRACKET: DX 0.000453825 0.000907651 DU -44.6083 67.2698 DUDX -155108 -41102.8 190672 PRESSURE: 360 -4305.51 -95.8972 -128.891 -95.8972 -4371.33 229.782 -128.891 229.782 -3882.92 GPRESSURE: 360 -4167.6 -88.4782 -128.155 -97.0749 -4207.83 228.645 -107.572 232.998 -3728.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 2752.1349 4102.2615 6037.3583 19.5954 -98020.3761 1972.0955 0.0000 0.0000 0.0000 -83136.9305 0.0000 -83136.9305 -83136.9305 0.0000 -4186.5848 -4034.6847 373612.4489 -4186.5848 -4034.6847 LINE MINIMIZER BRACKET: DX 0.000161899 0.000745752 DU -3.42987 70.6997 DUDX -41102.8 -179.553 190672 LINE MINIMIZER REDUCING GRADIENT FROM 267519 TO 267.519 PRESSURE: 361 -4297.74 -101.781 -115.409 -101.781 -4369.56 235.635 -115.409 235.635 -3872.64 GPRESSURE: 361 -4166.65 -91.626 -117.254 -96.8836 -4224.1 227.755 -98.1617 229.635 -3738.63 ENERGY: 361 2729.1042 4093.6560 6034.1304 19.0000 -98097.2056 1990.5104 0.0000 0.0000 0.0000 -83230.8045 0.0000 -83230.8045 -83230.8045 0.0000 -4179.9775 -4043.1237 373612.4489 -4179.9775 -4043.1237 PRESSURE: 362 -4313.51 -107.349 -101.923 -107.349 -4391.26 240.344 -101.923 240.344 -3887.19 GPRESSURE: 362 -4166.25 -94.6605 -106.778 -96.5085 -4240.31 226.306 -89.143 225.562 -3750.69 ENERGY: 362 2738.9156 4097.1754 6031.4889 18.7426 -98174.5840 2013.0811 0.0000 0.0000 0.0000 -83275.1803 0.0000 -83275.1803 -83275.1803 0.0000 -4197.3208 -4052.4186 373612.4489 -4197.3208 -4052.4186 PRESSURE: 363 -4416.2 -117.938 -75.3608 -117.938 -4505.16 246.581 -75.3608 246.581 -3991.96 GPRESSURE: 363 -4167.49 -100.624 -87.5967 -95.4267 -4272.58 221.523 -72.6293 215.123 -3781.85 ENERGY: 363 2856.7313 4140.9287 6027.9858 19.2106 -98331.9084 2071.1478 0.0000 0.0000 0.0000 -83215.9042 0.0000 -83215.9042 -83215.9042 0.0000 -4304.4373 -4073.9734 373612.4489 -4304.4373 -4073.9734 LINE MINIMIZER BRACKET: DX 0.000442492 0.000884983 DU -44.3759 59.2761 DUDX -156151 -44798.9 179335 PRESSURE: 364 -4326.48 -109.573 -96.5809 -109.573 -4406.62 241.879 -96.5809 241.879 -3900.21 GPRESSURE: 364 -4166.28 -95.9188 -102.768 -96.3765 -4246.86 225.51 -85.708 223.672 -3756.31 ENERGY: 364 2752.0364 4102.0097 6030.5961 18.7325 -98205.8725 2023.3150 0.0000 0.0000 0.0000 -83279.1828 0.0000 -83279.1828 -83279.1828 0.0000 -4211.1029 -4056.4845 373612.4489 -4211.1029 -4056.4845 LINE MINIMIZER BRACKET: DX 0.000177343 0.000707641 DU -4.0025 63.2786 DUDX -44798.9 -97.0509 179335 LINE MINIMIZER REDUCING GRADIENT FROM 241351 TO 241.351 PRESSURE: 365 -4260.76 -118.738 -95.3806 -118.738 -4325.79 244.03 -95.3806 244.03 -3837.41 GPRESSURE: 365 -4163.61 -110.069 -97.6273 -108.592 -4233.74 225.854 -80.5055 227.428 -3756.24 ENERGY: 365 2714.3028 4087.7752 6027.0190 18.2212 -98251.1402 2037.2632 0.0000 0.0000 0.0000 -83366.5589 0.0000 -83366.5589 -83366.5589 0.0000 -4141.3172 -4051.1959 373612.4489 -4141.3172 -4051.1959 PRESSURE: 366 -4216.8 -127.915 -95.4664 -127.915 -4266.55 246.394 -95.4664 246.394 -3796.58 GPRESSURE: 366 -4161.9 -124.413 -93.317 -120.891 -4221.23 226.108 -76.1331 230.999 -3756.89 ENERGY: 366 2704.9841 4085.1772 6023.9778 18.2276 -98297.0771 2055.1794 0.0000 0.0000 0.0000 -83409.5309 0.0000 -83409.5309 -83409.5309 0.0000 -4093.3078 -4046.6726 373612.4489 -4093.3078 -4046.6726 PRESSURE: 367 -4193.44 -145.565 -100.501 -145.565 -4212.53 251.233 -100.501 251.233 -3780.44 GPRESSURE: 367 -4160.49 -153.103 -87.9785 -145.112 -4197.43 225.53 -70.7103 236.882 -3760.09 ENERGY: 367 2771.3890 4114.7661 6019.4953 19.8448 -98390.7120 2103.2150 0.0000 0.0000 0.0000 -83362.0018 0.0000 -83362.0018 -83362.0018 0.0000 -4062.1388 -4039.3386 373612.4489 -4062.1388 -4039.3386 LINE MINIMIZER BRACKET: DX 0.000454126 0.000908252 DU -42.972 47.529 DUDX -143399 -45633.6 150437 PRESSURE: 368 -4203.71 -132.119 -96.1299 -132.119 -4246.32 247.499 -96.1299 247.499 -3785.12 GPRESSURE: 368 -4161.39 -131.097 -91.7553 -126.576 -4215.58 226.104 -74.5485 232.517 -3757.5 ENERGY: 368 2710.3188 4087.9323 6022.7431 18.4110 -98318.7230 2064.8980 0.0000 0.0000 0.0000 -83414.4198 0.0000 -83414.4198 -83414.4198 0.0000 -4078.3842 -4044.8239 373612.4489 -4078.3842 -4044.8239 LINE MINIMIZER BRACKET: DX 0.000211541 0.00069671 DU -4.88897 52.418 DUDX -45633.6 -80.2842 150437 LINE MINIMIZER REDUCING GRADIENT FROM 241414 TO 241.414 PRESSURE: 369 -4200.9 -125.007 -97.843 -125.007 -4259.87 240.107 -97.843 240.107 -3794.63 GPRESSURE: 369 -4179.22 -137.682 -92.4221 -130.216 -4238.46 213.408 -82.3056 222.22 -3781.28 ENERGY: 369 2692.5729 4079.4155 6019.1491 18.6789 -98387.7967 2078.3740 0.0000 0.0000 0.0000 -83499.6064 0.0000 -83499.6064 -83499.6064 0.0000 -4085.1353 -4066.3194 373612.4489 -4085.1353 -4066.3194 PRESSURE: 370 -4218.81 -118.987 -101.113 -118.987 -4294.84 232.791 -101.113 232.791 -3826.02 GPRESSURE: 370 -4196.99 -144.86 -93.5155 -134.35 -4261.72 200.635 -90.6647 211.927 -3805.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 2700.2191 4084.1127 6016.0614 19.4027 -98457.5137 2095.7581 0.0000 0.0000 0.0000 -83541.9597 0.0000 -83541.9597 -83541.9597 0.0000 -4113.2253 -4088.2107 373612.4489 -4113.2253 -4088.2107 PRESSURE: 371 -4317.36 -109.259 -112.144 -109.259 -4429.08 219.301 -112.144 219.301 -3954.33 GPRESSURE: 371 -4232.82 -160.095 -96.6876 -143.096 -4309.16 175.52 -108.773 192.122 -3857.8 ENERGY: 371 2792.9184 4132.3651 6011.4108 22.2626 -98599.1821 2142.5394 0.0000 0.0000 0.0000 -83497.6858 0.0000 -83497.6858 -83497.6858 0.0000 -4233.5885 -4133.2594 373612.4489 -4233.5885 -4133.2594 LINE MINIMIZER BRACKET: DX 0.000441275 0.00088255 DU -42.3533 44.2739 DUDX -144611 -47565.6 148325 PRESSURE: 372 -4235.09 -116.322 -103.235 -116.322 -4319.62 229.42 -103.235 229.42 -3849.13 GPRESSURE: 372 -4205.67 -148.443 -94.1666 -136.405 -4273.17 194.53 -94.8937 207.064 -3818.16 ENERGY: 372 2713.2082 4091.1221 6014.7416 19.9229 -98491.6820 2105.6518 0.0000 0.0000 0.0000 -83547.0354 0.0000 -83547.0354 -83547.0354 0.0000 -4134.6125 -4098.9965 373612.4489 -4134.6125 -4098.9965 LINE MINIMIZER BRACKET: DX 0.000214767 0.000667783 DU -5.07564 49.3496 DUDX -47565.6 -167.275 148325 LINE MINIMIZER REDUCING GRADIENT FROM 242474 TO 242.474 PRESSURE: 373 -4293.21 -122.905 -89.2394 -122.905 -4373.37 224.792 -89.2394 224.792 -3897.45 GPRESSURE: 373 -4218.01 -147.768 -84.6533 -132.227 -4271.58 197.436 -91.0524 208.257 -3827.9 ENERGY: 373 2717.4449 4087.1365 6011.6368 20.1837 -98584.1885 2117.2063 0.0000 0.0000 0.0000 -83630.5805 0.0000 -83630.5805 -83630.5805 0.0000 -4188.0102 -4105.8301 373612.4489 -4188.0102 -4105.8301 PRESSURE: 374 -4371.77 -130.012 -77.2232 -130.012 -4448.89 219.1 -77.2232 219.1 -3966.58 GPRESSURE: 374 -4229.23 -147.588 -76.0227 -128.48 -4270.51 199.597 -88.0348 208.718 -3837.95 ENERGY: 374 2747.8242 4094.5895 6009.0689 20.8254 -98677.6787 2132.9149 0.0000 0.0000 0.0000 -83672.4558 0.0000 -83672.4558 -83672.4558 0.0000 -4262.4118 -4112.5676 373612.4489 -4262.4118 -4112.5676 PRESSURE: 375 -4589.83 -146.098 -59.0276 -146.098 -4664.33 204.152 -59.0276 204.152 -4166.97 GPRESSURE: 375 -4248.01 -148.954 -61.156 -122.507 -4269 201.142 -84.2558 206.985 -3858.54 ENERGY: 375 2886.8840 4144.7385 6005.5412 23.2359 -98867.3021 2177.0160 0.0000 0.0000 0.0000 -83629.8865 0.0000 -83629.8865 -83629.8865 0.0000 -4473.7085 -4125.1828 373612.4489 -4473.7085 -4125.1828 LINE MINIMIZER BRACKET: DX 0.00043054 0.00086108 DU -41.8754 42.5693 DUDX -145672 -48465.8 148059 PRESSURE: 376 -4418.26 -133.778 -71.9866 -133.778 -4494.06 215.813 -71.9866 215.813 -4008.51 GPRESSURE: 376 -4234.43 -147.738 -72.0457 -126.833 -4269.92 200.301 -86.8177 208.603 -3843.03 ENERGY: 376 2772.5171 4102.5862 6007.9953 21.2827 -98724.2671 2142.2426 0.0000 0.0000 0.0000 -83677.6431 0.0000 -83677.6431 -83677.6431 0.0000 -4306.9428 -4115.7920 373612.4489 -4306.9428 -4115.7920 LINE MINIMIZER BRACKET: DX 0.000213134 0.000647946 DU -5.18727 47.7566 DUDX -48465.8 -126.557 148059 LINE MINIMIZER REDUCING GRADIENT FROM 229976 TO 229.976 PRESSURE: 377 -4410.88 -135.705 -61.7337 -135.705 -4469.25 212.033 -61.7337 212.033 -3989.35 GPRESSURE: 377 -4235.71 -147.045 -71.6335 -125.207 -4266.8 200.198 -83.9469 205.646 -3838.11 ENERGY: 377 2754.5626 4095.9985 6005.3815 21.1899 -98789.6037 2154.4339 0.0000 0.0000 0.0000 -83758.0373 0.0000 -83758.0373 -83758.0373 0.0000 -4289.8270 -4113.5390 373612.4489 -4289.8270 -4113.5390 PRESSURE: 378 -4422.92 -137.475 -52.2576 -137.475 -4464.66 207.85 -52.2576 207.85 -3989.55 GPRESSURE: 378 -4237.52 -146.656 -71.6942 -123.921 -4263.51 199.965 -81.5592 202.537 -3833 ENERGY: 378 2760.7542 4099.7010 6003.1753 21.3342 -98855.7473 2170.3028 0.0000 0.0000 0.0000 -83800.4798 0.0000 -83800.4798 -83800.4798 0.0000 -4292.3785 -4111.3426 373612.4489 -4292.3785 -4111.3426 PRESSURE: 379 -4504.28 -141.257 -35.5198 -141.257 -4515.66 198.961 -35.5198 198.961 -4049.08 GPRESSURE: 379 -4241.79 -147.385 -72.9482 -122.93 -4256.07 199.641 -78.0229 196.392 -3823.11 ENERGY: 379 2845.4675 4137.4484 6000.0112 22.3393 -98990.5163 2213.3052 0.0000 0.0000 0.0000 -83771.9447 0.0000 -83771.9447 -83771.9447 0.0000 -4356.3410 -4106.9915 373612.4489 -4356.3410 -4106.9915 LINE MINIMIZER BRACKET: DX 0.00043216 0.00086432 DU -42.4426 28.5351 DUDX -141989 -54416.1 120494 PRESSURE: 380 -4440.06 -138.659 -46.6738 -138.659 -4472.07 205.152 -46.6738 205.152 -3999.62 GPRESSURE: 380 -4238.77 -146.718 -71.8674 -123.439 -4261.44 199.842 -80.2376 200.616 -3829.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 2776.7740 4107.1422 6002.0104 21.5440 -98897.3623 2182.0588 0.0000 0.0000 0.0000 -83807.8329 0.0000 -83807.8329 -83807.8329 0.0000 -4303.9173 -4110.0302 373612.4489 -4303.9173 -4110.0302 LINE MINIMIZER BRACKET: DX 0.000268972 0.000595347 DU -7.35307 35.8882 DUDX -54416.1 -8.57072 120494 LINE MINIMIZER REDUCING GRADIENT FROM 223137 TO 223.137 PRESSURE: 381 -4359.47 -137.814 -46.2238 -137.814 -4386.99 197.545 -46.2238 197.545 -3916.4 GPRESSURE: 381 -4240.98 -144.746 -69.3881 -121.412 -4261.09 197.138 -76.4356 194.659 -3823.02 ENERGY: 381 2744.7818 4090.7263 5999.2107 20.3055 -98933.1789 2193.4269 0.0000 0.0000 0.0000 -83884.7277 0.0000 -83884.7277 -83884.7277 0.0000 -4220.9520 -4108.3648 373612.4489 -4220.9520 -4108.3648 PRESSURE: 382 -4297.62 -137.051 -46.279 -137.051 -4320.97 190.074 -46.279 190.074 -3853.25 GPRESSURE: 382 -4243.6 -142.842 -67.1951 -119.52 -4260.51 194.378 -72.9795 188.587 -3817.51 ENERGY: 382 2737.6182 4082.8801 5996.8490 19.5605 -98970.1750 2208.4625 0.0000 0.0000 0.0000 -83924.8048 0.0000 -83924.8048 -83924.8048 0.0000 -4157.2783 -4107.2058 373612.4489 -4157.2783 -4107.2058 PRESSURE: 383 -4228.61 -135.57 -48.0489 -135.57 -4244.19 175.62 -48.0489 175.62 -3787.37 GPRESSURE: 383 -4248.54 -139.023 -63.9303 -115.889 -4256.93 188.818 -67.3541 176.241 -3810.51 ENERGY: 383 2797.8619 4092.9445 5993.4661 19.5259 -99046.8532 2249.7966 0.0000 0.0000 0.0000 -83893.2582 0.0000 -83893.2582 -83893.2582 0.0000 -4086.7225 -4105.3246 373612.4489 -4086.7225 -4105.3246 LINE MINIMIZER BRACKET: DX 0.000427963 0.000855926 DU -40.0771 31.5466 DUDX -136553 -49942.3 124416 PRESSURE: 384 -4270.39 -136.576 -46.5862 -136.576 -4291.23 185.842 -46.5862 185.842 -3826.13 GPRESSURE: 384 -4245.16 -141.695 -66.1242 -118.41 -4259.71 192.769 -71.1956 185.055 -3815.04 ENERGY: 384 2744.7451 4082.2539 5995.6914 19.3531 -98991.8842 2218.7982 0.0000 0.0000 0.0000 -83931.0425 0.0000 -83931.0425 -83931.0425 0.0000 -4129.2516 -4106.6368 373612.4489 -4129.2516 -4106.6368 LINE MINIMIZER BRACKET: DX 0.000246241 0.000609685 DU -6.2377 37.7843 DUDX -49942.3 7.43323 124416 LINE MINIMIZER REDUCING GRADIENT FROM 219480 TO 219.48 PRESSURE: 385 -4227.92 -133.756 -55.23 -133.756 -4243.54 180.402 -55.23 180.402 -3784.12 GPRESSURE: 385 -4238.35 -138.43 -68.7871 -116.365 -4244.46 187.555 -74.5317 182.085 -3799.12 ENERGY: 385 2724.7754 4069.8391 5992.6762 18.7559 -99042.1777 2231.4143 0.0000 0.0000 0.0000 -84004.7167 0.0000 -84004.7167 -84004.7167 0.0000 -4085.1956 -4093.9763 373612.4489 -4085.1956 -4093.9763 PRESSURE: 386 -4204.28 -131.203 -63.6843 -131.203 -4214.15 174.795 -63.6843 174.795 -3761.73 GPRESSURE: 386 -4231.99 -134.725 -70.6972 -113.931 -4228.92 182.488 -77.1784 179.144 -3784.58 ENERGY: 386 2730.4967 4065.9876 5990.1007 18.6333 -99093.4521 2247.7655 0.0000 0.0000 0.0000 -84040.4683 0.0000 -84040.4683 -84040.4683 0.0000 -4060.0529 -4081.8282 373612.4489 -4060.0529 -4081.8282 PRESSURE: 387 -4213.03 -126.591 -80.5515 -126.591 -4209.61 162.514 -80.5515 162.514 -3775.15 GPRESSURE: 387 -4220.23 -125.681 -72.981 -107.576 -4196.32 172.403 -81.1353 172.965 -3758.78 ENERGY: 387 2819.7795 4083.8932 5986.2462 19.8676 -99198.6151 2292.0300 0.0000 0.0000 0.0000 -83996.7985 0.0000 -83996.7985 -83996.7985 0.0000 -4065.9301 -4058.4446 373612.4489 -4065.9301 -4058.4446 LINE MINIMIZER BRACKET: DX 0.000421713 0.000843427 DU -35.7516 43.6698 DUDX -129595 -39261.4 143735 PRESSURE: 388 -4199.92 -130.144 -67.3541 -130.144 -4207.02 172.337 -67.3541 172.337 -3757.94 GPRESSURE: 388 -4229.41 -132.942 -71.3807 -112.717 -4222.03 180.366 -78.2024 177.907 -3778.54 ENERGY: 388 2740.9325 4066.9647 5989.1248 18.7300 -99115.7949 2255.9900 0.0000 0.0000 0.0000 -84044.0529 0.0000 -84044.0529 -84044.0529 0.0000 -4054.9584 -4076.6590 373612.4489 -4054.9584 -4076.6590 LINE MINIMIZER BRACKET: DX 0.00018187 0.000661557 DU -3.58457 47.2543 DUDX -39261.4 -103.445 143735 LINE MINIMIZER REDUCING GRADIENT FROM 212424 TO 212.424 PRESSURE: 389 -4237.8 -129.941 -64.4388 -129.941 -4248.16 165.376 -64.4388 165.376 -3795.4 GPRESSURE: 389 -4229.19 -133.779 -68.1628 -116.337 -4229.06 173.31 -74.7152 169.804 -3770.7 ENERGY: 389 2741.8085 4060.5524 5985.9071 18.9034 -99194.8811 2270.5620 0.0000 0.0000 0.0000 -84117.1477 0.0000 -84117.1477 -84117.1477 0.0000 -4093.7879 -4076.3146 373612.4489 -4093.7879 -4076.3146 PRESSURE: 390 -4292.52 -129.962 -61.4761 -129.962 -4306.51 157.635 -61.4761 157.635 -3851.6 GPRESSURE: 390 -4228.43 -134.671 -64.7896 -119.979 -4235.56 165.796 -71.0475 161.142 -3763.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 2763.9490 4061.9491 5983.0843 19.4117 -99274.6993 2288.6736 0.0000 0.0000 0.0000 -84157.6316 0.0000 -84157.6316 -84157.6316 0.0000 -4150.2099 -4075.6972 373612.4489 -4150.2099 -4075.6972 PRESSURE: 391 -4452.93 -130.574 -55.0917 -130.574 -4475.15 139.736 -55.0917 139.736 -4020.22 GPRESSURE: 391 -4225.62 -136.503 -57.2611 -127.137 -4247.24 149.228 -62.88 142.026 -3748.6 ENERGY: 391 2872.9057 4088.2282 5978.6130 21.3936 -99437.0032 2335.8688 0.0000 0.0000 0.0000 -84139.9939 0.0000 -84139.9939 -84139.9939 0.0000 -4316.1012 -4073.8178 373612.4489 -4316.1012 -4073.8178 LINE MINIMIZER BRACKET: DX 0.000419384 0.000838767 DU -40.4839 17.6377 DUDX -135280 -57589.1 100469 PRESSURE: 392 -4343.32 -130.112 -59.159 -130.112 -4360.41 151.456 -59.159 151.456 -3904.64 GPRESSURE: 392 -4227.56 -135.354 -62.105 -122.638 -4240.23 159.976 -68.1366 154.432 -3757.67 ENERGY: 392 2793.7717 4067.9369 5981.2654 19.9906 -99333.7457 2304.2344 0.0000 0.0000 0.0000 -84166.5468 0.0000 -84166.5468 -84166.5468 0.0000 -4202.7919 -4075.1499 373612.4489 -4202.7919 -4075.1499 LINE MINIMIZER BRACKET: DX 0.000307209 0.000531558 DU -8.91519 26.5529 DUDX -57589.1 -184.216 100469 LINE MINIMIZER REDUCING GRADIENT FROM 217334 TO 217.334 PRESSURE: 393 -4349.38 -124.035 -59.6436 -124.035 -4349.44 149.731 -59.6436 149.731 -3905.12 GPRESSURE: 393 -4224.22 -128.565 -68.0932 -116.951 -4225.74 165.113 -67.072 154.344 -3749.88 ENERGY: 393 2780.4762 4061.1448 5978.2245 20.4104 -99396.4824 2319.2324 0.0000 0.0000 0.0000 -84236.9941 0.0000 -84236.9941 -84236.9941 0.0000 -4201.3134 -4066.6149 373612.4489 -4201.3134 -4066.6149 PRESSURE: 394 -4373.58 -118.989 -59.9408 -118.989 -4356.53 147.232 -59.9408 147.232 -3923.94 GPRESSURE: 394 -4221.19 -122.308 -73.8539 -111.805 -4210.65 170.156 -65.7155 154.044 -3742.19 ENERGY: 394 2789.3864 4063.9149 5975.6969 21.3745 -99459.9285 2337.8232 0.0000 0.0000 0.0000 -84271.7326 0.0000 -84271.7326 -84271.7326 0.0000 -4218.0167 -4058.0115 373612.4489 -4218.0167 -4058.0115 PRESSURE: 395 -4476.67 -111.287 -60.3795 -111.287 -4424.9 139.39 -60.3795 139.39 -4017.16 GPRESSURE: 395 -4216.22 -110.727 -85.0903 -102.408 -4178.47 179.303 -62.5387 152.057 -3727.81 ENERGY: 395 2874.1293 4098.2605 5972.2258 24.8159 -99589.4173 2386.0876 0.0000 0.0000 0.0000 -84233.8981 0.0000 -84233.8981 -84233.8981 0.0000 -4306.2432 -4040.8306 373612.4489 -4306.2432 -4040.8306 LINE MINIMIZER BRACKET: DX 0.000405904 0.000811808 DU -34.7385 37.8345 DUDX -129681 -41808.8 135587 PRESSURE: 396 -4391.32 -116.909 -60.0757 -116.909 -4366.2 145.635 -60.0757 145.635 -3939.33 GPRESSURE: 396 -4219.85 -119.481 -76.5487 -109.508 -4203.31 172.357 -65.0376 153.663 -3738.71 ENERGY: 396 2801.3447 4068.5645 5974.6838 22.0110 -99490.2284 2347.8854 0.0000 0.0000 0.0000 -84275.7391 0.0000 -84275.7391 -84275.7391 0.0000 -4232.2848 -4053.9563 373612.4489 -4232.2848 -4053.9563 LINE MINIMIZER BRACKET: DX 0.000191942 0.000619866 DU -4.00649 41.841 DUDX -41808.8 -109.858 135587 LINE MINIMIZER REDUCING GRADIENT FROM 194484 TO 194.484 PRESSURE: 397 -4331.51 -118.154 -61.8712 -118.154 -4306.23 139.229 -61.8712 139.229 -3876.58 GPRESSURE: 397 -4225.17 -126.213 -76.071 -114.577 -4207.24 166.217 -60.1366 144.117 -3744.51 ENERGY: 397 2771.2088 4054.9026 5971.6656 22.3326 -99523.1813 2361.1018 0.0000 0.0000 0.0000 -84341.9698 0.0000 -84341.9698 -84341.9698 0.0000 -4171.4376 -4058.9748 373612.4489 -4171.4376 -4058.9748 PRESSURE: 398 -4287.61 -120.161 -63.9629 -120.161 -4262.24 132.182 -63.9629 132.182 -3831.35 GPRESSURE: 398 -4230.46 -133.119 -75.9593 -119.788 -4210.62 159.894 -55.6706 134.354 -3751.21 ENERGY: 398 2761.1491 4049.1756 5969.0571 23.0285 -99556.7114 2377.2864 0.0000 0.0000 0.0000 -84377.0149 0.0000 -84377.0149 -84377.0149 0.0000 -4127.0672 -4064.0961 373612.4489 -4127.0672 -4064.0961 PRESSURE: 399 -4248.39 -126.26 -68.8505 -126.26 -4222.21 116.448 -68.8505 116.448 -3793.22 GPRESSURE: 399 -4241.67 -147.396 -76.7421 -130.574 -4215.6 146.837 -47.9282 114.303 -3767.24 ENERGY: 399 2801.3007 4061.3301 5965.0846 25.5419 -99625.8556 2418.8171 0.0000 0.0000 0.0000 -84353.7812 0.0000 -84353.7812 -84353.7812 0.0000 -4087.9422 -4074.8355 373612.4489 -4087.9422 -4074.8355 LINE MINIMIZER BRACKET: DX 0.000420248 0.000840496 DU -35.0451 23.2337 DUDX -120435 -46466.5 102092 PRESSURE: 400 -4268.39 -121.81 -65.4014 -121.81 -4242.78 127.39 -65.4014 127.39 -3811.88 GPRESSURE: 400 -4233.94 -137.556 -76.0592 -123.144 -4212.41 155.773 -53.0792 128.058 -3755.84 TIMING: 400 CPU: 70.6191, 0.161605/step Wall: 70.6191, 0.161605/step, 0.161605 hours remaining, 2580.312500 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 2765.0744 4049.6096 5967.6329 23.6554 -99578.0782 2388.9749 0.0000 0.0000 0.0000 -84383.1310 0.0000 -84383.1310 -84383.1310 0.0000 -4107.6835 -4067.3948 373612.4489 -4107.6835 -4067.3948 LINE MINIMIZER BRACKET: DX 0.000263495 0.000577001 DU -6.11617 29.3499 DUDX -46466.5 -33.0178 102092 LINE MINIMIZER REDUCING GRADIENT FROM 202925 TO 202.925 PRESSURE: 401 -4234.32 -121.792 -73.2304 -121.792 -4222.54 131.849 -73.2304 131.849 -3773.4 GPRESSURE: 401 -4223.86 -138.792 -73.8193 -120.911 -4215 158.75 -52.3372 131.266 -3746.19 ENERGY: 401 2744.7108 4041.9661 5964.5768 23.0957 -99625.0959 2400.4723 0.0000 0.0000 0.0000 -84450.2743 0.0000 -84450.2743 -84450.2743 0.0000 -4076.7542 -4061.6833 373612.4489 -4076.7542 -4061.6833 PRESSURE: 402 -4217.1 -122.453 -82.0896 -122.453 -4218.73 135.945 -82.0896 135.945 -3753.02 GPRESSURE: 402 -4213.77 -140.162 -72.2269 -118.825 -4217.21 161.561 -52.3067 134.329 -3737.25 ENERGY: 402 2742.8443 4041.4008 5961.9395 22.8799 -99672.9467 2415.0081 0.0000 0.0000 0.0000 -84488.8741 0.0000 -84488.8741 -84488.8741 0.0000 -4062.9480 -4056.0774 373612.4489 -4062.9480 -4056.0774 PRESSURE: 403 -4233.02 -125.415 -102.924 -125.415 -4259.24 143.417 -102.924 143.417 -3765.18 GPRESSURE: 403 -4193.25 -143.136 -71.1125 -114.898 -4219.17 166.905 -54.4739 140.259 -3720.25 ENERGY: 403 2794.9936 4061.7795 5957.9115 23.5194 -99770.4118 2453.3990 0.0000 0.0000 0.0000 -84478.8088 0.0000 -84478.8088 -84478.8088 0.0000 -4085.8148 -4044.2231 373612.4489 -4085.8148 -4044.2231 LINE MINIMIZER BRACKET: DX 0.000401587 0.000803174 DU -38.5997 10.0652 DUDX -131607 -59906.8 85612.8 PRESSURE: 404 -4215.6 -123.375 -90.2588 -123.375 -4227.68 139.155 -90.2588 139.155 -3749.57 GPRESSURE: 404 -4205.42 -141.3 -71.4831 -117.109 -4218.43 163.832 -52.9002 136.83 -3730.15 ENERGY: 404 2755.3265 4046.3290 5960.0737 22.9681 -99712.9924 2429.3584 0.0000 0.0000 0.0000 -84498.9367 0.0000 -84498.9367 -84498.9367 0.0000 -4064.2821 -4051.3319 373612.4489 -4064.2821 -4051.3319 LINE MINIMIZER BRACKET: DX 0.000332113 0.000471061 DU -10.0626 20.1279 DUDX -59906.8 -148.035 85612.8 LINE MINIMIZER REDUCING GRADIENT FROM 191909 TO 191.909 PRESSURE: 405 -4253.75 -120.116 -85.9378 -120.116 -4268.12 134.873 -85.9378 134.873 -3783.34 GPRESSURE: 405 -4203.33 -140.201 -69.54 -115.084 -4227.23 155.549 -49.6615 133.472 -3728.71 ENERGY: 405 2756.6698 4047.2514 5956.7474 21.7980 -99787.2566 2441.7187 0.0000 0.0000 0.0000 -84563.0713 0.0000 -84563.0713 -84563.0713 0.0000 -4101.7347 -4053.0877 373612.4489 -4101.7347 -4053.0877 PRESSURE: 406 -4307.89 -116.744 -81.1655 -116.744 -4324.49 131.249 -81.1655 131.249 -3833.74 GPRESSURE: 406 -4201.14 -138.684 -67.2622 -112.6 -4235.96 148.003 -46.06 130.857 -3727.91 ENERGY: 406 2775.7123 4055.0676 5953.7896 20.9442 -99862.1913 2456.9228 0.0000 0.0000 0.0000 -84599.7547 0.0000 -84599.7547 -84599.7547 0.0000 -4155.3724 -4055.0029 373612.4489 -4155.3724 -4055.0029 PRESSURE: 407 -4464.63 -109.352 -70.3175 -109.352 -4485.65 125.467 -70.3175 125.467 -3983.68 GPRESSURE: 407 -4196.74 -134.176 -61.7984 -106.039 -4253.72 134.288 -37.8276 127.09 -3727.65 ENERGY: 407 2867.4234 4091.3201 5948.9570 20.1603 -100014.2816 2496.0609 0.0000 0.0000 0.0000 -84590.3599 0.0000 -84590.3599 -84590.3599 0.0000 -4311.3205 -4059.3713 373612.4489 -4311.3205 -4059.3713 LINE MINIMIZER BRACKET: DX 0.00040556 0.00081112 DU -36.6834 9.39486 DUDX -124498 -56849.7 80012.7 PRESSURE: 408 -4365.21 -113.782 -76.8206 -113.782 -4383.57 128.53 -76.8206 128.53 -3888.09 GPRESSURE: 408 -4199.39 -137.049 -65.09 -110.129 -4243.28 142.017 -42.7555 128.995 -3727.59 ENERGY: 408 2805.0703 4066.7920 5951.6095 20.4707 -99925.0182 2471.7490 0.0000 0.0000 0.0000 -84609.3267 0.0000 -84609.3267 -84609.3267 0.0000 -4212.2897 -4056.7581 373612.4489 -4212.2897 -4056.7581 LINE MINIMIZER BRACKET: DX 0.000336916 0.000474203 DU -9.57203 18.9669 DUDX -56849.7 -314.177 80012.7 PRESSURE: 409 -4374.13 -113.38 -76.1892 -113.38 -4392.79 128.161 -76.1892 128.161 -3896.66 GPRESSURE: 409 -4199.11 -136.818 -64.7736 -109.777 -4244.32 141.185 -42.2729 128.749 -3727.59 ENERGY: 409 2810.1947 4068.8227 5951.3225 20.4210 -99933.8964 2473.9977 0.0000 0.0000 0.0000 -84609.1378 0.0000 -84609.1378 -84609.1378 0.0000 -4221.1935 -4057.0074 373612.4489 -4221.1935 -4057.0074 LINE MINIMIZER BRACKET: DX 0.000336916 4.74203e-05 DU -9.57203 0.188987 DUDX -56849.7 -314.177 7674.81 PRESSURE: 410 -4366.08 -113.73 -76.7489 -113.73 -4384.48 128.498 -76.7489 128.498 -3888.91 GPRESSURE: 410 -4199.36 -137.015 -65.0497 -110.083 -4243.38 141.939 -42.6993 128.976 -3727.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 2805.5717 4066.9908 5951.5806 20.4656 -99925.8927 2471.9720 0.0000 0.0000 0.0000 -84609.3120 0.0000 -84609.3120 -84609.3120 0.0000 -4213.1568 -4056.7700 373612.4489 -4213.1568 -4056.7700 LINE MINIMIZER BRACKET: DX 0.000336916 4.74203e-06 DU -9.57203 0.0147293 DUDX -56849.7 -314.177 484.455 PRESSURE: 411 -4365.3 -113.779 -76.8163 -113.779 -4383.66 128.526 -76.8163 128.526 -3888.17 GPRESSURE: 411 -4199.39 -137.048 -65.0887 -110.127 -4243.29 142.008 -42.7529 128.992 -3727.6 ENERGY: 411 2805.1203 4066.8118 5951.6066 20.4702 -99925.1074 2471.7713 0.0000 0.0000 0.0000 -84609.3273 0.0000 -84609.3273 -84609.3273 0.0000 -4212.3783 -4056.7613 373612.4489 -4212.3783 -4056.7613 LINE MINIMIZER BRACKET: DX 4.74203e-07 4.26783e-06 DU -0.00051255 0.0152418 DUDX -314.177 -234.318 484.455 PRESSURE: 412 -4365.38 -113.775 -76.8092 -113.775 -4383.75 128.524 -76.8092 128.524 -3888.25 GPRESSURE: 412 -4199.39 -137.046 -65.0843 -110.124 -4243.31 142.003 -42.7472 128.992 -3727.6 ENERGY: 412 2805.1654 4066.8297 5951.6040 20.4697 -99925.1887 2471.7913 0.0000 0.0000 0.0000 -84609.3286 0.0000 -84609.3286 -84609.3286 0.0000 -4212.4588 -4056.7649 373612.4489 -4212.4588 -4056.7649 LINE MINIMIZER BRACKET: DX 4.26783e-07 3.84105e-06 DU -0.00135006 0.0165919 DUDX -234.318 -162.438 484.455 LINE MINIMIZER REDUCING GRADIENT FROM 192456 TO 192.456 PRESSURE: 413 -4369.97 -114.661 -67.8016 -114.661 -4392.96 130.675 -67.8016 130.675 -3882.22 GPRESSURE: 413 -4202.72 -137.969 -59.3647 -110.17 -4254.78 139.917 -36.9309 132.114 -3728.33 ENERGY: 413 2796.9503 4065.6906 5948.3888 19.5545 -99985.8192 2484.8889 0.0000 0.0000 0.0000 -84670.3461 0.0000 -84670.3461 -84670.3461 0.0000 -4215.0488 -4061.9435 373612.4489 -4215.0488 -4061.9435 PRESSURE: 414 -4390.81 -116.248 -59.022 -116.248 -4418.85 132.743 -59.022 132.743 -3892.75 GPRESSURE: 414 -4206.26 -138.694 -53.7903 -110.064 -4266.41 137.92 -31.2418 135.287 -3730.2 ENERGY: 414 2809.3895 4071.0061 5945.5719 19.0642 -100047.1937 2500.9986 0.0000 0.0000 0.0000 -84701.1634 0.0000 -84701.1634 -84701.1634 0.0000 -4234.1366 -4067.6253 373612.4489 -4234.1366 -4067.6253 PRESSURE: 415 -4480.25 -120.843 -41.8056 -120.843 -4520.68 137.169 -41.8056 137.169 -3962.25 GPRESSURE: 415 -4212.93 -138.997 -42.7139 -108.856 -4289.98 134.469 -19.8934 142.044 -3736.33 ENERGY: 415 2895.7416 4101.0850 5941.1529 19.3949 -100171.6473 2542.5017 0.0000 0.0000 0.0000 -84671.7711 0.0000 -84671.7711 -84671.7711 0.0000 -4321.0583 -4079.7479 373612.4489 -4321.0583 -4079.7479 LINE MINIMIZER BRACKET: DX 0.00039648 0.000792959 DU -30.8173 29.3923 DUDX -115890 -39529.4 113442 PRESSURE: 416 -4407.8 -117.258 -54.4572 -117.258 -4438.6 133.765 -54.4572 133.765 -3904.53 GPRESSURE: 416 -4208.05 -138.915 -50.8474 -109.885 -4272.33 136.888 -28.2327 136.909 -3731.5 ENERGY: 416 2823.8403 4076.2810 5944.2757 18.9802 -100079.0473 2510.5094 0.0000 0.0000 0.0000 -84705.1607 0.0000 -84705.1607 -84705.1607 0.0000 -4250.3103 -4070.6273 373612.4489 -4250.3103 -4070.6273 LINE MINIMIZER BRACKET: DX 0.000204614 0.000588345 DU -3.99727 33.3896 DUDX -39529.4 -134.107 113442 LINE MINIMIZER REDUCING GRADIENT FROM 186043 TO 186.043 PRESSURE: 417 -4336.75 -110.54 -52.4811 -110.54 -4378.33 136.23 -52.4811 136.23 -3823.05 GPRESSURE: 417 -4202.07 -128.972 -48.7144 -100.201 -4271.64 135.68 -26.4707 141.437 -3716.84 ENERGY: 417 2795.7023 4066.1210 5941.5982 18.8965 -100108.6995 2521.2124 0.0000 0.0000 0.0000 -84765.1691 0.0000 -84765.1691 -84765.1691 0.0000 -4179.3753 -4063.5176 373612.4489 -4179.3753 -4063.5176 PRESSURE: 418 -4281.34 -104.006 -50.3555 -104.006 -4333.74 138.442 -50.3555 138.442 -3757.29 GPRESSURE: 418 -4196.12 -119.073 -46.4851 -90.5289 -4270.84 134.052 -24.6405 145.56 -3702.94 ENERGY: 418 2784.6633 4062.8065 5939.3349 19.1257 -100138.9686 2534.7613 0.0000 0.0000 0.0000 -84798.2769 0.0000 -84798.2769 -84798.2769 0.0000 -4124.1236 -4056.6328 373612.4489 -4124.1236 -4056.6328 PRESSURE: 419 -4217.3 -90.9507 -45.3104 -90.9507 -4291.39 142.874 -45.3104 142.874 -3672.64 GPRESSURE: 419 -4183.87 -99.0951 -41.3464 -70.9427 -4268.53 130.061 -20.3864 153.126 -3677.34 ENERGY: 419 2813.7930 4076.6918 5936.0661 20.4821 -100201.3060 2570.6478 0.0000 0.0000 0.0000 -84783.6252 0.0000 -84783.6252 -84783.6252 0.0000 -4060.4412 -4043.2467 373612.4489 -4060.4412 -4043.2467 LINE MINIMIZER BRACKET: DX 0.000395658 0.000791316 DU -33.1077 14.6517 DUDX -117792 -49607.2 87387.7 PRESSURE: 420 -4250.84 -99.2991 -48.6633 -99.2991 -4310.96 140.022 -48.6633 140.022 -3719.27 GPRESSURE: 420 -4191.76 -111.856 -44.7357 -83.472 -4269.98 132.692 -23.2053 148.395 -3693.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 2787.3566 4064.6987 5937.9499 19.4837 -100161.3579 2546.4525 0.0000 0.0000 0.0000 -84805.4165 0.0000 -84805.4165 -84805.4165 0.0000 -4093.6909 -4051.6809 373612.4489 -4093.6909 -4051.6809 LINE MINIMIZER BRACKET: DX 0.000288119 0.000503197 DU -7.13966 21.7913 DUDX -49607.2 121.597 87387.7 LINE MINIMIZER REDUCING GRADIENT FROM 180738 TO 180.738 PRESSURE: 421 -4208.14 -102.684 -36.9624 -102.684 -4280.09 137.774 -36.9624 137.774 -3686.49 GPRESSURE: 421 -4186.95 -116.776 -36.0306 -90.7025 -4277.58 126.508 -16.0298 147.259 -3691.45 ENERGY: 421 2767.0976 4059.4676 5935.3435 19.6442 -100201.3131 2556.5502 0.0000 0.0000 0.0000 -84863.2100 0.0000 -84863.2100 -84863.2100 0.0000 -4058.2428 -4051.9939 373612.4489 -4058.2428 -4051.9939 PRESSURE: 422 -4179.87 -106.095 -25.2076 -106.095 -4263.88 135.797 -25.2076 135.797 -3669.05 GPRESSURE: 422 -4181.49 -121.738 -27.0036 -97.9572 -4284.77 120.348 -8.59693 146.173 -3690.09 ENERGY: 422 2764.2436 4060.9743 5933.0956 20.0950 -100241.5805 2569.4322 0.0000 0.0000 0.0000 -84893.7399 0.0000 -84893.7399 -84893.7399 0.0000 -4037.5999 -4052.1178 373612.4489 -4037.5999 -4052.1178 PRESSURE: 423 -4167.96 -112.423 -1.99552 -112.423 -4276.47 133.007 -1.99552 133.007 -3680.34 GPRESSURE: 423 -4169.71 -131.372 -8.45238 -112.104 -4298.82 108.275 6.63334 144.287 -3689.22 ENERGY: 423 2811.1997 4084.1126 5929.7260 21.9019 -100324.0334 2603.7981 0.0000 0.0000 0.0000 -84873.2950 0.0000 -84873.2950 -84873.2950 0.0000 -4041.5914 -4052.5864 373612.4489 -4041.5914 -4052.5864 LINE MINIMIZER BRACKET: DX 0.000393212 0.000786423 DU -30.5299 20.4449 DUDX -112214 -43366.3 95989.9 PRESSURE: 424 -4169.79 -108.121 -17.8255 -108.121 -4261.46 134.775 -17.8255 134.775 -3665.97 GPRESSURE: 424 -4177.98 -124.756 -21.1932 -102.401 -4289.31 116.566 -3.80074 145.57 -3689.56 ENERGY: 424 2771.3433 4065.3304 5931.8760 20.5280 -100267.1135 2578.9267 0.0000 0.0000 0.0000 -84899.1091 0.0000 -84899.1091 -84899.1091 0.0000 -4032.4052 -4052.2826 373612.4489 -4032.4052 -4052.2826 LINE MINIMIZER BRACKET: DX 0.000245837 0.000540586 DU -5.36921 25.8141 DUDX -43366.3 -85.3975 95989.9 LINE MINIMIZER REDUCING GRADIENT FROM 175095 TO 175.095 PRESSURE: 425 -4185.7 -102.186 -22.1234 -102.186 -4297.45 140.504 -22.1234 140.504 -3695.73 GPRESSURE: 425 -4169.96 -117.825 -26.0282 -97.8647 -4304.19 122.215 -13.7616 154.341 -3691.36 ENERGY: 425 2772.2292 4063.2232 5929.1775 20.0682 -100328.2959 2587.8888 0.0000 0.0000 0.0000 -84955.7089 0.0000 -84955.7089 -84955.7089 0.0000 -4059.6246 -4055.1703 373612.4489 -4059.6246 -4055.1703 PRESSURE: 426 -4215.14 -96.6979 -26.3403 -96.6979 -4348.52 146.792 -26.3403 146.792 -3740.11 GPRESSURE: 426 -4160.97 -110.966 -30.5916 -93.3698 -4319.08 128.416 -23.4411 163.68 -3693.86 ENERGY: 426 2788.5800 4067.2252 5926.8005 19.8933 -100390.0673 2599.5109 0.0000 0.0000 0.0000 -84988.0575 0.0000 -84988.0575 -84988.0575 0.0000 -4101.2568 -4057.9680 373612.4489 -4101.2568 -4057.9680 PRESSURE: 427 -4315.49 -87.0525 -35.2629 -87.0525 -4495.91 161.6 -35.2629 161.6 -3871.01 GPRESSURE: 427 -4140.74 -97.4556 -39.5646 -84.5841 -4348.76 142.899 -42.5732 184.484 -3699.22 ENERGY: 427 2868.3504 4093.6376 5923.0413 20.3782 -100515.2204 2630.9731 0.0000 0.0000 0.0000 -84978.8398 0.0000 -84978.8398 -84978.8398 0.0000 -4227.4710 -4062.9061 373612.4489 -4227.4710 -4062.9061 LINE MINIMIZER BRACKET: DX 0.000391935 0.000783869 DU -32.3485 9.21765 DUDX -113547 -51448.6 74930.2 PRESSURE: 428 -4249.22 -92.537 -29.9127 -92.537 -4401.22 152.578 -29.9127 152.578 -3786.49 GPRESSURE: 428 -4153.03 -105.411 -34.292 -89.7463 -4331.18 134.102 -31.287 171.933 -3695.85 ENERGY: 428 2813.4130 4075.0074 5925.1085 19.9575 -100440.6643 2610.9739 0.0000 0.0000 0.0000 -84996.2041 0.0000 -84996.2041 -84996.2041 0.0000 -4145.6417 -4060.0202 373612.4489 -4145.6417 -4060.0202 LINE MINIMIZER BRACKET: DX 0.000319019 0.00046485 DU -8.14662 17.3643 DUDX -51448.6 -406.037 74930.2 PRESSURE: 429 -4255.02 -91.9812 -30.4261 -91.9812 -4409.68 153.422 -30.4261 153.422 -3794.04 GPRESSURE: 429 -4151.9 -104.634 -34.8132 -89.2455 -4332.89 134.925 -32.411 173.135 -3696.17 ENERGY: 429 2817.9015 4076.4810 5924.8804 19.9822 -100448.0787 2612.7965 0.0000 0.0000 0.0000 -84996.0373 0.0000 -84996.0373 -84996.0373 0.0000 -4152.9132 -4060.3206 373612.4489 -4152.9132 -4060.3206 LINE MINIMIZER BRACKET: DX 0.000319019 4.6485e-05 DU -8.14662 0.166833 DUDX -51448.6 -406.037 7073.62 PRESSURE: 430 -4249.8 -92.4811 -29.9565 -92.4811 -4402.08 152.669 -29.9565 152.669 -3787.24 GPRESSURE: 430 -4152.92 -105.333 -34.3373 -89.6961 -4331.38 134.191 -31.3918 172.061 -3695.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 2813.8518 4075.1508 5925.0855 19.9598 -100441.4175 2611.1544 0.0000 0.0000 0.0000 -84996.2153 0.0000 -84996.2153 -84996.2153 0.0000 -4146.3725 -4060.0630 373612.4489 -4146.3725 -4060.0630 LINE MINIMIZER BRACKET: DX 4.6485e-06 4.18365e-05 DU -0.0111854 0.178018 DUDX -406.037 341.164 7073.62 PRESSURE: 431 -4249.74 -92.4879 -29.9521 -92.4879 -4402 152.661 -29.9521 152.661 -3787.17 GPRESSURE: 431 -4152.93 -105.342 -34.3328 -89.7026 -4331.36 134.183 -31.3813 172.049 -3695.89 ENERGY: 431 2813.8078 4075.1365 5925.0878 19.9595 -100441.3442 2611.1363 0.0000 0.0000 0.0000 -84996.2163 0.0000 -84996.2163 -84996.2163 0.0000 -4146.3014 -4060.0607 373612.4489 -4146.3014 -4060.0607 LINE MINIMIZER BRACKET: DX 4.18365e-06 4.6485e-07 DU -0.0121815 0.000996118 DUDX -406.037 266.421 341.164 PRESSURE: 432 -4249.69 -92.4917 -29.9479 -92.4917 -4401.93 152.654 -29.9479 152.654 -3787.1 GPRESSURE: 432 -4152.94 -105.348 -34.3285 -89.7058 -4331.35 134.176 -31.3716 172.039 -3695.89 ENERGY: 432 2813.7683 4075.1235 5925.0899 19.9593 -100441.2801 2611.1200 0.0000 0.0000 0.0000 -84996.2191 0.0000 -84996.2191 -84996.2191 0.0000 -4146.2393 -4060.0606 373612.4489 -4146.2393 -4060.0606 LINE MINIMIZER BRACKET: DX 3.76529e-06 4.18365e-07 DU -0.0149754 0.00279387 DUDX -406.037 199.159 266.421 PRESSURE: 433 -4249.64 -92.4971 -29.9455 -92.4971 -4401.86 152.647 -29.9455 152.647 -3787.04 GPRESSURE: 433 -4152.94 -105.355 -34.3261 -89.7108 -4331.34 134.168 -31.3641 172.029 -3695.89 ENERGY: 433 2813.7327 4075.1119 5925.0917 19.9592 -100441.2181 2611.1054 0.0000 0.0000 0.0000 -84996.2173 0.0000 -84996.2173 -84996.2173 0.0000 -4146.1792 -4060.0563 373612.4489 -4146.1792 -4060.0563 LINE MINIMIZER BRACKET: DX 3.76529e-07 4.18365e-07 DU -0.00173842 0.00279387 DUDX 138.583 199.159 266.421 PRESSURE: 434 -4249.69 -92.4917 -29.9479 -92.4917 -4401.93 152.654 -29.9479 152.654 -3787.1 GPRESSURE: 434 -4152.94 -105.348 -34.3285 -89.7058 -4331.35 134.176 -31.3716 172.039 -3695.89 ENERGY: 434 2813.7683 4075.1235 5925.0899 19.9593 -100441.2801 2611.1200 0.0000 0.0000 0.0000 -84996.2191 0.0000 -84996.2191 -84996.2191 0.0000 -4146.2393 -4060.0606 373612.4489 -4146.2393 -4060.0606 LINE MINIMIZER REDUCING GRADIENT FROM 166213 TO 166.213 PRESSURE: 435 -4254 -92.3656 -20.2137 -92.3656 -4420.3 147.746 -20.2137 147.746 -3793.78 GPRESSURE: 435 -4153.68 -101.085 -26.639 -87.9836 -4341.15 130.715 -25.7996 170.201 -3698.77 ENERGY: 435 2809.3963 4070.1636 5922.6897 19.3376 -100491.2918 2619.7172 0.0000 0.0000 0.0000 -85049.9874 0.0000 -85049.9874 -85049.9874 0.0000 -4156.0271 -4064.5346 373612.4489 -4156.0271 -4064.5346 PRESSURE: 436 -4272.16 -92.1063 -10.6796 -92.1063 -4452.54 143.016 -10.6796 143.016 -3814.69 GPRESSURE: 436 -4154.14 -96.4957 -18.8335 -85.9242 -4350.56 127.268 -20.1385 168.374 -3702.55 ENERGY: 436 2819.3990 4071.2032 5920.5904 19.1346 -100542.0353 2630.8810 0.0000 0.0000 0.0000 -85080.8272 0.0000 -85080.8272 -85080.8272 0.0000 -4179.7952 -4069.0839 373612.4489 -4179.7952 -4069.0839 PRESSURE: 437 -4348.49 -91.9872 7.33488 -91.9872 -4557.69 133.756 7.33488 133.756 -3898.46 GPRESSURE: 437 -4152.57 -87.203 -3.23934 -81.6306 -4367.27 119.978 -8.87232 164.319 -3712.05 ENERGY: 437 2882.4709 4091.1412 5917.3183 19.9228 -100644.8618 2661.1301 0.0000 0.0000 0.0000 -85072.8783 0.0000 -85072.8783 -85072.8783 0.0000 -4268.2151 -4077.2963 373612.4489 -4268.2151 -4077.2963 LINE MINIMIZER BRACKET: DX 0.000393989 0.000787978 DU -30.8398 7.94884 DUDX -107431 -48746.6 68816.4 PRESSURE: 438 -4297.36 -92.0104 -3.08651 -92.0104 -4489.59 139.151 -3.08651 139.151 -3842.63 GPRESSURE: 438 -4153.93 -92.6749 -12.41 -84.1907 -4357.91 124.324 -15.5101 166.772 -3706.19 ENERGY: 438 2838.5569 4076.5847 5919.0836 19.2722 -100584.4495 2642.1126 0.0000 0.0000 0.0000 -85088.8394 0.0000 -85088.8394 -85088.8394 0.0000 -4209.8595 -4072.6761 373612.4489 -4209.8595 -4072.6761 LINE MINIMIZER BRACKET: DX 0.000326436 0.000461542 DU -8.01227 15.9611 DUDX -48746.6 -109.11 68816.4 LINE MINIMIZER REDUCING GRADIENT FROM 157578 TO 157.578 PRESSURE: 439 -4241.11 -98.3327 -3.45438 -98.3327 -4441.48 143.303 -3.45438 143.303 -3797.08 GPRESSURE: 439 -4145.82 -95.6413 -10.5775 -89.1359 -4346.96 129.324 -12.6692 169.458 -3701.64 ENERGY: 439 2817.0146 4064.7909 5916.6700 18.8774 -100605.7161 2647.9970 0.0000 0.0000 0.0000 -85140.3663 0.0000 -85140.3663 -85140.3663 0.0000 -4159.8903 -4064.8074 373612.4489 -4159.8903 -4064.8074 PRESSURE: 440 -4197.59 -104.326 -4.06342 -104.326 -4406.91 147.916 -4.06342 147.916 -3764.78 GPRESSURE: 440 -4137.61 -98.1861 -8.74307 -93.7252 -4335.9 134.642 -9.82461 172.503 -3697.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 2809.5716 4058.2241 5914.5636 18.7814 -100627.5860 2656.2128 0.0000 0.0000 0.0000 -85170.2326 0.0000 -85170.2326 -85170.2326 0.0000 -4123.0939 -4057.1109 373612.4489 -4123.0939 -4057.1109 PRESSURE: 441 -4148.76 -115.083 -6.09302 -115.083 -4378.06 158.483 -6.09302 158.483 -3738.74 GPRESSURE: 441 -4120.9 -101.834 -5.04201 -101.616 -4312.97 146.141 -4.2111 179.567 -3691.28 ENERGY: 441 2837.0590 4060.7205 5911.3082 19.5045 -100672.7801 2679.8130 0.0000 0.0000 0.0000 -85164.3750 0.0000 -85164.3750 -85164.3750 0.0000 -4088.5209 -4041.7158 373612.4489 -4088.5209 -4041.7158 LINE MINIMIZER BRACKET: DX 0.000396606 0.000793212 DU -29.8663 5.85763 DUDX -102751 -47859.1 62630.2 PRESSURE: 442 -4170.31 -109.222 -4.83604 -109.222 -4387.93 152.351 -4.83604 152.351 -3747.19 GPRESSURE: 442 -4130.55 -100.039 -7.16609 -97.3879 -4326.22 139.557 -7.42218 175.491 -3694.81 ENERGY: 442 2814.5272 4056.7509 5912.9938 18.9433 -100646.9939 2665.2473 0.0000 0.0000 0.0000 -85178.5313 0.0000 -85178.5313 -85178.5313 0.0000 -4101.8136 -4050.5261 373612.4489 -4101.8136 -4050.5261 LINE MINIMIZER BRACKET: DX 0.00034359 0.000449622 DU -8.2987 14.1563 DUDX -47859.1 -147.899 62630.2 LINE MINIMIZER REDUCING GRADIENT FROM 172862 TO 172.862 PRESSURE: 443 -4148.52 -99.9403 -17.0764 -99.9403 -4368.26 155.532 -17.0764 155.532 -3729.17 GPRESSURE: 443 -4133.23 -92.268 -16.2756 -92.643 -4328.25 137.73 -16.9785 173.024 -3697.36 ENERGY: 443 2793.8096 4049.5042 5910.4173 18.3033 -100673.9233 2671.2284 0.0000 0.0000 0.0000 -85230.6605 0.0000 -85230.6605 -85230.6605 0.0000 -4081.9813 -4052.9477 373612.4489 -4081.9813 -4052.9477 PRESSURE: 444 -4141.04 -90.5158 -29.3885 -90.5158 -4363.52 158.815 -29.3885 158.815 -3725.05 GPRESSURE: 444 -4136.14 -84.2652 -25.2044 -87.6957 -4330.58 135.877 -26.3455 170.521 -3700.49 ENERGY: 444 2789.3329 4047.2946 5908.1740 17.9975 -100701.5794 2679.7671 0.0000 0.0000 0.0000 -85259.0134 0.0000 -85259.0134 -85259.0134 0.0000 -4076.5357 -4055.7354 373612.4489 -4076.5357 -4055.7354 PRESSURE: 445 -4167.93 -70.6738 -54.6721 -70.6738 -4398.54 165.34 -54.6721 165.34 -3757.78 GPRESSURE: 445 -4141.51 -67.0924 -42.9541 -76.7165 -4335.68 131.696 -44.9409 165.061 -3707.71 ENERGY: 445 2829.2052 4057.9962 5904.7104 18.4109 -100758.5151 2704.7087 0.0000 0.0000 0.0000 -85243.4837 0.0000 -85243.4837 -85243.4837 0.0000 -4108.0822 -4061.6323 373612.4489 -4108.0822 -4061.6323 LINE MINIMIZER BRACKET: DX 0.000371671 0.000743342 DU -28.3528 15.5296 DUDX -108441 -43885.3 86162.4 PRESSURE: 446 -4143.88 -83.9175 -37.877 -83.9175 -4368.82 161.064 -37.877 161.064 -3730.05 GPRESSURE: 446 -4138 -78.5991 -31.2463 -84.1093 -4332.33 134.569 -32.6881 168.782 -3702.83 ENERGY: 446 2795.5341 4048.6612 5906.8467 17.9829 -100720.6430 2687.0283 0.0000 0.0000 0.0000 -85264.5898 0.0000 -85264.5898 -85264.5898 0.0000 -4080.9143 -4057.7167 373612.4489 -4080.9143 -4057.7167 LINE MINIMIZER BRACKET: DX 0.000251801 0.000491541 DU -5.57643 21.1061 DUDX -43885.3 -6.99732 86162.4 LINE MINIMIZER REDUCING GRADIENT FROM 164545 TO 164.545 PRESSURE: 447 -4178.2 -86.9449 -31.7652 -86.9449 -4392.73 158.823 -31.7652 158.823 -3764.47 GPRESSURE: 447 -4144.02 -82.5971 -27.8838 -90.9371 -4335.26 132.183 -31.6202 168.192 -3718.02 ENERGY: 447 2794.1772 4046.3586 5904.2263 17.6899 -100771.8264 2694.1979 0.0000 0.0000 0.0000 -85315.1765 0.0000 -85315.1765 -85315.1765 0.0000 -4111.8019 -4065.7692 373612.4489 -4111.8019 -4065.7692 PRESSURE: 448 -4226.77 -89.596 -25.4087 -89.596 -4430.41 156.937 -25.4087 156.937 -3811.92 GPRESSURE: 448 -4150.12 -86.3355 -24.301 -97.5229 -4338.15 129.965 -30.2563 167.794 -3733.5 ENERGY: 448 2807.7648 4049.0916 5901.8995 17.8148 -100823.5934 2703.7867 0.0000 0.0000 0.0000 -85343.2359 0.0000 -85343.2359 -85343.2359 0.0000 -4156.3639 -4073.9235 373612.4489 -4156.3639 -4073.9235 PRESSURE: 449 -4366.36 -93.085 -11.7717 -93.085 -4546.17 154.358 -11.7717 154.358 -3945.97 GPRESSURE: 449 -4162.29 -92.4072 -16.3128 -109.431 -4342.91 126.083 -26.3962 167.597 -3765.22 ENERGY: 449 2879.9672 4069.7671 5898.1423 19.2919 -100928.6984 2730.4422 0.0000 0.0000 0.0000 -85331.0876 0.0000 -85331.0876 -85331.0876 0.0000 -4286.1666 -4090.1391 373612.4489 -4286.1666 -4090.1391 LINE MINIMIZER BRACKET: DX 0.000375521 0.000751041 DU -28.0594 12.1483 DUDX -104581 -44366.1 77288.8 PRESSURE: 450 -4271.47 -91.0567 -20.5674 -91.0567 -4466.57 155.782 -20.5674 155.782 -3854.99 GPRESSURE: 450 -4154.72 -88.6766 -21.5099 -101.983 -4340.07 128.437 -29.0344 167.604 -3745.01 TIMING: 450 CPU: 78.4329, 0.156277/step Wall: 78.4329, 0.156277/step, 0.154107 hours remaining, 2581.007812 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 2827.2318 4054.3064 5900.3828 18.1681 -100861.8989 2712.3801 0.0000 0.0000 0.0000 -85349.4298 0.0000 -85349.4298 -85349.4298 0.0000 -4197.6803 -4079.9333 373612.4489 -4197.6803 -4079.9333 LINE MINIMIZER BRACKET: DX 0.00027519 0.000475851 DU -6.19387 18.3422 DUDX -44366.1 -15.6059 77288.8 LINE MINIMIZER REDUCING GRADIENT FROM 149437 TO 149.437 PRESSURE: 451 -4286.54 -90.1504 -21.5865 -90.1504 -4479.23 154.947 -21.5865 154.947 -3871.49 GPRESSURE: 451 -4158.06 -83.8961 -24.5593 -98.3379 -4345.46 134.137 -34.1789 172.628 -3754.25 ENERGY: 451 2825.0953 4051.4028 5898.1659 18.1845 -100907.7663 2718.0084 0.0000 0.0000 0.0000 -85396.9094 0.0000 -85396.9094 -85396.9094 0.0000 -4212.4239 -4085.9225 373612.4489 -4212.4239 -4085.9225 PRESSURE: 452 -4314.22 -88.8503 -22.7914 -88.8503 -4504.17 154.551 -22.7914 154.551 -3900.33 GPRESSURE: 452 -4161.4 -79.0151 -27.6173 -94.6828 -4350.36 139.822 -39.2968 177.627 -3763.76 ENERGY: 452 2835.8984 4053.5974 5896.2268 18.4600 -100954.2241 2725.9022 0.0000 0.0000 0.0000 -85424.1393 0.0000 -85424.1393 -85424.1393 0.0000 -4239.5738 -4091.8398 373612.4489 -4239.5738 -4091.8398 PRESSURE: 453 -4406.56 -84.7952 -26.1599 -84.7952 -4590.26 155.267 -26.1599 155.267 -3995.01 GPRESSURE: 453 -4167.16 -68.8091 -34.1094 -87.1361 -4358 151.365 -49.8267 187.719 -3783.62 ENERGY: 453 2896.4042 4073.2629 5893.2013 19.7892 -101048.5684 2748.6593 0.0000 0.0000 0.0000 -85417.2515 0.0000 -85417.2515 -85417.2515 0.0000 -4330.6112 -4102.9253 373612.4489 -4330.6112 -4102.9253 LINE MINIMIZER BRACKET: DX 0.000386366 0.000772732 DU -27.2299 6.88786 DUDX -96820.2 -44101.3 62013.4 PRESSURE: 454 -4346.67 -87.3718 -24.0839 -87.3718 -4534.1 154.517 -24.0839 154.517 -3933.8 GPRESSURE: 454 -4163.97 -74.8103 -30.3002 -91.5495 -4353.87 144.515 -43.6849 181.73 -3771.98 ENERGY: 454 2854.7519 4059.3042 5894.8292 18.8866 -100993.2565 2734.2247 0.0000 0.0000 0.0000 -85431.2598 0.0000 -85431.2598 -85431.2598 0.0000 -4271.5237 -4096.6068 373612.4489 -4271.5237 -4096.6068 LINE MINIMIZER BRACKET: DX 0.000321404 0.000451327 DU -7.12051 14.0084 DUDX -44101.3 -104.018 62013.4 LINE MINIMIZER REDUCING GRADIENT FROM 155720 TO 155.72 PRESSURE: 455 -4308.71 -86.6442 -21.4888 -86.6442 -4485.33 158.528 -21.4888 158.528 -3902.67 GPRESSURE: 455 -4169.7 -72.7846 -27.2954 -91.747 -4349.91 143.755 -40.6659 179.078 -3776.6 ENERGY: 455 2836.2623 4052.3851 5892.9498 18.5439 -101019.5383 2740.2257 0.0000 0.0000 0.0000 -85479.1715 0.0000 -85479.1715 -85479.1715 0.0000 -4232.2365 -4098.7382 373612.4489 -4232.2365 -4098.7382 PRESSURE: 456 -4283.39 -85.8188 -19.553 -85.8188 -4449.44 162.97 -19.553 162.97 -3884.15 GPRESSURE: 456 -4175.34 -70.6285 -24.877 -91.8773 -4345.53 143.242 -38.2252 176.671 -3781.32 ENERGY: 456 2829.8116 4050.4995 5891.4029 18.5170 -101046.4628 2748.6055 0.0000 0.0000 0.0000 -85507.6262 0.0000 -85507.6262 -85507.6262 0.0000 -4205.6584 -4100.7306 373612.4489 -4205.6584 -4100.7306 PRESSURE: 457 -4270.09 -83.9564 -16.5271 -83.9564 -4415.35 173.652 -16.5271 173.652 -3884.83 GPRESSURE: 457 -4185.74 -66.1665 -20.5886 -92.0993 -4334.6 143.462 -33.8858 173.083 -3790.9 ENERGY: 457 2852.8498 4061.8442 5889.2913 19.3886 -101101.8428 2772.6668 0.0000 0.0000 0.0000 -85505.8020 0.0000 -85505.8020 -85505.8020 0.0000 -4190.0910 -4103.7435 373612.4489 -4190.0910 -4103.7435 LINE MINIMIZER BRACKET: DX 0.000371116 0.000742231 DU -28.4547 1.82416 DUDX -102890 -50163.6 55421.7 PRESSURE: 458 -4270.96 -85.032 -17.8061 -85.032 -4426.85 167.783 -17.8061 167.783 -3878.21 GPRESSURE: 458 -4180.56 -68.5895 -22.5816 -92.0402 -4340.59 143.154 -35.9108 174.774 -3785.88 ENERGY: 458 2834.8209 4053.3922 5890.2351 18.7803 -101072.6116 2758.8448 0.0000 0.0000 0.0000 -85516.5381 0.0000 -85516.5381 -85516.5381 0.0000 -4192.0057 -4102.3457 373612.4489 -4192.0057 -4102.3457 LINE MINIMIZER BRACKET: DX 0.000353783 0.000388448 DU -8.91194 10.7361 DUDX -50163.6 103.911 55421.7 LINE MINIMIZER REDUCING GRADIENT FROM 141381 TO 141.381 PRESSURE: 459 -4223.47 -89.4875 -16.3346 -89.4875 -4372.3 173.119 -16.3346 173.119 -3842.09 GPRESSURE: 459 -4174.78 -72.6696 -21.5169 -98.2789 -4328.67 144.868 -34.2695 174.784 -3790.88 ENERGY: 459 2815.1241 4048.2458 5888.3564 18.3178 -101095.7658 2764.5269 0.0000 0.0000 0.0000 -85561.1948 0.0000 -85561.1948 -85561.1948 0.0000 -4145.9543 -4098.1111 373612.4489 -4145.9543 -4098.1111 PRESSURE: 460 -4187.92 -93.9435 -14.9009 -93.9435 -4329.26 178.726 -14.9009 178.726 -3817.09 GPRESSURE: 460 -4168.99 -76.8797 -20.6475 -104.645 -4316 146.728 -32.8149 174.901 -3795.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 2807.8256 4047.5055 5886.7793 18.1412 -101119.3424 2772.4293 0.0000 0.0000 0.0000 -85586.6615 0.0000 -85586.6615 -85586.6615 0.0000 -4111.4217 -4093.6079 373612.4489 -4111.4217 -4093.6079 PRESSURE: 461 -4152.42 -102.123 -12.0645 -102.123 -4278.1 190.486 -12.0645 190.486 -3800.38 GPRESSURE: 461 -4157.18 -85.0126 -19.2632 -117.104 -4288.87 150.687 -30.3106 175.219 -3805.4 ENERGY: 461 2830.6598 4059.1990 5884.5180 18.6698 -101167.9331 2795.0690 0.0000 0.0000 0.0000 -85579.8174 0.0000 -85579.8174 -85579.8174 0.0000 -4076.9681 -4083.8174 373612.4489 -4076.9681 -4083.8174 LINE MINIMIZER BRACKET: DX 0.000382883 0.000765766 DU -25.4667 6.84403 DUDX -91495 -41428.8 59643.1 PRESSURE: 462 -4167.62 -97.4267 -13.741 -97.4267 -4302.58 183.522 -13.741 183.522 -3804.95 GPRESSURE: 462 -4164.23 -80.2604 -20.0336 -109.812 -4305.13 148.364 -31.7427 175.06 -3799.94 ENERGY: 462 2811.1507 4050.1915 5885.7064 18.2144 -101139.1361 2780.6229 0.0000 0.0000 0.0000 -85593.2503 0.0000 -85593.2503 -85593.2503 0.0000 -4091.7169 -4089.7683 373612.4489 -4091.7169 -4089.7683 LINE MINIMIZER BRACKET: DX 0.000314941 0.000450826 DU -6.58878 13.4328 DUDX -41428.8 -41.1279 59643.1 LINE MINIMIZER REDUCING GRADIENT FROM 144314 TO 144.314 PRESSURE: 463 -4182.53 -92.7351 -15.545 -92.7351 -4307.06 178.262 -15.545 178.262 -3816.49 GPRESSURE: 463 -4174.04 -76.8427 -23.3869 -107.437 -4310.94 145.9 -34.8334 170.48 -3808.37 ENERGY: 463 2805.9544 4048.1489 5884.0964 17.6965 -101181.3132 2787.9366 0.0000 0.0000 0.0000 -85637.4805 0.0000 -85637.4805 -85637.4805 0.0000 -4102.0259 -4097.7855 373612.4489 -4102.0259 -4097.7855 PRESSURE: 464 -4208.95 -87.95 -17.1303 -87.95 -4323.45 173.544 -17.1303 173.544 -3839.54 GPRESSURE: 464 -4183.61 -73.4387 -26.6038 -105.063 -4316.35 143.687 -37.7709 166.116 -3816.95 ENERGY: 464 2813.2535 4050.3859 5882.7854 17.3821 -101223.9112 2797.4534 0.0000 0.0000 0.0000 -85662.6509 0.0000 -85662.6509 -85662.6509 0.0000 -4123.9785 -4105.6352 373612.4489 -4123.9785 -4105.6352 PRESSURE: 465 -4296.56 -77.1644 -19.1567 -77.1644 -4392.57 164.717 -19.1567 164.717 -3920.01 GPRESSURE: 465 -4202.17 -65.7088 -32.0608 -99.3875 -4326.64 139.072 -42.6484 157.103 -3834.22 ENERGY: 465 2865.5579 4067.7492 5881.0722 17.3533 -101310.7318 2823.3180 0.0000 0.0000 0.0000 -85655.6812 0.0000 -85655.6812 -85655.6812 0.0000 -4203.0466 -4121.0110 373612.4489 -4203.0466 -4121.0110 LINE MINIMIZER BRACKET: DX 0.000371676 0.000743352 DU -25.1704 6.96963 DUDX -93408.3 -42221.6 61332.7 PRESSURE: 466 -4239.19 -83.6818 -18.0777 -83.6818 -4345.89 169.772 -18.0777 169.772 -3866.93 GPRESSURE: 466 -4191.3 -70.3748 -28.9418 -102.838 -4320.67 141.767 -39.8634 162.41 -3824.02 ENERGY: 466 2828.5538 4055.4091 5881.9387 17.2743 -101259.1722 2806.9173 0.0000 0.0000 0.0000 -85669.0790 0.0000 -85669.0790 -85669.0790 0.0000 -4150.6735 -4111.9956 373612.4489 -4150.6735 -4111.9956 LINE MINIMIZER BRACKET: DX 0.000304137 0.000439214 DU -6.42816 13.3978 DUDX -42221.6 -70.7864 61332.7 LINE MINIMIZER REDUCING GRADIENT FROM 151407 TO 151.407 PRESSURE: 467 -4261.44 -90.4651 -14.9643 -90.4651 -4345.13 169.41 -14.9643 169.41 -3892.64 GPRESSURE: 467 -4196.29 -74.2071 -24.7728 -106.535 -4307.21 145.852 -33.5385 164.211 -3824.93 ENERGY: 467 2829.2032 4052.1644 5880.3555 16.6311 -101307.7347 2815.6619 0.0000 0.0000 0.0000 -85713.7187 0.0000 -85713.7187 -85713.7187 0.0000 -4166.4055 -4109.4740 373612.4489 -4166.4055 -4109.4740 PRESSURE: 468 -4295.74 -96.6758 -11.9876 -96.6758 -4356.59 169.609 -11.9876 169.609 -3930.86 GPRESSURE: 468 -4201.05 -77.8425 -20.6004 -110.008 -4293.41 150.158 -27.2249 166.263 -3825.96 ENERGY: 468 2842.4155 4053.2769 5879.0091 16.1353 -101356.7483 2826.6983 0.0000 0.0000 0.0000 -85739.2131 0.0000 -85739.2131 -85739.2131 0.0000 -4194.3961 -4106.8072 373612.4489 -4194.3961 -4106.8072 PRESSURE: 469 -4400.25 -107.175 -6.52174 -107.175 -4416.19 170.603 -6.52174 170.603 -4044.63 GPRESSURE: 469 -4209.6 -84.2862 -12.1952 -116.053 -4264.81 158.43 -14.6223 170.128 -3828.08 ENERGY: 469 2906.8741 4068.5503 5877.0293 15.5789 -101456.1310 2855.8587 0.0000 0.0000 0.0000 -85732.2398 0.0000 -85732.2398 -85732.2398 0.0000 -4287.0250 -4100.8260 373612.4489 -4287.0250 -4100.8260 LINE MINIMIZER BRACKET: DX 0.000357556 0.000715111 DU -25.4944 6.97333 DUDX -98035.1 -44359.9 64330 PRESSURE: 470 -4332.68 -101.281 -9.59277 -101.281 -4374.95 169.914 -9.59277 169.914 -3971.41 GPRESSURE: 470 -4204.61 -80.6105 -17.09 -112.622 -4281.7 153.589 -21.9846 167.875 -3826.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 2862.6713 4057.4353 5878.0827 15.8375 -101397.1513 2837.4913 0.0000 0.0000 0.0000 -85745.6332 0.0000 -85745.6332 -85745.6332 0.0000 -4226.3450 -4104.3582 373612.4489 -4226.3450 -4104.3582 LINE MINIMIZER BRACKET: DX 0.000293121 0.000421991 DU -6.42014 13.3935 DUDX -44359.9 -57.3614 64330 LINE MINIMIZER REDUCING GRADIENT FROM 143381 TO 143.381 PRESSURE: 471 -4317.5 -100.989 -11.7829 -100.989 -4348.15 166.919 -11.7829 166.919 -3948.97 GPRESSURE: 471 -4213.49 -77.5697 -18.2736 -108.47 -4277.1 152.459 -20.0521 164.693 -3821.59 ENERGY: 471 2849.3294 4049.4766 5876.3963 15.4587 -101424.4852 2844.9987 0.0000 0.0000 0.0000 -85788.8254 0.0000 -85788.8254 -85788.8254 0.0000 -4204.8704 -4104.0591 373612.4489 -4204.8704 -4104.0591 PRESSURE: 472 -4313.7 -100.48 -14.4466 -100.48 -4332.68 164.168 -14.4466 164.168 -3938.15 GPRESSURE: 472 -4221.86 -74.5437 -19.539 -104.367 -4271.82 151.429 -18.1817 161.638 -3816.64 ENERGY: 472 2847.1383 4045.7854 5875.0189 15.3718 -101452.0827 2854.6437 0.0000 0.0000 0.0000 -85814.1246 0.0000 -85814.1246 -85814.1246 0.0000 -4194.8429 -4103.4395 373612.4489 -4194.8429 -4103.4395 PRESSURE: 473 -4341.29 -98.2778 -21.2563 -98.2778 -4335.73 158.819 -21.2563 158.819 -3951.73 GPRESSURE: 473 -4238.16 -68.0849 -22.353 -95.7959 -4259.13 149.12 -14.6481 155.362 -3807.68 ENERGY: 473 2876.2057 4051.1717 5873.1896 16.1219 -101508.6291 2880.5199 0.0000 0.0000 0.0000 -85811.4204 0.0000 -85811.4204 -85811.4204 0.0000 -4209.5876 -4101.6587 373612.4489 -4209.5876 -4101.6587 LINE MINIMIZER BRACKET: DX 0.000362153 0.000724307 DU -25.2991 2.70424 DUDX -94453.1 -45464.4 53072.2 PRESSURE: 474 -4320.68 -99.7084 -17.3226 -99.7084 -4328.47 161.611 -17.3226 161.611 -3938.68 GPRESSURE: 474 -4229.53 -71.6776 -20.7786 -100.512 -4266.31 150.339 -16.493 158.714 -3812.43 ENERGY: 474 2855.0194 4046.1612 5874.0207 15.5615 -101478.0262 2865.4936 0.0000 0.0000 0.0000 -85821.7699 0.0000 -85821.7699 -85821.7699 0.0000 -4195.9408 -4102.7589 373612.4489 -4195.9408 -4102.7589 LINE MINIMIZER BRACKET: DX 0.00033467 0.000389636 DU -7.64526 10.3495 DUDX -45464.4 -56.2059 53072.2 LINE MINIMIZER REDUCING GRADIENT FROM 132073 TO 132.073 PRESSURE: 475 -4288.52 -92.7996 -11.6758 -92.7996 -4281.67 156.864 -11.6758 156.864 -3896.19 GPRESSURE: 475 -4234.94 -67.4249 -17.5477 -95.9024 -4257.17 145.95 -12.7083 153.972 -3816.3 ENERGY: 475 2834.7771 4037.0120 5872.3309 15.8341 -101494.0292 2871.9471 0.0000 0.0000 0.0000 -85862.1282 0.0000 -85862.1282 -85862.1282 0.0000 -4155.4575 -4102.8030 373612.4489 -4155.4575 -4102.8030 PRESSURE: 476 -4267.08 -85.6855 -6.16041 -85.6855 -4245.47 152.383 -6.16041 152.383 -3864.46 GPRESSURE: 476 -4240.31 -63.2979 -14.3516 -91.4183 -4247.31 141.688 -8.93241 149.337 -3820.37 ENERGY: 476 2825.7260 4031.5773 5870.8977 16.3280 -101510.4450 2880.3901 0.0000 0.0000 0.0000 -85885.5260 0.0000 -85885.5260 -85885.5260 0.0000 -4125.6697 -4102.6638 373612.4489 -4125.6697 -4102.6638 PRESSURE: 477 -4255.59 -70.4311 3.74337 -70.4311 -4205.09 143.787 3.74337 143.787 -3832.39 GPRESSURE: 477 -4250.15 -55.0042 -8.78379 -82.4358 -4225.7 133.093 -2.11746 139.928 -3828.16 ENERGY: 477 2840.9783 4031.9277 5868.8125 17.9581 -101544.1657 2903.3959 0.0000 0.0000 0.0000 -85881.0932 0.0000 -85881.0932 -85881.0932 0.0000 -4097.6890 -4101.3379 373612.4489 -4097.6890 -4101.3379 LINE MINIMIZER BRACKET: DX 0.000370497 0.000740995 DU -23.3978 4.43275 DUDX -86109.7 -40201 51764.8 PRESSURE: 478 -4256.96 -79.1794 -1.73226 -79.1794 -4222.59 148.528 -1.73226 148.528 -3845.28 GPRESSURE: 478 -4244.77 -59.6605 -11.8616 -87.4783 -4238.16 137.905 -5.92068 145.214 -3823.75 ENERGY: 478 2826.9101 4029.8851 5869.8614 16.9338 -101524.9305 2889.3876 0.0000 0.0000 0.0000 -85891.9524 0.0000 -85891.9524 -85891.9524 0.0000 -4108.2769 -4102.2263 373612.4489 -4108.2769 -4102.2263 LINE MINIMIZER BRACKET: DX 0.000322506 0.000418488 DU -6.42645 10.8592 DUDX -40201 -220.002 51764.8 PRESSURE: 479 -4256.21 -78.3336 -1.15387 -78.3336 -4220.24 148.046 -1.15387 148.046 -3843.42 GPRESSURE: 479 -4245.32 -59.2038 -11.5299 -86.9828 -4236.97 137.424 -5.51643 144.688 -3824.22 ENERGY: 479 2827.6804 4029.8735 5869.7415 17.0243 -101526.8450 2890.6691 0.0000 0.0000 0.0000 -85891.8563 0.0000 -85891.8563 -85891.8563 0.0000 -4106.6235 -4102.1672 373612.4489 -4106.6235 -4102.1672 LINE MINIMIZER BRACKET: DX 0.000322506 4.18488e-05 DU -6.42645 0.0960887 DUDX -40201 -220.002 4972.03 PRESSURE: 480 -4256.88 -79.0936 -1.66745 -79.0936 -4222.37 148.482 -1.66745 148.482 -3845.1 GPRESSURE: 480 -4244.83 -59.6137 -11.8216 -87.4281 -4238.06 137.859 -5.87317 145.165 -3823.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 2826.9807 4029.8818 5869.8493 16.9427 -101525.1323 2889.5146 0.0000 0.0000 0.0000 -85891.9632 0.0000 -85891.9632 -85891.9632 0.0000 -4108.1164 -4102.2307 373612.4489 -4108.1164 -4102.2307 LINE MINIMIZER BRACKET: DX 4.18488e-06 3.76639e-05 DU -0.0107579 0.106847 DUDX -220.002 299.236 4972.03 PRESSURE: 481 -4256.89 -79.1046 -1.67196 -79.1046 -4222.39 148.487 -1.67196 148.487 -3845.12 GPRESSURE: 481 -4244.83 -59.6207 -11.8233 -87.4359 -4238.07 137.863 -5.87594 145.17 -3823.79 ENERGY: 481 2826.9736 4029.8821 5869.8505 16.9419 -101525.1121 2889.5019 0.0000 0.0000 0.0000 -85891.9622 0.0000 -85891.9622 -85891.9622 0.0000 -4108.1324 -4102.2303 373612.4489 -4108.1324 -4102.2303 LINE MINIMIZER BRACKET: DX 4.18488e-07 3.76639e-05 DU -0.000980886 0.106847 DUDX 247.33 299.236 4972.03 PRESSURE: 482 -4256.88 -79.0936 -1.66745 -79.0936 -4222.37 148.482 -1.66745 148.482 -3845.1 GPRESSURE: 482 -4244.83 -59.6137 -11.8216 -87.4281 -4238.06 137.859 -5.87317 145.165 -3823.8 ENERGY: 482 2826.9807 4029.8818 5869.8493 16.9427 -101525.1323 2889.5146 0.0000 0.0000 0.0000 -85891.9632 0.0000 -85891.9632 -85891.9632 0.0000 -4108.1164 -4102.2307 373612.4489 -4108.1164 -4102.2307 LINE MINIMIZER REDUCING GRADIENT FROM 133540 TO 133.54 PRESSURE: 483 -4252.68 -78.2553 1.95742 -78.2553 -4213.75 146.266 1.95742 146.266 -3842.26 GPRESSURE: 483 -4236.72 -58.3935 -4.87979 -85.9014 -4225.38 140.086 0.0105038 148.612 -3822.75 ENERGY: 483 2820.6334 4023.6219 5867.9666 17.1123 -101558.0469 2896.5969 0.0000 0.0000 0.0000 -85932.1158 0.0000 -85932.1158 -85932.1158 0.0000 -4102.8959 -4094.9537 373612.4489 -4102.8959 -4094.9537 PRESSURE: 484 -4258.82 -77.099 5.3729 -77.099 -4215.75 144.001 5.3729 144.001 -3850.12 GPRESSURE: 484 -4228.26 -56.9658 1.77674 -84.1576 -4212.26 142.324 5.62255 152.074 -3821.6 ENERGY: 484 2824.2989 4021.3185 5866.3470 17.4591 -101591.3370 2905.7057 0.0000 0.0000 0.0000 -85956.2079 0.0000 -85956.2079 -85956.2079 0.0000 -4108.2274 -4087.3730 373612.4489 -4108.2274 -4087.3730 PRESSURE: 485 -4302.4 -74.7263 11.9096 -74.7263 -4251.26 139.657 11.9096 139.657 -3897.47 GPRESSURE: 485 -4210.49 -54.3529 14.5805 -80.939 -4184.34 147.124 16.4083 159.271 -3818.51 ENERGY: 485 2861.6841 4028.6968 5863.9046 18.6943 -101658.9820 2930.1482 0.0000 0.0000 0.0000 -85955.8539 0.0000 -85955.8539 -85955.8539 0.0000 -4150.3781 -4071.1145 373612.4489 -4150.3781 -4071.1145 LINE MINIMIZER BRACKET: DX 0.000361291 0.000722582 DU -24.0921 0.353973 DUDX -89089.3 -44494.9 45479.1 PRESSURE: 486 -4275.26 -75.9882 8.63231 -75.9882 -4228.05 141.876 8.63231 141.876 -3868.28 GPRESSURE: 486 -4219.72 -55.6838 8.16943 -82.5801 -4198.72 144.702 11.0094 155.642 -3820.22 ENERGY: 486 2837.7714 4022.9605 5865.0058 17.9789 -101624.6419 2916.7434 0.0000 0.0000 0.0000 -85964.1819 0.0000 -85964.1819 -85964.1819 0.0000 -4123.8645 -4079.5533 373612.4489 -4123.8645 -4079.5533 LINE MINIMIZER BRACKET: DX 0.000357357 0.000365225 DU -7.974 8.32797 DUDX -44494.9 -157.858 45479.1 PRESSURE: 487 -4277.57 -75.8633 8.99711 -75.8633 -4229.88 141.657 8.99711 141.657 -3870.76 GPRESSURE: 487 -4218.88 -55.545 8.852 -82.4147 -4197.3 144.946 11.5904 156.006 -3820.11 ENERGY: 487 2839.7006 4023.3490 5864.8834 18.0420 -101628.0924 2917.9866 0.0000 0.0000 0.0000 -85964.1307 0.0000 -85964.1307 -85964.1307 0.0000 -4126.0685 -4078.7598 373612.4489 -4126.0685 -4078.7598 LINE MINIMIZER BRACKET: DX 0.000357357 3.65225e-05 DU -7.974 0.0511428 DUDX -44494.9 -157.858 4390.47 PRESSURE: 488 -4275.5 -75.9753 8.6637 -75.9753 -4228.22 141.847 8.6637 141.847 -3868.52 GPRESSURE: 488 -4219.65 -55.6695 8.23198 -82.5618 -4198.57 144.721 11.0626 155.672 -3820.2 ENERGY: 488 2837.9597 4022.9975 5864.9935 17.9851 -101624.9855 2916.8668 0.0000 0.0000 0.0000 -85964.1830 0.0000 -85964.1830 -85964.1830 0.0000 -4124.0788 -4079.4730 373612.4489 -4124.0788 -4079.4730 LINE MINIMIZER BRACKET: DX 3.65225e-06 3.28703e-05 DU -0.00110337 0.0522462 DUDX -157.858 296.875 4390.47 PRESSURE: 489 -4275.44 -75.9814 8.6567 -75.9814 -4228.17 141.853 8.6567 141.853 -3868.46 GPRESSURE: 489 -4219.67 -55.676 8.21725 -82.5694 -4198.6 144.715 11.0503 155.663 -3820.2 ENERGY: 489 2837.9129 4022.9883 5864.9965 17.9836 -101624.9002 2916.8362 0.0000 0.0000 0.0000 -85964.1826 0.0000 -85964.1826 -85964.1826 0.0000 -4124.0253 -4079.4926 373612.4489 -4124.0253 -4079.4926 LINE MINIMIZER BRACKET: DX 9.0509e-07 3.28703e-05 DU -0.000335099 0.0522462 DUDX 184.095 296.875 4390.47 PRESSURE: 490 -4275.5 -75.9753 8.6637 -75.9753 -4228.22 141.847 8.6637 141.847 -3868.52 GPRESSURE: 490 -4219.65 -55.6695 8.23198 -82.5618 -4198.57 144.721 11.0626 155.672 -3820.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 2837.9597 4022.9975 5864.9935 17.9851 -101624.9855 2916.8668 0.0000 0.0000 0.0000 -85964.1829 0.0000 -85964.1829 -85964.1829 0.0000 -4124.0788 -4079.4730 373612.4489 -4124.0788 -4079.4730 LINE MINIMIZER REDUCING GRADIENT FROM 132708 TO 132.708 PRESSURE: 491 -4312.35 -70.0102 3.75005 -70.0102 -4264.3 135.248 3.75005 135.248 -3897.94 GPRESSURE: 491 -4233.46 -51.2711 8.87602 -76.9088 -4213.16 139.394 10.9722 151.095 -3819.01 ENERGY: 491 2840.1857 4021.9814 5863.4439 17.7279 -101671.0855 2924.7722 0.0000 0.0000 0.0000 -86002.9743 0.0000 -86002.9743 -86002.9743 0.0000 -4158.2000 -4088.5451 373612.4489 -4158.2000 -4088.5451 PRESSURE: 492 -4360.09 -63.5833 -1.24749 -63.5833 -4311.05 128.847 -1.24749 128.847 -3937.49 GPRESSURE: 492 -4247.17 -46.6228 9.49121 -71.0151 -4227.45 134.211 10.8242 146.648 -3817.58 ENERGY: 492 2853.5111 4024.8682 5862.1511 17.6834 -101717.4755 2934.7055 0.0000 0.0000 0.0000 -86024.5561 0.0000 -86024.5561 -86024.5561 0.0000 -4202.8769 -4097.3968 373612.4489 -4202.8769 -4097.3968 PRESSURE: 493 -4488.54 -48.992 -11.6017 -48.992 -4436.46 116.519 -11.6017 116.519 -4047.43 GPRESSURE: 493 -4274.51 -36.2388 10.4957 -58.1571 -4254.98 124.106 10.1939 138.016 -3814.45 ENERGY: 493 2913.6704 4042.4255 5860.3478 18.2295 -101811.4338 2960.7782 0.0000 0.0000 0.0000 -86015.9824 0.0000 -86015.9824 -86015.9824 0.0000 -4324.1449 -4114.6457 373612.4489 -4324.1449 -4114.6457 LINE MINIMIZER BRACKET: DX 0.000357058 0.000714116 DU -21.5818 8.57367 DUDX -84752.4 -36565.4 60839.9 PRESSURE: 494 -4403.3 -58.4465 -5.1111 -58.4465 -4353.18 124.089 -5.1111 124.089 -3974.05 GPRESSURE: 494 -4257.5 -42.9649 9.88643 -66.4298 -4237.88 130.314 10.6164 143.312 -3816.44 ENERGY: 494 2870.8929 4029.6280 5861.3492 17.7899 -101752.6360 2943.5391 0.0000 0.0000 0.0000 -86029.4370 0.0000 -86029.4370 -86029.4370 0.0000 -4243.5121 -4103.9414 373612.4489 -4243.5121 -4103.9414 LINE MINIMIZER BRACKET: DX 0.0002688 0.000445317 DU -4.88096 13.4546 DUDX -36565.4 -85.4367 60839.9 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 132568 TO 132.568 PRESSURE: 495 -4001.17 -109.391 40.9498 -109.391 -3941.32 167.784 40.9498 167.784 -3661.49 GPRESSURE: 495 -4199.44 -91.5498 13.7827 -114.632 -4144.26 157.557 19.931 171.291 -3865.56 ENERGY: 495 2980.2519 4018.6785 5859.5066 15.8141 -101682.5972 2910.1051 0.0000 0.0000 0.0000 -85898.2410 0.0000 -85898.2410 -85898.2410 0.0000 -3867.9943 -4069.7544 373612.4489 -3867.9943 -4069.7544 LINE MINIMIZER BRACKET: DX 0 0.002048 DU 0 131.196 DUDX -132568 -132568 260315 PRESSURE: 496 -4255.24 -78.3696 10.3262 -78.3696 -4204.18 138.571 10.3262 138.571 -3855.44 GPRESSURE: 496 -4231.16 -61.8757 10.9235 -85.2686 -4200.68 139.631 13.43 152.825 -3825.96 ENERGY: 496 2833.9804 4011.9569 5860.4021 16.6409 -101729.0809 2930.9302 0.0000 0.0000 0.0000 -86075.1705 0.0000 -86075.1705 -86075.1705 0.0000 -4104.9533 -4085.9345 373612.4489 -4104.9533 -4085.9345 LINE MINIMIZER BRACKET: DX 0.000690386 0.00135761 DU -45.7334 176.929 DUDX -132568 179.663 260315 PRESSURE: 497 -4269.47 -76.4865 8.77022 -76.4865 -4218.6 137.11 8.77022 137.11 -3866.7 GPRESSURE: 497 -4233.48 -60.0839 10.7996 -83.4869 -4204.14 138.703 13.1263 151.875 -3824.69 ENERGY: 497 2834.2942 4013.0821 5860.4818 16.7311 -101731.4358 2932.1286 0.0000 0.0000 0.0000 -86074.7179 0.0000 -86074.7179 -86074.7179 0.0000 -4118.2589 -4087.4365 373612.4489 -4118.2589 -4087.4365 LINE MINIMIZER BRACKET: DX 6.90386e-05 0.00135761 DU -0.452556 176.929 DUDX -13081.1 179.663 260315 PRESSURE: 498 -4256.66 -78.1832 10.1677 -78.1832 -4205.61 138.425 10.1677 138.425 -3856.56 GPRESSURE: 498 -4231.39 -61.6987 10.9081 -85.0922 -4201.02 139.539 13.3968 152.73 -3825.83 ENERGY: 498 2833.9780 4012.0630 5860.4099 16.6496 -101729.3175 2931.0494 0.0000 0.0000 0.0000 -86075.1675 0.0000 -86075.1675 -86075.1675 0.0000 -4106.2796 -4086.0830 373612.4489 -4106.2796 -4086.0830 LINE MINIMIZER BRACKET: DX 6.90386e-06 0.00135761 DU -0.00292962 176.929 DUDX -1146.24 179.663 260315 PRESSURE: 499 -4255.45 -78.342 10.3031 -78.342 -4204.39 138.55 10.3031 138.55 -3855.61 GPRESSURE: 499 -4231.2 -61.8495 10.9217 -85.2425 -4200.73 139.618 13.4256 152.811 -3825.94 ENERGY: 499 2833.9796 4011.9726 5860.4033 16.6422 -101729.1160 2930.9479 0.0000 0.0000 0.0000 -86075.1705 0.0000 -86075.1705 -86075.1705 0.0000 -4105.1504 -4085.9565 373612.4489 -4105.1504 -4085.9565 LINE MINIMIZER BRACKET: DX 5.87708e-06 1.02678e-06 DU -0.00295898 2.93613e-05 DUDX -1146.24 -17.5368 179.663 LINE MINIMIZER REDUCING GRADIENT FROM 115047 TO 115.047 PRESSURE: 500 -4224.43 -77.7059 8.53316 -77.7059 -4183.16 139.249 8.53316 139.249 -3822.92 GPRESSURE: 500 -4238.02 -62.0327 5.47694 -85.4344 -4212.96 137.439 8.36576 150.662 -3828.18 TIMING: 500 CPU: 86.1746, 0.154833/step Wall: 86.1746, 0.154833/step, 0.150532 hours remaining, 2581.468750 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 2820.9183 4006.5351 5859.9749 16.2276 -101730.7890 2923.7945 0.0000 0.0000 0.0000 -86103.3386 0.0000 -86103.3386 -86103.3386 0.0000 -4076.8410 -4093.0560 373612.4489 -4076.8410 -4093.0560 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 0.007 seconds, 2581.469 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.004 seconds, 2581.777 MB of memory in use PRESSURE: 501 -4194.55 -76.9703 6.76349 -76.9703 -4163.19 139.947 6.76349 139.947 -3791.42 GPRESSURE: 501 -4245 -62.1286 0.0305497 -85.5358 -4225.47 135.285 3.31235 148.536 -3830.59 ENERGY: 501 2811.4893 4002.7424 5859.6225 15.9088 -101732.4899 2916.9384 0.0000 0.0000 0.0000 -86125.7884 0.0000 -86125.7884 -86125.7884 0.0000 -4049.7198 -4100.3519 373612.4489 -4049.7198 -4100.3519 PRESSURE: 502 -4138.1 -75.1551 3.23313 -75.1551 -4126.97 141.365 3.23313 141.365 -3731.92 GPRESSURE: 502 -4259.36 -62.0236 -10.8619 -85.4328 -4251.22 131.073 -6.7637 144.381 -3835.88 ENERGY: 502 2803.5334 4000.0871 5859.1473 15.5579 -101735.9221 2904.1080 0.0000 0.0000 0.0000 -86153.4885 0.0000 -86153.4885 -86153.4885 0.0000 -3998.9939 -4115.4879 373612.4489 -3998.9939 -4115.4879 PRESSURE: 503 -4038.76 -69.9601 -3.57154 -69.9601 -4069 144.195 -3.57154 144.195 -3626.97 GPRESSURE: 503 -4289.93 -60.4384 -32.4739 -83.8307 -4305.37 122.933 -26.6357 136.32 -3848.46 ENERGY: 503 2831.2934 4014.4510 5859.1018 15.9977 -101742.8263 2881.9107 0.0000 0.0000 0.0000 -86140.0718 0.0000 -86140.0718 -86140.0718 0.0000 -3911.5764 -4147.9185 373612.4489 -3911.5764 -4147.9185 LINE MINIMIZER BRACKET: DX 0.000539441 0.00107888 DU -27.7001 13.4167 DUDX -72534 -30054.1 54810.5 PRESSURE: 504 -4100.89 -73.5371 0.811085 -73.5371 -4104.21 142.364 0.811085 142.364 -3692.67 GPRESSURE: 504 -4269.87 -61.6508 -18.5055 -85.0634 -4269.92 128.146 -13.8081 141.485 -3840.04 ENERGY: 504 2806.6902 4002.1727 5858.9951 15.5397 -101738.3469 2895.7342 0.0000 0.0000 0.0000 -86159.2150 0.0000 -86159.2150 -86159.2150 0.0000 -3965.9238 -4126.6127 373612.4489 -3965.9238 -4126.6127 LINE MINIMIZER BRACKET: DX 0.00038156 0.000697322 DU -5.72651 19.1432 DUDX -30054.1 -27.6534 54810.5 LINE MINIMIZER REDUCING GRADIENT FROM 190704 TO 190.704 PRESSURE: 505 -4144.27 -78.018 -6.60513 -78.018 -4151.19 146.493 -6.60513 146.493 -3742.21 GPRESSURE: 505 -4278.8 -68.6867 -23.6086 -91.9368 -4282.54 131.477 -20.58 145.179 -3847.72 ENERGY: 505 2803.5220 4009.2066 5858.2072 15.3443 -101791.9056 2881.8500 0.0000 0.0000 0.0000 -86223.7754 0.0000 -86223.7754 -86223.7754 0.0000 -4012.5582 -4136.3510 373612.4489 -4012.5582 -4136.3510 PRESSURE: 506 -4194.05 -82.2179 -14.0495 -82.2179 -4204.53 150.906 -14.0495 150.906 -3797.84 GPRESSURE: 506 -4287.73 -75.4711 -28.4875 -98.5636 -4294.84 134.903 -27.1033 148.952 -3855.13 ENERGY: 506 2815.9448 4022.1762 5857.6883 15.3257 -101845.6249 2869.8233 0.0000 0.0000 0.0000 -86264.6667 0.0000 -86264.6667 -86264.6667 0.0000 -4065.4729 -4145.8980 373612.4489 -4065.4729 -4145.8980 PRESSURE: 507 -4312.5 -89.479 -28.8461 -89.479 -4330.1 160.64 -28.8461 160.64 -3927.31 GPRESSURE: 507 -4305.3 -88.0027 -37.5034 -110.796 -4318.25 142.161 -39.3686 156.843 -3869.11 ENERGY: 507 2888.1364 4065.8386 5857.4297 15.8127 -101953.2519 2851.2325 0.0000 0.0000 0.0000 -86274.8021 0.0000 -86274.8021 -86274.8021 0.0000 -4189.9676 -4164.2198 373612.4489 -4189.9676 -4164.2198 PRESSURE: 508 -4626.33 -99.8121 -57.3496 -99.8121 -4658.12 183.195 -57.3496 183.195 -4259.35 GPRESSURE: 508 -4340.65 -109.304 -52.7554 -131.571 -4361.16 158.131 -60.8806 173.91 -3894.13 ENERGY: 508 3226.1552 4223.4418 5859.8255 18.8586 -102169.4822 2835.3520 0.0000 0.0000 0.0000 -86005.8490 0.0000 -86005.8490 -86005.8490 0.0000 -4514.6005 -4198.6431 373612.4489 -4514.6005 -4198.6431 LINE MINIMIZER BRACKET: DX 0.00080105 0.0016021 DU -10.1354 268.953 DUDX -72212.1 47181.7 289317 PRESSURE: 509 -4262.79 -86.8605 -23.0335 -86.8605 -4277.58 156.655 -23.0335 156.655 -3873.41 GPRESSURE: 509 -4298.41 -83.2885 -34.0608 -106.202 -4309.21 139.23 -34.6563 153.669 -3863.77 ENERGY: 509 2852.0835 4045.8096 5857.4105 15.5377 -101910.8124 2857.7011 0.0000 0.0000 0.0000 -86282.2702 0.0000 -86282.2702 -86282.2702 0.0000 -4137.9258 -4157.1329 373612.4489 -4137.9258 -4157.1329 LINE MINIMIZER BRACKET: DX 0.00048522 0.00031583 DU -17.6034 7.46807 DUDX -72212.1 -8.656 47181.7 LINE MINIMIZER REDUCING GRADIENT FROM 143072 TO 143.072 PRESSURE: 510 -4364.68 -82.5023 -22.0669 -82.5023 -4406.25 132.288 -22.0669 132.288 -3948.62 GPRESSURE: 510 -4338.35 -83.2686 -34.2071 -98.2166 -4382.14 123.145 -40.1668 138.848 -3904.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 2865.8628 4053.4139 5854.7326 15.3509 -101984.8202 2839.1303 0.0000 0.0000 0.0000 -86356.3297 0.0000 -86356.3297 -86356.3297 0.0000 -4239.8516 -4208.1783 373612.4489 -4239.8516 -4208.1783 PRESSURE: 511 -4491.6 -75.4152 -21.9839 -75.4152 -4560.28 109.191 -21.9839 109.191 -4051.77 GPRESSURE: 511 -4380.74 -81.801 -33.5681 -88.6823 -4457.89 106.506 -44.9269 123.743 -3948.01 ENERGY: 511 2958.8039 4083.9377 5852.7611 16.1121 -102059.2070 2827.0164 0.0000 0.0000 0.0000 -86320.5759 0.0000 -86320.5759 -86320.5759 0.0000 -4367.8855 -4262.2156 373612.4489 -4367.8855 -4262.2156 LINE MINIMIZER BRACKET: DX 0.000902086 0.000902086 DU -74.0596 35.7538 DUDX -143072 -21208.5 100235 PRESSURE: 512 -4385.03 -81.4778 -22.0054 -81.4778 -4431.31 128.164 -22.0054 128.164 -3964.64 GPRESSURE: 512 -4345.58 -83.131 -34.1694 -96.6799 -4395.18 120.282 -41.0652 136.235 -3911.48 ENERGY: 512 2876.3726 4057.0837 5854.3345 15.4186 -101997.7958 2836.5592 0.0000 0.0000 0.0000 -86358.0273 0.0000 -86358.0273 -86358.0273 0.0000 -4260.3239 -4217.4152 373612.4489 -4260.3239 -4217.4152 LINE MINIMIZER BRACKET: DX 0.000157223 0.000744863 DU -1.69757 37.4513 DUDX -21208.5 -8.3789 100235 LINE MINIMIZER REDUCING GRADIENT FROM 160232 TO 160.232 PRESSURE: 513 -4367.24 -85.4559 -21.64 -85.4559 -4415.87 132.868 -21.64 132.868 -3936.29 GPRESSURE: 513 -4351.45 -86.4438 -30.9496 -95.4227 -4401.01 121.606 -40.2241 138.413 -3913.57 ENERGY: 513 2854.7412 4044.8233 5852.7217 15.6905 -102003.9637 2827.7724 0.0000 0.0000 0.0000 -86408.2145 0.0000 -86408.2145 -86408.2145 0.0000 -4239.7999 -4222.0107 373612.4489 -4239.7999 -4222.0107 PRESSURE: 514 -4355.12 -89.0063 -21.3278 -89.0063 -4406.31 137.704 -21.3278 137.704 -3914.12 GPRESSURE: 514 -4357.39 -89.4557 -27.7827 -93.8589 -4406.98 122.779 -39.4711 140.405 -3916.22 ENERGY: 514 2847.1780 4037.1280 5851.3891 16.3132 -102010.2324 2820.5292 0.0000 0.0000 0.0000 -86437.6948 0.0000 -86437.6948 -86437.6948 0.0000 -4225.1831 -4226.8605 373612.4489 -4225.1831 -4226.8605 PRESSURE: 515 -4347.91 -95.3129 -21.0243 -95.3129 -4405.27 148.272 -21.0243 148.272 -3888.51 GPRESSURE: 515 -4369.58 -95.0475 -21.8156 -90.2773 -4419.67 125.201 -38.4183 144.341 -3923.41 ENERGY: 515 2874.2139 4035.4256 5849.6207 18.6888 -102023.2480 2810.6139 0.0000 0.0000 0.0000 -86434.6850 0.0000 -86434.6850 -86434.6850 0.0000 -4213.8992 -4237.5503 373612.4489 -4213.8992 -4237.5503 LINE MINIMIZER BRACKET: DX 0.000378181 0.000756361 DU -29.4803 3.00983 DUDX -105499 -50730 58814.4 PRESSURE: 516 -4348.99 -92.098 -21.16 -92.098 -4402.89 142.473 -21.16 142.473 -3899.18 GPRESSURE: 516 -4363.02 -92.1542 -24.9799 -92.3112 -4412.8 123.906 -38.935 142.255 -3919.27 ENERGY: 516 2852.7249 4034.0701 5850.4204 17.2204 -102016.2330 2815.1787 0.0000 0.0000 0.0000 -86446.6184 0.0000 -86446.6184 -86446.6184 0.0000 -4217.0191 -4231.6957 373612.4489 -4217.0191 -4231.6957 LINE MINIMIZER BRACKET: DX 0.000350673 0.000405688 DU -8.92357 11.9334 DUDX -50730 56.6332 58814.4 LINE MINIMIZER REDUCING GRADIENT FROM 142262 TO 142.262 PRESSURE: 517 -4352.55 -85.2543 -23.4472 -85.2543 -4409.06 140.629 -23.4472 140.629 -3883.65 GPRESSURE: 517 -4381.07 -82.4943 -24.2315 -81.5663 -4433.3 119.986 -36.6231 140.358 -3915.55 ENERGY: 517 2831.5547 4020.4539 5849.2898 17.4224 -102020.3952 2810.2140 0.0000 0.0000 0.0000 -86491.4603 0.0000 -86491.4603 -86491.4603 0.0000 -4215.0869 -4243.3096 373612.4489 -4215.0869 -4243.3096 PRESSURE: 518 -4361.03 -78.1138 -25.7401 -78.1138 -4421 139.254 -25.7401 139.254 -3872.88 GPRESSURE: 518 -4399.15 -72.5583 -23.3879 -70.5698 -4454.39 116.326 -34.2575 138.675 -3911.89 ENERGY: 518 2823.1836 4010.6957 5848.3396 17.7653 -102024.5916 2806.5404 0.0000 0.0000 0.0000 -86518.0671 0.0000 -86518.0671 -86518.0671 0.0000 -4218.3027 -4255.1422 373612.4489 -4218.3027 -4255.1422 PRESSURE: 519 -4393.01 -62.7082 -30.7205 -62.7082 -4462.2 137.47 -30.7205 137.47 -3865.92 GPRESSURE: 519 -4435.72 -51.5725 -21.8343 -47.5354 -4498.29 109.393 -29.7535 135.514 -3905 ENERGY: 519 2844.6825 4002.7856 5846.9826 18.8898 -102033.2620 2803.0301 0.0000 0.0000 0.0000 -86516.8914 0.0000 -86516.8914 -86516.8914 0.0000 -4240.3753 -4279.6665 373612.4489 -4240.3753 -4279.6665 LINE MINIMIZER BRACKET: DX 0.000379041 0.000758081 DU -26.6067 1.17565 DUDX -94197.2 -46238.4 49414.8 PRESSURE: 520 -4373.98 -70.7965 -28.1407 -70.7965 -4438.02 138.205 -28.1407 138.205 -3867.13 GPRESSURE: 520 -4416.75 -62.5456 -22.6704 -59.554 -4475.31 112.881 -32.095 137.085 -3908.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 2827.2292 4004.9341 5847.5926 18.2347 -102028.7422 2804.2059 0.0000 0.0000 0.0000 -86526.5456 0.0000 -86526.5456 -86526.5456 0.0000 -4226.3782 -4266.8625 373612.4489 -4226.3782 -4266.8625 LINE MINIMIZER BRACKET: DX 0.00036674 0.000391341 DU -8.47855 9.6542 DUDX -46238.4 74.103 49414.8 LINE MINIMIZER REDUCING GRADIENT FROM 120385 TO 120.385 PRESSURE: 521 -4408.4 -74.3116 -24.8817 -74.3116 -4468.99 140.886 -24.8817 140.886 -3907.28 GPRESSURE: 521 -4415.94 -67.0507 -20.2305 -63.3743 -4473.15 119.429 -28.346 144.81 -3919.08 ENERGY: 521 2828.8059 3996.0111 5846.4168 17.3783 -102054.4194 2802.0195 0.0000 0.0000 0.0000 -86563.7878 0.0000 -86563.7878 -86563.7878 0.0000 -4261.5573 -4269.3907 373612.4489 -4261.5573 -4269.3907 PRESSURE: 522 -4446.99 -77.2106 -21.8651 -77.2106 -4504.92 143.735 -21.8651 143.735 -3951.45 GPRESSURE: 522 -4415.36 -71.0896 -17.8267 -66.7315 -4471.65 126.137 -24.655 152.702 -3929.99 ENERGY: 522 2841.5384 3990.9669 5845.4126 16.7844 -102080.1107 2800.7862 0.0000 0.0000 0.0000 -86584.6223 0.0000 -86584.6223 -86584.6223 0.0000 -4301.1204 -4272.3343 373612.4489 -4301.1204 -4272.3343 PRESSURE: 523 -4536.98 -81.4629 -16.6128 -81.4629 -4591.48 149.789 -16.6128 149.789 -4052.5 GPRESSURE: 523 -4415.19 -78.0322 -13.1469 -72.3618 -4470.46 139.903 -17.4921 168.813 -3953.51 ENERGY: 523 2900.5172 3992.4154 5843.9298 16.4011 -102131.7660 2801.1657 0.0000 0.0000 0.0000 -86577.3369 0.0000 -86577.3369 -86577.3369 0.0000 -4393.6535 -4279.7160 373612.4489 -4393.6535 -4279.7160 LINE MINIMIZER BRACKET: DX 0.000377314 0.000754627 DU -20.8345 7.28541 DUDX -76994.7 -33634.3 53026.9 PRESSURE: 524 -4479.98 -79.1334 -19.7077 -79.1334 -4536.18 146.024 -19.7077 146.024 -3988.83 GPRESSURE: 524 -4415.19 -73.9956 -15.9935 -69.1181 -4470.86 131.427 -21.8453 158.908 -3938.99 ENERGY: 524 2859.1397 3989.7091 5844.7526 16.5067 -102100.1849 2800.4836 0.0000 0.0000 0.0000 -86589.5931 0.0000 -86589.5931 -86589.5931 0.0000 -4334.9960 -4275.0140 373612.4489 -4334.9960 -4275.0140 LINE MINIMIZER BRACKET: DX 0.000293164 0.000461463 DU -4.97081 12.2562 DUDX -33634.3 39.9518 53026.9 LINE MINIMIZER REDUCING GRADIENT FROM 102177 TO 102.177 PRESSURE: 525 -4508.75 -76.0366 -22.8427 -76.0366 -4577.92 142.903 -22.8427 142.903 -4015.72 GPRESSURE: 525 -4422.45 -71.3927 -17.7137 -66.0775 -4490.99 127.379 -24.2035 154.257 -3943.83 ENERGY: 525 2859.4072 3984.3217 5843.9357 15.7982 -102124.4189 2799.6986 0.0000 0.0000 0.0000 -86621.2576 0.0000 -86621.2576 -86621.2576 0.0000 -4367.4647 -4285.7570 373612.4489 -4367.4647 -4285.7570 PRESSURE: 526 -4540.93 -72.591 -26.1416 -72.591 -4623.45 139.85 -26.1416 139.85 -4046.08 GPRESSURE: 526 -4429.86 -68.6247 -19.4392 -62.8586 -4511.63 123.153 -26.604 149.45 -3948.99 ENERGY: 526 2869.0070 3981.4493 5843.2992 15.3811 -102148.6304 2799.6364 0.0000 0.0000 0.0000 -86639.8574 0.0000 -86639.8574 -86639.8574 0.0000 -4403.4867 -4296.8277 373612.4489 -4403.4867 -4296.8277 PRESSURE: 527 -4616.49 -64.4829 -33.2192 -64.4829 -4725.94 134.19 -33.2192 134.19 -4117.16 GPRESSURE: 527 -4446.13 -62.3559 -22.8981 -55.6875 -4554.45 114.41 -31.5059 139.624 -3960.31 ENERGY: 527 2916.1203 3983.3203 5842.5619 15.4304 -102197.3232 2801.6894 0.0000 0.0000 0.0000 -86638.2009 0.0000 -86638.2009 -86638.2009 0.0000 -4486.5279 -4320.2954 373612.4489 -4486.5279 -4320.2954 LINE MINIMIZER BRACKET: DX 0.000373657 0.000747314 DU -18.5998 1.65647 DUDX -67390.5 -32593.7 36981.7 PRESSURE: 528 -4574.49 -69.0425 -29.3421 -69.0425 -4669.61 137.17 -29.3421 137.17 -4077.6 GPRESSURE: 528 -4437.28 -65.855 -21.026 -59.6692 -4531.5 119.148 -28.8444 144.926 -3954.1 ENERGY: 528 2886.4369 3981.0551 5842.8668 15.2569 -102171.4101 2800.2352 0.0000 0.0000 0.0000 -86645.5592 0.0000 -86645.5592 -86645.5592 0.0000 -4440.5685 -4307.6243 373612.4489 -4440.5685 -4307.6243 LINE MINIMIZER BRACKET: DX 0.000349864 0.00039745 DU -5.7018 7.35826 DUDX -32593.7 -19.0288 36981.7 LINE MINIMIZER REDUCING GRADIENT FROM 98402.1 TO 98.4021 PRESSURE: 529 -4541 -71.6971 -24.866 -71.6971 -4624.05 142.428 -24.866 142.428 -4051.17 GPRESSURE: 529 -4432.16 -68.7354 -16.8845 -62.9243 -4514.91 125.03 -23.3945 147.597 -3949.93 ENERGY: 529 2872.9017 3973.6341 5842.2431 15.0133 -102177.8374 2798.9464 0.0000 0.0000 0.0000 -86675.0989 0.0000 -86675.0989 -86675.0989 0.0000 -4405.4047 -4299.0015 373612.4489 -4405.4047 -4299.0015 PRESSURE: 530 -4510.67 -74.2635 -20.4268 -74.2635 -4581.77 147.571 -20.4268 147.571 -4027.49 GPRESSURE: 530 -4427.44 -71.5336 -12.7701 -66.089 -4498.92 130.748 -17.9585 150.102 -3945.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 2866.3356 3968.4479 5841.7148 14.8801 -102184.2768 2798.2520 0.0000 0.0000 0.0000 -86694.6463 0.0000 -86694.6463 -86694.6463 0.0000 -4373.3093 -4290.7691 373612.4489 -4373.3093 -4290.7691 PRESSURE: 531 -4459.72 -78.8121 -11.6598 -78.8121 -4507.29 157.645 -11.6598 157.645 -3988.29 GPRESSURE: 531 -4419.48 -76.5583 -4.62633 -71.8312 -4468.85 141.816 -7.11125 154.76 -3938.39 ENERGY: 531 2874.1224 3964.7743 5840.9447 14.9422 -102197.3001 2798.6450 0.0000 0.0000 0.0000 -86703.8715 0.0000 -86703.8715 -86703.8715 0.0000 -4318.4346 -4275.5734 373612.4489 -4318.4346 -4275.5734 PRESSURE: 532 -4396.53 -85.6538 5.67797 -85.6538 -4398.12 176.236 5.67797 176.236 -3942.59 GPRESSURE: 532 -4409.37 -84.4159 11.6973 -81.0572 -4415.97 161.88 14.8312 162.058 -3924.91 ENERGY: 532 2973.5347 3984.1729 5840.5437 16.3584 -102223.7217 2806.5646 0.0000 0.0000 0.0000 -86602.5475 0.0000 -86602.5475 -86602.5475 0.0000 -4245.7477 -4250.0848 373612.4489 -4245.7477 -4250.0848 LINE MINIMIZER BRACKET: DX 0.000701601 0.0014032 DU -9.22518 101.324 DUDX -41595.6 15218 129002 PRESSURE: 533 -4472.08 -77.6695 -14.0024 -77.6695 -4526 155 -14.0024 155 -3997.76 GPRESSURE: 533 -4421.39 -75.2826 -6.80633 -70.3688 -4476.71 138.923 -10.0268 153.585 -3940.38 ENERGY: 533 2869.2949 3964.8836 5841.1138 14.8828 -102193.7981 2798.3065 0.0000 0.0000 0.0000 -86705.3163 0.0000 -86705.3163 -86705.3163 0.0000 -4331.9452 -4279.4927 373612.4489 -4331.9452 -4279.4927 LINE MINIMIZER BRACKET: DX 0.000513406 0.000188195 DU -10.67 1.4448 DUDX -41595.6 -23.8519 15218 LINE MINIMIZER REDUCING GRADIENT FROM 121090 TO 121.09 PRESSURE: 534 -4424.36 -74.5186 -16.6146 -74.5186 -4502.19 141.717 -16.6146 141.717 -3942.43 GPRESSURE: 534 -4432.66 -72.2653 -14.1436 -67.2138 -4509.95 133.823 -13.814 144.594 -3940.13 ENERGY: 534 2847.0269 3959.3305 5839.4194 14.5416 -102214.5875 2798.4872 0.0000 0.0000 0.0000 -86755.7818 0.0000 -86755.7818 -86755.7818 0.0000 -4289.6611 -4294.2489 373612.4489 -4289.6611 -4294.2489 PRESSURE: 535 -4390.57 -70.4905 -20.0667 -70.4905 -4494.19 128.71 -20.0667 128.71 -3901.22 GPRESSURE: 535 -4444.31 -68.6615 -21.9911 -63.3843 -4544.92 128.378 -18.1172 135.256 -3941.37 ENERGY: 535 2857.1485 3962.4682 5838.1213 14.6441 -102235.6836 2801.5658 0.0000 0.0000 0.0000 -86761.7356 0.0000 -86761.7356 -86761.7356 0.0000 -4261.9969 -4310.2037 373612.4489 -4261.9969 -4310.2037 PRESSURE: 536 -4365.29 -60.0161 -29.9851 -60.0161 -4524.92 103.886 -29.9851 103.886 -3861.47 GPRESSURE: 536 -4469.27 -59.922 -39.5944 -53.9083 -4619.37 116.878 -28.7056 115.965 -3948.53 ENERGY: 536 2974.9191 3994.5664 5836.7296 16.1840 -102278.8439 2816.4754 0.0000 0.0000 0.0000 -86639.9693 0.0000 -86639.9693 -86639.9693 0.0000 -4250.5598 -4345.7246 373612.4489 -4250.5598 -4345.7246 LINE MINIMIZER BRACKET: DX 0.000601897 0.00120379 DU -5.95378 121.766 DUDX -47066.5 26986.2 175443 PRESSURE: 537 -4401.37 -72.0935 -18.7315 -72.0935 -4495.39 133.42 -18.7315 133.42 -3914.66 GPRESSURE: 537 -4440.06 -70.0741 -19.0842 -64.8906 -4532.03 130.392 -16.5126 138.695 -3940.75 ENERGY: 537 2849.6831 3960.3160 5838.5500 14.5551 -102227.9798 2800.1028 0.0000 0.0000 0.0000 -86764.7729 0.0000 -86764.7729 -86764.7729 0.0000 -4270.4751 -4304.2808 373612.4489 -4270.4751 -4304.2808 LINE MINIMIZER BRACKET: DX 0.000381671 0.000220225 DU -8.99104 3.03726 DUDX -47066.5 -115.317 26986.2 LINE MINIMIZER REDUCING GRADIENT FROM 92640.8 TO 92.6408 PRESSURE: 538 -4427.91 -61.7701 -7.47715 -61.7701 -4510 129.38 -7.47715 129.38 -3938.39 GPRESSURE: 538 -4448.2 -63.6371 -11.7077 -57.7443 -4527.72 124.012 -9.36358 135.479 -3945.1 ENERGY: 538 2851.2503 3963.8110 5836.0767 14.4413 -102275.6972 2801.2666 0.0000 0.0000 0.0000 -86808.8515 0.0000 -86808.8515 -86808.8515 0.0000 -4292.1018 -4307.0077 373612.4489 -4292.1018 -4307.0077 PRESSURE: 539 -4466.29 -50.213 3.50542 -50.213 -4537.84 125.498 3.50542 125.498 -3973.25 GPRESSURE: 539 -4457.29 -56.4755 -4.25503 -49.833 -4525.73 117.566 -2.27238 132.289 -3950.15 ENERGY: 539 2876.6474 3974.9795 5834.1391 15.1677 -102323.8914 2804.6068 0.0000 0.0000 0.0000 -86818.3508 0.0000 -86818.3508 -86818.3508 0.0000 -4325.7943 -4311.0581 373612.4489 -4325.7943 -4311.0581 PRESSURE: 540 -4577.83 -23.2807 24.7285 -23.2807 -4632.79 117.983 24.7285 117.983 -4076.77 GPRESSURE: 540 -4477.48 -39.8986 10.9247 -31.6367 -4528.22 104.384 11.8579 125.861 -3962.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 2998.8125 4020.5810 5831.7861 19.1123 -102421.5101 2817.8605 0.0000 0.0000 0.0000 -86733.3576 0.0000 -86733.3576 -86733.3576 0.0000 -4429.1271 -4322.8182 373612.4489 -4429.1271 -4322.8182 LINE MINIMIZER BRACKET: DX 0.000664454 0.00132891 DU -9.49933 84.9932 DUDX -40438.9 11783 116303 PRESSURE: 541 -4456.59 -52.9378 1.03306 -52.9378 -4530.39 126.341 1.03306 126.341 -3964.32 GPRESSURE: 541 -4455.17 -58.1615 -5.9603 -51.6962 -4525.98 119.011 -3.88595 132.991 -3948.86 ENERGY: 541 2868.8288 3971.7824 5834.5301 14.9305 -102312.9362 2803.6615 0.0000 0.0000 0.0000 -86819.2029 0.0000 -86819.2029 -86819.2029 0.0000 -4317.1015 -4310.0012 373612.4489 -4317.1015 -4310.0012 LINE MINIMIZER BRACKET: DX 0.00051435 0.000150104 DU -10.3514 0.852045 DUDX -40438.9 -16.3502 11783 LINE MINIMIZER REDUCING GRADIENT FROM 81792.7 TO 81.7927 PRESSURE: 542 -4492.33 -48.3855 -8.49939 -48.3855 -4580.42 126.116 -8.49939 126.116 -3993.13 GPRESSURE: 542 -4471.91 -56.1856 -15.3651 -50.6285 -4562.23 120.432 -11.0921 132.049 -3957.78 ENERGY: 542 2864.9623 3977.4647 5832.7059 15.5195 -102353.1466 2803.6911 0.0000 0.0000 0.0000 -86858.8032 0.0000 -86858.8032 -86858.8032 0.0000 -4355.2909 -4330.6428 373612.4489 -4355.2909 -4330.6428 PRESSURE: 543 -4537.72 -43.3427 -17.9566 -43.3427 -4640.88 125.686 -17.9566 125.686 -4031.46 GPRESSURE: 543 -4489.17 -53.749 -24.4939 -49.0495 -4599.53 121.297 -18.0964 130.506 -3967.32 ENERGY: 543 2880.1271 3990.0131 5831.1636 16.5931 -102393.5988 2805.4841 0.0000 0.0000 0.0000 -86870.2178 0.0000 -86870.2178 -86870.2178 0.0000 -4403.3513 -4352.0070 373612.4489 -4403.3513 -4352.0070 PRESSURE: 544 -4657.99 -32.1809 -36.476 -32.1809 -4793.13 124.368 -36.476 124.368 -4137.47 GPRESSURE: 544 -4525.63 -47.9389 -41.797 -44.7656 -4677.31 121.606 -31.3188 125.839 -3989.02 ENERGY: 544 2967.7099 4035.7020 5828.9050 20.1583 -102475.6576 2814.3802 0.0000 0.0000 0.0000 -86808.8022 0.0000 -86808.8022 -86808.8022 0.0000 -4529.5283 -4397.3231 373612.4489 -4529.5283 -4397.3231 LINE MINIMIZER BRACKET: DX 0.000653842 0.00130768 DU -11.4146 61.4155 DUDX -38902.9 4010.64 90028.5 PRESSURE: 545 -4532.76 -43.8967 -16.9877 -43.8967 -4634.36 125.721 -16.9877 125.721 -4027.17 GPRESSURE: 545 -4487.44 -54.04 -23.5668 -49.2566 -4595.75 121.217 -17.3783 130.668 -3966.31 ENERGY: 545 2877.7533 3988.4493 5831.3053 16.4642 -102389.5394 2805.2254 0.0000 0.0000 0.0000 -86870.3419 0.0000 -86870.3419 -86870.3419 0.0000 -4398.0977 -4349.8336 373612.4489 -4398.0977 -4349.8336 LINE MINIMIZER BRACKET: DX 0.000588457 6.53842e-05 DU -11.5387 0.124152 DUDX -38902.9 -282.317 4010.64 PRESSURE: 546 -4533.25 -43.8396 -17.0766 -43.8396 -4634.99 125.72 -17.0766 125.72 -4027.58 GPRESSURE: 546 -4487.61 -54.0085 -23.6514 -49.2343 -4596.11 121.228 -17.4417 130.655 -3966.4 ENERGY: 546 2877.9821 3988.6026 5831.2910 16.4769 -102389.9356 2805.2505 0.0000 0.0000 0.0000 -86870.3326 0.0000 -86870.3326 -86870.3326 0.0000 -4398.6087 -4350.0406 373612.4489 -4398.6087 -4350.0406 LINE MINIMIZER BRACKET: DX 0.000588457 6.53842e-06 DU -11.5387 0.00927935 DUDX -38902.9 -282.317 146.919 PRESSURE: 547 -4532.81 -43.8924 -16.9967 -43.8924 -4634.43 125.72 -16.9967 125.72 -4027.21 GPRESSURE: 547 -4487.46 -54.0382 -23.5755 -49.2558 -4595.78 121.217 -17.3847 130.666 -3966.32 ENERGY: 547 2877.7761 3988.4646 5831.3039 16.4654 -102389.5781 2805.2279 0.0000 0.0000 0.0000 -86870.3402 0.0000 -86870.3402 -86870.3402 0.0000 -4398.1478 -4349.8533 373612.4489 -4398.1478 -4349.8533 LINE MINIMIZER BRACKET: DX 0.000588457 6.53842e-07 DU -11.5387 0.00171102 DUDX -38902.9 -282.317 -239.4 PRESSURE: 548 -4532.76 -43.8967 -16.9877 -43.8967 -4634.36 125.721 -16.9877 125.721 -4027.17 GPRESSURE: 548 -4487.44 -54.04 -23.5668 -49.2566 -4595.75 121.217 -17.3783 130.668 -3966.31 ENERGY: 548 2877.7533 3988.4493 5831.3053 16.4642 -102389.5394 2805.2254 0.0000 0.0000 0.0000 -86870.3419 0.0000 -86870.3419 -86870.3419 0.0000 -4398.0977 -4349.8336 373612.4489 -4398.0977 -4349.8336 LINE MINIMIZER REDUCING GRADIENT FROM 80269 TO 80.269 PRESSURE: 549 -4500.74 -43.4801 -12.8668 -43.4801 -4569 129.579 -12.8668 129.579 -3988.62 GPRESSURE: 549 -4492.22 -52.9856 -16.974 -48.2882 -4563.29 127.886 -6.25194 133.458 -3969.38 ENERGY: 549 2857.5499 3984.9746 5829.6835 15.9041 -102397.8065 2803.1121 0.0000 0.0000 0.0000 -86906.5823 0.0000 -86906.5823 -86906.5823 0.0000 -4352.7861 -4341.6315 373612.4489 -4352.7861 -4341.6315 PRESSURE: 550 -4477.92 -42.2835 -9.09365 -42.2835 -4513.76 132.952 -9.09365 132.952 -3958.91 GPRESSURE: 550 -4497.98 -51.269 -10.5806 -46.6623 -4532.59 134.208 4.63149 135.872 -3973.29 TIMING: 550 CPU: 94.5493, 0.167494/step Wall: 94.5493, 0.167494/step, 0.160515 hours remaining, 2589.250000 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 2857.0625 3987.4493 5828.3466 15.6616 -102406.4909 2802.6325 0.0000 0.0000 0.0000 -86915.3385 0.0000 -86915.3385 -86915.3385 0.0000 -4316.8631 -4334.6195 373612.4489 -4316.8631 -4334.6195 PRESSURE: 551 -4460.16 -37.7797 -2.85665 -37.7797 -4434.47 138.164 -2.85665 138.164 -3925.75 GPRESSURE: 551 -4512.68 -46.1433 1.26579 -41.7386 -4477.24 145.83 25.3469 139.661 -3983.44 ENERGY: 551 2915.3802 4010.0945 5826.5635 16.1611 -102425.3817 2806.5984 0.0000 0.0000 0.0000 -86850.5839 0.0000 -86850.5839 -86850.5839 0.0000 -4273.4578 -4324.4513 373612.4489 -4273.4578 -4324.4513 LINE MINIMIZER BRACKET: DX 0.000622283 0.00124457 DU -8.75615 64.7545 DUDX -36158.4 7958.74 96365.4 PRESSURE: 552 -4481.37 -42.5457 -9.76856 -42.5457 -4522.99 132.348 -9.76856 132.348 -3963.61 GPRESSURE: 552 -4496.88 -51.614 -11.7394 -46.9896 -4538.02 133.063 2.66544 135.433 -3972.51 ENERGY: 552 2855.6903 3986.5637 5828.5666 15.6816 -102404.8942 2802.5981 0.0000 0.0000 0.0000 -86915.7940 0.0000 -86915.7940 -86915.7940 0.0000 -4322.6603 -4335.8023 373612.4489 -4322.6603 -4335.8023 LINE MINIMIZER BRACKET: DX 0.000509876 0.000112407 DU -9.21169 0.45554 DUDX -36158.4 -12.1244 7958.74 LINE MINIMIZER REDUCING GRADIENT FROM 96334.2 TO 96.3342 PRESSURE: 553 -4480.38 -45.9969 -15.5978 -45.9969 -4545.16 127.162 -15.5978 127.162 -3950.85 GPRESSURE: 553 -4521.24 -52.5811 -15.5653 -48.8641 -4577.16 128.27 -0.442058 126.494 -3986.3 ENERGY: 553 2839.9350 3983.6320 5827.1064 14.9561 -102421.2575 2802.4090 0.0000 0.0000 0.0000 -86953.2191 0.0000 -86953.2191 -86953.2191 0.0000 -4325.4607 -4361.5641 373612.4489 -4325.4607 -4361.5641 PRESSURE: 554 -4490.17 -48.3912 -21.8916 -48.3912 -4579.25 121.64 -21.8916 121.64 -3948.17 GPRESSURE: 554 -4546.7 -53.0796 -19.8158 -50.2358 -4618.76 123.335 -4.01969 117.394 -4000.74 ENERGY: 554 2845.3450 3987.3191 5826.1474 14.9437 -102438.2461 2804.1271 0.0000 0.0000 0.0000 -86960.3638 0.0000 -86960.3638 -86960.3638 0.0000 -4339.1955 -4388.7355 373612.4489 -4339.1955 -4388.7355 PRESSURE: 555 -4541.93 -50.0288 -35.001 -50.0288 -4682.2 108.971 -35.001 108.971 -3972.77 GPRESSURE: 555 -4600.79 -52.7277 -28.7485 -51.629 -4708.38 112.583 -11.7451 98.2865 -4031.38 ENERGY: 555 2919.4709 4014.6396 5825.6513 16.9932 -102473.6989 2813.3776 0.0000 0.0000 0.0000 -86883.5663 0.0000 -86883.5663 -86883.5663 0.0000 -4398.9672 -4446.8507 373612.4489 -4398.9672 -4446.8507 LINE MINIMIZER BRACKET: DX 0.000545499 0.001091 DU -7.14474 76.7975 DUDX -40704 14879.1 125805 PRESSURE: 556 -4486.37 -47.8939 -20.1915 -47.8939 -4568.97 123.164 -20.1915 123.164 -3947.86 GPRESSURE: 556 -4539.69 -53.0275 -18.6649 -49.9574 -4607.4 124.682 -3.04151 119.851 -3996.8 ENERGY: 556 2841.8441 3985.6913 5826.3528 14.8782 -102433.5937 2803.4829 0.0000 0.0000 0.0000 -86961.3442 0.0000 -86961.3442 -86961.3442 0.0000 -4334.4007 -4381.2962 373612.4489 -4334.4007 -4381.2962 LINE MINIMIZER BRACKET: DX 0.00040044 0.000145059 DU -8.12518 0.98044 DUDX -40704 105.908 14879.1 PRESSURE: 557 -4485.52 -47.7292 -19.7127 -47.7292 -4566.27 123.547 -19.7127 123.547 -3947.92 GPRESSURE: 557 -4537.83 -52.9908 -18.3364 -49.8576 -4604.29 125.018 -2.76164 120.493 -3995.73 ENERGY: 557 2841.1407 3985.3246 5826.4158 14.8689 -102432.3387 2803.3291 0.0000 0.0000 0.0000 -86961.2597 0.0000 -86961.2597 -86961.2597 0.0000 -4333.2354 -4379.2828 373612.4489 -4333.2354 -4379.2828 LINE MINIMIZER BRACKET: DX 4.0044e-05 0.000145059 DU -0.0845575 0.98044 DUDX -3973.86 105.908 14879.1 PRESSURE: 558 -4486.29 -47.883 -20.1439 -47.883 -4568.68 123.205 -20.1439 123.205 -3947.86 GPRESSURE: 558 -4539.5 -53.0289 -18.6317 -49.953 -4607.08 124.718 -3.01373 119.919 -3996.68 ENERGY: 558 2841.7687 3985.6530 5826.3590 14.8771 -102433.4625 2803.4671 0.0000 0.0000 0.0000 -86961.3377 0.0000 -86961.3377 -86961.3377 0.0000 -4334.2758 -4381.0889 373612.4489 -4334.2758 -4381.0889 LINE MINIMIZER BRACKET: DX 4.0044e-06 0.000145059 DU -0.0065942 0.98044 DUDX -302.022 105.908 14879.1 PRESSURE: 559 -4486.36 -47.8926 -20.1861 -47.8926 -4568.93 123.166 -20.1861 123.166 -3947.86 GPRESSURE: 559 -4539.67 -53.0274 -18.6612 -49.9569 -4607.37 124.684 -3.03813 119.856 -3996.79 ENERGY: 559 2841.8365 3985.6875 5826.3534 14.8781 -102433.5791 2803.4814 0.0000 0.0000 0.0000 -86961.3422 0.0000 -86961.3422 -86961.3422 0.0000 -4334.3866 -4381.2739 373612.4489 -4334.3866 -4381.2739 LINE MINIMIZER BRACKET: DX 4.0044e-07 0.000145059 DU -0.00204932 0.98044 DUDX 65.1107 105.908 14879.1 PRESSURE: 560 -4486.37 -47.8939 -20.1915 -47.8939 -4568.97 123.164 -20.1915 123.164 -3947.86 GPRESSURE: 560 -4539.69 -53.0275 -18.6649 -49.9574 -4607.4 124.682 -3.04151 119.851 -3996.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 2841.8441 3985.6913 5826.3528 14.8782 -102433.5937 2803.4829 0.0000 0.0000 0.0000 -86961.3442 0.0000 -86961.3442 -86961.3442 0.0000 -4334.4007 -4381.2962 373612.4489 -4334.4007 -4381.2962 LINE MINIMIZER REDUCING GRADIENT FROM 73594.9 TO 73.5949 PRESSURE: 561 -4528.83 -47.6997 -27.7654 -47.6997 -4594.22 131.714 -27.7654 131.714 -3995.76 GPRESSURE: 561 -4540.4 -51.5602 -26.3176 -50.6801 -4597.82 135.4 -11.0579 125.986 -4002.68 ENERGY: 561 2847.5238 3983.0231 5825.1369 14.7426 -102468.4190 2801.8280 0.0000 0.0000 0.0000 -86996.1646 0.0000 -86996.1646 -86996.1646 0.0000 -4372.9375 -4380.3013 373612.4489 -4372.9375 -4380.3013 PRESSURE: 562 -4579.59 -47.1875 -35.1971 -47.1875 -4627.89 140.435 -35.1971 140.435 -4050.71 GPRESSURE: 562 -4541.53 -49.9227 -33.8732 -51.2002 -4588.91 146.168 -19.0191 132.129 -4008.64 ENERGY: 562 2866.7490 3984.9877 5824.1389 14.7823 -102503.6827 2801.6012 0.0000 0.0000 0.0000 -87011.4236 0.0000 -87011.4236 -87011.4236 0.0000 -4419.3939 -4379.6961 373612.4489 -4419.3939 -4379.6961 PRESSURE: 563 -4705.12 -44.8404 -50.1214 -44.8404 -4720.98 158.082 -50.1214 158.082 -4182.14 GPRESSURE: 563 -4544.17 -45.751 -49.2151 -51.2609 -4573.63 167.643 -35.3162 144.233 -4021.13 ENERGY: 563 2945.9855 4002.8028 5822.7888 15.4006 -102575.5567 2805.4537 0.0000 0.0000 0.0000 -86983.1253 0.0000 -86983.1253 -86983.1253 0.0000 -4536.0784 -4379.6422 373612.4489 -4536.0784 -4379.6422 LINE MINIMIZER BRACKET: DX 0.000604775 0.00120955 DU -15.259 28.2983 DUDX -41322.3 -9011.57 55875.5 PRESSURE: 564 -4595.01 -46.9285 -37.2858 -46.9285 -4638.77 142.873 -37.2858 142.873 -4067.24 GPRESSURE: 564 -4541.76 -49.3771 -36.0072 -51.2464 -4586.58 149.158 -21.2735 133.824 -4010.31 ENERGY: 564 2874.5058 3986.3568 5823.8999 14.8250 -102513.5223 2801.7924 0.0000 0.0000 0.0000 -87012.1424 0.0000 -87012.1424 -87012.1424 0.0000 -4433.6729 -4379.5489 373612.4489 -4433.6729 -4379.5489 LINE MINIMIZER BRACKET: DX 0.000168171 0.00104138 DU -0.718794 29.0171 DUDX -9011.57 -15.1003 55875.5 LINE MINIMIZER REDUCING GRADIENT FROM 76071.2 TO 76.0712 PRESSURE: 565 -4623.16 -49.052 -34.7206 -49.052 -4675.3 132.055 -34.7206 132.055 -4080.02 GPRESSURE: 565 -4557.11 -50.8646 -31.3347 -52.6703 -4614.09 140.396 -17.2414 123.85 -4011.73 ENERGY: 565 2873.8087 3979.5349 5822.7462 14.8244 -102536.9319 2801.7082 0.0000 0.0000 0.0000 -87044.3096 0.0000 -87044.3096 -87044.3096 0.0000 -4459.4930 -4394.3089 373612.4489 -4459.4930 -4394.3089 PRESSURE: 566 -4658.83 -50.6914 -32.4247 -50.6914 -4720.22 121.412 -32.4247 121.412 -4100.46 GPRESSURE: 566 -4573.17 -51.8506 -26.9622 -53.578 -4642.72 131.765 -13.5257 113.989 -4014.06 ENERGY: 566 2887.8106 3977.8129 5821.8302 15.1115 -102560.7564 2802.9567 0.0000 0.0000 0.0000 -87055.2344 0.0000 -87055.2344 -87055.2344 0.0000 -4493.1719 -4409.9823 373612.4489 -4493.1719 -4409.9823 PRESSURE: 567 -4753.04 -52.6628 -28.693 -52.6628 -4835.63 100.8 -28.693 100.8 -4164.71 GPRESSURE: 567 -4607.72 -52.4869 -19.238 -54.002 -4703.69 115.141 -7.15875 94.8141 -4021.85 ENERGY: 567 2960.2984 3989.6115 5820.7129 16.5530 -102610.0022 2809.4912 0.0000 0.0000 0.0000 -87013.3352 0.0000 -87013.3352 -87013.3352 0.0000 -4584.4627 -4444.4173 373612.4489 -4584.4627 -4444.4173 LINE MINIMIZER BRACKET: DX 0.00056108 0.00112216 DU -10.9249 41.8992 DUDX -38383.4 -555.167 75660.4 PRESSURE: 568 -4666.87 -50.9644 -32.0213 -50.9644 -4730.22 119.312 -32.0213 119.312 -4105.46 GPRESSURE: 568 -4576.47 -51.9934 -26.1481 -53.7028 -4648.58 130.065 -12.8426 112.04 -4014.64 ENERGY: 568 2892.3828 3978.0792 5821.6756 15.2035 -102565.5732 2803.3671 0.0000 0.0000 0.0000 -87054.8650 0.0000 -87054.8650 -87054.8650 0.0000 -4500.8528 -4413.2283 373612.4489 -4500.8528 -4413.2283 LINE MINIMIZER BRACKET: DX 0.00056108 0.000112216 DU -10.9249 0.369445 DUDX -38383.4 -555.167 7030.76 PRESSURE: 569 -4659.6 -50.7176 -32.3919 -50.7176 -4721.2 121.202 -32.3919 121.202 -4100.96 GPRESSURE: 569 -4573.47 -51.8637 -26.8877 -53.5888 -4643.29 131.594 -13.465 113.794 -4014.13 ENERGY: 569 2888.2412 3977.8303 5821.8143 15.1202 -102561.2285 2802.9954 0.0000 0.0000 0.0000 -87055.2271 0.0000 -87055.2271 -87055.2271 0.0000 -4493.9167 -4410.2961 373612.4489 -4493.9167 -4410.2961 LINE MINIMIZER BRACKET: DX 0.00056108 1.12216e-05 DU -10.9249 0.00736139 DUDX -38383.4 -555.167 203.225 PRESSURE: 570 -4659.01 -50.6947 -32.4109 -50.6947 -4720.45 121.366 -32.4109 121.366 -4100.58 GPRESSURE: 570 -4573.23 -51.8509 -26.9384 -53.5779 -4642.85 131.728 -13.5053 113.946 -4014.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 2887.9088 3977.8167 5821.8265 15.1135 -102560.8678 2802.9655 0.0000 0.0000 0.0000 -87055.2368 0.0000 -87055.2368 -87055.2368 0.0000 -4493.3457 -4410.0575 373612.4489 -4493.3457 -4410.0575 LINE MINIMIZER BRACKET: DX 2.57184e-06 8.64976e-06 DU -0.00235765 0.00971904 DUDX -555.167 -381.396 203.225 PRESSURE: 571 -4659.08 -50.6952 -32.4088 -50.6952 -4720.55 121.344 -32.4088 121.344 -4100.63 GPRESSURE: 571 -4573.26 -51.85 -26.9322 -53.5767 -4642.91 131.71 -13.5002 113.925 -4014.1 ENERGY: 571 2887.9507 3977.8183 5821.8250 15.1143 -102560.9151 2802.9693 0.0000 0.0000 0.0000 -87055.2374 0.0000 -87055.2374 -87055.2374 0.0000 -4493.4195 -4410.0893 373612.4489 -4493.4195 -4410.0893 LINE MINIMIZER BRACKET: DX 1.096e-06 7.55376e-06 DU -0.000609912 0.010329 DUDX -381.396 -307.308 203.225 PRESSURE: 572 -4659.13 -50.7018 -32.4103 -50.7018 -4720.61 121.327 -32.4103 121.327 -4100.67 GPRESSURE: 572 -4573.28 -51.8557 -26.931 -53.5821 -4642.95 131.696 -13.4999 113.91 -4014.1 ENERGY: 572 2887.9796 3977.8195 5821.8239 15.1149 -102560.9481 2802.9719 0.0000 0.0000 0.0000 -87055.2382 0.0000 -87055.2382 -87055.2382 0.0000 -4493.4709 -4410.1119 373612.4489 -4493.4709 -4410.1119 LINE MINIMIZER BRACKET: DX 7.55376e-07 6.79838e-06 DU -0.000835456 0.0111644 DUDX -307.308 -256.27 203.225 PRESSURE: 573 -4659.18 -50.7029 -32.4079 -50.7029 -4720.67 121.315 -32.4079 121.315 -4100.7 GPRESSURE: 573 -4573.3 -51.8559 -26.9261 -53.5823 -4642.98 131.686 -13.4958 113.898 -4014.11 ENERGY: 573 2888.0057 3977.8206 5821.8230 15.1154 -102560.9766 2802.9742 0.0000 0.0000 0.0000 -87055.2377 0.0000 -87055.2377 -87055.2377 0.0000 -4493.5159 -4410.1308 373612.4489 -4493.5159 -4410.1308 LINE MINIMIZER BRACKET: DX 7.55376e-07 6.79838e-07 DU -0.000835456 0.000567133 DUDX -307.308 -256.27 -210.33 PRESSURE: 574 -4659.13 -50.7018 -32.4103 -50.7018 -4720.61 121.327 -32.4103 121.327 -4100.67 GPRESSURE: 574 -4573.28 -51.8557 -26.931 -53.5822 -4642.95 131.696 -13.4999 113.91 -4014.1 ENERGY: 574 2887.9796 3977.8195 5821.8239 15.1149 -102560.9481 2802.9719 0.0000 0.0000 0.0000 -87055.2382 0.0000 -87055.2382 -87055.2382 0.0000 -4493.4709 -4410.1119 373612.4489 -4493.4709 -4410.1119 LINE MINIMIZER REDUCING GRADIENT FROM 86792.5 TO 86.7925 PRESSURE: 575 -4608.25 -52.8607 -34.9432 -52.8607 -4667.9 124.508 -34.9432 124.508 -4063.87 GPRESSURE: 575 -4558.97 -53.0194 -29.8395 -52.6121 -4618.29 134.069 -17.9803 116.527 -4008.71 ENERGY: 575 2871.9130 3965.1785 5820.5263 15.5750 -102564.2963 2802.4971 0.0000 0.0000 0.0000 -87088.6064 0.0000 -87088.6064 -87088.6064 0.0000 -4446.6745 -4395.3230 373612.4489 -4446.6745 -4395.3230 PRESSURE: 576 -4565.71 -54.1303 -37.0692 -54.1303 -4624.34 127.611 -37.0692 127.611 -4035.53 GPRESSURE: 576 -4545.35 -53.5147 -32.3501 -50.9891 -4594.97 136.404 -22.0726 119.085 -4004.2 ENERGY: 576 2871.5232 3957.3402 5819.4818 16.3725 -102568.1530 2803.4771 0.0000 0.0000 0.0000 -87099.9581 0.0000 -87099.9581 -87099.9581 0.0000 -4408.5260 -4381.5063 373612.4489 -4408.5260 -4381.5063 PRESSURE: 577 -4505.37 -54.4985 -40.1282 -54.4985 -4564.6 133.082 -40.1282 133.082 -4004.1 GPRESSURE: 577 -4519.96 -52.9968 -36.2936 -46.2881 -4552.25 140.603 -29.1632 123.643 -3997.71 ENERGY: 577 2917.8736 3956.0686 5818.1342 18.9160 -102577.3020 2809.8819 0.0000 0.0000 0.0000 -87056.4277 0.0000 -87056.4277 -87056.4277 0.0000 -4358.0219 -4356.6393 373612.4489 -4358.0219 -4356.6393 LINE MINIMIZER BRACKET: DX 0.00051061 0.00102122 DU -11.3517 43.5304 DUDX -43707.6 -601.931 85814.8 PRESSURE: 578 -4558.19 -54.2973 -37.4572 -54.2973 -4616.75 128.22 -37.4572 128.22 -4030.87 GPRESSURE: 578 -4542.71 -53.5495 -32.8185 -50.6044 -4590.48 136.866 -22.8574 119.59 -4003.4 ENERGY: 578 2873.3279 3956.3488 5819.3031 16.5711 -102568.9891 2803.8493 0.0000 0.0000 0.0000 -87099.5889 0.0000 -87099.5889 -87099.5889 0.0000 -4401.9366 -4378.8624 373612.4489 -4401.9366 -4378.8624 LINE MINIMIZER BRACKET: DX 0.00051061 0.000102122 DU -11.3517 0.369254 DUDX -43707.6 -601.931 8024.97 PRESSURE: 579 -4564.95 -54.151 -37.1178 -54.151 -4623.55 127.663 -37.1178 127.663 -4035.04 GPRESSURE: 579 -4545.09 -53.5222 -32.4072 -50.9545 -4594.5 136.44 -22.1598 119.126 -4004.11 ENERGY: 579 2871.6755 3957.2324 5819.4635 16.3918 -102568.2290 2803.5117 0.0000 0.0000 0.0000 -87099.9542 0.0000 -87099.9542 -87099.9542 0.0000 -4407.8446 -4381.2331 373612.4489 -4407.8446 -4381.2331 LINE MINIMIZER BRACKET: DX 0.00051061 1.02122e-05 DU -11.3517 0.00390275 DUDX -43707.6 -601.931 260.683 PRESSURE: 580 -4565.49 -54.1355 -37.0814 -54.1355 -4624.1 127.633 -37.0814 127.633 -4035.39 GPRESSURE: 580 -4545.29 -53.5165 -32.3652 -50.9774 -4594.82 136.421 -22.097 119.104 -4004.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 2871.5691 3957.3070 5819.4762 16.3784 -102568.1814 2803.4876 0.0000 0.0000 0.0000 -87099.9631 0.0000 -87099.9631 -87099.9631 0.0000 -4408.3227 -4381.4279 373612.4489 -4408.3227 -4381.4279 LINE MINIMIZER BRACKET: DX 3.12319e-06 7.08901e-06 DU -0.00495933 0.00886208 DUDX -601.931 -338.126 260.683 PRESSURE: 581 -4565.43 -54.1397 -37.0843 -54.1397 -4624.04 127.636 -37.0843 127.636 -4035.35 GPRESSURE: 581 -4545.26 -53.52 -32.3686 -50.9777 -4594.78 136.422 -22.1027 119.105 -4004.17 ENERGY: 581 2871.5803 3957.2990 5819.4748 16.3798 -102568.1861 2803.4902 0.0000 0.0000 0.0000 -87099.9619 0.0000 -87099.9619 -87099.9619 0.0000 -4408.2713 -4381.4068 373612.4489 -4408.2713 -4381.4068 LINE MINIMIZER BRACKET: DX 3.12319e-06 7.54601e-07 DU -0.00495933 0.00114732 DUDX -601.931 -338.126 -274.424 PRESSURE: 582 -4565.49 -54.1355 -37.0814 -54.1355 -4624.1 127.633 -37.0814 127.633 -4035.39 GPRESSURE: 582 -4545.29 -53.5165 -32.3652 -50.9774 -4594.82 136.421 -22.097 119.104 -4004.18 ENERGY: 582 2871.5691 3957.3070 5819.4762 16.3784 -102568.1814 2803.4876 0.0000 0.0000 0.0000 -87099.9631 0.0000 -87099.9631 -87099.9631 0.0000 -4408.3227 -4381.4279 373612.4489 -4408.3227 -4381.4279 LINE MINIMIZER REDUCING GRADIENT FROM 71397.1 TO 71.3971 PRESSURE: 583 -4558.3 -51.4503 -34.2358 -51.4503 -4614.32 124.566 -34.2358 124.566 -4021.68 GPRESSURE: 583 -4561.22 -51.0697 -35.7724 -49.4702 -4609.64 132.968 -25.8592 116.946 -4009.66 ENERGY: 583 2861.5085 3950.7787 5818.0433 16.5321 -102582.3997 2804.9691 0.0000 0.0000 0.0000 -87130.5681 0.0000 -87130.5681 -87130.5681 0.0000 -4398.0996 -4393.5075 373612.4489 -4398.0996 -4393.5075 PRESSURE: 584 -4557.81 -48.4571 -31.4838 -48.4571 -4611.71 121.739 -31.4838 121.739 -4014.54 GPRESSURE: 584 -4577.68 -48.3929 -39.0777 -47.7746 -4625.31 129.681 -29.5675 114.981 -4015.65 ENERGY: 584 2863.2020 3948.2377 5816.7831 16.8760 -102596.9579 2807.6335 0.0000 0.0000 0.0000 -87144.2257 0.0000 -87144.2257 -87144.2257 0.0000 -4394.6893 -4406.2124 373612.4489 -4394.6893 -4406.2124 PRESSURE: 585 -4577.11 -41.612 -26.2441 -41.612 -4628.69 116.915 -26.2441 116.915 -4019.59 GPRESSURE: 585 -4612.33 -42.459 -45.4492 -43.9077 -4659.78 123.799 -36.8324 111.835 -4028.85 ENERGY: 585 2901.8516 3955.1113 5814.7708 18.1293 -102627.3043 2816.5883 0.0000 0.0000 0.0000 -87120.8530 0.0000 -87120.8530 -87120.8530 0.0000 -4408.4624 -4433.6555 373612.4489 -4408.4624 -4433.6555 LINE MINIMIZER BRACKET: DX 0.000547226 0.00109445 DU -13.6576 23.3727 DUDX -40506.8 -9614.01 52295.6 PRESSURE: 586 -4559.05 -47.4973 -30.6432 -47.4973 -4612.4 120.896 -30.6432 120.896 -4013.63 GPRESSURE: 586 -4582.91 -47.5557 -40.0889 -47.2426 -4630.38 128.684 -30.7 114.398 -4017.59 ENERGY: 586 2866.1175 3948.2597 5816.4266 17.0213 -102601.5575 2808.7041 0.0000 0.0000 0.0000 -87145.0283 0.0000 -87145.0283 -87145.0283 0.0000 -4395.0255 -4410.2939 373612.4489 -4395.0255 -4410.2939 LINE MINIMIZER BRACKET: DX 0.000169878 0.000924575 DU -0.802625 24.1753 DUDX -9614.01 -18.3688 52295.6 LINE MINIMIZER REDUCING GRADIENT FROM 84956.5 TO 84.9565 PRESSURE: 587 -4561.56 -45.0311 -29.1491 -45.0311 -4605.84 120.275 -29.1491 120.275 -4028.14 GPRESSURE: 587 -4566.46 -46.224 -39.6231 -45.7903 -4607.99 128.064 -31.2104 117.764 -4013.38 ENERGY: 587 2867.7345 3946.6949 5814.9214 16.2394 -102632.9991 2810.2492 0.0000 0.0000 0.0000 -87177.1597 0.0000 -87177.1597 -87177.1597 0.0000 -4398.5139 -4395.9429 373612.4489 -4398.5139 -4395.9429 PRESSURE: 588 -4571.71 -42.2422 -27.5399 -42.2422 -4607.2 119.82 -27.5399 119.82 -4050.15 GPRESSURE: 588 -4550.85 -44.5381 -39.0441 -44.016 -4586.48 127.626 -31.6386 121.282 -4010 ENERGY: 588 2881.6748 3948.9541 5813.6490 15.6719 -102665.0457 2813.0619 0.0000 0.0000 0.0000 -87192.0340 0.0000 -87192.0340 -87192.0340 0.0000 -4409.6869 -4382.4449 373612.4489 -4409.6869 -4382.4449 PRESSURE: 589 -4614.34 -35.5024 -24.6126 -35.5024 -4633.42 119.576 -24.6126 119.576 -4115.81 GPRESSURE: 589 -4521.56 -39.9398 -38.2271 -39.311 -4545.74 127.557 -32.8673 129.049 -4004.86 ENERGY: 589 2946.8349 3964.8901 5811.8002 15.1759 -102730.4559 2822.5754 0.0000 0.0000 0.0000 -87169.1794 0.0000 -87169.1794 -87169.1794 0.0000 -4454.5198 -4357.3839 373612.4489 -4454.5198 -4357.3839 LINE MINIMIZER BRACKET: DX 0.000480663 0.000961326 DU -14.8743 22.8546 DUDX -48927.1 -12755.6 60173.9 PRESSURE: 590 -4576.97 -41.2137 -27.0239 -41.2137 -4609.48 119.753 -27.0239 119.753 -4059.46 GPRESSURE: 590 -4545.52 -43.8909 -38.893 -43.3389 -4579.1 127.577 -31.8427 122.603 -4008.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 2889.4584 3950.6413 5813.2595 15.5240 -102676.2873 2814.3463 0.0000 0.0000 0.0000 -87193.0578 0.0000 -87193.0578 -87193.0578 0.0000 -4415.3020 -4377.8310 373612.4489 -4415.3020 -4377.8310 LINE MINIMIZER BRACKET: DX 0.00016784 0.000793486 DU -1.02379 23.8784 DUDX -12755.6 -85.0416 60173.9 PRESSURE: 591 -4579.81 -40.7266 -26.781 -40.7266 -4610.94 119.697 -26.781 119.697 -4064.22 GPRESSURE: 591 -4543.06 -43.5813 -38.823 -43.0198 -4575.7 127.53 -31.94 123.205 -4008.42 ENERGY: 591 2893.6654 3951.6005 5813.0852 15.4631 -102681.6661 2815.0085 0.0000 0.0000 0.0000 -87192.8434 0.0000 -87192.8434 -87192.8434 0.0000 -4418.3220 -4375.7257 373612.4489 -4418.3220 -4375.7257 LINE MINIMIZER BRACKET: DX 0.00016784 7.93486e-05 DU -1.02379 0.214353 DUDX -12755.6 -85.0416 5913.79 PRESSURE: 592 -4577.23 -41.1609 -27.0061 -41.1609 -4609.61 119.752 -27.0061 119.752 -4059.91 GPRESSURE: 592 -4545.26 -43.8546 -38.8926 -43.303 -4578.75 127.578 -31.8591 122.668 -4008.81 ENERGY: 592 2889.8639 3950.7325 5813.2418 15.5177 -102676.8134 2814.4109 0.0000 0.0000 0.0000 -87193.0467 0.0000 -87193.0467 -87193.0467 0.0000 -4415.5833 -4377.6080 373612.4489 -4415.5833 -4377.6080 LINE MINIMIZER BRACKET: DX 0.00016784 7.93486e-06 DU -1.02379 0.0110902 DUDX -12755.6 -85.0416 514.657 PRESSURE: 593 -4577 -41.21 -27.0224 -41.21 -4609.49 119.754 -27.0224 119.754 -4059.51 GPRESSURE: 593 -4545.49 -43.8886 -38.8933 -43.3367 -4579.07 127.579 -31.8443 122.612 -4008.87 ENERGY: 593 2889.4988 3950.6503 5813.2577 15.5234 -102676.3414 2814.3528 0.0000 0.0000 0.0000 -87193.0583 0.0000 -87193.0583 -87193.0583 0.0000 -4415.3316 -4377.8103 373612.4489 -4415.3316 -4377.8103 LINE MINIMIZER BRACKET: DX 7.93486e-07 7.14137e-06 DU -0.000583842 0.011674 DUDX -85.0416 -25.1043 514.657 LINE MINIMIZER REDUCING GRADIENT FROM 84988 TO 84.988 PRESSURE: 594 -4608.18 -48.0167 -25.1326 -48.0167 -4649.01 121.144 -25.1326 121.144 -4064.2 GPRESSURE: 594 -4565.3 -48.714 -31.0954 -44.6819 -4607.3 129.082 -27.1336 127.693 -4010.13 ENERGY: 594 2887.0332 3952.6963 5812.1284 14.6208 -102709.5616 2818.3979 0.0000 0.0000 0.0000 -87224.6850 0.0000 -87224.6850 -87224.6850 0.0000 -4440.4622 -4394.2402 373612.4489 -4440.4622 -4394.2402 PRESSURE: 595 -4646.78 -54.4613 -22.8352 -54.4613 -4696.68 122.502 -22.8352 122.502 -4075.72 GPRESSURE: 595 -4585.85 -53.2588 -23.0686 -45.7941 -4636.52 130.799 -22.165 132.912 -4011.56 ENERGY: 595 2896.4756 3958.5454 5811.2476 14.0404 -102743.2136 2823.7500 0.0000 0.0000 0.0000 -87239.1546 0.0000 -87239.1546 -87239.1546 0.0000 -4473.0608 -4411.3092 373612.4489 -4473.0608 -4411.3092 PRESSURE: 596 -4747.02 -66.3291 -16.9771 -66.3291 -4816.37 124.681 -16.9771 124.681 -4119.15 GPRESSURE: 596 -4629.98 -61.6252 -6.29513 -47.4421 -4697.78 134.499 -11.4164 143.42 -4014.89 ENERGY: 596 2951.2191 3981.6409 5810.1985 13.8497 -102812.0970 2838.5171 0.0000 0.0000 0.0000 -87216.6716 0.0000 -87216.6716 -87216.6716 0.0000 -4560.8478 -4447.5462 373612.4489 -4560.8478 -4447.5462 LINE MINIMIZER BRACKET: DX 0.000472686 0.000945372 DU -14.4696 22.4829 DUDX -48817.9 -12543.5 60439.4 PRESSURE: 597 -4662 -56.6408 -21.9471 -56.6408 -4715.14 122.924 -21.9471 122.924 -4081.38 GPRESSURE: 597 -4593.28 -54.8053 -20.2417 -46.1675 -4646.95 131.404 -20.3889 134.713 -4012.2 ENERGY: 597 2902.5069 3961.4479 5811.0000 13.9150 -102755.0567 2825.9078 0.0000 0.0000 0.0000 -87240.2791 0.0000 -87240.2791 -87240.2791 0.0000 -4486.1736 -4417.4749 373612.4489 -4486.1736 -4417.4749 LINE MINIMIZER BRACKET: DX 0.000163222 0.00078215 DU -1.12449 23.6074 DUDX -12543.5 9.98126 60439.4 LINE MINIMIZER REDUCING GRADIENT FROM 82777.4 TO 82.7774 PRESSURE: 598 -4620.58 -55.383 -29.6473 -55.383 -4669.87 129.338 -29.6473 129.338 -4054.35 GPRESSURE: 598 -4580.3 -53.2173 -27.9779 -42.5837 -4634 137.374 -29.7727 140.545 -4019.78 ENERGY: 598 2885.4091 3961.2031 5809.6228 13.6484 -102768.7763 2829.0156 0.0000 0.0000 0.0000 -87269.8774 0.0000 -87269.8774 -87269.8774 0.0000 -4448.2641 -4411.3600 373612.4489 -4448.2641 -4411.3600 PRESSURE: 599 -4586.87 -53.7636 -37.3024 -53.7636 -4631.97 135.996 -37.3024 135.996 -4034.3 GPRESSURE: 599 -4568.46 -51.2914 -35.6528 -38.6484 -4621.74 143.632 -39.105 146.629 -4027.97 ENERGY: 599 2881.0123 3965.1063 5808.4335 13.5778 -102783.0053 2833.2972 0.0000 0.0000 0.0000 -87281.5782 0.0000 -87281.5782 -87281.5782 0.0000 -4417.7140 -4406.0577 373612.4489 -4417.7140 -4406.0577 PRESSURE: 600 -4541.71 -49.5302 -52.4054 -49.5302 -4578.61 149.706 -52.4054 149.706 -4014.65 GPRESSURE: 600 -4547.33 -46.5471 -50.7751 -29.8898 -4599.55 156.72 -57.4998 159.217 -4045.73 TIMING: 600 CPU: 102.533, 0.159675/step Wall: 102.533, 0.159675/step, 0.150804 hours remaining, 2589.175781 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 2910.2102 3985.3031 5806.6355 14.0267 -102812.7425 2845.5129 0.0000 0.0000 0.0000 -87251.0540 0.0000 -87251.0540 -87251.0540 0.0000 -4378.3202 -4397.5344 373612.4489 -4378.3202 -4397.5344 LINE MINIMIZER BRACKET: DX 0.000466292 0.000932583 DU -11.7008 30.5243 DUDX -44287.7 -5836.19 71104.6 PRESSURE: 601 -4581 -53.4026 -38.8048 -53.4026 -4625.27 137.353 -38.8048 137.353 -4031.02 GPRESSURE: 601 -4566.17 -50.872 -37.1583 -37.8313 -4619.35 144.914 -40.9371 147.873 -4029.59 ENERGY: 601 2881.6540 3966.3836 5808.2186 13.5872 -102785.8600 2834.2972 0.0000 0.0000 0.0000 -87281.7194 0.0000 -87281.7194 -87281.7194 0.0000 -4412.4306 -4405.0379 373612.4489 -4412.4306 -4405.0379 LINE MINIMIZER BRACKET: DX 9.32583e-05 0.000839325 DU -0.141213 30.6655 DUDX -5836.19 1853.27 71104.6 PRESSURE: 602 -4582.6 -53.516 -38.3987 -53.516 -4627.06 136.964 -38.3987 136.964 -4031.88 GPRESSURE: 602 -4566.82 -51.0021 -36.7501 -38.0689 -4619.99 144.545 -40.4402 147.515 -4029.12 ENERGY: 602 2881.4269 3966.0156 5808.2770 13.5838 -102785.0660 2834.0172 0.0000 0.0000 0.0000 -87281.7455 0.0000 -87281.7455 -87281.7455 0.0000 -4413.8486 -4405.3090 373612.4489 -4413.8486 -4405.3090 LINE MINIMIZER BRACKET: DX 6.75963e-05 2.5662e-05 DU -0.167278 0.0260647 DUDX -5836.19 -262.521 1853.27 PRESSURE: 603 -4582.43 -53.5057 -38.4412 -53.5057 -4626.87 137.002 -38.4412 137.002 -4031.79 GPRESSURE: 603 -4566.75 -50.9899 -36.7929 -38.0455 -4619.91 144.58 -40.4924 147.55 -4029.17 ENERGY: 603 2881.4484 3966.0528 5808.2709 13.5841 -102785.1431 2834.0458 0.0000 0.0000 0.0000 -87281.7410 0.0000 -87281.7410 -87281.7410 0.0000 -4413.6974 -4405.2765 373612.4489 -4413.6974 -4405.2765 LINE MINIMIZER BRACKET: DX 6.75963e-05 2.63525e-06 DU -0.167278 0.00447518 DUDX -5836.19 -262.521 -45.2955 PRESSURE: 604 -4582.6 -53.516 -38.3987 -53.516 -4627.06 136.964 -38.3987 136.964 -4031.88 GPRESSURE: 604 -4566.82 -51.0021 -36.7501 -38.0689 -4619.99 144.545 -40.4402 147.515 -4029.12 ENERGY: 604 2881.4269 3966.0156 5808.2770 13.5838 -102785.0660 2834.0172 0.0000 0.0000 0.0000 -87281.7455 0.0000 -87281.7455 -87281.7455 0.0000 -4413.8486 -4405.3090 373612.4489 -4413.8486 -4405.3090 LINE MINIMIZER REDUCING GRADIENT FROM 70148.2 TO 70.1482 PRESSURE: 605 -4576.04 -50.6935 -29.3108 -50.6935 -4626.84 141.063 -29.3108 141.063 -4023.47 GPRESSURE: 605 -4581.11 -50.0904 -31.1929 -36.7878 -4639.56 145.451 -34.3056 146.775 -4043.11 ENERGY: 605 2867.2701 3967.8783 5806.7453 13.8594 -102802.8073 2838.3287 0.0000 0.0000 0.0000 -87308.7256 0.0000 -87308.7256 -87308.7256 0.0000 -4408.7832 -4421.2625 373612.4489 -4408.7832 -4421.2625 PRESSURE: 606 -4575.97 -47.6462 -20.2486 -47.6462 -4632.49 145.437 -20.2486 145.437 -4020.61 GPRESSURE: 606 -4596.56 -48.9966 -25.5584 -35.3161 -4659.69 146.594 -28.1087 146.248 -4057.57 ENERGY: 606 2863.4852 3973.2571 5805.4198 14.3748 -102820.9282 2843.6658 0.0000 0.0000 0.0000 -87320.7256 0.0000 -87320.7256 -87320.7256 0.0000 -4409.6898 -4437.9391 373612.4489 -4409.6898 -4437.9391 PRESSURE: 607 -4594.42 -40.5526 -2.30547 -40.5526 -4661.77 154.985 -2.30547 154.985 -4031.85 GPRESSURE: 607 -4630 -45.9807 -14.1477 -31.4955 -4701.95 149.612 -15.6255 145.872 -4088.11 ENERGY: 607 2887.0332 3994.5342 5803.3998 16.1000 -102858.3197 2857.5090 0.0000 0.0000 0.0000 -87299.7433 0.0000 -87299.7433 -87299.7433 0.0000 -4429.3490 -4473.3560 373612.4489 -4429.3490 -4473.3560 LINE MINIMIZER BRACKET: DX 0.000491784 0.000983569 DU -12 20.9822 DUDX -39642.3 -9131.48 52006.5 PRESSURE: 608 -4577.21 -46.636 -17.5868 -46.636 -4635.29 146.81 -17.5868 146.81 -4020.84 GPRESSURE: 608 -4601.41 -48.5852 -23.9014 -34.7819 -4665.81 146.995 -26.2883 146.143 -4061.99 ENERGY: 608 2864.3707 3975.5532 5805.0632 14.5750 -102826.4291 2845.4685 0.0000 0.0000 0.0000 -87321.3985 0.0000 -87321.3985 -87321.3985 0.0000 -4411.1170 -4443.0696 373612.4489 -4411.1170 -4443.0696 LINE MINIMIZER BRACKET: DX 0.00014741 0.000836159 DU -0.672979 21.6552 DUDX -9131.48 18.904 52006.5 LINE MINIMIZER REDUCING GRADIENT FROM 78202.9 TO 78.2029 PRESSURE: 609 -4595.63 -44.9069 -22.6006 -44.9069 -4665.45 147.364 -22.6006 147.364 -4040.32 GPRESSURE: 609 -4599.87 -48.7379 -27.4684 -33.8587 -4668.13 145.61 -29.7552 143.505 -4064.29 ENERGY: 609 2863.6951 3977.1883 5803.4655 14.9465 -102860.8035 2850.6355 0.0000 0.0000 0.0000 -87350.8726 0.0000 -87350.8726 -87350.8726 0.0000 -4433.8013 -4444.0954 373612.4489 -4433.8013 -4444.0954 PRESSURE: 610 -4619.87 -43.1192 -27.5897 -43.1192 -4701.75 147.967 -27.5897 147.967 -4065.63 GPRESSURE: 610 -4598.75 -48.9043 -30.9701 -32.9749 -4670.82 144.249 -33.1908 140.862 -4066.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 2870.9894 3981.4749 5802.0461 15.5014 -102895.5303 2856.7869 0.0000 0.0000 0.0000 -87368.7315 0.0000 -87368.7315 -87368.7315 0.0000 -4462.4167 -4445.4402 373612.4489 -4462.4167 -4445.4402 PRESSURE: 611 -4685.68 -39.182 -37.7461 -39.182 -4793.3 149.145 -37.7461 149.145 -4134.25 GPRESSURE: 611 -4597.74 -49.1627 -38.0363 -31.1446 -4677.66 141.457 -40.203 135.438 -4072.67 ENERGY: 611 2909.6684 3998.0068 5799.7332 17.1709 -102966.4274 2872.1739 0.0000 0.0000 0.0000 -87369.6742 0.0000 -87369.6742 -87369.6742 0.0000 -4537.7457 -4449.3579 373612.4489 -4537.7457 -4449.3579 PRESSURE: 612 -4884.43 -29.6265 -57.9099 -29.6265 -5050.46 150.552 -57.9099 150.552 -4342.38 GPRESSURE: 612 -4598.33 -49.3418 -51.5874 -27.2312 -4695.19 135.069 -53.903 123.431 -4086.87 ENERGY: 612 3085.2854 4062.9167 5797.1140 22.8300 -103113.0800 2916.3804 0.0000 0.0000 0.0000 -87228.5535 0.0000 -87228.5535 -87228.5535 0.0000 -4759.0925 -4460.1306 373612.4489 -4759.0925 -4460.1306 LINE MINIMIZER BRACKET: DX 0.000899224 0.00179845 DU -0.942644 141.121 DUDX -26867.9 25200.4 132538 PRESSURE: 613 -4651.16 -41.1767 -32.9286 -41.1767 -4746.28 148.642 -32.9286 148.642 -4098.29 GPRESSURE: 613 -4597.97 -49.098 -34.7171 -32.0691 -4674.2 142.864 -36.9006 138.124 -4069.65 ENERGY: 613 2887.0743 3988.7464 5800.7572 16.2755 -102932.1477 2864.2625 0.0000 0.0000 0.0000 -87375.0318 0.0000 -87375.0318 -87375.0318 0.0000 -4498.5754 -4447.2738 373612.4489 -4498.5754 -4447.2738 LINE MINIMIZER BRACKET: DX 0.000467568 0.000431656 DU -6.30021 5.35757 DUDX -26867.9 99.1853 25200.4 PRESSURE: 614 -4647.7 -41.3536 -32.4045 -41.3536 -4741.51 148.575 -32.4045 148.575 -4094.67 GPRESSURE: 614 -4597.99 -49.0552 -34.3541 -32.1401 -4673.83 143.002 -36.5404 138.403 -4069.28 ENERGY: 614 2885.0743 3987.8901 5800.8776 16.1890 -102928.4250 2863.4644 0.0000 0.0000 0.0000 -87374.9297 0.0000 -87374.9297 -87374.9297 0.0000 -4494.6275 -4447.0336 373612.4489 -4494.6275 -4447.0336 LINE MINIMIZER BRACKET: DX 4.67568e-05 0.000431656 DU -0.1021 5.35757 DUDX -2607.37 99.1853 25200.4 PRESSURE: 615 -4650.81 -41.1933 -32.8807 -41.1933 -4745.8 148.64 -32.8807 148.64 -4097.92 GPRESSURE: 615 -4597.97 -49.0929 -34.6847 -32.0754 -4674.17 142.881 -36.8688 138.155 -4069.61 ENERGY: 615 2886.8704 3988.6595 5800.7692 16.2668 -102931.7747 2864.1822 0.0000 0.0000 0.0000 -87375.0267 0.0000 -87375.0267 -87375.0267 0.0000 -4498.1771 -4447.2493 373612.4489 -4498.1771 -4447.2493 LINE MINIMIZER BRACKET: DX 4.67568e-06 0.000431656 DU -0.00504199 5.35757 DUDX -171.496 99.1853 25200.4 PRESSURE: 616 -4651.12 -41.1787 -32.9252 -41.1787 -4746.23 148.642 -32.9252 148.642 -4098.25 GPRESSURE: 616 -4597.97 -49.0979 -34.7151 -32.0701 -4674.2 142.865 -36.899 138.127 -4069.64 ENERGY: 616 2887.0539 3988.7377 5800.7584 16.2746 -102932.1086 2864.2545 0.0000 0.0000 0.0000 -87375.0295 0.0000 -87375.0295 -87375.0295 0.0000 -4498.5337 -4447.2696 373612.4489 -4498.5337 -4447.2696 LINE MINIMIZER BRACKET: DX 4.67568e-07 0.000431656 DU -0.00220829 5.35757 DUDX 72.1001 99.1853 25200.4 PRESSURE: 617 -4651.16 -41.1767 -32.9286 -41.1767 -4746.28 148.642 -32.9286 148.642 -4098.29 GPRESSURE: 617 -4597.97 -49.098 -34.7171 -32.0691 -4674.2 142.864 -36.9006 138.124 -4069.65 ENERGY: 617 2887.0743 3988.7464 5800.7572 16.2755 -102932.1476 2864.2625 0.0000 0.0000 0.0000 -87375.0317 0.0000 -87375.0317 -87375.0317 0.0000 -4498.5754 -4447.2738 373612.4489 -4498.5754 -4447.2738 LINE MINIMIZER REDUCING GRADIENT FROM 79313 TO 79.313 PRESSURE: 618 -4709.05 -34.9178 -21.621 -34.9178 -4792.29 146.663 -21.621 146.663 -4144.49 GPRESSURE: 618 -4636.07 -44.3812 -21.1163 -29.7981 -4692.83 143.338 -23.2496 141.721 -4095.39 ENERGY: 618 2893.5227 3992.0775 5798.0757 16.0273 -102996.7114 2878.7888 0.0000 0.0000 0.0000 -87418.2193 0.0000 -87418.2193 -87418.2193 0.0000 -4548.6107 -4474.7637 373612.4489 -4548.6107 -4474.7637 PRESSURE: 619 -4793.13 -27.4943 -10.1877 -27.4943 -4862.44 144.516 -10.1877 144.516 -4214.29 GPRESSURE: 619 -4676.76 -39.1982 -7.20858 -27.1313 -4712.84 143.877 -9.18932 145.388 -4122.03 ENERGY: 619 2938.4135 4006.5051 5796.0183 16.3430 -103062.6879 2897.5112 0.0000 0.0000 0.0000 -87407.8968 0.0000 -87407.8968 -87407.8968 0.0000 -4623.2864 -4503.8786 373612.4489 -4623.2864 -4503.8786 LINE MINIMIZER BRACKET: DX 0.000876855 0.000876855 DU -43.1876 10.3225 DUDX -79313 -18847 42375.2 PRESSURE: 620 -4732.22 -32.6899 -18.136 -32.6899 -4811.31 146.027 -18.136 146.027 -4163.4 GPRESSURE: 620 -4648.4 -42.7617 -16.8915 -28.9472 -4698.85 143.5 -18.9856 142.85 -4103.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 2903.2260 3995.3358 5797.3756 16.0650 -103016.8630 2884.0895 0.0000 0.0000 0.0000 -87420.7711 0.0000 -87420.7711 -87420.7711 0.0000 -4568.9756 -4483.5612 373612.4489 -4568.9756 -4483.5612 LINE MINIMIZER BRACKET: DX 0.000269865 0.000606989 DU -2.55177 12.8742 DUDX -18847 -97.7278 42375.2 PRESSURE: 621 -4737.73 -32.1838 -17.3402 -32.1838 -4815.91 145.887 -17.3402 145.887 -4167.96 GPRESSURE: 621 -4651.16 -42.4007 -15.9263 -28.7629 -4700.23 143.541 -18.0117 143.11 -4105.26 ENERGY: 621 2905.9110 3996.2135 5797.2263 16.0808 -103021.4059 2885.3374 0.0000 0.0000 0.0000 -87420.6368 0.0000 -87420.6368 -87420.6368 0.0000 -4573.8685 -4485.5513 373612.4489 -4573.8685 -4485.5513 LINE MINIMIZER BRACKET: DX 0.000269865 6.06989e-05 DU -2.55177 0.134235 DUDX -18847 -97.7278 4129.97 PRESSURE: 622 -4732.77 -32.6359 -18.0606 -32.6359 -4811.76 146.012 -18.0606 146.012 -4163.84 GPRESSURE: 622 -4648.68 -42.7215 -16.7993 -28.9255 -4698.98 143.503 -18.8938 142.874 -4103.61 ENERGY: 622 2903.4862 3995.4212 5797.3606 16.0665 -103017.3143 2884.2134 0.0000 0.0000 0.0000 -87420.7665 0.0000 -87420.7665 -87420.7665 0.0000 -4569.4567 -4483.7569 373612.4489 -4569.4567 -4483.7569 LINE MINIMIZER BRACKET: DX 0.000269865 6.06989e-06 DU -2.55177 0.00455247 DUDX -18847 -97.7278 324.803 PRESSURE: 623 -4732.28 -32.6859 -18.1271 -32.6859 -4811.35 146.026 -18.1271 146.026 -4163.43 GPRESSURE: 623 -4648.43 -42.7589 -16.881 -28.9463 -4698.86 143.5 -18.9747 142.852 -4103.45 ENERGY: 623 2903.2519 3995.3443 5797.3741 16.0651 -103016.9067 2884.1019 0.0000 0.0000 0.0000 -87420.7693 0.0000 -87420.7693 -87420.7693 0.0000 -4569.0222 -4483.5793 373612.4489 -4569.0222 -4483.5793 LINE MINIMIZER BRACKET: DX 0.000269865 6.06989e-07 DU -2.55177 0.00177081 DUDX -18847 -97.7278 -55.4851 PRESSURE: 624 -4732.22 -32.6899 -18.136 -32.6899 -4811.31 146.027 -18.136 146.027 -4163.4 GPRESSURE: 624 -4648.4 -42.7617 -16.8915 -28.9472 -4698.85 143.5 -18.9856 142.85 -4103.44 ENERGY: 624 2903.2260 3995.3358 5797.3756 16.0650 -103016.8630 2884.0895 0.0000 0.0000 0.0000 -87420.7711 0.0000 -87420.7711 -87420.7711 0.0000 -4568.9756 -4483.5612 373612.4489 -4568.9756 -4483.5612 LINE MINIMIZER REDUCING GRADIENT FROM 86662.3 TO 86.6623 PRESSURE: 625 -4679.34 -36.7616 -26.7402 -36.7616 -4774.57 150.302 -26.7402 150.302 -4137.08 GPRESSURE: 625 -4621.96 -46.6996 -24.8116 -36.1256 -4695.12 146.138 -25.1222 147.262 -4093.77 ENERGY: 625 2892.1847 3988.9526 5796.3654 15.4167 -103032.0778 2889.9714 0.0000 0.0000 0.0000 -87449.1870 0.0000 -87449.1870 -87449.1870 0.0000 -4530.3304 -4470.2857 373612.4489 -4530.3304 -4470.2857 PRESSURE: 626 -4633.36 -40.887 -35.2178 -40.887 -4744.59 154.691 -35.2178 154.691 -4117.14 GPRESSURE: 626 -4596.3 -50.6693 -32.6434 -43.3594 -4692.03 148.801 -31.182 151.701 -4084.52 ENERGY: 626 2891.5405 3985.6074 5795.5523 14.9539 -103047.6678 2896.9655 0.0000 0.0000 0.0000 -87463.0482 0.0000 -87463.0482 -87463.0482 0.0000 -4498.3662 -4457.6164 373612.4489 -4498.3662 -4457.6164 PRESSURE: 627 -4562.26 -48.8487 -52.3704 -48.8487 -4704.84 163.865 -52.3704 163.865 -4096.83 GPRESSURE: 627 -4547.44 -58.2585 -48.5778 -57.5375 -4687.62 154.296 -43.6478 160.77 -4067.6 ENERGY: 627 2921.4076 3988.0320 5794.5267 14.5830 -103080.2667 2914.4613 0.0000 0.0000 0.0000 -87447.2561 0.0000 -87447.2561 -87447.2561 0.0000 -4454.6445 -4434.2219 373612.4489 -4454.6445 -4434.2219 LINE MINIMIZER BRACKET: DX 0.000411643 0.000823285 DU -13.8611 15.7921 DUDX -51432.4 -16147.5 54747.5 PRESSURE: 628 -4614.69 -42.7538 -39.1649 -42.7538 -4733.06 156.73 -39.1649 156.73 -4110.23 GPRESSURE: 628 -4584.87 -52.4574 -36.3021 -46.6392 -4690.73 150.026 -34.0448 153.741 -4080.49 ENERGY: 628 2894.7043 3985.0902 5795.2474 14.8040 -103054.9362 2900.5437 0.0000 0.0000 0.0000 -87464.5467 0.0000 -87464.5467 -87464.5467 0.0000 -4485.9906 -4452.0334 373612.4489 -4485.9906 -4452.0334 LINE MINIMIZER BRACKET: DX 0.000188144 0.000635142 DU -1.49855 17.2907 DUDX -16147.5 10.9619 54747.5 LINE MINIMIZER REDUCING GRADIENT FROM 82640.2 TO 82.6402 PRESSURE: 629 -4581.79 -41.2238 -34.1479 -41.2238 -4695.49 164.939 -34.1479 164.939 -4074.38 GPRESSURE: 629 -4580.84 -46.7677 -32.7139 -41.8356 -4685.9 157.202 -27.5216 160.112 -4064.02 ENERGY: 629 2882.7150 3976.2977 5794.5721 14.1960 -103067.3481 2907.1359 0.0000 0.0000 0.0000 -87492.4313 0.0000 -87492.4313 -87492.4313 0.0000 -4450.5555 -4443.5902 373612.4489 -4450.5555 -4443.5902 PRESSURE: 630 -4555.4 -39.4097 -29.1638 -39.4097 -4664.27 172.971 -29.1638 172.971 -4044.65 GPRESSURE: 630 -4577.45 -40.8278 -29.1285 -36.7573 -4681.53 164.382 -21.0266 166.457 -4047.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 2879.6065 3970.3348 5794.0640 13.7936 -103080.1528 2914.7736 0.0000 0.0000 0.0000 -87507.5802 0.0000 -87507.5802 -87507.5802 0.0000 -4421.4405 -4435.6175 373612.4489 -4421.4405 -4435.6175 PRESSURE: 631 -4521.77 -35.5735 -18.8828 -35.5735 -4620.83 188.554 -18.8828 188.554 -4003.61 GPRESSURE: 631 -4572.23 -28.8174 -21.5964 -26.4445 -4674.1 178.802 -7.71162 179.205 -4016.58 ENERGY: 631 2899.9547 3966.9655 5793.5436 13.6162 -103106.9814 2933.3532 0.0000 0.0000 0.0000 -87499.5481 0.0000 -87499.5481 -87499.5481 0.0000 -4382.0695 -4420.9694 373612.4489 -4382.0695 -4420.9694 LINE MINIMIZER BRACKET: DX 0.000414067 0.000828134 DU -15.1489 8.0321 DUDX -51873.4 -21034.4 40996.6 PRESSURE: 632 -4541.13 -38.1268 -25.6169 -38.1268 -4646.55 178.365 -25.6169 178.365 -4027.92 GPRESSURE: 632 -4575.54 -36.7323 -26.5403 -33.2448 -4678.79 169.294 -16.4424 170.801 -4037.11 ENERGY: 632 2882.5861 3967.8935 5793.8120 13.6380 -103089.2058 2920.6245 0.0000 0.0000 0.0000 -87510.6517 0.0000 -87510.6517 -87510.6517 0.0000 -4405.2034 -4430.4789 373612.4489 -4405.2034 -4430.4789 LINE MINIMIZER BRACKET: DX 0.000283393 0.000544741 DU -3.07146 11.1036 DUDX -21034.4 130.334 40996.6 PRESSURE: 633 -4542.43 -38.2676 -25.9734 -38.2676 -4648.2 177.822 -25.9734 177.822 -4029.46 GPRESSURE: 633 -4575.73 -37.1551 -26.8014 -33.6069 -4679.07 168.794 -16.9037 170.357 -4038.17 ENERGY: 633 2882.1015 3968.0775 5793.8337 13.6492 -103088.2959 2920.0161 0.0000 0.0000 0.0000 -87510.6178 0.0000 -87510.6178 -87510.6178 0.0000 -4406.6987 -4430.9877 373612.4489 -4406.6987 -4430.9877 LINE MINIMIZER BRACKET: DX 2.83393e-05 0.000544741 DU -0.033886 11.1036 DUDX -1988.51 130.334 40996.6 PRESSURE: 634 -4541.27 -38.1397 -25.6581 -38.1397 -4646.72 178.307 -25.6581 178.307 -4028.08 GPRESSURE: 634 -4575.57 -36.7728 -26.5721 -33.2799 -4678.82 169.239 -16.4941 170.753 -4037.21 ENERGY: 634 2882.5357 3967.9113 5793.8141 13.6391 -103089.1192 2920.5635 0.0000 0.0000 0.0000 -87510.6555 0.0000 -87510.6555 -87510.6555 0.0000 -4405.3562 -4430.5342 373612.4489 -4405.3562 -4430.5342 LINE MINIMIZER BRACKET: DX 2.55054e-05 2.83393e-06 DU -0.0376418 0.00375574 DUDX -1988.51 -81.7005 130.334 LINE MINIMIZER REDUCING GRADIENT FROM 71889.9 TO 71.8899 PRESSURE: 635 -4544.98 -37.1221 -30.7314 -37.1221 -4651.81 173.034 -30.7314 173.034 -4035.37 GPRESSURE: 635 -4570.72 -30.4884 -32.6885 -28.4355 -4673.34 166.263 -22.2331 165.904 -4043.11 ENERGY: 635 2883.0482 3962.6286 5792.9645 13.4954 -103115.6226 2927.4178 0.0000 0.0000 0.0000 -87536.0680 0.0000 -87536.0680 -87536.0680 0.0000 -4410.7190 -4429.0561 373612.4489 -4410.7190 -4429.0561 PRESSURE: 636 -4554.22 -35.7694 -35.7194 -35.7694 -4662.4 167.846 -35.7194 167.846 -4047.92 GPRESSURE: 636 -4566.31 -23.9874 -38.7223 -23.3923 -4668.31 163.282 -27.8892 161.03 -4049.47 ENERGY: 636 2891.8703 3959.8975 5792.2094 13.4668 -103142.4996 2935.1650 0.0000 0.0000 0.0000 -87549.8906 0.0000 -87549.8906 -87549.8906 0.0000 -4421.5147 -4428.0305 373612.4489 -4421.5147 -4428.0305 PRESSURE: 637 -4588.56 -31.9071 -45.7244 -31.9071 -4699.81 157.959 -45.7244 157.959 -4088.71 GPRESSURE: 637 -4558.12 -10.1876 -50.8291 -12.5478 -4659.25 157.579 -39.2126 151.473 -4063.35 ENERGY: 637 2934.5980 3962.0791 5790.9851 13.7500 -103197.1079 2953.4712 0.0000 0.0000 0.0000 -87542.2245 0.0000 -87542.2245 -87542.2245 0.0000 -4459.0275 -4426.9071 373612.4489 -4459.0275 -4426.9071 LINE MINIMIZER BRACKET: DX 0.000433323 0.000866646 DU -13.8226 7.66614 DUDX -45174.3 -18317.6 35910.7 PRESSURE: 638 -4563.32 -34.5422 -39.1526 -34.5422 -4672.41 164.429 -39.1526 164.429 -4059.29 GPRESSURE: 638 -4563.34 -19.3595 -42.8614 -19.7542 -4664.92 161.308 -31.7662 157.763 -4053.93 ENERGY: 638 2902.5288 3959.4950 5791.7539 13.5118 -103160.6656 2940.9097 0.0000 0.0000 0.0000 -87552.4666 0.0000 -87552.4666 -87552.4666 0.0000 -4431.6737 -4427.3972 373612.4489 -4431.6737 -4427.3972 LINE MINIMIZER BRACKET: DX 0.000292211 0.000574435 DU -2.57601 10.2422 DUDX -18317.6 -115.977 35910.7 PRESSURE: 639 -4565.37 -34.2985 -39.8401 -34.2985 -4674.71 163.805 -39.8401 163.805 -4061.76 GPRESSURE: 639 -4562.75 -18.4513 -43.6879 -19.0422 -4664.31 160.965 -32.5439 157.163 -4054.79 ENERGY: 639 2905.0715 3959.5521 5791.6694 13.5267 -103164.2459 2942.0894 0.0000 0.0000 0.0000 -87552.3368 0.0000 -87552.3368 -87552.3368 0.0000 -4433.9481 -4427.2831 373612.4489 -4433.9481 -4427.2831 LINE MINIMIZER BRACKET: DX 0.000292211 5.74435e-05 DU -2.57601 0.129787 DUDX -18317.6 -115.977 3471.97 PRESSURE: 640 -4563.54 -34.5229 -39.2091 -34.5229 -4672.64 164.367 -39.2091 164.367 -4059.53 GPRESSURE: 640 -4563.3 -19.2731 -42.9318 -19.6882 -4664.87 161.275 -31.8318 157.703 -4054.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 2902.7764 3959.4987 5791.7453 13.5132 -103161.0321 2941.0269 0.0000 0.0000 0.0000 -87552.4716 0.0000 -87552.4716 -87552.4716 0.0000 -4431.9058 -4427.3944 373612.4489 -4431.9058 -4427.3944 LINE MINIMIZER BRACKET: DX 5.74435e-06 5.16991e-05 DU -0.00501252 0.1348 DUDX -115.977 242.714 3471.97 PRESSURE: 641 -4563.52 -34.5243 -39.201 -34.5243 -4672.62 164.374 -39.201 164.374 -4059.51 GPRESSURE: 641 -4563.31 -19.2818 -42.9219 -19.6948 -4664.87 161.278 -31.8229 157.709 -4054.01 ENERGY: 641 2902.7494 3959.4982 5791.7463 13.5130 -103160.9922 2941.0141 0.0000 0.0000 0.0000 -87552.4711 0.0000 -87552.4711 -87552.4711 0.0000 -4431.8804 -4427.3945 373612.4489 -4431.8804 -4427.3945 LINE MINIMIZER BRACKET: DX 6.25042e-07 5.16991e-05 DU -0.000514782 0.1348 DUDX 203.692 242.714 3471.97 PRESSURE: 642 -4563.54 -34.5229 -39.2091 -34.5229 -4672.64 164.367 -39.2091 164.367 -4059.53 GPRESSURE: 642 -4563.3 -19.2731 -42.9318 -19.6882 -4664.87 161.275 -31.8318 157.703 -4054.02 ENERGY: 642 2902.7764 3959.4987 5791.7453 13.5132 -103161.0321 2941.0269 0.0000 0.0000 0.0000 -87552.4716 0.0000 -87552.4716 -87552.4716 0.0000 -4431.9058 -4427.3944 373612.4489 -4431.9058 -4427.3944 LINE MINIMIZER REDUCING GRADIENT FROM 75850.6 TO 75.8506 PRESSURE: 643 -4588.74 -27.718 -38.8541 -27.718 -4686.19 164.423 -38.8541 164.423 -4069.86 GPRESSURE: 643 -4571.54 -12.4696 -43.0876 -15.2202 -4659.48 161.998 -33.0348 159.586 -4049.32 ENERGY: 643 2904.1184 3956.8559 5790.5764 13.6755 -103190.7784 2947.4127 0.0000 0.0000 0.0000 -87578.1396 0.0000 -87578.1396 -87578.1396 0.0000 -4448.2638 -4426.7833 373612.4489 -4448.2638 -4426.7833 PRESSURE: 644 -4619.57 -20.629 -38.4832 -20.629 -4705.28 164.662 -38.4832 164.662 -4085.96 GPRESSURE: 644 -4580.25 -5.42706 -43.2567 -10.507 -4654.52 162.908 -34.2335 161.625 -4045.33 ENERGY: 644 2912.7082 3956.9037 5789.5472 13.9874 -103221.0557 2954.7373 0.0000 0.0000 0.0000 -87593.1719 0.0000 -87593.1719 -87593.1719 0.0000 -4470.2693 -4426.7038 373612.4489 -4470.2693 -4426.7038 PRESSURE: 645 -4697.14 -5.70276 -37.6164 -5.70276 -4759.89 165.653 -37.6164 165.653 -4133.99 GPRESSURE: 645 -4598.09 9.28135 -43.5618 -0.448999 -4645.65 165.276 -36.5351 166.205 -4037.94 ENERGY: 645 2951.8108 3965.0454 5787.9089 15.0667 -103282.4428 2972.3431 0.0000 0.0000 0.0000 -87590.2679 0.0000 -87590.2679 -87590.2679 0.0000 -4530.3377 -4427.2273 373612.4489 -4530.3377 -4427.2273 LINE MINIMIZER BRACKET: DX 0.000410073 0.000820145 DU -15.0324 2.90406 DUDX -49569.6 -23124.9 30370.3 PRESSURE: 646 -4650.52 -14.3055 -38.1203 -14.3055 -4726.21 165.035 -38.1203 165.035 -4104.01 GPRESSURE: 646 -4587.84 0.822377 -43.387 -6.27264 -4650.45 163.873 -35.2403 163.561 -4041.86 ENERGY: 646 2926.0582 3959.1185 5788.7680 14.3802 -103247.4278 2961.8759 0.0000 0.0000 0.0000 -87597.2269 0.0000 -87597.2269 -87597.2269 0.0000 -4493.5810 -4426.7158 373612.4489 -4493.5810 -4426.7158 LINE MINIMIZER BRACKET: DX 0.00035562 0.000464525 DU -4.055 6.95906 DUDX -23124.9 -35.7315 30370.3 LINE MINIMIZER REDUCING GRADIENT FROM 73210.2 TO 73.2102 PRESSURE: 647 -4629.42 -13.949 -33.3141 -13.949 -4718.31 160.734 -33.3141 160.734 -4099.73 GPRESSURE: 647 -4581.11 -3.45501 -39.5751 -9.40643 -4655.53 161.257 -33.0057 160.928 -4040.92 ENERGY: 647 2914.6815 3957.3313 5787.5922 14.6123 -103264.2250 2967.9368 0.0000 0.0000 0.0000 -87622.0708 0.0000 -87622.0708 -87622.0708 0.0000 -4482.4879 -4425.8544 373612.4489 -4482.4879 -4425.8544 PRESSURE: 648 -4613.75 -13.533 -28.5194 -13.533 -4715.49 156.484 -28.5194 156.484 -4100.52 GPRESSURE: 648 -4574.63 -7.75378 -35.835 -12.5584 -4660.8 158.767 -30.8396 158.409 -4040.22 ENERGY: 648 2910.5872 3957.8032 5786.5713 14.9915 -103281.2784 2974.9304 0.0000 0.0000 0.0000 -87636.3947 0.0000 -87636.3947 -87636.3947 0.0000 -4476.5857 -4425.2173 373612.4489 -4476.5857 -4425.2173 PRESSURE: 649 -4599.17 -12.5211 -19.0012 -12.5211 -4725.25 147.677 -19.0012 147.677 -4117.2 GPRESSURE: 649 -4562.94 -16.4152 -28.6154 -18.8932 -4672.01 153.709 -26.7615 153.276 -4039.47 ENERGY: 649 2924.2339 3965.5192 5784.9884 16.1864 -103316.4330 2991.8431 0.0000 0.0000 0.0000 -87633.6621 0.0000 -87633.6621 -87633.6621 0.0000 -4480.5427 -4424.8026 373612.4489 -4480.5427 -4424.8026 LINE MINIMIZER BRACKET: DX 0.000410686 0.000821371 DU -14.3239 2.7326 DUDX -47722.2 -22189.5 29099.4 PRESSURE: 650 -4604.83 -13.084 -24.4047 -13.084 -4717.35 152.693 -24.4047 152.693 -4105.51 GPRESSURE: 650 -4569.51 -11.4623 -32.6887 -15.2652 -4665.7 156.568 -29.0596 156.179 -4040 TIMING: 650 CPU: 110.737, 0.164073/step Wall: 110.737, 0.164073/step, 0.152679 hours remaining, 2589.046875 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 2912.9427 3960.0491 5785.8085 15.4399 -103296.5508 2981.7946 0.0000 0.0000 0.0000 -87640.5160 0.0000 -87640.5160 -87640.5160 0.0000 -4475.8960 -4425.0687 373612.4489 -4475.8960 -4425.0687 LINE MINIMIZER BRACKET: DX 0.00035714 0.000464231 DU -4.12131 6.8539 DUDX -22189.5 67.1857 29099.4 LINE MINIMIZER REDUCING GRADIENT FROM 75934.3 TO 75.9343 PRESSURE: 651 -4600.89 -3.4874 -21.0786 -3.4874 -4687.08 151.007 -21.0786 151.007 -4089.61 GPRESSURE: 651 -4580.32 -6.33536 -29.513 -6.57826 -4657.01 156.091 -25.1276 154.734 -4045.58 ENERGY: 651 2900.6318 3958.3319 5784.7357 15.3271 -103312.8849 2988.7962 0.0000 0.0000 0.0000 -87665.0623 0.0000 -87665.0623 -87665.0623 0.0000 -4459.1923 -4427.6383 373612.4489 -4459.1923 -4427.6383 PRESSURE: 652 -4602.71 6.47112 -17.7003 6.47112 -4662.13 149.471 -17.7003 149.471 -4079.19 GPRESSURE: 652 -4591.72 -0.929301 -26.243 2.35612 -4648.59 155.682 -21.0917 153.337 -4051.78 ENERGY: 652 2895.8453 3959.0102 5783.7862 15.3253 -103329.6355 2996.7196 0.0000 0.0000 0.0000 -87678.9489 0.0000 -87678.9489 -87678.9489 0.0000 -4448.0102 -4430.6962 373612.4489 -4448.0102 -4430.6962 PRESSURE: 653 -4622.86 27.1958 -10.6711 27.1958 -4628.31 146.145 -10.6711 146.145 -4074.43 GPRESSURE: 653 -4615.47 10.4241 -19.3013 20.6991 -4632.65 154.399 -12.5845 150.002 -4065.7 ENERGY: 653 2908.7471 3967.5883 5782.2573 15.6536 -103364.1561 3015.4587 0.0000 0.0000 0.0000 -87674.4510 0.0000 -87674.4510 -87674.4510 0.0000 -4441.8697 -4437.9395 373612.4489 -4441.8697 -4437.9395 LINE MINIMIZER BRACKET: DX 0.000394816 0.000789632 DU -13.8866 4.49783 DUDX -48713 -21468.8 33191.2 PRESSURE: 654 -4607.88 14.5131 -14.9889 14.5131 -4646.17 148.111 -14.9889 148.111 -4074.72 GPRESSURE: 654 -4600.78 3.44938 -23.5897 9.50903 -4642.11 155.16 -17.8247 152.018 -4057.01 ENERGY: 654 2897.3679 3961.2468 5783.1230 15.4022 -103343.0310 3003.6541 0.0000 0.0000 0.0000 -87682.2371 0.0000 -87682.2371 -87682.2371 0.0000 -4442.9205 -4433.3011 373612.4489 -4442.9205 -4433.3011 LINE MINIMIZER BRACKET: DX 0.000312029 0.000477604 DU -3.2882 7.78602 DUDX -21468.8 94.0154 33191.2 PRESSURE: 655 -4607.23 13.706 -15.2567 13.706 -4647.61 148.235 -15.2567 148.235 -4075 GPRESSURE: 655 -4599.89 3.01043 -23.8542 8.79461 -4642.75 155.2 -18.1475 152.14 -4056.46 ENERGY: 655 2897.0052 3960.9554 5783.1859 15.3914 -103341.6873 3002.9334 0.0000 0.0000 0.0000 -87682.2160 0.0000 -87682.2160 -87682.2160 0.0000 -4443.2833 -4433.0351 373612.4489 -4443.2833 -4433.0351 LINE MINIMIZER BRACKET: DX 3.12029e-05 0.000477604 DU -0.0210442 7.78602 DUDX -2064.52 94.0154 33191.2 PRESSURE: 656 -4607.81 14.4335 -15.0145 14.4335 -4646.31 148.129 -15.0145 148.129 -4074.74 GPRESSURE: 656 -4600.69 3.40674 -23.615 9.43849 -4642.18 155.17 -17.8563 152.036 -4056.95 ENERGY: 656 2897.3295 3961.2170 5783.1293 15.4011 -103342.8965 3003.5817 0.0000 0.0000 0.0000 -87682.2380 0.0000 -87682.2380 -87682.2380 0.0000 -4442.9554 -4433.2746 373612.4489 -4442.9554 -4433.2746 LINE MINIMIZER BRACKET: DX 2.80826e-05 3.12029e-06 DU -0.0220103 0.000966121 DUDX -2064.52 -121.987 94.0154 PRESSURE: 657 -4607.82 14.4443 -15.0112 14.4443 -4646.3 148.126 -15.0112 148.126 -4074.74 GPRESSURE: 657 -4600.71 3.4125 -23.6119 9.44821 -4642.17 155.168 -17.8522 152.033 -4056.96 ENERGY: 657 2897.3349 3961.2212 5783.1284 15.4012 -103342.9179 3003.5919 0.0000 0.0000 0.0000 -87682.2403 0.0000 -87682.2403 -87682.2403 0.0000 -4442.9529 -4433.2809 373612.4489 -4442.9529 -4433.2809 LINE MINIMIZER BRACKET: DX 4.40945e-07 2.67934e-06 DU -0.00229886 0.00326498 DUDX -121.987 -91.449 94.0154 PRESSURE: 658 -4607.83 14.452 -15.0085 14.452 -4646.28 148.122 -15.0085 148.122 -4074.73 GPRESSURE: 658 -4600.72 3.41677 -23.6092 9.45511 -4642.17 155.165 -17.849 152.029 -4056.96 ENERGY: 658 2897.3382 3961.2237 5783.1278 15.4013 -103342.9281 3003.5981 0.0000 0.0000 0.0000 -87682.2389 0.0000 -87682.2389 -87682.2389 0.0000 -4442.9484 -4433.2816 373612.4489 -4442.9484 -4433.2816 LINE MINIMIZER BRACKET: DX 4.40945e-07 2.67934e-07 DU -0.00229886 0.00145057 DUDX -121.987 -91.449 -72.8733 PRESSURE: 659 -4607.82 14.4443 -15.0112 14.4443 -4646.3 148.126 -15.0112 148.126 -4074.74 GPRESSURE: 659 -4600.71 3.4125 -23.6119 9.44822 -4642.17 155.168 -17.8522 152.033 -4056.96 ENERGY: 659 2897.3349 3961.2212 5783.1284 15.4012 -103342.9179 3003.5919 0.0000 0.0000 0.0000 -87682.2403 0.0000 -87682.2403 -87682.2403 0.0000 -4442.9529 -4433.2809 373612.4489 -4442.9529 -4433.2809 LINE MINIMIZER REDUCING GRADIENT FROM 78106.2 TO 78.1062 PRESSURE: 660 -4624.9 8.87468 -14.164 8.87468 -4671.97 146.115 -14.164 146.115 -4080.82 GPRESSURE: 660 -4605.57 -1.67974 -22.0831 5.23101 -4658.91 152.791 -16.5803 150.535 -4064.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 2894.2867 3965.1643 5781.9054 14.7791 -103373.7847 3010.9907 0.0000 0.0000 0.0000 -87706.6585 0.0000 -87706.6585 -87706.6585 0.0000 -4459.2336 -4442.9426 373612.4489 -4459.2336 -4442.9426 PRESSURE: 661 -4647.44 3.41774 -13.4535 3.41774 -4703.24 144.268 -13.4535 144.268 -4092.3 GPRESSURE: 661 -4610.56 -6.77655 -20.7137 1.00327 -4676.02 150.52 -15.4492 149.113 -4072 ENERGY: 661 2899.1030 3971.6111 5780.7983 14.3187 -103404.8477 3019.3523 0.0000 0.0000 0.0000 -87719.6643 0.0000 -87719.6643 -87719.6643 0.0000 -4480.9919 -4452.8598 373612.4489 -4480.9919 -4452.8598 PRESSURE: 662 -4709.01 -6.79752 -12.1309 -6.79752 -4782.67 141.464 -12.1309 141.464 -4131.86 GPRESSURE: 662 -4621.02 -16.6215 -18.1301 -7.15413 -4711.55 146.749 -13.3265 146.943 -4088.54 ENERGY: 662 2932.4103 3992.0248 5778.9370 13.8781 -103467.8836 3039.0934 0.0000 0.0000 0.0000 -87711.5400 0.0000 -87711.5400 -87711.5400 0.0000 -4541.1792 -4473.7042 373612.4489 -4541.1792 -4473.7042 LINE MINIMIZER BRACKET: DX 0.000383347 0.000766694 DU -13.0058 8.12425 DUDX -48713.7 -19198.6 40320.8 PRESSURE: 663 -4664.82 0.0313336 -13.0226 0.0313336 -4726.3 143.296 -13.0226 143.296 -4102.54 GPRESSURE: 663 -4613.8 -9.99157 -19.868 -1.66501 -4687.21 149.256 -14.7605 148.374 -4077.07 ENERGY: 663 2906.3808 3977.0926 5780.1470 14.1071 -103424.9510 3025.2649 0.0000 0.0000 0.0000 -87721.9585 0.0000 -87721.9585 -87721.9585 0.0000 -4497.8862 -4459.3607 373612.4489 -4497.8862 -4459.3607 LINE MINIMIZER BRACKET: DX 0.000247011 0.000519682 DU -2.29422 10.4185 DUDX -19198.6 -101.251 40320.8 PRESSURE: 664 -4668.76 -0.655389 -12.9153 -0.655389 -4731.45 143.126 -12.9153 143.126 -4105.03 GPRESSURE: 664 -4614.49 -10.6502 -19.6765 -2.20688 -4689.59 149.02 -14.5966 148.247 -4078.2 ENERGY: 664 2908.3293 3978.3784 5780.0162 14.0711 -103429.2092 3026.5622 0.0000 0.0000 0.0000 -87721.8520 0.0000 -87721.8520 -87721.8520 0.0000 -4501.7473 -4460.7586 373612.4489 -4501.7473 -4460.7586 LINE MINIMIZER BRACKET: DX 0.000247011 5.19682e-05 DU -2.29422 0.106522 DUDX -19198.6 -101.251 3925.74 PRESSURE: 665 -4665.21 -0.0374863 -13.0059 -0.0374863 -4726.82 143.285 -13.0059 143.285 -4102.79 GPRESSURE: 665 -4613.87 -10.0577 -19.8427 -1.71906 -4687.46 149.238 -14.7381 148.368 -4077.19 ENERGY: 665 2906.5691 3977.2192 5780.1338 14.1034 -103425.3821 3025.3938 0.0000 0.0000 0.0000 -87721.9629 0.0000 -87721.9629 -87721.9629 0.0000 -4498.2735 -4459.5057 373612.4489 -4498.2735 -4459.5057 LINE MINIMIZER BRACKET: DX 5.19682e-06 4.67714e-05 DU -0.00434889 0.110871 DUDX -101.251 301.149 3925.74 PRESSURE: 666 -4665.16 -0.0271974 -13.0069 -0.0271974 -4726.76 143.289 -13.0069 143.289 -4102.75 GPRESSURE: 666 -4613.86 -10.0478 -19.8448 -1.71048 -4687.43 149.243 -14.7402 148.37 -4077.17 ENERGY: 666 2906.5441 3977.2024 5780.1355 14.1039 -103425.3264 3025.3767 0.0000 0.0000 0.0000 -87721.9637 0.0000 -87721.9637 -87721.9637 0.0000 -4498.2235 -4459.4879 373612.4489 -4498.2235 -4459.4879 LINE MINIMIZER BRACKET: DX 4.5092e-06 6.87627e-07 DU -0.00521272 0.000863835 DUDX -101.251 247.848 301.149 PRESSURE: 667 -4665.12 -0.0194365 -13.009 -0.0194365 -4726.71 143.288 -13.009 143.288 -4102.74 GPRESSURE: 667 -4613.85 -10.0403 -19.8475 -1.70403 -4687.41 149.243 -14.7427 148.37 -4077.16 ENERGY: 667 2906.5277 3977.1914 5780.1367 14.1042 -103425.2878 3025.3655 0.0000 0.0000 0.0000 -87721.9622 0.0000 -87721.9622 -87721.9622 0.0000 -4498.1887 -4459.4740 373612.4489 -4498.1887 -4459.4740 LINE MINIMIZER BRACKET: DX 4.5092e-07 6.87627e-07 DU -0.00147796 0.000863835 DUDX 212.982 247.848 301.149 PRESSURE: 668 -4665.16 -0.027197 -13.0069 -0.027197 -4726.76 143.289 -13.0069 143.289 -4102.75 GPRESSURE: 668 -4613.86 -10.0478 -19.8448 -1.71047 -4687.43 149.243 -14.7402 148.37 -4077.17 ENERGY: 668 2906.5441 3977.2024 5780.1355 14.1039 -103425.3264 3025.3767 0.0000 0.0000 0.0000 -87721.9637 0.0000 -87721.9637 -87721.9637 0.0000 -4498.2235 -4459.4879 373612.4489 -4498.2235 -4459.4879 LINE MINIMIZER REDUCING GRADIENT FROM 65822.3 TO 65.8223 PRESSURE: 669 -4658.02 1.37351 -13.8342 1.37351 -4725.27 142.335 -13.8342 142.335 -4108.95 GPRESSURE: 669 -4597.86 -7.74723 -20.0607 0.678443 -4672.23 149.762 -16.2615 149.147 -4070.86 ENERGY: 669 2906.1901 3980.7647 5779.0768 13.5710 -103454.6491 3030.5160 0.0000 0.0000 0.0000 -87744.5304 0.0000 -87744.5304 -87744.5304 0.0000 -4497.4136 -4446.9818 373612.4489 -4497.4136 -4446.9818 PRESSURE: 670 -4655.9 2.90548 -14.6325 2.90548 -4728.63 141.444 -14.6325 141.444 -4119.55 GPRESSURE: 670 -4582.32 -5.34959 -20.2514 3.14733 -4657.39 150.359 -17.7957 150.015 -4064.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 2911.7191 3986.2637 5778.1696 13.2636 -103484.3090 3036.4384 0.0000 0.0000 0.0000 -87758.4546 0.0000 -87758.4546 -87758.4546 0.0000 -4501.3598 -4434.7672 373612.4489 -4501.3598 -4434.7672 PRESSURE: 671 -4666.14 6.59536 -16.0641 6.59536 -4749.11 139.549 -16.0641 139.549 -4154.31 GPRESSURE: 671 -4552.06 -0.0519265 -20.52 8.55442 -4627.95 151.505 -20.8259 151.758 -4052.52 ENERGY: 671 2940.5286 4003.0604 5776.8144 13.3130 -103544.3806 3050.7225 0.0000 0.0000 0.0000 -87759.9417 0.0000 -87759.9417 -87759.9417 0.0000 -4523.1877 -4410.8434 373612.4489 -4523.1877 -4410.8434 PRESSURE: 672 -4742.95 15.8844 -18.3357 15.8844 -4846.57 135.015 -18.3357 135.015 -4276.27 GPRESSURE: 672 -4493.04 12.1008 -20.5918 20.7802 -4571.28 153.492 -26.8363 155.107 -4028.32 ENERGY: 672 3070.2288 4059.7689 5775.9301 15.9783 -103667.3662 3089.7772 0.0000 0.0000 0.0000 -87655.6827 0.0000 -87655.6827 -87655.6827 0.0000 -4621.9325 -4364.2157 373612.4489 -4621.9325 -4364.2157 LINE MINIMIZER BRACKET: DX 0.000817433 0.00163487 DU -1.48712 104.259 DUDX -23221.1 19833.1 107863 PRESSURE: 673 -4659.14 4.82059 -15.3657 4.82059 -4737.41 140.418 -15.3657 140.418 -4136.16 GPRESSURE: 673 -4565.88 -2.54608 -20.3474 6.01707 -4641.36 150.967 -19.3731 150.936 -4057.99 ENERGY: 673 2924.3859 3994.4091 5777.3588 13.1815 -103516.7598 3043.7686 0.0000 0.0000 0.0000 -87763.6559 0.0000 -87763.6559 -87763.6559 0.0000 -4510.9062 -4421.7401 373612.4489 -4510.9062 -4421.7401 LINE MINIMIZER BRACKET: DX 0.000443057 0.000374375 DU -5.20131 3.71419 DUDX -23221.1 48.947 19833.1 LINE MINIMIZER REDUCING GRADIENT FROM 69118.9 TO 69.1189 PRESSURE: 674 -4608.17 3.69308 -12.4497 3.69308 -4696.4 133.378 -12.4497 133.378 -4105.66 GPRESSURE: 674 -4566.93 -1.03464 -17.8441 6.02927 -4651.43 139.073 -17.6462 138.368 -4063.31 ENERGY: 674 2913.0633 3992.7981 5775.6193 13.0317 -103549.9142 3056.5836 0.0000 0.0000 0.0000 -87798.8182 0.0000 -87798.8182 -87798.8182 0.0000 -4470.0794 -4427.2207 373612.4489 -4470.0794 -4427.2207 PRESSURE: 675 -4575.94 3.36553 -9.76507 3.36553 -4675.54 126.441 -9.76507 126.441 -4093.93 GPRESSURE: 675 -4568.66 0.736318 -15.5722 6.2708 -4663.24 127.128 -16.1974 125.786 -4069.83 ENERGY: 675 2928.0563 3999.0392 5774.3851 13.3292 -103584.0913 3072.7040 0.0000 0.0000 0.0000 -87796.5775 0.0000 -87796.5775 -87796.5775 0.0000 -4448.4683 -4433.9135 373612.4489 -4448.4683 -4433.9135 LINE MINIMIZER BRACKET: DX 0.000779369 0.000779369 DU -35.1623 2.2407 DUDX -69118.9 -21255.6 26783.5 PRESSURE: 676 -4591.68 3.39923 -11.2235 3.39923 -4684.77 130.317 -11.2235 130.317 -4098.2 GPRESSURE: 676 -4567.62 -0.334284 -16.8 6.05188 -4656.46 133.82 -16.958 132.827 -4066.05 ENERGY: 676 2916.4273 3994.5779 5775.0127 13.1090 -103564.8552 3063.2649 0.0000 0.0000 0.0000 -87802.4633 0.0000 -87802.4633 -87802.4633 0.0000 -4458.2162 -4430.0425 373612.4489 -4458.2162 -4430.0425 LINE MINIMIZER BRACKET: DX 0.000343256 0.000436113 DU -3.64511 5.88582 DUDX -21255.6 -128.512 26783.5 PRESSURE: 677 -4589.89 3.37578 -11.0752 3.37578 -4683.59 129.92 -11.0752 129.92 -4097.53 GPRESSURE: 677 -4567.76 -0.239091 -16.6766 6.06064 -4657.15 133.142 -16.8794 132.116 -4066.43 ENERGY: 677 2917.2199 3994.9132 5774.9427 13.1249 -103566.7941 3064.1604 0.0000 0.0000 0.0000 -87802.4329 0.0000 -87802.4329 -87802.4329 0.0000 -4457.0027 -4430.4448 373612.4489 -4457.0027 -4430.4448 LINE MINIMIZER BRACKET: DX 0.000343256 4.36113e-05 DU -3.64511 0.0304143 DUDX -21255.6 -128.512 2558.27 PRESSURE: 678 -4591.51 3.39493 -11.2146 3.39493 -4684.65 130.275 -11.2146 130.275 -4098.13 GPRESSURE: 678 -4567.64 -0.326471 -16.7932 6.05041 -4656.53 133.749 -16.9559 132.753 -4066.08 ENERGY: 678 2916.5029 3994.6103 5775.0056 13.1105 -103565.0503 3063.3539 0.0000 0.0000 0.0000 -87802.4669 0.0000 -87802.4669 -87802.4669 0.0000 -4458.0936 -4430.0841 373612.4489 -4458.0936 -4430.0841 LINE MINIMIZER BRACKET: DX 4.36113e-06 3.92502e-05 DU -0.00356509 0.0339794 DUDX -128.512 140.116 2558.27 PRESSURE: 679 -4591.53 3.39647 -11.2151 3.39647 -4684.66 130.28 -11.2151 130.28 -4098.13 GPRESSURE: 679 -4567.64 -0.326116 -16.7937 6.0515 -4656.52 133.757 -16.9559 132.761 -4066.08 ENERGY: 679 2916.4953 3994.6071 5775.0064 13.1104 -103565.0306 3063.3450 0.0000 0.0000 0.0000 -87802.4665 0.0000 -87802.4665 -87802.4665 0.0000 -4458.1057 -4430.0799 373612.4489 -4458.1057 -4430.0799 LINE MINIMIZER BRACKET: DX 4.36113e-07 3.92502e-05 DU -0.000450452 0.0339794 DUDX 113.234 140.116 2558.27 PRESSURE: 680 -4591.51 3.39493 -11.2146 3.39493 -4684.65 130.275 -11.2146 130.275 -4098.13 GPRESSURE: 680 -4567.64 -0.326466 -16.7932 6.05041 -4656.53 133.749 -16.9559 132.753 -4066.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 2916.5029 3994.6103 5775.0056 13.1105 -103565.0503 3063.3539 0.0000 0.0000 0.0000 -87802.4669 0.0000 -87802.4669 -87802.4669 0.0000 -4458.0936 -4430.0841 373612.4489 -4458.0936 -4430.0841 LINE MINIMIZER REDUCING GRADIENT FROM 81491 TO 81.491 PRESSURE: 681 -4547.12 2.93193 -10.7917 2.93193 -4640.17 139.588 -10.7917 139.588 -4064.18 GPRESSURE: 681 -4554.72 1.66776 -18.9859 6.63016 -4644.61 137.94 -18.6833 137.906 -4061.08 ENERGY: 681 2904.4502 3990.0463 5773.7319 13.1234 -103577.4249 3069.6519 0.0000 0.0000 0.0000 -87826.4212 0.0000 -87826.4212 -87826.4212 0.0000 -4417.1584 -4420.1378 373612.4489 -4417.1584 -4420.1378 PRESSURE: 682 -4508.46 2.70159 -10.4669 2.70159 -4601.12 148.908 -10.4669 148.908 -4035.69 GPRESSURE: 682 -4542.1 3.7991 -21.2167 7.3281 -4632.79 142.074 -20.4549 142.985 -4056.28 ENERGY: 682 2898.8036 3987.7797 5772.5957 13.2753 -103590.1466 3076.9092 0.0000 0.0000 0.0000 -87840.7832 0.0000 -87840.7832 -87840.7832 0.0000 -4381.7594 -4410.3879 373612.4489 -4381.7594 -4410.3879 PRESSURE: 683 -4447.87 2.7713 -10.1107 2.7713 -4539.77 167.917 -10.1107 167.917 -3994.67 GPRESSURE: 683 -4517.28 8.28539 -25.7742 8.92053 -4609.91 150.566 -24.0937 153.339 -4046.84 ENERGY: 683 2906.7000 3990.1434 5770.7383 13.9898 -103616.5886 3094.4208 0.0000 0.0000 0.0000 -87840.5963 0.0000 -87840.5963 -87840.5963 0.0000 -4327.4367 -4391.3429 373612.4489 -4327.4367 -4391.3429 LINE MINIMIZER BRACKET: DX 0.000353895 0.00070779 DU -14.362 0.186841 DUDX -54332.3 -27126.2 27551.1 PRESSURE: 684 -4475.72 2.61506 -10.2291 2.61506 -4568.03 158.282 -10.2291 158.282 -4012.65 GPRESSURE: 684 -4529.78 5.94973 -23.4478 8.04873 -4621.42 146.266 -22.2288 148.102 -4051.51 ENERGY: 684 2899.5159 3987.8005 5771.6066 13.5612 -103603.0859 3085.0706 0.0000 0.0000 0.0000 -87845.5311 0.0000 -87845.5311 -87845.5311 0.0000 -4352.1338 -4400.9014 373612.4489 -4352.1338 -4400.9014 LINE MINIMIZER BRACKET: DX 0.000350484 0.000357306 DU -4.74793 4.93477 DUDX -27126.2 -105.176 27551.1 PRESSURE: 685 -4472.61 2.62632 -10.2008 2.62632 -4564.95 159.256 -10.2008 159.256 -4010.57 GPRESSURE: 685 -4528.46 6.18229 -23.6645 8.13563 -4620.25 146.708 -22.3986 148.64 -4051 ENERGY: 685 2899.9408 3987.9292 5771.5134 13.5979 -103604.3841 3085.9583 0.0000 0.0000 0.0000 -87845.4445 0.0000 -87845.4445 -87845.4445 0.0000 -4349.3752 -4399.9021 373612.4489 -4349.3752 -4399.9021 LINE MINIMIZER BRACKET: DX 0.000350484 3.57306e-05 DU -4.74793 0.0866249 DUDX -27126.2 -105.176 2655.22 PRESSURE: 686 -4475.4 2.61168 -10.2205 2.61168 -4567.73 158.383 -10.2205 158.383 -4012.44 GPRESSURE: 686 -4529.64 5.96867 -23.4633 8.05259 -4621.31 146.314 -22.2396 148.16 -4051.46 ENERGY: 686 2899.5554 3987.8123 5771.5972 13.5648 -103603.2187 3085.1589 0.0000 0.0000 0.0000 -87845.5300 0.0000 -87845.5300 -87845.5300 0.0000 -4351.8587 -4400.8045 373612.4489 -4351.8587 -4400.8045 LINE MINIMIZER BRACKET: DX 0.000350484 3.57306e-06 DU -4.74793 0.00107021 DUDX -27126.2 -105.176 170.836 PRESSURE: 687 -4475.67 2.61379 -10.2283 2.61379 -4567.99 158.294 -10.2283 158.294 -4012.62 GPRESSURE: 687 -4529.76 5.95146 -23.4502 8.04801 -4621.4 146.27 -22.2307 148.108 -4051.5 ENERGY: 687 2899.5210 3987.8020 5771.6054 13.5617 -103603.1010 3085.0821 0.0000 0.0000 0.0000 -87845.5289 0.0000 -87845.5289 -87845.5289 0.0000 -4352.0959 -4400.8866 373612.4489 -4352.0959 -4400.8866 LINE MINIMIZER BRACKET: DX 0.000350484 4.64296e-07 DU -4.74793 0.00222554 DUDX -27126.2 -105.176 -69.3143 PRESSURE: 688 -4475.72 2.61506 -10.2291 2.61506 -4568.03 158.282 -10.2291 158.282 -4012.65 GPRESSURE: 688 -4529.78 5.94973 -23.4478 8.04872 -4621.42 146.266 -22.2288 148.102 -4051.51 ENERGY: 688 2899.5159 3987.8005 5771.6066 13.5612 -103603.0859 3085.0706 0.0000 0.0000 0.0000 -87845.5311 0.0000 -87845.5311 -87845.5311 0.0000 -4352.1338 -4400.9014 373612.4489 -4352.1338 -4400.9014 LINE MINIMIZER REDUCING GRADIENT FROM 68097.5 TO 68.0975 PRESSURE: 689 -4486.86 -0.368985 -10.128 -0.368985 -4588.04 155.595 -10.128 155.595 -4014.15 GPRESSURE: 689 -4528.89 4.64738 -24.4812 6.761 -4628.54 145.485 -21.8006 147.344 -4045.72 ENERGY: 689 2898.7553 3985.3683 5770.5533 13.6152 -103626.4522 3090.7116 0.0000 0.0000 0.0000 -87867.4485 0.0000 -87867.4485 -87867.4485 0.0000 -4363.0155 -4401.0484 373612.4489 -4363.0155 -4401.0484 PRESSURE: 690 -4502.58 -3.32877 -10.0632 -3.32877 -4612.64 153.021 -10.0632 153.021 -4020.12 GPRESSURE: 690 -4528.09 3.28311 -25.5491 5.3914 -4635.81 144.817 -21.4234 146.688 -4039.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 2903.6238 3984.8787 5769.6144 13.8230 -103650.0053 3097.1474 0.0000 0.0000 0.0000 -87880.9182 0.0000 -87880.9182 -87880.9182 0.0000 -4378.4486 -4401.2732 373612.4489 -4378.4486 -4401.2732 PRESSURE: 691 -4547.91 -9.24608 -10.1013 -9.24608 -4676.11 147.989 -10.1013 147.989 -4046.12 GPRESSURE: 691 -4526.84 0.309582 -27.8577 2.34639 -4651.24 143.577 -20.9168 145.464 -4028.87 ENERGY: 691 2930.3564 3989.7307 5768.0706 14.6990 -103698.1251 3112.4919 0.0000 0.0000 0.0000 -87882.7764 0.0000 -87882.7764 -87882.7764 0.0000 -4423.3782 -4402.3150 373612.4489 -4423.3782 -4402.3150 PRESSURE: 692 -4692.97 -21.0538 -10.9187 -21.0538 -4857.61 139.373 -10.9187 139.373 -4153.17 GPRESSURE: 692 -4524.62 -6.62708 -33.1818 -4.98163 -4682.99 142.599 -20.903 144.477 -4007.53 ENERGY: 692 3052.8914 4022.7707 5766.2121 18.2838 -103797.3437 3153.7925 0.0000 0.0000 0.0000 -87783.3932 0.0000 -87783.3932 -87783.3932 0.0000 -4567.9184 -4405.0456 373612.4489 -4567.9184 -4405.0456 LINE MINIMIZER BRACKET: DX 0.000765977 0.00153195 DU -1.85825 99.3833 DUDX -24433.6 19757.5 110281 PRESSURE: 693 -4525.44 -6.58406 -10.0726 -6.58406 -4645.49 150.166 -10.0726 150.166 -4032.16 GPRESSURE: 693 -4527.33 1.70114 -26.8141 3.77976 -4644.22 144.068 -21.1186 145.946 -4033.63 ENERGY: 693 2915.6421 3986.6095 5768.7041 14.2331 -103676.4990 3105.2433 0.0000 0.0000 0.0000 -87886.0670 0.0000 -87886.0670 -87886.0670 0.0000 -4401.0283 -4401.7295 373612.4489 -4401.0283 -4401.7295 LINE MINIMIZER BRACKET: DX 0.000424872 0.000341105 DU -5.14879 3.29053 DUDX -24433.6 4.76943 19757.5 LINE MINIMIZER REDUCING GRADIENT FROM 63127.3 TO 63.1273 PRESSURE: 694 -4539.2 -9.8433 -15.9715 -9.8433 -4649.96 141.632 -15.9715 141.632 -4067.46 GPRESSURE: 694 -4515.93 -3.35595 -26.247 4.38996 -4615.48 140.865 -20.8435 140.173 -4030.19 ENERGY: 694 2924.4875 3977.7590 5767.0390 14.0006 -103719.1234 3115.6459 0.0000 0.0000 0.0000 -87920.1914 0.0000 -87920.1914 -87920.1914 0.0000 -4418.8741 -4387.2019 373612.4489 -4418.8741 -4387.2019 PRESSURE: 695 -4570.35 -12.358 -22.1295 -12.358 -4671.13 133.614 -22.1295 133.614 -4118.8 GPRESSURE: 695 -4505.18 -7.97447 -25.6491 5.38417 -4587.11 138.043 -20.5151 134.724 -4026.77 ENERGY: 695 2953.7187 3975.5774 5765.7529 14.0879 -103762.5919 3129.0214 0.0000 0.0000 0.0000 -87924.4337 0.0000 -87924.4337 -87924.4337 0.0000 -4453.4259 -4373.0226 373612.4489 -4453.4259 -4373.0226 PRESSURE: 696 -4684.77 -15.5659 -35.1534 -15.5659 -4763.94 119.03 -35.1534 119.03 -4269.23 GPRESSURE: 696 -4485.5 -16.3397 -24.2991 8.12507 -4531.69 133.566 -19.6417 124.786 -4019.51 ENERGY: 696 3073.9067 3991.1257 5764.3309 15.2140 -103852.4829 3165.3372 0.0000 0.0000 0.0000 -87842.5684 0.0000 -87842.5684 -87842.5684 0.0000 -4572.6443 -4345.5665 373612.4489 -4572.6443 -4345.5665 LINE MINIMIZER BRACKET: DX 0.000776092 0.00155218 DU -4.24229 81.8653 DUDX -24847 13709 92175.7 PRESSURE: 697 -4557.25 -11.5468 -19.9174 -11.5468 -4661.6 136.497 -19.9174 136.497 -4098.65 GPRESSURE: 697 -4508.98 -6.3737 -25.8852 4.97989 -4597.17 139.078 -20.6605 136.71 -4028.05 ENERGY: 697 2940.9223 3975.5928 5766.1688 14.0201 -103746.9597 3123.8895 0.0000 0.0000 0.0000 -87926.3662 0.0000 -87926.3662 -87926.3662 0.0000 -4439.1660 -4378.0665 373612.4489 -4439.1660 -4378.0665 LINE MINIMIZER BRACKET: DX 0.000498665 0.000277427 DU -6.17478 1.93249 DUDX -24847 -113.447 13709 PRESSURE: 698 -4558.46 -11.6167 -20.1459 -11.6167 -4662.48 136.208 -20.1459 136.208 -4100.6 GPRESSURE: 698 -4508.6 -6.52185 -25.8706 5.03333 -4596.18 138.975 -20.655 136.51 -4027.95 ENERGY: 698 2942.0843 3975.5531 5766.1251 14.0250 -103748.5315 3124.3849 0.0000 0.0000 0.0000 -87926.3592 0.0000 -87926.3592 -87926.3592 0.0000 -4440.5102 -4377.5744 373612.4489 -4440.5102 -4377.5744 LINE MINIMIZER BRACKET: DX 0.000498665 2.77427e-05 DU -6.17478 0.0069808 DUDX -24847 -113.447 1266.58 PRESSURE: 699 -4557.43 -11.5647 -19.9571 -11.5647 -4661.73 136.454 -19.9571 136.454 -4098.96 GPRESSURE: 699 -4508.92 -6.40348 -25.887 4.98077 -4597.01 139.063 -20.6635 136.681 -4028.04 ENERGY: 699 2941.1011 3975.5861 5766.1620 14.0208 -103747.2006 3123.9662 0.0000 0.0000 0.0000 -87926.3643 0.0000 -87926.3643 -87926.3643 0.0000 -4439.3700 -4377.9864 373612.4489 -4439.3700 -4377.9864 LINE MINIMIZER BRACKET: DX 0.000498665 4.31053e-06 DU -6.17478 0.00189542 DUDX -24847 -113.447 100.848 PRESSURE: 700 -4557.27 -11.5489 -19.9212 -11.5489 -4661.62 136.494 -19.9212 136.494 -4098.68 GPRESSURE: 700 -4508.98 -6.3769 -25.8853 4.97974 -4597.16 139.077 -20.6608 136.708 -4028.05 TIMING: 700 CPU: 118.644, 0.158139/step Wall: 118.644, 0.158139/step, 0.144961 hours remaining, 2589.027344 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 2940.9406 3975.5921 5766.1681 14.0202 -103746.9859 3123.8973 0.0000 0.0000 0.0000 -87926.3675 0.0000 -87926.3675 -87926.3675 0.0000 -4439.1883 -4378.0595 373612.4489 -4439.1883 -4378.0595 LINE MINIMIZER BRACKET: DX 4.42017e-07 3.86851e-06 DU -0.00127754 0.00317296 DUDX -113.447 -91.4948 100.848 PRESSURE: 701 -4557.28 -11.5502 -19.9245 -11.5502 -4661.63 136.489 -19.9245 136.489 -4098.71 GPRESSURE: 701 -4508.97 -6.37922 -25.8851 4.98026 -4597.14 139.075 -20.6607 136.704 -4028.05 ENERGY: 701 2940.9567 3975.5915 5766.1675 14.0202 -103747.0087 3123.9042 0.0000 0.0000 0.0000 -87926.3685 0.0000 -87926.3685 -87926.3685 0.0000 -4439.2079 -4378.0537 373612.4489 -4439.2079 -4378.0537 LINE MINIMIZER BRACKET: DX 3.86851e-07 3.48166e-06 DU -0.00107866 0.00425162 DUDX -91.4948 -72.2718 100.848 PRESSURE: 702 -4557.3 -11.5506 -19.9284 -11.5506 -4661.64 136.486 -19.9284 136.486 -4098.74 GPRESSURE: 702 -4508.97 -6.38058 -25.8859 4.98148 -4597.13 139.075 -20.6618 136.703 -4028.05 ENERGY: 702 2940.9711 3975.5910 5766.1670 14.0203 -103747.0296 3123.9104 0.0000 0.0000 0.0000 -87926.3698 0.0000 -87926.3698 -87926.3698 0.0000 -4439.2258 -4378.0485 373612.4489 -4439.2258 -4378.0485 LINE MINIMIZER BRACKET: DX 3.48166e-07 3.1335e-06 DU -0.00127345 0.00552507 DUDX -72.2718 -54.9899 100.848 LINE MINIMIZER REDUCING GRADIENT FROM 72815.3 TO 72.8153 PRESSURE: 703 -4583.76 -17.9804 -24.8843 -17.9804 -4692.33 142.001 -24.8843 142.001 -4105.41 GPRESSURE: 703 -4546.97 -16.3856 -25.8599 -3.35878 -4637.94 143.77 -18.4226 139.716 -4041.59 ENERGY: 703 2933.8024 3966.5710 5764.7969 13.6885 -103774.9027 3135.8733 0.0000 0.0000 0.0000 -87960.1707 0.0000 -87960.1707 -87960.1707 0.0000 -4460.5016 -4408.8310 373612.4489 -4460.5016 -4408.8310 PRESSURE: 704 -4629.84 -23.8383 -30.0464 -23.8383 -4743.08 148.132 -30.0464 148.132 -4130.4 GPRESSURE: 704 -4585.89 -26.0923 -26.2168 -11.4391 -4680.41 148.908 -16.503 143.205 -4055.54 ENERGY: 704 2952.2527 3964.8352 5763.8300 13.6656 -103803.8116 3151.2649 0.0000 0.0000 0.0000 -87957.9633 0.0000 -87957.9633 -87957.9633 0.0000 -4501.1049 -4440.6157 373612.4489 -4501.1049 -4440.6157 LINE MINIMIZER BRACKET: DX 0.000710163 0.000710163 DU -33.8008 2.20739 DUDX -72815.3 -22277.3 28616.2 PRESSURE: 705 -4601.62 -20.6245 -27.1164 -20.6245 -4712.25 144.598 -27.1164 144.598 -4114.18 GPRESSURE: 705 -4563.99 -20.6797 -25.9603 -6.94006 -4656.49 145.947 -17.5358 141.172 -4047.72 ENERGY: 705 2938.7427 3964.9105 5764.3227 13.6400 -103787.5248 3142.1930 0.0000 0.0000 0.0000 -87963.7159 0.0000 -87963.7159 -87963.7159 0.0000 -4476.0137 -4422.7327 373612.4489 -4476.0137 -4422.7327 LINE MINIMIZER BRACKET: DX 0.000311604 0.000398559 DU -3.54526 5.75265 DUDX -22277.3 -1.1311 28616.2 LINE MINIMIZER REDUCING GRADIENT FROM 77397.1 TO 77.3971 PRESSURE: 706 -4585.11 -17.9159 -31.9959 -17.9159 -4692.23 145.439 -31.9959 145.439 -4091.78 GPRESSURE: 706 -4553.79 -17.5131 -32.1132 -5.3396 -4644.96 150.276 -21.8487 143.117 -4043.82 ENERGY: 706 2929.0941 3959.7703 5763.5999 13.4226 -103797.9698 3146.3113 0.0000 0.0000 0.0000 -87985.7715 0.0000 -87985.7715 -87985.7715 0.0000 -4456.3719 -4414.1917 373612.4489 -4456.3719 -4414.1917 PRESSURE: 707 -4573.6 -15.1425 -36.8041 -15.1425 -4677.07 146.28 -36.8041 146.28 -4074.44 GPRESSURE: 707 -4543.57 -14.3845 -38.2169 -3.77294 -4633.41 154.642 -26.1345 145.102 -4040.02 ENERGY: 707 2925.4577 3956.4173 5762.9765 13.2891 -103808.5947 3151.3378 0.0000 0.0000 0.0000 -87999.1164 0.0000 -87999.1164 -87999.1164 0.0000 -4441.6999 -4405.6670 373612.4489 -4441.6999 -4405.6670 PRESSURE: 708 -4566.45 -9.438 -46.552 -9.438 -4662.15 148.19 -46.552 148.19 -4054.91 GPRESSURE: 708 -4523.87 -8.30009 -50.6102 -0.789736 -4611.08 163.706 -34.9186 149.434 -4032.68 ENERGY: 708 2936.2485 3955.0581 5762.0293 13.2721 -103831.0079 3164.2137 0.0000 0.0000 0.0000 -88000.1862 0.0000 -88000.1862 -88000.1862 0.0000 -4427.8377 -4389.2118 373612.4489 -4427.8377 -4389.2118 PRESSURE: 709 -4613.34 3.42757 -65.6606 3.42757 -4691.18 152.269 -65.6606 152.269 -4075.03 GPRESSURE: 709 -4484.97 3.97978 -75.2114 5.37678 -4566.59 182.774 -52.3968 159.081 -4017.54 ENERGY: 709 3030.6718 3973.6295 5761.3430 14.2328 -103878.9481 3202.0811 0.0000 0.0000 0.0000 -87896.9898 0.0000 -87896.9898 -87896.9898 0.0000 -4459.8504 -4356.3662 373612.4489 -4459.8504 -4356.3662 LINE MINIMIZER BRACKET: DX 0.000682049 0.0013641 DU -1.06981 103.196 DUDX -26875.2 24006.5 127761 PRESSURE: 710 -4567.21 -12.2502 -41.992 -12.2502 -4666.65 147.282 -41.992 147.282 -4061.63 GPRESSURE: 710 -4533.03 -11.2346 -44.803 -2.27492 -4621.49 159.421 -30.7992 147.363 -4036.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 2928.1805 3954.8094 5762.4240 13.2386 -103820.3435 3157.6930 0.0000 0.0000 0.0000 -88003.9980 0.0000 -88003.9980 -88003.9980 0.0000 -4431.8296 -4396.8907 373612.4489 -4431.8296 -4396.8907 LINE MINIMIZER BRACKET: DX 0.00036194 0.000320109 DU -4.88163 3.81182 DUDX -26875.2 68.4981 24006.5 LINE MINIMIZER REDUCING GRADIENT FROM 64197.5 TO 64.1975 PRESSURE: 711 -4599.23 -9.93609 -41.7797 -9.93609 -4695.18 142.27 -41.7797 142.27 -4091.01 GPRESSURE: 711 -4544.6 -8.83109 -45.2143 0.308973 -4627.87 161.328 -32.0756 146.326 -4056.33 ENERGY: 711 2928.9216 3956.3222 5761.4723 13.2068 -103864.9996 3166.7930 0.0000 0.0000 0.0000 -88038.2837 0.0000 -88038.2837 -88038.2837 0.0000 -4461.8053 -4409.5998 373612.4489 -4461.8053 -4409.5998 PRESSURE: 712 -4647.94 -7.7677 -41.6246 -7.7677 -4740.42 137.425 -41.6246 137.425 -4136.88 GPRESSURE: 712 -4556.25 -6.84289 -45.5443 2.48208 -4634.18 163.408 -33.3667 145.435 -4076.64 ENERGY: 712 2947.2752 3963.7215 5760.9031 13.5141 -103910.6219 3178.9205 0.0000 0.0000 0.0000 -88046.2874 0.0000 -88046.2874 -88046.2874 0.0000 -4508.4138 -4422.3564 373612.4489 -4508.4138 -4422.3564 PRESSURE: 713 -4794.16 -3.57929 -41.2666 -3.57929 -4879.94 128.163 -41.2666 128.163 -4277.49 GPRESSURE: 713 -4578.39 -3.98388 -45.6227 5.73827 -4645.41 168.196 -35.5682 144.185 -4116.87 ENERGY: 713 3037.2627 3996.2118 5760.9191 15.1645 -104004.2797 3212.9275 0.0000 0.0000 0.0000 -87981.7942 0.0000 -87981.7942 -87981.7942 0.0000 -4650.5293 -4446.8857 373612.4489 -4650.5293 -4446.8857 LINE MINIMIZER BRACKET: DX 0.000737641 0.00147528 DU -8.0037 64.4932 DUDX -28647.9 7192.53 80321.9 PRESSURE: 714 -4636.97 -8.23134 -41.6695 -8.23134 -4730.15 138.378 -41.6695 138.378 -4126.52 GPRESSURE: 714 -4553.99 -7.24524 -45.5012 2.0384 -4633.01 162.98 -33.1301 145.596 -4072.68 ENERGY: 714 2942.2084 3961.7766 5760.9859 13.4255 -103901.5267 3176.2544 0.0000 0.0000 0.0000 -88046.8757 0.0000 -88046.8757 -88046.8757 0.0000 -4497.8802 -4419.8961 373612.4489 -4497.8802 -4419.8961 LINE MINIMIZER BRACKET: DX 0.000590616 0.000147024 DU -8.59202 0.588317 DUDX -28647.9 19.7018 7192.53 LINE MINIMIZER REDUCING GRADIENT FROM 71548.8 TO 71.5488 PRESSURE: 715 -4629.89 -4.75309 -47.3337 -4.75309 -4731.8 142.758 -47.3337 142.758 -4135.47 GPRESSURE: 715 -4542.07 -7.73528 -44.0395 1.20534 -4628.74 159.306 -33.164 145.087 -4061.91 ENERGY: 715 2942.1605 3966.8189 5760.1944 13.5075 -103948.0132 3186.6253 0.0000 0.0000 0.0000 -88078.7066 0.0000 -88078.7066 -88078.7066 0.0000 -4499.0524 -4410.9077 373612.4489 -4499.0524 -4410.9077 PRESSURE: 716 -4641.48 -0.834554 -52.7915 -0.834554 -4752.07 147.475 -52.7915 147.475 -4164.02 GPRESSURE: 716 -4530.77 -8.00417 -42.3012 0.562118 -4624.72 155.663 -32.9792 144.583 -4052.39 ENERGY: 716 2965.9480 3979.1641 5759.7944 13.8983 -103995.6204 3200.2907 0.0000 0.0000 0.0000 -88076.5250 0.0000 -88076.5250 -88076.5250 0.0000 -4519.1904 -4402.6285 373612.4489 -4519.1904 -4402.6285 LINE MINIMIZER BRACKET: DX 0.000685316 0.000685316 DU -31.8309 2.18168 DUDX -71548.8 -21883.9 28161.8 PRESSURE: 717 -4632.78 -3.06966 -49.758 -3.06966 -4738.42 144.759 -49.758 144.759 -4145.58 GPRESSURE: 717 -4537.19 -7.85236 -43.3298 0.931997 -4627.02 157.692 -33.1278 144.848 -4057.66 ENERGY: 717 2949.6082 3971.3083 5759.9717 13.6399 -103968.7289 3192.1747 0.0000 0.0000 0.0000 -88082.0262 0.0000 -88082.0262 -88082.0262 0.0000 -4505.5937 -4407.2903 373612.4489 -4505.5937 -4407.2903 LINE MINIMIZER BRACKET: DX 0.000299141 0.000386174 DU -3.31957 5.50125 DUDX -21883.9 -94.4878 28161.8 PRESSURE: 718 -4633.41 -2.85564 -50.0659 -2.85564 -4739.57 145.024 -50.0659 145.024 -4147.16 GPRESSURE: 718 -4536.57 -7.87423 -43.2329 0.890875 -4626.84 157.486 -33.1176 144.818 -4057.13 ENERGY: 718 2950.9009 3971.9893 5759.9483 13.6613 -103971.4286 3192.9375 0.0000 0.0000 0.0000 -88081.9911 0.0000 -88081.9911 -88081.9911 0.0000 -4506.7110 -4406.8433 373612.4489 -4506.7110 -4406.8433 LINE MINIMIZER BRACKET: DX 0.000299141 3.86174e-05 DU -3.31957 0.0350581 DUDX -21883.9 -94.4878 2724.31 PRESSURE: 719 -4632.85 -3.04293 -49.7928 -3.04293 -4738.53 144.793 -49.7928 144.793 -4145.73 GPRESSURE: 719 -4537.14 -7.84908 -43.3237 0.933414 -4627 157.679 -33.1308 144.852 -4057.6 ENERGY: 719 2949.7341 3971.3754 5759.9693 13.6420 -103969.0009 3192.2505 0.0000 0.0000 0.0000 -88082.0298 0.0000 -88082.0298 -88082.0298 0.0000 -4505.7049 -4407.2480 373612.4489 -4505.7049 -4407.2480 LINE MINIMIZER BRACKET: DX 3.86174e-06 3.47557e-05 DU -0.00355055 0.0386086 DUDX -94.4878 187.554 2724.31 PRESSURE: 720 -4632.84 -3.04703 -49.7896 -3.04703 -4738.52 144.787 -49.7896 144.787 -4145.72 GPRESSURE: 720 -4537.15 -7.85087 -43.3246 0.931662 -4627 157.678 -33.1307 144.849 -4057.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 2949.7215 3971.3686 5759.9695 13.6418 -103968.9730 3192.2429 0.0000 0.0000 0.0000 -88082.0288 0.0000 -88082.0288 -88082.0288 0.0000 -4505.6931 -4407.2514 373612.4489 -4505.6931 -4407.2514 LINE MINIMIZER BRACKET: DX 3.86174e-07 3.47557e-05 DU -0.00100233 0.0386086 DUDX 159.424 187.554 2724.31 PRESSURE: 721 -4632.85 -3.04293 -49.7928 -3.04293 -4738.53 144.793 -49.7928 144.793 -4145.73 GPRESSURE: 721 -4537.14 -7.84908 -43.3237 0.933414 -4627 157.679 -33.1308 144.852 -4057.6 ENERGY: 721 2949.7341 3971.3754 5759.9693 13.6420 -103969.0009 3192.2505 0.0000 0.0000 0.0000 -88082.0298 0.0000 -88082.0298 -88082.0298 0.0000 -4505.7049 -4407.2480 373612.4489 -4505.7049 -4407.2480 LINE MINIMIZER REDUCING GRADIENT FROM 59686.4 TO 59.6864 PRESSURE: 722 -4607.87 -0.0910915 -45.2679 -0.0910915 -4708.13 146.482 -45.2679 146.482 -4123.18 GPRESSURE: 722 -4537.73 -6.02854 -40.54 2.02136 -4624.46 156.981 -30.1786 145.409 -4057.57 ENERGY: 722 2938.7870 3973.2766 5759.3545 13.6369 -103981.4705 3195.6141 0.0000 0.0000 0.0000 -88100.8015 0.0000 -88100.8015 -88100.8015 0.0000 -4479.7275 -4406.5899 373612.4489 -4479.7275 -4406.5899 PRESSURE: 723 -4586.96 2.67364 -40.6858 2.67364 -4681.28 148.109 -40.6858 148.109 -4104.59 GPRESSURE: 723 -4538.46 -4.42916 -37.7369 2.87757 -4621.72 156.262 -27.2057 145.943 -4057.59 ENERGY: 723 2932.3586 3976.5803 5758.8218 13.7309 -103994.0657 3199.6178 0.0000 0.0000 0.0000 -88112.9562 0.0000 -88112.9562 -88112.9562 0.0000 -4457.6117 -4405.9226 373612.4489 -4457.6117 -4405.9226 PRESSURE: 724 -4557.49 8.14531 -31.2749 8.14531 -4639.18 151.246 -31.2749 151.246 -4079.26 GPRESSURE: 724 -4540.42 -1.39228 -31.9913 4.34476 -4616.48 154.832 -21.1013 147.02 -4057.8 ENERGY: 724 2933.0443 3987.3980 5758.0022 14.2179 -104020.0127 3209.6032 0.0000 0.0000 0.0000 -88117.7471 0.0000 -88117.7471 -88117.7471 0.0000 -4425.3110 -4404.8998 373612.4489 -4425.3110 -4404.8998 PRESSURE: 725 -4547.01 18.4894 -11.936 18.4894 -4599.3 156.686 -11.936 156.686 -4076.31 GPRESSURE: 725 -4545.29 3.53109 -20.3161 5.90459 -4605 151.756 -8.6025 148.88 -4059.17 ENERGY: 725 2988.7207 4025.9000 5757.3403 16.3960 -104074.4360 3237.9524 0.0000 0.0000 0.0000 -88048.1266 0.0000 -88048.1266 -88048.1266 0.0000 -4407.5400 -4403.1533 373612.4489 -4407.5400 -4403.1533 LINE MINIMIZER BRACKET: DX 0.000739561 0.00147912 DU -4.79096 69.6205 DUDX -24285.7 11253.4 83207.8 PRESSURE: 726 -4565.14 6.41532 -34.2564 6.41532 -4650.98 150.323 -34.2564 150.323 -4085.65 GPRESSURE: 726 -4539.8 -2.331 -33.7947 3.91442 -4618.21 155.339 -23.0224 146.732 -4057.77 ENERGY: 726 2930.8709 3983.3569 5758.2268 14.0201 -104011.7481 3206.1437 0.0000 0.0000 0.0000 -88119.1297 0.0000 -88119.1297 -88119.1297 0.0000 -4433.9233 -4405.2639 373612.4489 -4433.9233 -4405.2639 LINE MINIMIZER BRACKET: DX 0.000504878 0.000234683 DU -6.17353 1.38257 DUDX -24285.7 -45.2266 11253.4 LINE MINIMIZER REDUCING GRADIENT FROM 61153.9 TO 61.1539 PRESSURE: 727 -4500.44 3.00389 -27.5197 3.00389 -4602.22 150.965 -27.5197 150.965 -4044.34 GPRESSURE: 727 -4511.38 -6.18474 -33.0144 0.0319914 -4619.88 154.166 -22.5033 144.08 -4060.38 ENERGY: 727 2919.0063 3986.4012 5756.9337 13.9749 -104037.3228 3212.0678 0.0000 0.0000 0.0000 -88148.9389 0.0000 -88148.9389 -88148.9389 0.0000 -4382.3323 -4397.2132 373612.4489 -4382.3323 -4397.2132 PRESSURE: 728 -4452.23 -0.423287 -20.6415 -0.423287 -4568.97 151.683 -20.6415 151.683 -4019.11 GPRESSURE: 728 -4484.17 -10.2167 -31.886 -4.05134 -4621.7 153.213 -21.6036 141.631 -4063.85 ENERGY: 728 2926.3545 3995.7101 5755.9555 14.2154 -104063.7852 3220.7226 0.0000 0.0000 0.0000 -88150.8272 0.0000 -88150.8272 -88150.8272 0.0000 -4346.7686 -4389.9057 373612.4489 -4346.7686 -4389.9057 PRESSURE: 729 -4404.36 -6.94643 -6.50582 -6.94643 -4548.86 152.866 -6.50582 152.866 -4016 GPRESSURE: 729 -4432.3 -18.5263 -28.534 -12.5256 -4625.65 151.628 -18.5385 136.988 -4072.38 ENERGY: 729 2998.8890 4033.1438 5754.9334 15.5657 -104119.1993 3246.8057 0.0000 0.0000 0.0000 -88069.8617 0.0000 -88069.8617 -88069.8617 0.0000 -4323.0743 -4376.7759 373612.4489 -4323.0743 -4376.7759 LINE MINIMIZER BRACKET: DX 0.000716751 0.0014335 DU -1.88829 80.9655 DUDX -22200.9 16934.9 96248.1 PRESSURE: 730 -4471.12 1.04836 -23.6152 1.04836 -4581.49 151.395 -23.6152 151.395 -4028.02 GPRESSURE: 730 -4495.86 -8.4644 -32.4016 -2.27329 -4620.93 153.627 -22.0166 142.698 -4062.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 2920.8163 3990.9130 5756.3403 14.0761 -104052.2413 3216.6341 0.0000 0.0000 0.0000 -88153.4614 0.0000 -88153.4614 -88153.4614 0.0000 -4360.2118 -4392.9999 373612.4489 -4360.2118 -4392.9999 LINE MINIMIZER BRACKET: DX 0.000406621 0.000310129 DU -4.52254 2.63425 DUDX -22200.9 -29.2198 16934.9 LINE MINIMIZER REDUCING GRADIENT FROM 72850 TO 72.85 PRESSURE: 731 -4471.34 -3.11633 -23.2817 -3.11633 -4571.42 160.526 -23.2817 160.526 -4024.55 GPRESSURE: 731 -4494.23 -9.75777 -32.3107 -1.70148 -4614.56 160.871 -23.6624 150.707 -4054.08 ENERGY: 731 2921.6153 3993.6478 5755.0281 13.9286 -104092.6118 3222.6565 0.0000 0.0000 0.0000 -88185.7355 0.0000 -88185.7355 -88185.7355 0.0000 -4355.7684 -4387.6243 373612.4489 -4355.7684 -4387.6243 PRESSURE: 732 -4490.85 -7.18201 -22.5021 -7.18201 -4579.65 169.565 -22.5021 169.565 -4039.64 GPRESSURE: 732 -4493.46 -10.9816 -31.8542 -1.05587 -4608.06 168.023 -24.8809 158.637 -4046.48 ENERGY: 732 2943.2936 4002.4948 5754.1814 14.1343 -104134.0242 3231.9303 0.0000 0.0000 0.0000 -88187.9898 0.0000 -88187.9898 -88187.9898 0.0000 -4370.0462 -4382.6670 373612.4489 -4370.0462 -4382.6670 PRESSURE: 733 -4587.81 -15.4284 -20.31 -15.4284 -4650.51 186.58 -20.31 186.58 -4124.75 GPRESSURE: 733 -4494.28 -13.8042 -30.3419 -0.155276 -4594.13 181.451 -26.5773 173.686 -4031.98 ENERGY: 733 3049.7440 4038.5274 5753.8402 15.6235 -104220.2065 3261.0599 0.0000 0.0000 0.0000 -88101.4114 0.0000 -88101.4114 -88101.4114 0.0000 -4454.3577 -4373.4652 373612.4489 -4454.3577 -4373.4652 LINE MINIMIZER BRACKET: DX 0.00064873 0.00129746 DU -2.25434 86.5784 DUDX -26728 19728.5 114413 PRESSURE: 734 -4480.16 -5.44238 -22.8528 -5.44238 -4573.83 165.77 -22.8528 165.77 -4030.97 GPRESSURE: 734 -4493.65 -10.4425 -32.0655 -1.30729 -4610.75 165.034 -24.3827 155.307 -4049.67 ENERGY: 734 2931.5226 3997.9870 5754.4851 14.0034 -104116.2483 3227.5785 0.0000 0.0000 0.0000 -88190.6717 0.0000 -88190.6717 -88190.6717 0.0000 -4361.6535 -4384.6877 373612.4489 -4361.6535 -4384.6877 LINE MINIMIZER BRACKET: DX 0.000372942 0.000275787 DU -4.9362 2.68186 DUDX -26728 -74.131 19728.5 PRESSURE: 735 -4481.05 -5.61531 -22.8458 -5.61531 -4574.26 166.144 -22.8458 166.144 -4031.68 GPRESSURE: 735 -4493.61 -10.495 -32.074 -1.281 -4610.47 165.329 -24.4606 155.633 -4049.33 ENERGY: 735 2932.5295 3998.3881 5754.4510 14.0136 -104118.0042 3227.9861 0.0000 0.0000 0.0000 -88190.6359 0.0000 -88190.6359 -88190.6359 0.0000 -4362.3279 -4384.4705 373612.4489 -4362.3279 -4384.4705 LINE MINIMIZER BRACKET: DX 0.000372942 2.75787e-05 DU -4.9362 0.0357952 DUDX -26728 -74.131 1901.75 PRESSURE: 736 -4480.25 -5.45751 -22.853 -5.45751 -4573.87 165.808 -22.853 165.808 -4031.04 GPRESSURE: 736 -4493.65 -10.446 -32.0675 -1.3033 -4610.72 165.064 -24.3919 155.34 -4049.63 ENERGY: 736 2931.6216 3998.0266 5754.4816 14.0044 -104116.4236 3227.6190 0.0000 0.0000 0.0000 -88190.6704 0.0000 -88190.6704 -88190.6704 0.0000 -4361.7193 -4384.6659 373612.4489 -4361.7193 -4384.6659 LINE MINIMIZER BRACKET: DX 0.000372942 2.75787e-06 DU -4.9362 0.00129886 DUDX -26728 -74.131 123.346 PRESSURE: 737 -4480.17 -5.44302 -22.8548 -5.44302 -4573.83 165.775 -22.8548 165.775 -4030.99 GPRESSURE: 737 -4493.65 -10.4422 -32.0677 -1.30607 -4610.74 165.037 -24.3854 155.311 -4049.67 ENERGY: 737 2931.5325 3997.9909 5754.4847 14.0035 -104116.2689 3227.5826 0.0000 0.0000 0.0000 -88190.6746 0.0000 -88190.6746 -88190.6746 0.0000 -4361.6633 -4384.6886 373612.4489 -4361.6633 -4384.6886 LINE MINIMIZER BRACKET: DX 2.75787e-07 2.48208e-06 DU -0.00296161 0.00426046 DUDX -74.131 -54.369 123.346 LINE MINIMIZER REDUCING GRADIENT FROM 65844.4 TO 65.8444 PRESSURE: 738 -4495.25 -6.52016 -22.1008 -6.52016 -4598.92 155.818 -22.1008 155.818 -4066.06 GPRESSURE: 738 -4493.98 -11.1986 -28.6259 -1.37142 -4610.07 157.417 -25.1087 148.395 -4057.49 ENERGY: 738 2935.0508 3994.7487 5753.2163 13.9964 -104153.6280 3233.2707 0.0000 0.0000 0.0000 -88223.3452 0.0000 -88223.3452 -88223.3452 0.0000 -4386.7405 -4387.1790 373612.4489 -4386.7405 -4387.1790 PRESSURE: 739 -4527.21 -7.24266 -20.6822 -7.24266 -4639.95 145.177 -20.6822 145.177 -4117.55 GPRESSURE: 739 -4494.28 -11.8945 -24.7949 -1.4123 -4608.93 149.336 -25.4131 141.012 -4065.11 ENERGY: 739 2954.3907 3996.8870 5752.3288 14.3552 -104191.7881 3242.0788 0.0000 0.0000 0.0000 -88231.7475 0.0000 -88231.7475 -88231.7475 0.0000 -4428.2373 -4389.4413 373612.4489 -4428.2373 -4389.4413 PRESSURE: 740 -4640.32 -8.49674 -16.2515 -8.49674 -4770.31 122.035 -16.2515 122.035 -4269.47 GPRESSURE: 740 -4493.08 -14.0539 -16.2861 -2.4335 -4605.76 132.083 -25.0384 125.102 -4079.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 3041.2714 4017.2626 5751.6922 16.1554 -104270.6127 3269.8040 0.0000 0.0000 0.0000 -88174.4271 0.0000 -88174.4271 -88174.4271 0.0000 -4560.0335 -4392.7216 373612.4489 -4560.0335 -4392.7216 LINE MINIMIZER BRACKET: DX 0.00067634 0.00135268 DU -8.40231 57.3205 DUDX -30285.6 5671.82 79430.8 PRESSURE: 741 -4521.13 -7.15228 -20.9455 -7.15228 -4632.5 146.87 -20.9455 146.87 -4108.45 GPRESSURE: 741 -4494.29 -11.7866 -25.414 -1.40626 -4609.17 150.611 -25.3916 142.18 -4063.98 ENERGY: 741 2950.3084 3996.1968 5752.4427 14.2749 -104185.7928 3240.4852 0.0000 0.0000 0.0000 -88232.0846 0.0000 -88232.0846 -88232.0846 0.0000 -4420.6935 -4389.1468 373612.4489 -4420.6935 -4389.1468 LINE MINIMIZER BRACKET: DX 0.000570342 0.000105998 DU -8.7394 0.33709 DUDX -30285.6 3.59709 5671.82 LINE MINIMIZER REDUCING GRADIENT FROM 63296.6 TO 63.2966 PRESSURE: 742 -4520.66 -10.6239 -30.3911 -10.6239 -4621.85 143.484 -30.3911 143.484 -4101.3 GPRESSURE: 742 -4497.92 -17.3653 -34.3517 -6.74849 -4602.07 149.81 -39.4159 140.169 -4071.06 ENERGY: 742 2940.3328 3985.5137 5751.1304 14.1681 -104200.7208 3247.8684 0.0000 0.0000 0.0000 -88261.7074 0.0000 -88261.7074 -88261.7074 0.0000 -4414.6054 -4390.3498 373612.4489 -4414.6054 -4390.3498 PRESSURE: 743 -4535.61 -14.2221 -40.422 -14.2221 -4627.36 140.035 -40.422 140.035 -4110.78 GPRESSURE: 743 -4500.8 -23.2717 -43.7095 -12.4177 -4595.47 148.917 -53.768 138.059 -4078.95 ENERGY: 743 2947.9905 3981.1063 5750.1210 14.3207 -104216.4061 3258.2564 0.0000 0.0000 0.0000 -88264.6112 0.0000 -88264.6112 -88264.6112 0.0000 -4424.5837 -4391.7370 373612.4489 -4424.5837 -4391.7370 PRESSURE: 744 -4612.63 -21.1872 -61.847 -21.1872 -4686.27 133.219 -61.847 133.219 -4179.72 GPRESSURE: 744 -4505.13 -35.6207 -63.186 -24.3163 -4583.08 147.078 -82.9431 133.869 -4097.05 ENERGY: 744 3016.5555 3991.0073 5748.9914 15.4094 -104250.7424 3288.7930 0.0000 0.0000 0.0000 -88189.9857 0.0000 -88189.9857 -88189.9857 0.0000 -4492.8741 -4395.0837 373612.4489 -4492.8741 -4395.0837 LINE MINIMIZER BRACKET: DX 0.000678241 0.00135648 DU -2.90385 74.6255 DUDX -24129.3 15278 95410.7 PRESSURE: 745 -4528.02 -12.7922 -36.4882 -12.7922 -4623.32 141.378 -36.4882 141.378 -4105.14 GPRESSURE: 745 -4499.85 -20.9029 -40.0624 -10.1533 -4598.02 149.264 -48.1736 138.883 -4075.81 ENERGY: 745 2942.8985 3982.0824 5750.4794 14.2302 -104210.2320 3253.8309 0.0000 0.0000 0.0000 -88266.7107 0.0000 -88266.7107 -88266.7107 0.0000 -4418.8270 -4391.2265 373612.4489 -4418.8270 -4391.2265 LINE MINIMIZER BRACKET: DX 0.000413352 0.000264889 DU -5.0033 2.09944 DUDX -24129.3 -150.615 15278 PRESSURE: 746 -4528.67 -12.9312 -36.8629 -12.9312 -4623.62 141.231 -36.8629 141.231 -4105.57 GPRESSURE: 746 -4499.94 -21.1337 -40.4088 -10.3741 -4597.77 149.217 -48.7155 138.787 -4076.1 ENERGY: 746 2943.2864 3981.9419 5750.4415 14.2375 -104210.8402 3254.2519 0.0000 0.0000 0.0000 -88266.6811 0.0000 -88266.6811 -88266.6811 0.0000 -4419.2890 -4391.2727 373612.4489 -4419.2890 -4391.2727 LINE MINIMIZER BRACKET: DX 0.000413352 2.64889e-05 DU -5.0033 0.0295299 DUDX -24129.3 -150.615 1390.06 PRESSURE: 747 -4528.08 -12.8066 -36.5261 -12.8066 -4623.35 141.369 -36.5261 141.369 -4105.18 GPRESSURE: 747 -4499.85 -20.9261 -40.0975 -10.1758 -4598 149.264 -48.2279 138.879 -4075.84 ENERGY: 747 2942.9360 3982.0680 5750.4756 14.2309 -104210.2898 3253.8728 0.0000 0.0000 0.0000 -88266.7065 0.0000 -88266.7065 -88266.7065 0.0000 -4418.8690 -4391.2279 373612.4489 -4418.8690 -4391.2279 LINE MINIMIZER BRACKET: DX 0.000413352 2.64889e-06 DU -5.0033 0.00412153 DUDX -24129.3 -150.615 3.46035 LINE MINIMIZER REDUCING GRADIENT FROM 60431.1 TO 60.4311 PRESSURE: 748 -4531.58 -22.8056 -36.9337 -22.8056 -4640.97 142.239 -36.9337 142.239 -4097.03 GPRESSURE: 748 -4510 -29.7483 -40.6599 -20.1841 -4626.93 144.889 -50.2934 137.466 -4083.31 ENERGY: 748 2934.0180 3972.0535 5748.9021 13.7731 -104225.8611 3261.6012 0.0000 0.0000 0.0000 -88295.5132 0.0000 -88295.5132 -88295.5132 0.0000 -4423.1928 -4406.7441 373612.4489 -4423.1928 -4406.7441 PRESSURE: 749 -4550.67 -32.8128 -37.6627 -32.8128 -4673.91 143.263 -37.6627 143.263 -4104.68 GPRESSURE: 749 -4520.45 -38.7765 -41.1022 -30.3312 -4656.12 140.81 -52.2236 136.337 -4091.5 ENERGY: 749 2941.7670 3967.5643 5747.7184 13.7346 -104242.4272 3272.1657 0.0000 0.0000 0.0000 -88299.4773 0.0000 -88299.4773 -88299.4773 0.0000 -4443.0858 -4422.6891 373612.4489 -4443.0858 -4422.6891 PRESSURE: 750 -4633.05 -52.5984 -39.8274 -52.5984 -4785.19 144.763 -39.8274 144.763 -4165.84 GPRESSURE: 750 -4539.55 -57.3594 -41.3147 -50.921 -4714.56 132.58 -55.3348 133.942 -4108.48 TIMING: 750 CPU: 126.651, 0.160145/step Wall: 126.651, 0.160145/step, 0.144575 hours remaining, 2589.339844 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: 750 3007.5926 3975.1776 5746.5003 14.8747 -104277.5607 3302.4979 0.0000 0.0000 0.0000 -88230.9176 0.0000 -88230.9176 -88230.9176 0.0000 -4528.0274 -4454.1971 373612.4489 -4528.0274 -4454.1971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750 LINE MINIMIZER BRACKET: DX 0.000683688 0.00136738 DU -3.96405 68.5596 DUDX -23926 12836.2 87651.7 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 0.007 seconds, 2589.766 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, 2589.766 MB of memory in use PRESSURE: 751 -4542.4 -29.4067 -37.3921 -29.4067 -4660.92 142.905 -37.3921 142.905 -4100.34 GPRESSURE: 751 -4516.88 -35.679 -40.976 -26.8614 -4646.12 142.194 -51.5939 136.704 -4088.67 ENERGY: 751 2937.2136 3968.4866 5748.0823 13.7011 -104236.6744 3268.1969 0.0000 0.0000 0.0000 -88300.9940 0.0000 -88300.9940 -88300.9940 0.0000 -4434.5524 -4417.2266 373612.4489 -4434.5524 -4417.2266 LINE MINIMIZER BRACKET: DX 0.000448209 0.000235479 DU -5.48081 1.51676 DUDX -23926 137.403 12836.2 PRESSURE: 752 -4540.99 -28.7773 -37.3499 -28.7773 -4658.59 142.805 -37.3499 142.805 -4099.68 GPRESSURE: 752 -4516.17 -35.1127 -40.9591 -26.2208 -4644.17 142.426 -51.4761 136.745 -4088.1 ENERGY: 752 2936.5714 3968.7364 5748.1568 13.7003 -104235.5455 3267.4812 0.0000 0.0000 0.0000 -88300.8995 0.0000 -88300.8995 -88300.8995 0.0000 -4433.0870 -4416.1431 373612.4489 -4433.0870 -4416.1431 LINE MINIMIZER BRACKET: DX 4.48209e-05 0.000235479 DU -0.094536 1.51676 DUDX -2275.34 137.403 12836.2 PRESSURE: 753 -4542.26 -29.3416 -37.391 -29.3416 -4660.67 142.887 -37.391 142.887 -4100.27 GPRESSURE: 753 -4516.81 -35.6201 -40.9774 -26.7956 -4645.92 142.209 -51.5853 136.7 -4088.61 ENERGY: 753 2937.1461 3968.5105 5748.0897 13.7010 -104236.5576 3268.1247 0.0000 0.0000 0.0000 -88300.9856 0.0000 -88300.9856 -88300.9856 0.0000 -4434.3989 -4417.1145 373612.4489 -4434.3989 -4417.1145 LINE MINIMIZER BRACKET: DX 4.48209e-06 0.000235479 DU -0.00838308 1.51676 DUDX -103.873 137.403 12836.2 PRESSURE: 754 -4542.39 -29.4013 -37.3919 -29.4013 -4660.89 142.903 -37.3919 142.903 -4100.33 GPRESSURE: 754 -4516.88 -35.6743 -40.976 -26.8559 -4646.1 142.196 -51.5929 136.704 -4088.67 ENERGY: 754 2937.2068 3968.4889 5748.0830 13.7011 -104236.6627 3268.1897 0.0000 0.0000 0.0000 -88300.9932 0.0000 -88300.9932 -88300.9932 0.0000 -4434.5370 -4417.2152 373612.4489 -4434.5370 -4417.2152 LINE MINIMIZER BRACKET: DX 4.48209e-07 0.000235479 DU -0.000841245 1.51676 DUDX 113.305 137.403 12836.2 PRESSURE: 755 -4542.4 -29.4067 -37.3921 -29.4067 -4660.92 142.905 -37.3921 142.905 -4100.34 GPRESSURE: 755 -4516.88 -35.679 -40.976 -26.8614 -4646.12 142.194 -51.5939 136.704 -4088.67 ENERGY: 755 2937.2136 3968.4866 5748.0823 13.7011 -104236.6744 3268.1969 0.0000 0.0000 0.0000 -88300.9940 0.0000 -88300.9940 -88300.9940 0.0000 -4434.5524 -4417.2266 373612.4489 -4434.5524 -4417.2266 LINE MINIMIZER REDUCING GRADIENT FROM 64731.2 TO 64.7312 PRESSURE: 756 -4562.01 -32.1319 -33.3244 -32.1319 -4682.12 137.789 -33.3244 137.789 -4128.32 GPRESSURE: 756 -4513.41 -35.0231 -32.3512 -28.4494 -4635.69 137.8 -39.3887 134.136 -4088.24 ENERGY: 756 2940.6553 3964.2851 5746.9279 13.3899 -104272.6971 3276.9229 0.0000 0.0000 0.0000 -88330.5160 0.0000 -88330.5160 -88330.5160 0.0000 -4457.4816 -4412.4466 373612.4489 -4457.4816 -4412.4466 PRESSURE: 757 -4597.74 -34.9318 -29.262 -34.9318 -4719.69 132.573 -29.262 132.573 -4172.38 GPRESSURE: 757 -4509.72 -34.7063 -23.5182 -30.3885 -4625.8 133.475 -26.9476 131.642 -4087.68 ENERGY: 757 2960.9923 3965.2256 5746.2733 13.6370 -104309.3656 3288.6762 0.0000 0.0000 0.0000 -88334.5613 0.0000 -88334.5613 -88334.5613 0.0000 -4496.6046 -4407.7304 373612.4489 -4496.6046 -4407.7304 PRESSURE: 758 -4717.2 -40.9453 -21.7772 -40.9453 -4844.35 121.743 -21.7772 121.743 -4309.03 GPRESSURE: 758 -4501.11 -35.4434 -5.83422 -35.6204 -4607.84 124.824 -1.96337 126.711 -4086.3 ENERGY: 758 3052.7658 3982.5412 5746.4907 15.8595 -104385.2763 3322.0038 0.0000 0.0000 0.0000 -88265.6152 0.0000 -88265.6152 -88265.6152 0.0000 -4623.5290 -4398.4140 373612.4489 -4623.5290 -4398.4140 LINE MINIMIZER BRACKET: DX 0.000650697 0.00130139 DU -4.04537 68.9462 DUDX -25960.6 13184.9 93159.6 PRESSURE: 759 -4583.75 -33.9378 -30.6782 -33.9378 -4705.05 134.322 -30.6782 134.322 -4155.57 GPRESSURE: 759 -4510.96 -34.7336 -26.5799 -29.6594 -4629.05 134.908 -31.2369 132.446 -4087.85 ENERGY: 759 2952.1835 3964.3291 5746.4385 13.4896 -104296.7865 3284.3325 0.0000 0.0000 0.0000 -88336.0133 0.0000 -88336.0133 -88336.0133 0.0000 -4481.4545 -4409.2856 373612.4489 -4481.4545 -4409.2856 LINE MINIMIZER BRACKET: DX 0.000429601 0.000221096 DU -5.49732 1.45195 DUDX -25960.6 -167.336 13184.9 PRESSURE: 760 -4585.05 -34.0364 -30.5319 -34.0364 -4706.43 134.15 -30.5319 134.15 -4157.12 GPRESSURE: 760 -4510.82 -34.7291 -26.2702 -29.7301 -4628.73 134.765 -30.8033 132.365 -4087.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 2952.9764 3964.3920 5746.4193 13.5014 -104298.0249 3284.7504 0.0000 0.0000 0.0000 -88335.9854 0.0000 -88335.9854 -88335.9854 0.0000 -4482.8691 -4409.1131 373612.4489 -4482.8691 -4409.1131 LINE MINIMIZER BRACKET: DX 0.000429601 2.21096e-05 DU -5.49732 0.0279152 DUDX -25960.6 -167.336 1164.81 PRESSURE: 761 -4583.87 -33.9503 -30.6641 -33.9503 -4705.19 134.312 -30.6641 134.312 -4155.71 GPRESSURE: 761 -4510.93 -34.736 -26.5494 -29.6684 -4629.03 134.901 -31.1938 132.445 -4087.83 ENERGY: 761 2952.2619 3964.3351 5746.4366 13.4907 -104296.9064 3284.3741 0.0000 0.0000 0.0000 -88336.0079 0.0000 -88336.0079 -88336.0079 0.0000 -4481.5911 -4409.2644 373612.4489 -4481.5911 -4409.2644 LINE MINIMIZER BRACKET: DX 0.000429601 2.21096e-06 DU -5.49732 0.00539832 DUDX -25960.6 -167.336 -34.2052 PRESSURE: 762 -4583.75 -33.9378 -30.6782 -33.9378 -4705.05 134.322 -30.6782 134.322 -4155.57 GPRESSURE: 762 -4510.96 -34.7336 -26.5799 -29.6594 -4629.05 134.909 -31.2369 132.446 -4087.85 ENERGY: 762 2952.1835 3964.3291 5746.4385 13.4896 -104296.7865 3284.3325 0.0000 0.0000 0.0000 -88336.0133 0.0000 -88336.0133 -88336.0133 0.0000 -4481.4545 -4409.2856 373612.4489 -4481.4545 -4409.2856 LINE MINIMIZER REDUCING GRADIENT FROM 59650.6 TO 59.6506 PRESSURE: 763 -4610.37 -40.7474 -32.5253 -40.7474 -4738.13 128.936 -32.5253 128.936 -4181.88 GPRESSURE: 763 -4516.7 -39.0151 -24.755 -36.0734 -4635.33 135.094 -28.9567 132.868 -4092.58 ENERGY: 763 2956.9276 3965.9838 5745.5203 13.2279 -104340.0108 3293.9959 0.0000 0.0000 0.0000 -88364.3554 0.0000 -88364.3554 -88364.3554 0.0000 -4510.1267 -4414.8677 373612.4489 -4510.1267 -4414.8677 PRESSURE: 764 -4652.24 -47.3908 -34.869 -47.3908 -4786.48 123.686 -34.869 123.686 -4222.87 GPRESSURE: 764 -4522.39 -43.3224 -23.2517 -42.5508 -4642.07 135.489 -26.9507 133.458 -4097.09 ENERGY: 764 2976.9504 3973.2469 5744.9350 13.2078 -104383.8521 3306.4138 0.0000 0.0000 0.0000 -88369.0983 0.0000 -88369.0983 -88369.0983 0.0000 -4553.8653 -4420.5163 373612.4489 -4553.8653 -4420.5163 PRESSURE: 765 -4781.75 -60.3742 -41.1816 -60.3742 -4928.07 113.8 -41.1816 113.8 -4348.38 GPRESSURE: 765 -4533.63 -52.3783 -21.3596 -55.9361 -4655.93 137.018 -23.9327 135.225 -4104.8 ENERGY: 765 3063.4184 4004.6375 5744.7553 13.8986 -104473.3453 3340.1075 0.0000 0.0000 0.0000 -88306.5281 0.0000 -88306.5281 -88306.5281 0.0000 -4686.0669 -4431.4536 373612.4489 -4686.0669 -4431.4536 LINE MINIMIZER BRACKET: DX 0.000671496 0.00134299 DU -4.7429 62.5702 DUDX -24687.4 10632.2 82858.2 PRESSURE: 766 -4638.06 -45.4291 -34.111 -45.4291 -4770.41 125.237 -34.111 125.237 -4209.04 GPRESSURE: 766 -4520.68 -42.0384 -23.6682 -40.6134 -4640.05 135.337 -27.5254 133.252 -4095.78 ENERGY: 766 2969.3231 3970.4749 5745.0759 13.1883 -104370.6341 3302.3855 0.0000 0.0000 0.0000 -88370.1863 0.0000 -88370.1863 -88370.1863 0.0000 -4539.1666 -4418.8372 373612.4489 -4539.1666 -4418.8372 LINE MINIMIZER BRACKET: DX 0.000469763 0.000201733 DU -5.83091 1.08801 DUDX -24687.4 -22.7314 10632.2 LINE MINIMIZER REDUCING GRADIENT FROM 63458.6 TO 63.4586 PRESSURE: 767 -4580.31 -51.539 -25.9054 -51.539 -4701.53 126.42 -25.9054 126.42 -4141.13 GPRESSURE: 767 -4489.47 -47.4792 -13.3923 -47.2743 -4606.44 133.034 -20.9454 132.909 -4061.66 ENERGY: 767 2958.5859 3971.1440 5743.9265 12.7972 -104395.8404 3310.8483 0.0000 0.0000 0.0000 -88398.5385 0.0000 -88398.5385 -88398.5385 0.0000 -4474.3248 -4385.8563 373612.4489 -4474.3248 -4385.8563 PRESSURE: 768 -4538.78 -57.0999 -18.1601 -57.0999 -4648.68 127.885 -18.1601 127.885 -4089.03 GPRESSURE: 768 -4458.22 -52.9929 -3.41054 -53.9184 -4572.9 131.068 -14.5995 132.803 -4027.6 ENERGY: 768 2963.9490 3977.1325 5743.1291 12.8754 -104421.6023 3322.2154 0.0000 0.0000 0.0000 -88402.3009 0.0000 -88402.3009 -88402.3009 0.0000 -4425.4970 -4352.9066 373612.4489 -4425.4970 -4352.9066 PRESSURE: 769 -4504.23 -66.2241 -3.92643 -66.2241 -4591.93 131.216 -3.92643 131.216 -4031.57 GPRESSURE: 769 -4395.5 -63.9767 15.8054 -66.8591 -4506.72 127.755 -2.45979 132.859 -3958.87 ENERGY: 769 3023.0741 4005.0912 5742.5848 14.4497 -104475.2272 3354.2045 0.0000 0.0000 0.0000 -88335.8229 0.0000 -88335.8229 -88335.8229 0.0000 -4375.9089 -4287.0294 373612.4489 -4375.9089 -4287.0294 LINE MINIMIZER BRACKET: DX 0.000640876 0.00128175 DU -3.7624 66.478 DUDX -25247.9 13117 90890.6 PRESSURE: 770 -4551.34 -55.2757 -20.7977 -55.2757 -4665.1 127.353 -20.7977 127.353 -4105.38 GPRESSURE: 770 -4469.07 -51.1142 -6.84415 -51.6593 -4584.45 131.716 -16.7787 132.816 -4039.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 2960.2776 3974.4624 5743.3648 12.7952 -104412.6850 3317.9531 0.0000 0.0000 0.0000 -88403.8320 0.0000 -88403.8320 -88403.8320 0.0000 -4440.6044 -4364.3358 373612.4489 -4440.6044 -4364.3358 LINE MINIMIZER BRACKET: DX 0.000419513 0.000221363 DU -5.2935 1.53111 DUDX -25247.9 -160.214 13117 PRESSURE: 771 -4550.02 -55.4953 -20.5316 -55.4953 -4663.37 127.423 -20.5316 127.423 -4103.67 GPRESSURE: 771 -4468.01 -51.3366 -6.49888 -51.9198 -4583.3 131.67 -16.5584 132.83 -4038.3 ENERGY: 771 2960.5583 3974.7008 5743.3393 12.8007 -104413.5851 3318.3632 0.0000 0.0000 0.0000 -88403.8228 0.0000 -88403.8228 -88403.8228 0.0000 -4439.0199 -4363.2047 373612.4489 -4439.0199 -4363.2047 LINE MINIMIZER BRACKET: DX 0.000419513 2.21363e-05 DU -5.2935 0.00919103 DUDX -25247.9 -160.214 1166.22 PRESSURE: 772 -4551.16 -55.2997 -20.7605 -55.2997 -4664.86 127.361 -20.7605 127.361 -4105.14 GPRESSURE: 772 -4468.93 -51.1391 -6.79621 -51.6886 -4584.3 131.709 -16.7476 132.816 -4039.32 ENERGY: 772 2960.3155 3974.4952 5743.3612 12.7959 -104412.8138 3318.0099 0.0000 0.0000 0.0000 -88403.8360 0.0000 -88403.8360 -88403.8360 0.0000 -4440.3862 -4364.1820 373612.4489 -4440.3862 -4364.1820 LINE MINIMIZER BRACKET: DX 3.08172e-06 1.90546e-05 DU -0.00403898 0.01323 DUDX -160.214 24.5827 1166.22 LINE MINIMIZER REDUCING GRADIENT FROM 58861 TO 58.861 PRESSURE: 773 -4486.43 -57.1583 -18.7455 -57.1583 -4592.92 124.663 -18.7455 124.663 -4028.67 GPRESSURE: 773 -4460.27 -51.0879 -6.12311 -50.0023 -4570.25 126.191 -17.245 128.761 -4018.03 ENERGY: 773 2943.4740 3977.3178 5742.3604 12.9676 -104432.4919 3325.6915 0.0000 0.0000 0.0000 -88430.6807 0.0000 -88430.6807 -88430.6807 0.0000 -4369.3411 -4349.5142 373612.4489 -4369.3411 -4349.5142 PRESSURE: 774 -4437.15 -58.6106 -16.6366 -58.6106 -4536.3 121.809 -16.6366 121.809 -3967.2 GPRESSURE: 774 -4451.96 -50.977 -5.3567 -48.2261 -4556.45 120.609 -17.5932 124.708 -3996.64 ENERGY: 774 2942.3272 3985.1348 5741.7310 13.5646 -104452.7395 3335.9838 0.0000 0.0000 0.0000 -88433.9981 0.0000 -88433.9981 -88433.9981 0.0000 -4313.5495 -4335.0155 373612.4489 -4313.5495 -4335.0155 PRESSURE: 775 -4385.31 -60.2536 -12.5113 -60.2536 -4468.03 115.516 -12.5113 115.516 -3888.93 GPRESSURE: 775 -4436.85 -50.5605 -3.88436 -44.4561 -4528.59 109.1 -18.2803 116.456 -3953.15 ENERGY: 775 2987.0881 4015.7513 5741.5502 16.0290 -104495.0289 3364.8968 0.0000 0.0000 0.0000 -88369.7135 0.0000 -88369.7135 -88369.7135 0.0000 -4247.4228 -4306.1965 373612.4489 -4247.4228 -4306.1965 LINE MINIMIZER BRACKET: DX 0.000657622 0.00131524 DU -3.31742 64.2847 DUDX -23076.9 12772.6 85182.1 PRESSURE: 776 -4453.01 -58.1311 -17.4031 -58.1311 -4554.89 122.841 -17.4031 122.841 -3987.48 GPRESSURE: 776 -4454.87 -51.02 -5.6447 -48.8677 -4561.42 122.614 -17.4841 126.151 -4004.28 ENERGY: 776 2940.9366 3981.7586 5741.9145 13.3019 -104445.4084 3331.9873 0.0000 0.0000 0.0000 -88435.5096 0.0000 -88435.5096 -88435.5096 0.0000 -4331.7906 -4340.1920 373612.4489 -4331.7906 -4340.1920 LINE MINIMIZER BRACKET: DX 0.000421907 0.000235715 DU -4.82889 1.51147 DUDX -23076.9 -92.4224 12772.6 PRESSURE: 777 -4451.35 -58.1778 -17.3337 -58.1778 -4552.93 122.732 -17.3337 122.732 -3985.36 GPRESSURE: 777 -4454.6 -51.012 -5.62417 -48.8004 -4560.92 122.407 -17.5006 125.998 -4003.51 ENERGY: 777 2940.9851 3982.0674 5741.8940 13.3257 -104446.1388 3332.3713 0.0000 0.0000 0.0000 -88435.4953 0.0000 -88435.4953 -88435.4953 0.0000 -4329.8792 -4339.6746 373612.4489 -4329.8792 -4339.6746 LINE MINIMIZER BRACKET: DX 0.000421907 2.35715e-05 DU -4.82889 0.0142987 DUDX -23076.9 -92.4224 1193.19 PRESSURE: 778 -4452.84 -58.1415 -17.3891 -58.1415 -4554.69 122.829 -17.3891 122.829 -3987.26 GPRESSURE: 778 -4454.84 -51.0246 -5.63564 -48.8668 -4561.37 122.593 -17.4784 126.134 -4004.2 ENERGY: 778 2940.9405 3981.7892 5741.9124 13.3042 -104445.4805 3332.0255 0.0000 0.0000 0.0000 -88435.5086 0.0000 -88435.5086 -88435.5086 0.0000 -4331.5976 -4340.1390 373612.4489 -4331.5976 -4340.1390 LINE MINIMIZER BRACKET: DX 0.000421907 2.35715e-06 DU -4.82889 0.000963947 DUDX -23076.9 -92.4224 36.1739 LINE MINIMIZER REDUCING GRADIENT FROM 58769.2 TO 58.7692 PRESSURE: 779 -4432.55 -58.0691 -13.1351 -58.0691 -4525.64 120.539 -13.1351 120.539 -3963.53 GPRESSURE: 779 -4453.86 -49.9245 -7.15771 -46.9428 -4549.1 119.679 -19.6369 122.765 -3989.39 ENERGY: 779 2938.0803 3987.3462 5740.7429 13.4098 -104484.5242 3342.1463 0.0000 0.0000 0.0000 -88462.7987 0.0000 -88462.7987 -88462.7987 0.0000 -4307.2395 -4330.7823 373612.4489 -4307.2395 -4330.7823 PRESSURE: 780 -4427.46 -57.4456 -9.07887 -57.4456 -4511.38 118.417 -9.07887 118.417 -3954.83 GPRESSURE: 780 -4452.87 -48.7433 -8.76447 -44.9438 -4536.57 117.021 -21.9018 119.654 -3974.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 2949.7790 3997.5766 5739.8546 13.7158 -104524.1573 3354.8481 0.0000 0.0000 0.0000 -88468.3832 0.0000 -88468.3832 -88468.3832 0.0000 -4297.8896 -4321.3895 373612.4489 -4297.8896 -4321.3895 PRESSURE: 781 -4461.82 -54.837 -0.691454 -54.837 -4526.81 115.33 -0.691454 115.33 -3982.21 GPRESSURE: 781 -4449.81 -46.4416 -11.439 -41.0854 -4510.18 113.109 -25.9445 114.868 -3945.42 ENERGY: 781 3017.2017 4032.1116 5738.9102 14.9263 -104604.9962 3388.5339 0.0000 0.0000 0.0000 -88413.3125 0.0000 -88413.3125 -88413.3125 0.0000 -4323.6138 -4301.8029 373612.4489 -4323.6138 -4301.8029 LINE MINIMIZER BRACKET: DX 0.000648572 0.00129714 DU -5.58455 55.0707 DUDX -25378.5 8275.62 76884.5 PRESSURE: 782 -4427.36 -57.6565 -10.0931 -57.6565 -4513.43 118.916 -10.0931 118.916 -3955.6 GPRESSURE: 782 -4453.18 -49.0416 -8.40659 -45.4451 -4539.59 117.642 -21.3787 120.387 -3978.34 ENERGY: 782 2945.5628 3994.6367 5740.0464 13.6224 -104514.3902 3351.4901 0.0000 0.0000 0.0000 -88469.0317 0.0000 -88469.0317 -88469.0317 0.0000 -4298.7967 -4323.7025 373612.4489 -4298.7967 -4323.7025 LINE MINIMIZER BRACKET: DX 0.000489645 0.000158927 DU -6.23299 0.648435 DUDX -25378.5 -1.70723 8275.62 LINE MINIMIZER REDUCING GRADIENT FROM 59955.5 TO 59.9555 PRESSURE: 783 -4463.52 -59.8444 -15.8129 -59.8444 -4533.33 123.573 -15.8129 123.573 -3976.26 GPRESSURE: 783 -4465.49 -56.336 -15.1469 -52.9116 -4545.04 121.27 -27.092 124.595 -3975.73 ENERGY: 783 2950.3372 3999.3774 5739.0308 13.2400 -104563.0610 3364.7963 0.0000 0.0000 0.0000 -88496.2793 0.0000 -88496.2793 -88496.2793 0.0000 -4324.3718 -4328.7542 373612.4489 -4324.3718 -4328.7542 PRESSURE: 784 -4514.67 -61.6256 -21.3573 -61.6256 -4568.63 128.285 -21.3573 128.285 -4011.98 GPRESSURE: 784 -4477.27 -63.6868 -21.7245 -60.4485 -4550.35 125.136 -32.6504 129.069 -3973.16 ENERGY: 784 2969.1471 4008.9452 5738.3123 13.2420 -104612.2913 3380.8198 0.0000 0.0000 0.0000 -88501.8250 0.0000 -88501.8250 -88501.8250 0.0000 -4365.0922 -4333.5902 373612.4489 -4365.0922 -4333.5902 PRESSURE: 785 -4661.57 -63.8702 -32.7353 -63.8702 -4684.87 137.69 -32.7353 137.69 -4128.11 GPRESSURE: 785 -4498.84 -78.5601 -35.3001 -75.7282 -4559.85 133.37 -44.2358 138.631 -3967.58 ENERGY: 785 3049.4840 4042.5617 5737.7448 14.3973 -104712.3685 3421.5583 0.0000 0.0000 0.0000 -88446.6224 0.0000 -88446.6224 -88446.6224 0.0000 -4491.5146 -4342.0890 373612.4489 -4491.5146 -4342.0890 LINE MINIMIZER BRACKET: DX 0.000634553 0.00126911 DU -5.54571 55.2026 DUDX -25960.2 8381.14 78635.1 PRESSURE: 786 -4500.78 -61.2159 -20.0112 -61.2159 -4558.49 127.194 -20.0112 127.194 -4001.86 GPRESSURE: 786 -4474.44 -61.8678 -20.123 -58.5882 -4548.99 124.237 -31.3001 128.012 -3973.8 ENERGY: 786 2963.2395 4006.1573 5738.4610 13.2060 -104600.1688 3376.6398 0.0000 0.0000 0.0000 -88502.4652 0.0000 -88502.4652 -88502.4652 0.0000 -4353.7087 -4332.4101 373612.4489 -4353.7087 -4332.4101 LINE MINIMIZER BRACKET: DX 0.000479236 0.000155317 DU -6.18598 0.640269 DUDX -25960.2 -63.7783 8381.14 PRESSURE: 787 -4502.11 -61.2628 -20.1405 -61.2628 -4559.47 127.306 -20.1405 127.306 -4002.82 GPRESSURE: 787 -4474.72 -62.0539 -20.2773 -58.778 -4549.14 124.329 -31.4308 128.119 -3973.73 ENERGY: 787 2963.7922 4006.4230 5738.4453 13.2086 -104601.3765 3377.0502 0.0000 0.0000 0.0000 -88502.4573 0.0000 -88502.4573 -88502.4573 0.0000 -4354.8033 -4332.5261 373612.4489 -4354.8033 -4332.5261 LINE MINIMIZER BRACKET: DX 0.000479236 1.55317e-05 DU -6.18598 0.00797504 DUDX -25960.2 -63.7783 779.569 PRESSURE: 788 -4500.91 -61.2171 -20.0246 -61.2171 -4558.59 127.201 -20.0246 127.201 -4001.96 GPRESSURE: 788 -4474.47 -61.8829 -20.1392 -58.6036 -4549 124.242 -31.3137 128.019 -3973.79 ENERGY: 788 2963.2944 4006.1837 5738.4594 13.2062 -104600.2910 3376.6808 0.0000 0.0000 0.0000 -88502.4665 0.0000 -88502.4665 -88502.4665 0.0000 -4353.8192 -4332.4231 373612.4489 -4353.8192 -4332.4231 LINE MINIMIZER BRACKET: DX 1.55317e-06 1.39785e-05 DU -0.00123889 0.00921393 DUDX -63.7783 20.5688 779.569 LINE MINIMIZER REDUCING GRADIENT FROM 56608.3 TO 56.6083 PRESSURE: 789 -4500.11 -59.3519 -22.4134 -59.3519 -4552.72 123.097 -22.4134 123.097 -3993.6 GPRESSURE: 789 -4472.55 -65.0342 -20.5584 -58.9019 -4545.84 125.185 -27.4799 128.343 -3974.97 ENERGY: 789 2955.3682 4004.5454 5737.4822 13.0241 -104628.1198 3389.0183 0.0000 0.0000 0.0000 -88528.6816 0.0000 -88528.6816 -88528.6816 0.0000 -4348.8112 -4331.1191 373612.4489 -4348.8112 -4331.1191 PRESSURE: 790 -4513.4 -57.3065 -24.9946 -57.3065 -4561.18 118.85 -24.9946 118.85 -3999.88 GPRESSURE: 790 -4470.24 -68.3336 -20.917 -59.3682 -4542.31 126.102 -23.5938 128.627 -3976.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 2960.9184 4006.9151 5736.7900 13.2461 -104656.5813 3403.9542 0.0000 0.0000 0.0000 -88534.7575 0.0000 -88534.7575 -88534.7575 0.0000 -4358.1510 -4329.6174 373612.4489 -4358.1510 -4329.6174 PRESSURE: 791 -4582.5 -52.283 -30.0056 -52.283 -4620.52 109.8 -30.0056 109.8 -4055.49 GPRESSURE: 791 -4464.68 -75.0252 -20.7939 -60.4031 -4533.52 127.812 -14.974 128.97 -3978.62 ENERGY: 791 3012.4166 4023.7086 5736.2559 14.8959 -104715.3697 3442.0367 0.0000 0.0000 0.0000 -88486.0559 0.0000 -88486.0559 -88486.0559 0.0000 -4419.5024 -4325.6066 373612.4489 -4419.5024 -4325.6066 LINE MINIMIZER BRACKET: DX 0.000645082 0.00129016 DU -6.07595 48.7016 DUDX -25268.3 6143.28 69618.3 PRESSURE: 792 -4509.7 -57.7657 -24.4647 -57.7657 -4558.44 119.792 -24.4647 119.792 -3997.51 GPRESSURE: 792 -4470.76 -67.7104 -20.8484 -59.303 -4543.11 126.017 -24.3596 128.667 -3976.06 ENERGY: 792 2958.7573 4006.1296 5736.9041 13.1704 -104650.9544 3400.7957 0.0000 0.0000 0.0000 -88535.1973 0.0000 -88535.1973 -88535.1973 0.0000 -4355.2169 -4329.9772 373612.4489 -4355.2169 -4329.9772 LINE MINIMIZER BRACKET: DX 0.000517757 0.000127326 DU -6.5157 0.439749 DUDX -25268.3 -67.2001 6143.28 PRESSURE: 793 -4510.06 -57.7226 -24.5204 -57.7226 -4558.73 119.704 -24.5204 119.704 -3997.72 GPRESSURE: 793 -4470.73 -67.7749 -20.8586 -59.3108 -4543.06 126.031 -24.2855 128.67 -3976.09 ENERGY: 793 2958.9498 4006.2011 5736.8922 13.1773 -104651.5327 3401.1068 0.0000 0.0000 0.0000 -88535.2054 0.0000 -88535.2054 -88535.2054 0.0000 -4355.5025 -4329.9587 373612.4489 -4355.5025 -4329.9587 LINE MINIMIZER BRACKET: DX 1.27326e-05 0.000114593 DU -0.00814761 0.447896 DUDX -67.2001 553.765 6143.28 PRESSURE: 794 -4509.98 -57.7325 -24.5099 -57.7325 -4558.67 119.722 -24.5099 119.722 -3997.69 GPRESSURE: 794 -4470.74 -67.7602 -20.8585 -59.3096 -4543.08 126.026 -24.3047 128.667 -3976.1 ENERGY: 794 2958.9047 4006.1844 5736.8950 13.1757 -104651.4081 3401.0346 0.0000 0.0000 0.0000 -88535.2138 0.0000 -88535.2138 -88535.2138 0.0000 -4355.4457 -4329.9730 373612.4489 -4355.4457 -4329.9730 LINE MINIMIZER BRACKET: DX 9.77912e-06 2.95343e-06 DU -0.0165723 0.00842465 DUDX -67.2001 409.666 553.765 PRESSURE: 795 -4509.96 -57.735 -24.5038 -57.735 -4558.64 119.731 -24.5038 119.731 -3997.67 GPRESSURE: 795 -4470.75 -67.754 -20.8555 -59.308 -4543.08 126.026 -24.3086 128.669 -3976.09 ENERGY: 795 2958.8898 4006.1789 5736.8959 13.1751 -104651.3644 3401.0107 0.0000 0.0000 0.0000 -88535.2140 0.0000 -88535.2140 -88535.2140 0.0000 -4355.4244 -4329.9753 373612.4489 -4355.4244 -4329.9753 LINE MINIMIZER BRACKET: DX 8.80121e-06 9.77912e-07 DU -0.0167801 0.0002078 DUDX -67.2001 361.995 409.666 PRESSURE: 796 -4509.93 -57.7401 -24.5019 -57.7401 -4558.62 119.737 -24.5019 119.737 -3997.65 GPRESSURE: 796 -4470.75 -67.7517 -20.8565 -59.3093 -4543.08 126.026 -24.3156 128.669 -3976.09 ENERGY: 796 2958.8765 4006.1739 5736.8967 13.1746 -104651.3219 3400.9892 0.0000 0.0000 0.0000 -88535.2110 0.0000 -88535.2110 -88535.2110 0.0000 -4355.4021 -4329.9741 373612.4489 -4355.4021 -4329.9741 LINE MINIMIZER BRACKET: DX 8.80121e-07 9.77912e-07 DU -0.00299538 0.0002078 DUDX 319.061 361.995 409.666 PRESSURE: 797 -4509.96 -57.735 -24.5038 -57.735 -4558.64 119.731 -24.5038 119.731 -3997.67 GPRESSURE: 797 -4470.75 -67.754 -20.8555 -59.308 -4543.08 126.026 -24.3086 128.669 -3976.09 ENERGY: 797 2958.8898 4006.1789 5736.8959 13.1751 -104651.3644 3401.0107 0.0000 0.0000 0.0000 -88535.2140 0.0000 -88535.2140 -88535.2140 0.0000 -4355.4244 -4329.9753 373612.4489 -4355.4244 -4329.9753 LINE MINIMIZER REDUCING GRADIENT FROM 55162.1 TO 55.1621 PRESSURE: 798 -4494.18 -62.6145 -26.6821 -62.6145 -4539.46 121.854 -26.6821 121.854 -3972.41 GPRESSURE: 798 -4477.45 -72.9765 -23.7194 -59.5008 -4533.9 129.166 -23.127 131.943 -3976.2 ENERGY: 798 2946.5849 3998.3267 5735.7991 13.0644 -104668.2154 3414.6406 0.0000 0.0000 0.0000 -88559.7997 0.0000 -88559.7997 -88559.7997 0.0000 -4335.3534 -4329.1837 373612.4489 -4335.3534 -4329.1837 PRESSURE: 799 -4492.58 -67.3828 -28.6465 -67.3828 -4533.97 124.315 -28.6465 124.315 -3961.21 GPRESSURE: 799 -4484.33 -78.4934 -26.4422 -60.0437 -4524.3 132.606 -21.8241 135.497 -3976.53 ENERGY: 799 2948.6766 3995.4400 5734.9483 13.1972 -104685.5497 3430.8188 0.0000 0.0000 0.0000 -88562.4688 0.0000 -88562.4688 -88562.4688 0.0000 -4329.2513 -4328.3873 373612.4489 -4329.2513 -4328.3873 PRESSURE: 800 -4532.08 -75.6386 -32.5682 -75.6386 -4564.39 130.254 -32.5682 130.254 -3981.6 GPRESSURE: 800 -4498.7 -89.4981 -32.2389 -61.2742 -4504.16 140.395 -19.5875 143.401 -3978.51 TIMING: 800 CPU: 134.967, 0.166324/step Wall: 134.967, 0.166324/step, 0.147843 hours remaining, 2589.031250 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 2996.0385 4004.6368 5733.9997 14.2013 -104722.3750 3471.2166 0.0000 0.0000 0.0000 -88502.2821 0.0000 -88502.2821 -88502.2821 0.0000 -4359.3560 -4327.1251 373612.4489 -4359.3560 -4327.1251 LINE MINIMIZER BRACKET: DX 0.000642653 0.00128531 DU -2.66904 60.1867 DUDX -21284.4 12699.8 81390.7 PRESSURE: 801 -4491.64 -65.6536 -27.8667 -65.6536 -4534.41 123.305 -27.8667 123.305 -3963.81 GPRESSURE: 801 -4481.84 -76.4304 -25.3644 -59.8517 -4527.94 131.228 -22.2617 134.089 -3976.41 ENERGY: 801 2946.2004 3995.9435 5735.2398 13.1184 -104678.9970 3424.4181 0.0000 0.0000 0.0000 -88564.0768 0.0000 -88564.0768 -88564.0768 0.0000 -4329.9515 -4328.7290 373612.4489 -4329.9515 -4328.7290 LINE MINIMIZER BRACKET: DX 0.000400512 0.00024214 DU -4.27703 1.60799 DUDX -21284.4 -124.046 12699.8 PRESSURE: 802 -4491.65 -65.8266 -27.9782 -65.8266 -4534.28 123.407 -27.9782 123.407 -3963.48 GPRESSURE: 802 -4482.09 -76.6332 -25.5034 -59.8677 -4527.58 131.366 -22.2505 134.229 -3976.44 ENERGY: 802 2946.3562 3995.8614 5735.2091 13.1248 -104679.6592 3425.0415 0.0000 0.0000 0.0000 -88564.0664 0.0000 -88564.0664 -88564.0664 0.0000 -4329.8030 -4328.7052 373612.4489 -4329.8030 -4328.7052 LINE MINIMIZER BRACKET: DX 0.000400512 2.4214e-05 DU -4.27703 0.010375 DUDX -21284.4 -124.046 1157.25 PRESSURE: 803 -4491.64 -65.6694 -27.8797 -65.6694 -4534.38 123.319 -27.8797 123.319 -3963.76 GPRESSURE: 803 -4481.87 -76.4497 -25.3805 -59.85 -4527.89 131.245 -22.2613 134.107 -3976.4 ENERGY: 803 2946.2168 3995.9339 5735.2363 13.1191 -104679.0647 3424.4879 0.0000 0.0000 0.0000 -88564.0706 0.0000 -88564.0706 -88564.0706 0.0000 -4329.9270 -4328.7196 373612.4489 -4329.9270 -4328.7196 LINE MINIMIZER BRACKET: DX 0.000400512 2.71814e-06 DU -4.27703 0.00617969 DUDX -21284.4 -124.046 19.8791 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 59369.4 TO 59.3694 PRESSURE: 804 -4672.63 -17.5422 -50.0455 -17.5422 -4833.06 143.448 -50.0455 143.448 -4160.65 GPRESSURE: 804 -4578.51 -28.2428 -50.0018 -24.5033 -4779.19 118.505 -62.6631 125.598 -4082.17 ENERGY: 804 3488.5202 4089.3264 5735.4664 14.7771 -104773.5603 3418.4281 0.0000 0.0000 0.0000 -88027.0422 0.0000 -88027.0422 -88027.0422 0.0000 -4555.4442 -4479.9590 373612.4489 -4555.4442 -4479.9590 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 537.028 DUDX -59369.4 -59369.4 321615 PRESSURE: 805 -4505.11 -59.2321 -31.456 -59.2321 -4568.67 125.55 -31.456 125.55 -3981.84 GPRESSURE: 805 -4486.39 -69.7213 -29.8397 -55.1191 -4559.59 127.959 -29.2555 131.579 -3984.68 ENERGY: 805 2949.5940 3991.5538 5734.9320 12.7381 -104693.8647 3421.9709 0.0000 0.0000 0.0000 -88583.0759 0.0000 -88583.0759 -88583.0759 0.0000 -4351.8708 -4343.5545 373612.4489 -4351.8708 -4343.5545 LINE MINIMIZER BRACKET: DX 0.000638327 0.00345767 DU -19.0054 556.034 DUDX -59369.4 25.5905 321615 LINE MINIMIZER REDUCING GRADIENT FROM 44978.9 TO 44.9789 PRESSURE: 806 -4505.65 -60.4944 -28.9786 -60.4944 -4558.46 128.944 -28.9786 128.944 -3979.04 GPRESSURE: 806 -4486.11 -69.6873 -28.7739 -56.0198 -4548.3 128.559 -31.697 131.784 -3975.4 ENERGY: 806 2952.0213 3987.6085 5734.3535 12.5078 -104707.9798 3417.8134 0.0000 0.0000 0.0000 -88603.6754 0.0000 -88603.6754 -88603.6754 0.0000 -4347.7182 -4336.6072 373612.4489 -4347.7182 -4336.6072 PRESSURE: 807 -4508.19 -61.7259 -26.486 -61.7259 -4550.26 132.288 -26.486 132.288 -3978.23 GPRESSURE: 807 -4486.31 -69.6591 -27.6331 -56.915 -4537.51 129.172 -34.0643 132.008 -3966.59 ENERGY: 807 2960.5476 3986.1644 5733.9367 12.6647 -104722.1479 3414.1263 0.0000 0.0000 0.0000 -88614.7081 0.0000 -88614.7081 -88614.7081 0.0000 -4345.5596 -4330.1368 373612.4489 -4345.5596 -4330.1368 PRESSURE: 808 -4519.31 -64.1681 -21.4343 -64.1681 -4539.97 139.046 -21.4343 139.046 -3982.36 GPRESSURE: 808 -4488.18 -69.697 -25.1004 -58.774 -4517.5 130.655 -38.5477 132.718 -3950.18 ENERGY: 808 2995.9241 3990.7736 5733.5977 14.1454 -104750.6172 3408.1450 0.0000 0.0000 0.0000 -88608.0314 0.0000 -88608.0314 -88608.0314 0.0000 -4347.2146 -4318.6198 373612.4489 -4347.2146 -4318.6198 LINE MINIMIZER BRACKET: DX 0.000566 0.001132 DU -11.0327 6.67674 DUDX -28006.1 -11027.1 22953.8 PRESSURE: 809 -4510.97 -62.5667 -24.8445 -62.5667 -4546.08 134.5 -24.8445 134.5 -3978.73 GPRESSURE: 809 -4486.75 -69.7007 -26.8392 -57.5525 -4530.83 129.637 -35.5535 132.221 -3961.07 ENERGY: 809 2969.3869 3986.5685 5733.7533 12.9759 -104731.4394 3411.9750 0.0000 0.0000 0.0000 -88616.7797 0.0000 -88616.7797 -88616.7797 0.0000 -4345.2616 -4326.2138 373612.4489 -4345.2616 -4326.2138 LINE MINIMIZER BRACKET: DX 0.000368758 0.000763242 DU -2.07164 8.74838 DUDX -11027.1 38.6604 22953.8 LINE MINIMIZER REDUCING GRADIENT FROM 75340.6 TO 75.3406 PRESSURE: 810 -4493.65 -60.0922 -26.0955 -60.0922 -4547.32 130.478 -26.0955 130.478 -3973.41 GPRESSURE: 810 -4483 -65.2123 -26.4263 -52.7206 -4537.77 127.084 -36.4413 127.848 -3961.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 2962.7334 3984.2502 5733.3440 13.3014 -104743.8339 3407.8472 0.0000 0.0000 0.0000 -88642.3577 0.0000 -88642.3577 -88642.3577 0.0000 -4338.1257 -4327.5688 373612.4489 -4338.1257 -4327.5688 PRESSURE: 811 -4478.76 -57.5674 -27.2883 -57.5674 -4551 126.545 -27.2883 126.545 -3970.46 GPRESSURE: 811 -4479.35 -60.7008 -25.8904 -47.8595 -4544.86 124.657 -37.2071 123.623 -3962.93 ENERGY: 811 2962.6694 3984.3792 5733.0505 13.7822 -104756.2058 3404.4833 0.0000 0.0000 0.0000 -88657.8412 0.0000 -88657.8412 -88657.8412 0.0000 -4333.4048 -4329.0461 373612.4489 -4333.4048 -4329.0461 PRESSURE: 812 -4456.57 -52.35 -29.7028 -52.35 -4565.54 119.004 -29.7028 119.004 -3971.41 GPRESSURE: 812 -4472.68 -51.5745 -24.6453 -38.0348 -4559.39 120.249 -38.5882 115.672 -3964.96 ENERGY: 812 2982.3406 3991.9728 5732.8136 15.2072 -104780.8255 3400.0182 0.0000 0.0000 0.0000 -88658.4731 0.0000 -88658.4731 -88658.4731 0.0000 -4331.1758 -4332.3427 373612.4489 -4331.1758 -4332.3427 PRESSURE: 813 -4442.65 -41.687 -34.7846 -41.687 -4624.08 104.648 -34.7846 104.648 -4001.42 GPRESSURE: 813 -4461.84 -33.3631 -21.5996 -18.3882 -4590.52 112.563 -40.8807 101.157 -3970.02 ENERGY: 813 3101.1793 4036.4413 5733.7591 19.8933 -104829.9035 3399.9878 0.0000 0.0000 0.0000 -88538.6428 0.0000 -88538.6428 -88538.6428 0.0000 -4356.0529 -4340.7912 373612.4489 -4356.0529 -4340.7912 LINE MINIMIZER BRACKET: DX 0.000812269 0.00162454 DU -0.631947 119.83 DUDX -25674.5 23986.4 123467 PRESSURE: 814 -4466.07 -54.9074 -28.4924 -54.9074 -4557.33 122.615 -28.4924 122.615 -3969.81 GPRESSURE: 814 -4475.82 -56.0123 -25.2404 -42.8135 -4552.32 122.325 -37.9084 119.451 -3963.96 ENERGY: 814 2969.5144 3987.0745 5732.8698 14.4402 -104768.9369 3401.8061 0.0000 0.0000 0.0000 -88663.2319 0.0000 -88663.2319 -88663.2319 0.0000 -4331.0668 -4330.7008 373612.4489 -4331.0668 -4330.7008 LINE MINIMIZER BRACKET: DX 0.000418894 0.000393375 DU -5.39071 4.75877 DUDX -25674.5 -66.0342 23986.4 LINE MINIMIZER REDUCING GRADIENT FROM 80553.5 TO 80.5535 PRESSURE: 815 -4457.75 -58.7445 -26.6208 -58.7445 -4546.99 126.393 -26.6208 126.393 -3958.97 GPRESSURE: 815 -4483.17 -59.5516 -19.8517 -50.2716 -4558.56 129.032 -29.3477 124.076 -3970.33 ENERGY: 815 2958.0988 3983.6035 5732.1655 13.5251 -104793.1779 3400.0209 0.0000 0.0000 0.0000 -88705.7641 0.0000 -88705.7641 -88705.7641 0.0000 -4321.2384 -4337.3519 373612.4489 -4321.2384 -4337.3519 PRESSURE: 816 -4461.23 -61.5636 -25.2422 -61.5636 -4548.49 131.023 -25.2422 131.023 -3959.69 GPRESSURE: 816 -4490.66 -62.5389 -14.6133 -57.1691 -4564.77 136.522 -20.9439 129.522 -3976.89 ENERGY: 816 2974.5634 3989.4801 5731.9869 13.2145 -104817.5287 3401.8605 0.0000 0.0000 0.0000 -88706.4232 0.0000 -88706.4232 -88706.4232 0.0000 -4323.1334 -4344.1074 373612.4489 -4323.1334 -4344.1074 PRESSURE: 817 -4503.46 -64.5881 -24.168 -64.5881 -4587.16 143.301 -24.168 143.301 -3995.68 GPRESSURE: 817 -4506.03 -67.2825 -4.8874 -69.6816 -4577.29 154.327 -4.82652 143.308 -3990.56 ENERGY: 817 3091.5198 4029.2528 5733.1703 14.3251 -104866.3165 3416.1382 0.0000 0.0000 0.0000 -88581.9104 0.0000 -88581.9104 -88581.9104 0.0000 -4362.1003 -4357.9618 373612.4489 -4362.1003 -4357.9618 LINE MINIMIZER BRACKET: DX 0.000789971 0.00157994 DU -0.6591 124.513 DUDX -27428 25661.9 131913 PRESSURE: 818 -4458.14 -60.3281 -25.8525 -60.3281 -4546.31 128.687 -25.8525 128.687 -3957.95 GPRESSURE: 818 -4487.08 -61.1637 -17.1325 -53.9016 -4561.8 132.808 -25.001 126.791 -3973.74 ENERGY: 818 2963.1041 3985.4675 5732.0073 13.2908 -104805.7755 3400.5220 0.0000 0.0000 0.0000 -88711.3838 0.0000 -88711.3838 -88711.3838 0.0000 -4320.8016 -4340.8723 373612.4489 -4320.8016 -4340.8723 LINE MINIMIZER BRACKET: DX 0.000407423 0.000382548 DU -5.61966 4.96056 DUDX -27428 -43.3189 25661.9 LINE MINIMIZER REDUCING GRADIENT FROM 75908.9 TO 75.9089 PRESSURE: 819 -4494.95 -58.8427 -32.6106 -58.8427 -4596.67 129.061 -32.6106 129.061 -4017.84 GPRESSURE: 819 -4503.16 -62.5246 -27.7818 -59.4863 -4595.63 140.367 -32.5988 133.021 -4017.82 ENERGY: 819 2961.1755 3985.3859 5731.1856 12.7690 -104842.5252 3403.8403 0.0000 0.0000 0.0000 -88748.1688 0.0000 -88748.1688 -88748.1688 0.0000 -4369.8222 -4372.2012 373612.4489 -4369.8222 -4372.2012 PRESSURE: 820 -4544.15 -56.9157 -38.8012 -56.9157 -4658.2 129.299 -38.8012 129.299 -4088.41 GPRESSURE: 820 -4520.56 -63.5872 -37.8718 -64.7706 -4629.68 148.098 -39.547 139.494 -4061.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 2988.4697 3993.1171 5730.9595 13.4372 -104879.4222 3410.4299 0.0000 0.0000 0.0000 -88743.0088 0.0000 -88743.0088 -88743.0088 0.0000 -4430.2565 -4404.0313 373612.4489 -4430.2565 -4404.0313 LINE MINIMIZER BRACKET: DX 0.000762745 0.000762745 DU -36.785 5.16 DUDX -75908.9 -20792.8 34308.6 PRESSURE: 821 -4512.05 -58.2182 -35.0251 -58.2182 -4618.53 129.131 -35.0251 129.131 -4043.24 GPRESSURE: 821 -4509.55 -63.0117 -31.6626 -61.5713 -4608.4 143.23 -35.3109 135.4 -4034.47 ENERGY: 821 2968.0411 3987.3844 5731.0291 12.8798 -104856.4198 3405.9443 0.0000 0.0000 0.0000 -88751.1412 0.0000 -88751.1412 -88751.1412 0.0000 -4391.2709 -4384.1413 373612.4489 -4391.2709 -4384.1413 LINE MINIMIZER BRACKET: DX 0.000287751 0.000474994 DU -2.97243 8.13243 DUDX -20792.8 -7.6835 34308.6 LINE MINIMIZER REDUCING GRADIENT FROM 65278.2 TO 65.2782 PRESSURE: 822 -4529.47 -54.7221 -36.6007 -54.7221 -4626.96 127.703 -36.6007 127.703 -4057.12 GPRESSURE: 822 -4518.47 -60.0708 -33.4957 -57.7973 -4606.93 142.738 -35.4843 134.978 -4038.78 ENERGY: 822 2964.5346 3985.2619 5730.5280 12.8812 -104872.3453 3407.8173 0.0000 0.0000 0.0000 -88771.3223 0.0000 -88771.3223 -88771.3223 0.0000 -4404.5158 -4388.0609 373612.4489 -4404.5158 -4388.0609 PRESSURE: 823 -4549.25 -51.1925 -38.1884 -51.1925 -4637.82 126.374 -38.1884 126.374 -4073.29 GPRESSURE: 823 -4527.66 -57.1697 -35.2864 -54.0684 -4605.86 142.337 -35.6042 134.634 -4043.29 ENERGY: 823 2967.3998 3985.1490 5730.1273 13.0060 -104888.3107 3410.3047 0.0000 0.0000 0.0000 -88782.3239 0.0000 -88782.3239 -88782.3239 0.0000 -4420.1211 -4392.2712 373612.4489 -4420.1211 -4392.2712 PRESSURE: 824 -4595.96 -44.0754 -41.0028 -44.0754 -4666.49 124.246 -41.0028 124.246 -4112.53 GPRESSURE: 824 -4546.92 -51.5439 -38.3357 -46.7884 -4604.58 142.005 -35.2821 134.4 -4052.96 ENERGY: 824 2992.2528 3990.9536 5729.6192 13.6253 -104920.2682 3417.1100 0.0000 0.0000 0.0000 -88776.7074 0.0000 -88776.7074 -88776.7074 0.0000 -4458.3274 -4401.4851 373612.4489 -4458.3274 -4401.4851 LINE MINIMIZER BRACKET: DX 0.000378963 0.000757927 DU -11.0015 5.61646 DUDX -41046.8 -16825.4 31600.2 PRESSURE: 825 -4564.41 -48.7515 -39.2017 -48.7515 -4646.61 125.544 -39.2017 125.544 -4085.86 GPRESSURE: 825 -4534.24 -55.2118 -36.407 -51.536 -4605.17 142.135 -35.5563 134.471 -4046.55 ENERGY: 825 2973.1369 3986.2527 5729.9072 13.1652 -104899.3684 3412.3912 0.0000 0.0000 0.0000 -88784.5152 0.0000 -88784.5152 -88784.5152 0.0000 -4432.2933 -4395.3174 373612.4489 -4432.2933 -4395.3174 LINE MINIMIZER BRACKET: DX 0.000263092 0.000494835 DU -2.19138 7.80784 DUDX -16825.4 -14.0501 31600.2 LINE MINIMIZER REDUCING GRADIENT FROM 62162.6 TO 62.1626 PRESSURE: 826 -4563.63 -48.0098 -40.2392 -48.0098 -4651.53 125.524 -40.2392 125.524 -4087.93 GPRESSURE: 826 -4536.18 -55.2806 -38.067 -49.4316 -4615.03 137.496 -38.1875 130.957 -4051.72 ENERGY: 826 2967.9560 3983.3443 5729.1942 12.9414 -104910.9463 3414.3804 0.0000 0.0000 0.0000 -88803.1301 0.0000 -88803.1301 -88803.1301 0.0000 -4434.3613 -4400.9770 373612.4489 -4434.3613 -4400.9770 PRESSURE: 827 -4564.88 -47.217 -41.2922 -47.217 -4658.38 125.544 -41.2922 125.544 -4091.93 GPRESSURE: 827 -4538.33 -55.321 -39.7166 -47.3053 -4624.94 132.924 -40.7979 127.505 -4056.96 ENERGY: 827 2967.4811 3982.2019 5728.6126 12.8292 -104922.5395 3416.8771 0.0000 0.0000 0.0000 -88814.5376 0.0000 -88814.5376 -88814.5376 0.0000 -4438.3962 -4406.7461 373612.4489 -4438.3962 -4406.7461 PRESSURE: 828 -4573.49 -45.3525 -43.4303 -45.3525 -4678.2 125.74 -43.4303 125.74 -4105.86 GPRESSURE: 828 -4543.26 -55.1881 -42.9519 -42.8697 -4645.27 124.003 -45.9273 120.833 -4067.77 ENERGY: 828 2980.6609 3985.1988 5727.8442 12.9459 -104945.9047 3423.3787 0.0000 0.0000 0.0000 -88815.8762 0.0000 -88815.8762 -88815.8762 0.0000 -4452.5159 -4418.7675 373612.4489 -4452.5159 -4418.7675 PRESSURE: 829 -4614.81 -40.4472 -47.9756 -40.4472 -4741.39 126.285 -47.9756 126.285 -4156.81 GPRESSURE: 829 -4555.36 -53.9802 -49.3094 -33.2078 -4686.99 106.584 -55.9722 107.995 -4090.07 ENERGY: 829 3063.6760 4012.2039 5727.6755 14.5877 -104992.6690 3442.3310 0.0000 0.0000 0.0000 -88732.1949 0.0000 -88732.1949 -88732.1949 0.0000 -4504.3366 -4444.1405 373612.4489 -4504.3366 -4444.1405 LINE MINIMIZER BRACKET: DX 0.000714386 0.00142877 DU -1.33861 83.6813 DUDX -21862.3 18387 98624.9 PRESSURE: 830 -4568.58 -46.2304 -42.4936 -46.2304 -4668.11 125.622 -42.4936 125.622 -4098.44 GPRESSURE: 830 -4540.92 -55.2688 -41.5343 -44.8973 -4635.88 128.011 -43.6565 123.816 -4062.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 2972.3444 3982.9676 5728.1296 12.8360 -104935.2114 3420.1805 0.0000 0.0000 0.0000 -88818.7533 0.0000 -88818.7533 -88818.7533 0.0000 -4445.0444 -4413.1667 373612.4489 -4445.0444 -4413.1667 LINE MINIMIZER BRACKET: DX 0.000390227 0.000324159 DU -4.21572 2.87711 DUDX -21862.3 135.61 18387 PRESSURE: 831 -4568.08 -46.3405 -42.366 -46.3405 -4667.04 125.601 -42.366 125.601 -4097.69 GPRESSURE: 831 -4540.63 -55.2854 -41.3468 -45.1479 -4634.79 128.488 -43.3655 124.17 -4062.12 ENERGY: 831 2971.6050 3982.7965 5728.1709 12.8292 -104933.9383 3419.8232 0.0000 0.0000 0.0000 -88818.7134 0.0000 -88818.7134 -88818.7134 0.0000 -4444.2685 -4412.5130 373612.4489 -4444.2685 -4412.5130 LINE MINIMIZER BRACKET: DX 3.90227e-05 0.000324159 DU -0.0399861 2.87711 DUDX -2062.89 135.61 18387 PRESSURE: 832 -4568.53 -46.2466 -42.4755 -46.2466 -4668 125.617 -42.4755 125.617 -4098.37 GPRESSURE: 832 -4540.89 -55.2759 -41.5106 -44.9281 -4635.77 128.056 -43.6222 123.849 -4062.64 ENERGY: 832 2972.2679 3982.9495 5728.1337 12.8353 -104935.0849 3420.1445 0.0000 0.0000 0.0000 -88818.7540 0.0000 -88818.7540 -88818.7540 0.0000 -4444.9666 -4413.1018 373612.4489 -4444.9666 -4413.1018 LINE MINIMIZER BRACKET: DX 3.51205e-05 3.90227e-06 DU -0.0406371 0.000651009 DUDX -2062.89 -84.1566 135.61 PRESSURE: 833 -4568.53 -46.2429 -42.4792 -46.2429 -4668.02 125.616 -42.4792 125.616 -4098.38 GPRESSURE: 833 -4540.9 -55.2737 -41.5152 -44.9219 -4635.79 128.047 -43.6287 123.842 -4062.65 ENERGY: 833 2972.2807 3982.9525 5728.1330 12.8354 -104935.1053 3420.1505 0.0000 0.0000 0.0000 -88818.7531 0.0000 -88818.7531 -88818.7531 0.0000 -4444.9788 -4413.1118 373612.4489 -4444.9788 -4413.1118 LINE MINIMIZER BRACKET: DX 3.51205e-05 6.54228e-07 DU -0.0406371 0.000874755 DUDX -2062.89 -84.1566 -47.2997 PRESSURE: 834 -4568.53 -46.2466 -42.4755 -46.2466 -4668 125.617 -42.4755 125.617 -4098.37 GPRESSURE: 834 -4540.89 -55.2759 -41.5106 -44.9281 -4635.77 128.056 -43.6222 123.849 -4062.64 ENERGY: 834 2972.2679 3982.9495 5728.1337 12.8353 -104935.0849 3420.1445 0.0000 0.0000 0.0000 -88818.7540 0.0000 -88818.7540 -88818.7540 0.0000 -4444.9666 -4413.1018 373612.4489 -4444.9666 -4413.1018 LINE MINIMIZER REDUCING GRADIENT FROM 51752.9 TO 51.7529 PRESSURE: 835 -4565.81 -46.4062 -41.772 -46.4062 -4636.43 136.155 -41.772 136.155 -4074.7 GPRESSURE: 835 -4545.78 -57.5389 -40.4014 -44.8165 -4620.63 137.745 -45.1103 130.29 -4056.86 ENERGY: 835 2963.5615 3980.3778 5727.4825 12.7864 -104953.1094 3424.2670 0.0000 0.0000 0.0000 -88844.6342 0.0000 -88844.6342 -88844.6342 0.0000 -4425.6450 -4407.7584 373612.4489 -4425.6450 -4407.7584 PRESSURE: 836 -4569.83 -46.6956 -40.9588 -46.6956 -4611.58 146.501 -40.9588 146.501 -4056.96 GPRESSURE: 836 -4551.47 -59.9952 -39.085 -44.9071 -4606.32 147.281 -46.3715 136.556 -4051.24 ENERGY: 836 2971.3168 3982.7869 5727.2168 13.2793 -104971.0608 3429.8662 0.0000 0.0000 0.0000 -88846.5946 0.0000 -88846.5946 -88846.5946 0.0000 -4412.7914 -4403.0119 373612.4489 -4412.7914 -4403.0119 PRESSURE: 837 -4598.23 -47.0412 -38.4558 -47.0412 -4582.99 166.588 -38.4558 166.588 -4040 GPRESSURE: 837 -4565.4 -64.8631 -35.3011 -45.0977 -4581.11 165.89 -47.6287 148.601 -4041.14 ENERGY: 837 3036.3751 4002.4795 5727.6207 15.8805 -105007.2755 3445.4610 0.0000 0.0000 0.0000 -88779.4586 0.0000 -88779.4586 -88779.4586 0.0000 -4407.0727 -4395.8834 373612.4489 -4407.0727 -4395.8834 LINE MINIMIZER BRACKET: DX 0.000727895 0.00145579 DU -1.9604 67.136 DUDX -19061.1 13566.5 78681.2 PRESSURE: 838 -4567.35 -46.5529 -41.3053 -46.5529 -4621.08 142.23 -41.3053 142.23 -4063.63 GPRESSURE: 838 -4549.02 -58.9378 -39.654 -44.84 -4612.15 143.343 -45.8684 133.987 -4053.55 ENERGY: 838 2966.0779 3981.1774 5727.2843 13.0080 -104963.5657 3427.3514 0.0000 0.0000 0.0000 -88848.6667 0.0000 -88848.6667 -88848.6667 0.0000 -4417.3513 -4404.9035 373612.4489 -4417.3513 -4404.9035 LINE MINIMIZER BRACKET: DX 0.000424231 0.000303664 DU -4.03246 2.07206 DUDX -19061.1 -37.6682 13566.5 LINE MINIMIZER REDUCING GRADIENT FROM 48569.4 TO 48.5694 PRESSURE: 839 -4546.57 -34.6027 -43.46 -34.6027 -4610.94 138.19 -43.46 138.19 -4061.09 GPRESSURE: 839 -4529.12 -50.7313 -41.3767 -36.6212 -4606.12 141.474 -45.3701 129.677 -4050.26 ENERGY: 839 2965.1933 3979.4353 5726.9572 13.0815 -104987.2424 3431.0795 0.0000 0.0000 0.0000 -88871.4956 0.0000 -88871.4956 -88871.4956 0.0000 -4406.1968 -4395.1682 373612.4489 -4406.1968 -4395.1682 PRESSURE: 840 -4532.07 -22.3909 -45.1798 -22.3909 -4606.41 133.896 -45.1798 133.896 -4064.57 GPRESSURE: 840 -4510.45 -42.3727 -42.6106 -28.2104 -4600.67 139.473 -44.3272 125.248 -4047.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 2979.5126 3982.4541 5726.8243 13.3855 -105010.9482 3436.0979 0.0000 0.0000 0.0000 -88872.6738 0.0000 -88872.6738 -88872.6738 0.0000 -4401.0185 -4386.2467 373612.4489 -4401.0185 -4386.2467 PRESSURE: 841 -4522.37 2.58365 -47.1547 2.58365 -4613.91 124.673 -47.1547 124.673 -4089.5 GPRESSURE: 841 -4477.17 -25.4709 -43.5085 -10.9948 -4591.25 135.177 -40.4535 116.14 -4044.17 ENERGY: 841 3053.8028 4002.8022 5727.1407 14.6856 -105058.4291 3449.9788 0.0000 0.0000 0.0000 -88810.0189 0.0000 -88810.0189 -88810.0189 0.0000 -4408.5941 -4370.8642 373612.4489 -4408.5941 -4370.8642 LINE MINIMIZER BRACKET: DX 0.000692268 0.00138454 DU -1.17819 62.6549 DUDX -17322.8 13929.8 76496.7 PRESSURE: 842 -4537.77 -27.8793 -44.4519 -27.8793 -4607.77 135.825 -44.4519 135.825 -4062.29 GPRESSURE: 842 -4518.63 -46.1276 -42.1056 -32.0021 -4603.06 140.366 -44.8439 127.221 -4048.73 ENERGY: 842 2971.2541 3980.5205 5726.8595 13.2216 -105000.4031 3433.7030 0.0000 0.0000 0.0000 -88874.8443 0.0000 -88874.8443 -88874.8443 0.0000 -4402.6088 -4390.1412 373612.4489 -4402.6088 -4390.1412 LINE MINIMIZER BRACKET: DX 0.00038382 0.000308448 DU -3.34875 2.17056 DUDX -17322.8 3.09342 13929.8 LINE MINIMIZER REDUCING GRADIENT FROM 50441.4 TO 50.4414 PRESSURE: 843 -4533.88 -26.5407 -25.0769 -26.5407 -4603.14 139.033 -25.0769 139.033 -4047.83 GPRESSURE: 843 -4517.83 -41.8162 -25.9363 -28.5153 -4599.48 143.742 -25.3187 132.16 -4031.1 ENERGY: 843 2970.4164 3980.8508 5726.0921 13.0979 -105026.4269 3438.8642 0.0000 0.0000 0.0000 -88897.1055 0.0000 -88897.1055 -88897.1055 0.0000 -4394.9501 -4382.8045 373612.4489 -4394.9501 -4382.8045 PRESSURE: 844 -4536.17 -25.3759 -5.53392 -25.3759 -4604.57 142.368 -5.53392 142.368 -4038.98 GPRESSURE: 844 -4517.85 -37.8048 -9.64257 -25.2986 -4596.74 147.345 -5.6151 137.306 -4013.84 ENERGY: 844 2983.4799 3985.7680 5725.4993 13.1355 -105052.4974 3445.3239 0.0000 0.0000 0.0000 -88899.2909 0.0000 -88899.2909 -88899.2909 0.0000 -4393.2389 -4376.1424 373612.4489 -4393.2389 -4376.1424 PRESSURE: 845 -4559.01 -23.2388 33.8704 -23.2388 -4625.25 149.255 33.8704 149.255 -4038.68 GPRESSURE: 845 -4520.12 -30.3327 23.1299 -19.3616 -4593.44 155.086 34.1572 148.038 -3980.92 ENERGY: 845 3051.2742 4009.3992 5724.8718 13.7043 -105104.7610 3462.1261 0.0000 0.0000 0.0000 -88843.3854 0.0000 -88843.3854 -88843.3854 0.0000 -4407.6492 -4364.8295 373612.4489 -4407.6492 -4364.8295 LINE MINIMIZER BRACKET: DX 0.000640525 0.00128105 DU -2.18536 55.9055 DUDX -19113.9 12216.6 74932.2 PRESSURE: 846 -4534.49 -25.8015 -13.2121 -25.8015 -4603.32 141.037 -13.2121 141.037 -4041.73 GPRESSURE: 846 -4517.7 -39.3288 -16.0457 -26.5141 -4597.74 145.899 -13.357 135.256 -4020.5 ENERGY: 846 2976.7201 3983.2994 5725.7097 13.1015 -105042.2847 3442.6448 0.0000 0.0000 0.0000 -88900.8092 0.0000 -88900.8092 -88900.8092 0.0000 -4393.1812 -4378.6485 373612.4489 -4393.1812 -4378.6485 LINE MINIMIZER BRACKET: DX 0.000390179 0.000250346 DU -3.70371 1.51835 DUDX -19113.9 -29.771 12216.6 LINE MINIMIZER REDUCING GRADIENT FROM 45998.9 TO 45.9989 PRESSURE: 847 -4514.12 -29.4252 -22.4152 -29.4252 -4590.15 145.011 -22.4152 145.011 -4024.04 GPRESSURE: 847 -4509.09 -37.4564 -26.2944 -25.9976 -4597.12 146.257 -22.1106 136.879 -4017.95 ENERGY: 847 2969.9956 3981.6894 5724.8878 12.9501 -105059.6851 3448.1048 0.0000 0.0000 0.0000 -88922.0574 0.0000 -88922.0574 -88922.0574 0.0000 -4376.1027 -4374.7177 373612.4489 -4376.1027 -4374.7177 PRESSURE: 848 -4499.42 -32.5992 -31.3323 -32.5992 -4582.15 148.814 -31.3323 148.814 -4011.76 GPRESSURE: 848 -4501.23 -35.3121 -36.3679 -25.2235 -4596.82 146.575 -30.6832 138.48 -4015.68 ENERGY: 848 2974.5060 3983.5427 5724.2772 13.1103 -105077.2921 3454.7002 0.0000 0.0000 0.0000 -88927.1557 0.0000 -88927.1557 -88927.1557 0.0000 -4364.4458 -4371.2443 373612.4489 -4364.4458 -4371.2443 PRESSURE: 849 -4486.86 -37.7876 -48.3457 -37.7876 -4581.5 155.824 -48.3457 155.824 -4003.14 GPRESSURE: 849 -4487.63 -30.437 -56.0229 -23.0811 -4597.03 147.045 -47.3508 141.556 -4011.69 ENERGY: 849 3017.2615 3997.6719 5723.7202 14.3738 -105112.8940 3471.2839 0.0000 0.0000 0.0000 -88888.5828 0.0000 -88888.5828 -88888.5828 0.0000 -4357.1669 -4365.4492 373612.4489 -4357.1669 -4365.4492 LINE MINIMIZER BRACKET: DX 0.00063981 0.00127962 DU -5.09833 38.5729 DUDX -20632.2 4763.36 55665.1 PRESSURE: 850 -4501.73 -32.0192 -29.7063 -32.0192 -4583.29 148.109 -29.7063 148.109 -4013.66 GPRESSURE: 850 -4502.63 -35.7118 -34.5191 -25.3691 -4596.89 146.512 -29.1114 138.175 -4016.09 TIMING: 850 CPU: 143.297, 0.166604/step Wall: 143.297, 0.166604/step, 0.145779 hours remaining, 2589.187500 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 2972.8078 3982.9323 5724.3750 13.0566 -105073.9935 3453.3803 0.0000 0.0000 0.0000 -88927.4416 0.0000 -88927.4416 -88927.4416 0.0000 -4366.2250 -4371.8693 373612.4489 -4366.2250 -4371.8693 LINE MINIMIZER BRACKET: DX 0.000520124 0.000119686 DU -5.38423 0.2859 DUDX -20632.2 10.5764 4763.36 LINE MINIMIZER REDUCING GRADIENT FROM 38146.4 TO 38.1464 PRESSURE: 851 -4498.3 -26.0335 -24.3779 -26.0335 -4573.08 143.624 -24.3779 143.624 -4000.52 GPRESSURE: 851 -4510.55 -28.2092 -29.1484 -18.4377 -4594.9 140.631 -24.4176 134.053 -4012.72 ENERGY: 851 2966.2177 3979.4333 5723.7532 13.0395 -105086.1396 3457.9663 0.0000 0.0000 0.0000 -88945.7295 0.0000 -88945.7295 -88945.7295 0.0000 -4357.3016 -4372.7237 373612.4489 -4357.3016 -4372.7237 PRESSURE: 852 -4499.78 -19.7189 -18.7897 -19.7189 -4567.35 138.989 -18.7897 138.989 -3991.35 GPRESSURE: 852 -4519.34 -20.4728 -23.5852 -11.2328 -4593.31 134.694 -19.5475 129.869 -4009.28 ENERGY: 852 2969.3682 3978.9076 5723.2809 13.1449 -105098.4129 3463.4187 0.0000 0.0000 0.0000 -88950.2926 0.0000 -88950.2926 -88950.2926 0.0000 -4352.8285 -4373.9783 373612.4489 -4352.8285 -4373.9783 PRESSURE: 853 -4517.04 -6.50159 -6.44877 -6.50159 -4568.78 129.354 -6.44877 129.354 -3985.54 GPRESSURE: 853 -4539.17 -4.65185 -11.475 3.60471 -4590.81 122.727 -8.90056 121.416 -4002.76 ENERGY: 853 3004.8726 3986.8032 5722.7864 13.7244 -105123.2301 3476.9203 0.0000 0.0000 0.0000 -88918.1231 0.0000 -88918.1231 -88918.1231 0.0000 -4357.1204 -4377.5769 373612.4489 -4357.1204 -4377.5769 LINE MINIMIZER BRACKET: DX 0.000659247 0.00131849 DU -4.56309 32.1695 DUDX -17317.5 3511.09 45181.7 PRESSURE: 854 -4499.23 -20.7886 -19.7244 -20.7886 -4568.01 139.787 -19.7244 139.787 -3992.59 GPRESSURE: 854 -4517.84 -21.777 -24.5114 -12.4478 -4593.56 135.705 -20.3581 130.585 -4009.83 ENERGY: 854 2968.1567 3978.7877 5723.3499 13.1186 -105096.3453 3462.4406 0.0000 0.0000 0.0000 -88950.4919 0.0000 -88950.4919 -88950.4919 0.0000 -4353.2765 -4373.7454 373612.4489 -4353.2765 -4373.7454 LINE MINIMIZER BRACKET: DX 0.000548314 0.000110933 DU -4.76232 0.199225 DUDX -17317.5 5.98962 3511.09 LINE MINIMIZER REDUCING GRADIENT FROM 38344.7 TO 38.3447 PRESSURE: 855 -4494.31 -22.1895 -30.4137 -22.1895 -4574.69 132.897 -30.4137 132.897 -3996.86 GPRESSURE: 855 -4506.54 -24.3166 -34.2446 -14.5513 -4586.59 134.846 -31.5082 129.73 -4006.83 ENERGY: 855 2967.7131 3975.6071 5722.8924 12.9900 -105112.9927 3466.6984 0.0000 0.0000 0.0000 -88967.0916 0.0000 -88967.0916 -88967.0916 0.0000 -4355.2889 -4366.6538 373612.4489 -4355.2889 -4366.6538 PRESSURE: 856 -4494.17 -23.4764 -40.7186 -23.4764 -4585.26 126.147 -40.7186 126.147 -4005.07 GPRESSURE: 856 -4496.32 -26.8124 -43.5767 -16.6034 -4580.06 134.197 -42.2578 129.121 -4004.14 ENERGY: 856 2977.3475 3975.4192 5722.5666 13.0383 -105129.7377 3471.7842 0.0000 0.0000 0.0000 -88969.5819 0.0000 -88969.5819 -88969.5819 0.0000 -4361.4967 -4360.1717 373612.4489 -4361.4967 -4360.1717 PRESSURE: 857 -4507.92 -25.4956 -60.4741 -25.4956 -4618.66 112.791 -60.4741 112.791 -4033.45 GPRESSURE: 857 -4478.9 -31.441 -61.3954 -20.3369 -4568.86 133.235 -62.8265 128.353 -3999.92 ENERGY: 857 3026.8978 3983.9637 5722.3108 13.6626 -105163.6759 3484.4211 0.0000 0.0000 0.0000 -88932.4198 0.0000 -88932.4198 -88932.4198 0.0000 -4386.6756 -4349.2238 373612.4489 -4386.6756 -4349.2238 LINE MINIMIZER BRACKET: DX 0.000616328 0.00123266 DU -2.49029 37.162 DUDX -15530.2 7266.03 52831.1 PRESSURE: 858 -4493.62 -23.0851 -37.4635 -23.0851 -4581.38 128.307 -37.4635 128.307 -4001.96 GPRESSURE: 858 -4499.41 -26.0242 -40.6386 -15.9599 -4582.06 134.387 -38.863 129.296 -4004.93 ENERGY: 858 2973.1523 3975.1542 5722.6570 13.0036 -105124.2924 3470.0601 0.0000 0.0000 0.0000 -88970.2654 0.0000 -88970.2654 -88970.2654 0.0000 -4358.9882 -4362.1320 373612.4489 -4358.9882 -4362.1320 LINE MINIMIZER BRACKET: DX 0.00041829 0.000198038 DU -3.17379 0.683502 DUDX -15530.2 -57.0176 7266.03 PRESSURE: 859 -4493.66 -23.1207 -37.7929 -23.1207 -4581.76 128.084 -37.7929 128.084 -4002.25 GPRESSURE: 859 -4499.1 -26.0988 -40.9356 -16.0197 -4581.86 134.361 -39.2055 129.272 -4004.85 ENERGY: 859 2973.5249 3975.1668 5722.6473 13.0062 -105124.8404 3470.2287 0.0000 0.0000 0.0000 -88970.2665 0.0000 -88970.2665 -88970.2665 0.0000 -4359.2237 -4361.9373 373612.4489 -4359.2237 -4361.9373 LDB: ============= START OF LOAD BALANCING ============== 172.291 LDB: ============== END OF LOAD BALANCING =============== 172.291 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 172.291 LINE MINIMIZER BRACKET: DX 1.98038e-05 0.000178234 DU -0.00111014 0.684612 DUDX -57.0176 675.266 7266.03 PRESSURE: 860 -4493.63 -23.1006 -37.6442 -23.1006 -4581.59 128.192 -37.6442 128.192 -4002.13 GPRESSURE: 860 -4499.24 -26.0607 -40.8017 -15.9885 -4581.95 134.377 -39.0507 129.288 -4004.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 2973.3516 3975.1606 5722.6518 13.0050 -105124.5884 3470.1507 0.0000 0.0000 0.0000 -88970.2688 0.0000 -88970.2688 -88970.2688 0.0000 -4359.1155 -4362.0279 373612.4489 -4359.1155 -4362.0279 LINE MINIMIZER BRACKET: DX 1.06609e-05 9.14291e-06 DU -0.00343168 0.00232154 DUDX -57.0176 337.242 675.266 PRESSURE: 861 -4493.63 -23.0954 -37.5993 -23.0954 -4581.54 128.222 -37.5993 128.222 -4002.09 GPRESSURE: 861 -4499.28 -26.0501 -40.7614 -15.9797 -4581.98 134.38 -39.0039 129.291 -4004.91 ENERGY: 861 2973.3003 3975.1589 5722.6531 13.0046 -105124.5149 3470.1275 0.0000 0.0000 0.0000 -88970.2705 0.0000 -88970.2705 -88970.2705 0.0000 -4359.0850 -4362.0567 373612.4489 -4359.0850 -4362.0567 LINE MINIMIZER BRACKET: DX 7.93361e-06 2.72729e-06 DU -0.00514415 0.00171247 DUDX -57.0176 236.388 337.242 PRESSURE: 862 -4493.63 -23.093 -37.5815 -23.093 -4581.51 128.236 -37.5815 128.236 -4002.07 GPRESSURE: 862 -4499.3 -26.0455 -40.7453 -15.9761 -4581.99 134.384 -38.9854 129.295 -4004.91 ENERGY: 862 2973.2804 3975.1582 5722.6536 13.0045 -105124.4824 3470.1185 0.0000 0.0000 0.0000 -88970.2671 0.0000 -88970.2671 -88970.2671 0.0000 -4359.0692 -4362.0640 373612.4489 -4359.0692 -4362.0640 LINE MINIMIZER BRACKET: DX 1.05981e-06 2.72729e-06 DU -0.00337258 0.00171247 DUDX 197.206 236.388 337.242 PRESSURE: 863 -4493.63 -23.0954 -37.5993 -23.0954 -4581.54 128.222 -37.5993 128.222 -4002.09 GPRESSURE: 863 -4499.28 -26.0501 -40.7614 -15.9797 -4581.98 134.38 -39.0039 129.291 -4004.91 ENERGY: 863 2973.3003 3975.1589 5722.6531 13.0046 -105124.5149 3470.1275 0.0000 0.0000 0.0000 -88970.2705 0.0000 -88970.2705 -88970.2705 0.0000 -4359.0850 -4362.0567 373612.4489 -4359.0850 -4362.0567 LINE MINIMIZER REDUCING GRADIENT FROM 39539.4 TO 39.5394 PRESSURE: 864 -4530.61 -21.6124 -35.126 -21.6124 -4615.48 127.191 -35.126 127.191 -4019.87 GPRESSURE: 864 -4519.55 -25.1149 -37.7489 -13.9547 -4594.64 137.594 -35.8243 130.498 -4010.87 ENERGY: 864 2974.5766 3973.8185 5722.1900 12.9797 -105146.3410 3475.8738 0.0000 0.0000 0.0000 -88986.9025 0.0000 -88986.9025 -88986.9025 0.0000 -4388.6545 -4375.0196 373612.4489 -4388.6545 -4375.0196 PRESSURE: 865 -4572.16 -20.134 -32.4225 -20.134 -4653.33 126.126 -32.4225 126.126 -4041.34 GPRESSURE: 865 -4540.57 -24.264 -34.5837 -12.0222 -4607.67 140.824 -32.4798 131.726 -4016.97 ENERGY: 865 2985.0322 3974.9424 5721.8466 13.1369 -105168.3103 3482.4021 0.0000 0.0000 0.0000 -88990.9502 0.0000 -88990.9502 -88990.9502 0.0000 -4422.2759 -4388.3998 373612.4489 -4422.2759 -4388.3998 PRESSURE: 866 -4669.19 -17.2719 -26.4512 -17.2719 -4740.67 124.233 -26.4512 124.233 -4095.91 GPRESSURE: 866 -4585.1 -22.8952 -27.9378 -8.49876 -4634.79 147.707 -25.4658 134.565 -4030.04 ENERGY: 866 3033.5027 3984.6126 5721.5155 13.9966 -105212.9298 3497.8141 0.0000 0.0000 0.0000 -88961.4882 0.0000 -88961.4882 -88961.4882 0.0000 -4501.9271 -4416.6426 373612.4489 -4501.9271 -4416.6426 LINE MINIMIZER BRACKET: DX 0.000580865 0.00116173 DU -4.04767 29.4619 DUDX -17924.5 3708.84 47054.4 PRESSURE: 867 -4564.59 -20.378 -32.8995 -20.378 -4646.52 126.305 -32.8995 126.305 -4037.33 GPRESSURE: 867 -4536.84 -24.3931 -35.1353 -12.3384 -4605.42 140.254 -33.063 131.504 -4015.88 ENERGY: 867 2982.5574 3974.5701 5721.8977 13.0965 -105164.4852 3481.2121 0.0000 0.0000 0.0000 -88991.1516 0.0000 -88991.1516 -88991.1516 0.0000 -4416.1467 -4386.0470 373612.4489 -4416.1467 -4386.0470 LINE MINIMIZER BRACKET: DX 0.00047998 0.000100885 DU -4.24906 0.201398 DUDX -17924.5 -50.1978 3708.84 PRESSURE: 868 -4565.34 -20.3618 -32.8473 -20.3618 -4647.19 126.286 -32.8473 126.286 -4037.72 GPRESSURE: 868 -4537.21 -24.3885 -35.0761 -12.3155 -4605.64 140.309 -32.9996 131.525 -4015.99 ENERGY: 868 2982.7924 3974.6040 5721.8924 13.1003 -105164.8641 3481.3300 0.0000 0.0000 0.0000 -88991.1450 0.0000 -88991.1450 -88991.1450 0.0000 -4416.7505 -4386.2777 373612.4489 -4416.7505 -4386.2777 LINE MINIMIZER BRACKET: DX 0.00047998 1.00885e-05 DU -4.24906 0.00654365 DUDX -17924.5 -50.1978 325.703 PRESSURE: 869 -4564.67 -20.376 -32.894 -20.376 -4646.58 126.305 -32.894 126.305 -4037.37 GPRESSURE: 869 -4536.88 -24.3922 -35.1291 -12.3359 -4605.44 140.261 -33.0563 131.508 -4015.89 ENERGY: 869 2982.5808 3974.5734 5721.8971 13.0969 -105164.5223 3481.2238 0.0000 0.0000 0.0000 -88991.1503 0.0000 -88991.1503 -88991.1503 0.0000 -4416.2062 -4386.0693 373612.4489 -4416.2062 -4386.0693 LINE MINIMIZER BRACKET: DX 0.00047998 1.00885e-06 DU -4.24906 0.00126017 DUDX -17924.5 -50.1978 -12.6215 PRESSURE: 870 -4564.59 -20.378 -32.8995 -20.378 -4646.52 126.305 -32.8995 126.305 -4037.33 GPRESSURE: 870 -4536.84 -24.3931 -35.1353 -12.3384 -4605.42 140.254 -33.063 131.504 -4015.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 2982.5574 3974.5701 5721.8977 13.0965 -105164.4852 3481.2121 0.0000 0.0000 0.0000 -88991.1516 0.0000 -88991.1516 -88991.1516 0.0000 -4416.1467 -4386.0470 373612.4489 -4416.1467 -4386.0470 LINE MINIMIZER REDUCING GRADIENT FROM 35891.2 TO 35.8912 PRESSURE: 871 -4558.35 -20.4413 -35.819 -20.4413 -4636.25 126.954 -35.819 126.954 -4039.4 GPRESSURE: 871 -4527.51 -22.7725 -36.8389 -10.8062 -4593.44 138.459 -33.109 129.166 -4019.19 ENERGY: 871 2978.9169 3972.5329 5721.1960 12.9904 -105178.1012 3485.3866 0.0000 0.0000 0.0000 -89007.0784 0.0000 -89007.0784 -89007.0784 0.0000 -4411.3302 -4380.0472 373612.4489 -4411.3302 -4380.0472 PRESSURE: 872 -4555.58 -20.2229 -38.4 -20.2229 -4629.46 127.677 -38.4 127.677 -4044.75 GPRESSURE: 872 -4518.57 -21.0087 -38.2025 -9.14289 -4581.8 136.731 -32.8422 126.893 -4022.74 ENERGY: 872 2982.8242 3972.5877 5720.5905 12.9725 -105191.8292 3490.2581 0.0000 0.0000 0.0000 -89012.5962 0.0000 -89012.5962 -89012.5962 0.0000 -4409.9303 -4374.3693 373612.4489 -4409.9303 -4374.3693 PRESSURE: 873 -4560.8 -19.1593 -42.6037 -19.1593 -4626.15 129.466 -42.6037 129.466 -4065.85 GPRESSURE: 873 -4502.22 -17.2743 -39.9868 -5.62563 -4559.38 133.605 -31.3878 122.67 -4031.07 ENERGY: 873 3013.3320 3978.9513 5719.6681 13.1907 -105219.8338 3502.0916 0.0000 0.0000 0.0000 -88992.6001 0.0000 -88992.6001 -88992.6001 0.0000 -4417.6004 -4364.2216 373612.4489 -4417.6004 -4364.2216 LINE MINIMIZER BRACKET: DX 0.000587891 0.00117578 DU -5.51784 19.9961 DUDX -18253.5 -612.768 34693.5 PRESSURE: 874 -4555.49 -20.1431 -38.8779 -20.1431 -4628.52 127.853 -38.8779 127.853 -4046.29 GPRESSURE: 874 -4516.88 -20.6386 -38.4371 -8.79139 -4579.51 136.414 -32.7505 126.47 -4023.55 ENERGY: 874 2984.5124 3972.8492 5720.4809 12.9793 -105194.6248 3491.3160 0.0000 0.0000 0.0000 -89012.4869 0.0000 -89012.4869 -89012.4869 0.0000 -4410.0981 -4373.3112 373612.4489 -4410.0981 -4373.3112 LINE MINIMIZER BRACKET: DX 0.000587891 0.000117578 DU -5.51784 0.109268 DUDX -18253.5 -612.768 2916.05 PRESSURE: 875 -4555.54 -20.2013 -38.4935 -20.2013 -4629.27 127.712 -38.4935 127.712 -4045.03 GPRESSURE: 875 -4518.23 -20.9279 -38.2475 -9.06715 -4581.35 136.668 -32.8222 126.809 -4022.89 ENERGY: 875 2983.1355 3972.6330 5720.5684 12.9736 -105192.3798 3490.4660 0.0000 0.0000 0.0000 -89012.6032 0.0000 -89012.6032 -89012.6032 0.0000 -4409.9482 -4374.1534 373612.4489 -4409.9482 -4374.1534 LINE MINIMIZER BRACKET: DX 2.33605e-05 9.42177e-05 DU -0.00699479 0.116263 DUDX -612.768 88.368 2916.05 PRESSURE: 876 -4555.55 -20.2007 -38.483 -20.2007 -4629.29 127.708 -38.483 127.708 -4045 GPRESSURE: 876 -4518.27 -20.9339 -38.2426 -9.07276 -4581.4 136.675 -32.8245 126.819 -4022.87 ENERGY: 876 2983.0995 3972.6277 5720.5709 12.9735 -105192.3198 3490.4423 0.0000 0.0000 0.0000 -89012.6060 0.0000 -89012.6060 -89012.6060 0.0000 -4409.9487 -4374.1808 373612.4489 -4409.9487 -4374.1808 LINE MINIMIZER BRACKET: DX 2.06989e-05 2.6616e-06 DU -0.00974745 0.00275266 DUDX -612.768 8.45409 88.368 LINE MINIMIZER REDUCING GRADIENT FROM 38904.6 TO 38.9046 PRESSURE: 877 -4555.53 -18.3213 -39.2856 -18.3213 -4632.56 133.948 -39.2856 133.948 -4035.39 GPRESSURE: 877 -4529.71 -21.2956 -36.7222 -8.79477 -4598.65 141.464 -30.1839 133.021 -4020.22 ENERGY: 877 2976.9665 3972.2882 5720.0088 12.7327 -105206.5470 3496.1723 0.0000 0.0000 0.0000 -89028.3785 0.0000 -89028.3785 -89028.3785 0.0000 -4407.8292 -4382.8591 373612.4489 -4407.8292 -4382.8591 PRESSURE: 878 -4559.26 -16.2698 -39.8973 -16.2698 -4639.51 140.221 -39.8973 140.221 -4029.11 GPRESSURE: 878 -4541.75 -21.5097 -35.0141 -8.36802 -4616.25 146.33 -27.3488 139.297 -4017.68 ENERGY: 878 2978.4508 3974.0825 5719.5624 12.6001 -105220.9270 3502.6046 0.0000 0.0000 0.0000 -89033.6266 0.0000 -89033.6266 -89033.6266 0.0000 -4409.2922 -4391.8893 373612.4489 -4409.2922 -4391.8893 PRESSURE: 879 -4577.66 -11.6234 -40.403 -11.6234 -4664.59 152.421 -40.403 152.421 -4026.78 GPRESSURE: 879 -4567.36 -21.4371 -30.8627 -6.99298 -4652.59 155.805 -20.9511 151.592 -4013.18 ENERGY: 879 3004.3089 3984.0657 5719.0164 12.6556 -105250.1989 3517.5852 0.0000 0.0000 0.0000 -89012.5671 0.0000 -89012.5671 -89012.5671 0.0000 -4423.0106 -4411.0406 373612.4489 -4423.0106 -4411.0406 LDB: ============= START OF LOAD BALANCING ============== 175.36 LDB: Largest compute 34 load 0.099712 is 3.7% of average load 2.659520 LDB: Average compute 0.010863 is 0.4% of average load 2.659520 LDB: TIME 175.365 LOAD: AVG 2.65952 MAX 2.74619 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 None MEM: 2589.33 MB LDB: TIME 175.369 LOAD: AVG 2.65952 MAX 2.74619 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2589.33 MB LDB: TIME 175.372 LOAD: AVG 2.65952 MAX 2.69563 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2589.33 MB LDB: ============== END OF LOAD BALANCING =============== 175.373 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 175.374 LINE MINIMIZER BRACKET: DX 0.0005399 0.0010798 DU -5.24806 21.0594 DUDX -19445 25.5803 39022.2 PRESSURE: 880 -4558.74 -16.4723 -39.852 -16.4723 -4638.65 139.587 -39.852 139.587 -4029.58 GPRESSURE: 880 -4540.54 -21.4836 -35.2022 -8.40729 -4614.47 145.837 -27.6488 138.66 -4017.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 2977.9594 3973.8071 5719.6019 12.6085 -105219.4888 3501.9297 0.0000 0.0000 0.0000 -89033.5823 0.0000 -89033.5823 -89033.5823 0.0000 -4408.9916 -4390.9765 373612.4489 -4408.9916 -4390.9765 LINE MINIMIZER BRACKET: DX 5.399e-05 0.0010798 DU -0.0442793 21.0594 DUDX -1922.31 25.5803 39022.2 PRESSURE: 881 -4559.19 -16.2846 -39.8837 -16.2846 -4639.41 140.17 -39.8837 140.17 -4029.15 GPRESSURE: 881 -4541.61 -21.5017 -35.0237 -8.36641 -4616.06 146.293 -27.3695 139.246 -4017.69 ENERGY: 881 2978.3982 3974.0540 5719.5663 12.6009 -105220.7725 3502.5368 0.0000 0.0000 0.0000 -89033.6163 0.0000 -89033.6163 -89033.6163 0.0000 -4409.2495 -4391.7871 373612.4489 -4409.2495 -4391.7871 LINE MINIMIZER BRACKET: DX 5.399e-06 0.0010798 DU -0.0102854 21.0594 DUDX -169.179 25.5803 39022.2 PRESSURE: 882 -4559.25 -16.2715 -39.896 -16.2715 -4639.5 140.215 -39.896 140.215 -4029.11 GPRESSURE: 882 -4541.73 -21.5091 -35.0149 -8.36798 -4616.23 146.325 -27.3508 139.291 -4017.68 ENERGY: 882 2978.4455 3974.0796 5719.5628 12.6002 -105220.9112 3502.5978 0.0000 0.0000 0.0000 -89033.6253 0.0000 -89033.6253 -89033.6253 0.0000 -4409.2875 -4391.8787 373612.4489 -4409.2875 -4391.8787 LINE MINIMIZER BRACKET: DX 5.399e-07 0.0010798 DU -0.00129556 21.0594 DUDX 6.10178 25.5803 39022.2 PRESSURE: 883 -4559.26 -16.2698 -39.8973 -16.2698 -4639.51 140.221 -39.8973 140.221 -4029.11 GPRESSURE: 883 -4541.75 -21.5097 -35.0141 -8.36801 -4616.25 146.33 -27.3488 139.297 -4017.68 ENERGY: 883 2978.4508 3974.0825 5719.5624 12.6001 -105220.9270 3502.6046 0.0000 0.0000 0.0000 -89033.6266 0.0000 -89033.6266 -89033.6266 0.0000 -4409.2922 -4391.8893 373612.4489 -4409.2922 -4391.8893 LINE MINIMIZER REDUCING GRADIENT FROM 33847.9 TO 33.8479 PRESSURE: 884 -4542.57 -14.7387 -36.9673 -14.7387 -4620.13 136.291 -36.9673 136.291 -4028.24 GPRESSURE: 884 -4531.96 -21.6474 -32.6219 -7.09632 -4604.16 143.613 -26.5812 138.275 -4017.25 ENERGY: 884 2974.8181 3974.2127 5719.0414 12.4987 -105236.9828 3507.6119 0.0000 0.0000 0.0000 -89048.8000 0.0000 -89048.8000 -89048.8000 0.0000 -4396.9766 -4384.4581 373612.4489 -4396.9766 -4384.4581 PRESSURE: 885 -4528.8 -12.9177 -33.871 -12.9177 -4603.59 132.363 -33.871 132.363 -4029.91 GPRESSURE: 885 -4522.29 -21.6401 -30.178 -5.6883 -4592.18 140.905 -25.7511 137.283 -4016.68 ENERGY: 885 2976.6383 3976.0045 5718.6138 12.4884 -105253.0622 3513.2081 0.0000 0.0000 0.0000 -89056.1091 0.0000 -89056.1091 -89056.1091 0.0000 -4387.4340 -4377.0492 373612.4489 -4387.4340 -4377.0492 PRESSURE: 886 -4510.48 -8.69843 -27.0079 -8.69843 -4579.04 124.66 -27.0079 124.66 -4041.61 GPRESSURE: 886 -4503.72 -21.523 -24.9689 -2.75616 -4568.48 135.691 -23.722 135.525 -4015.82 ENERGY: 886 2996.6624 3984.5627 5718.0419 12.7412 -105285.6610 3526.1723 0.0000 0.0000 0.0000 -89047.4806 0.0000 -89047.4806 -89047.4806 0.0000 -4377.0445 -4362.6720 373612.4489 -4377.0445 -4362.6720 LINE MINIMIZER BRACKET: DX 0.000560015 0.00112003 DU -7.3091 8.62855 DUDX -20029 -6203.63 21479.5 PRESSURE: 887 -4523.7 -12.0309 -32.4029 -12.0309 -4597.15 130.646 -32.4029 130.646 -4031.6 GPRESSURE: 887 -4518.1 -21.6127 -29.034 -5.03205 -4586.88 139.737 -25.3277 136.885 -4016.5 ENERGY: 887 2979.2103 3977.3389 5718.4534 12.5132 -105260.3183 3515.8946 0.0000 0.0000 0.0000 -89056.9078 0.0000 -89056.9078 -89056.9078 0.0000 -4384.1503 -4373.8302 373612.4489 -4384.1503 -4373.8302 LINE MINIMIZER BRACKET: DX 0.000249802 0.000870227 DU -0.798708 9.42726 DUDX -6203.63 -34.1226 21479.5 PRESSURE: 888 -4522.06 -11.7119 -31.8823 -11.7119 -4595.05 130.044 -31.8823 130.044 -4032.31 GPRESSURE: 888 -4516.66 -21.6019 -28.6324 -4.80133 -4585.05 139.326 -25.1727 136.742 -4016.43 ENERGY: 888 2980.3615 3977.8813 5718.4020 12.5261 -105262.8500 3516.8581 0.0000 0.0000 0.0000 -89056.8210 0.0000 -89056.8210 -89056.8210 0.0000 -4383.1387 -4372.7134 373612.4489 -4383.1387 -4372.7134 LINE MINIMIZER BRACKET: DX 0.000249802 8.70227e-05 DU -0.798708 0.0868651 DUDX -6203.63 -34.1226 2115.86 PRESSURE: 889 -4523.54 -12.0077 -32.3506 -12.0077 -4596.93 130.584 -32.3506 130.584 -4031.66 GPRESSURE: 889 -4517.96 -21.6195 -28.9938 -5.01684 -4586.7 139.693 -25.3111 136.869 -4016.49 ENERGY: 889 2979.3195 3977.3914 5718.4482 12.5144 -105260.5693 3515.9903 0.0000 0.0000 0.0000 -89056.9055 0.0000 -89056.9055 -89056.9055 0.0000 -4384.0438 -4373.7162 373612.4489 -4384.0438 -4373.7162 LINE MINIMIZER BRACKET: DX 0.000249802 8.70227e-06 DU -0.798708 0.00232836 DUDX -6203.63 -34.1226 180.814 PRESSURE: 890 -4523.68 -12.0277 -32.3977 -12.0277 -4597.13 130.64 -32.3977 130.64 -4031.61 GPRESSURE: 890 -4518.09 -21.6125 -29.0299 -5.0297 -4586.86 139.733 -25.3261 136.884 -4016.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 2979.2212 3977.3442 5718.4529 12.5133 -105260.3437 3515.9042 0.0000 0.0000 0.0000 -89056.9080 0.0000 -89056.9080 -89056.9080 0.0000 -4384.1399 -4373.8191 373612.4489 -4384.1399 -4373.8191 LINE MINIMIZER BRACKET: DX 8.70227e-07 7.83204e-06 DU -0.000148664 0.00247702 DUDX -34.1226 -12.6256 180.814 LINE MINIMIZER REDUCING GRADIENT FROM 36484.5 TO 36.4845 PRESSURE: 891 -4532.01 -6.94815 -26.1745 -6.94815 -4606.8 131.25 -26.1745 131.25 -4023.73 GPRESSURE: 891 -4526.62 -14.5286 -24.8387 0.499847 -4600.4 137.962 -22.4653 135.699 -4011.51 ENERGY: 891 2977.7808 3979.5379 5717.8811 12.5740 -105280.3086 3521.2777 0.0000 0.0000 0.0000 -89071.2571 0.0000 -89071.2571 -89071.2571 0.0000 -4387.5127 -4379.5090 373612.4489 -4387.5127 -4379.5090 PRESSURE: 892 -4543.49 -1.60344 -19.8816 -1.60344 -4619.57 131.937 -19.8816 131.937 -4018.86 GPRESSURE: 892 -4535.63 -7.3026 -20.5815 6.1601 -4614.27 136.281 -19.5451 134.592 -4006.85 ENERGY: 892 2983.1122 3983.4170 5717.3740 12.6975 -105300.4037 3527.2209 0.0000 0.0000 0.0000 -89076.5821 0.0000 -89076.5821 -89076.5821 0.0000 -4393.9759 -4385.5818 373612.4489 -4393.9759 -4385.5818 PRESSURE: 893 -4576.21 9.35829 -6.93838 9.35829 -4655.13 133.436 -6.93838 133.436 -4017.81 GPRESSURE: 893 -4555.34 7.05353 -11.7476 17.3828 -4643.79 133.054 -13.3814 132.485 -3998.21 ENERGY: 893 3014.0877 3996.2527 5716.5559 13.1351 -105341.2094 3540.8351 0.0000 0.0000 0.0000 -89060.3429 0.0000 -89060.3429 -89060.3429 0.0000 -4416.3863 -4399.1134 373612.4489 -4416.3863 -4399.1134 LINE MINIMIZER BRACKET: DX 0.000517186 0.00103437 DU -5.32501 16.2392 DUDX -19090.4 -1681.27 33201.1 PRESSURE: 894 -4546.25 -0.521905 -18.6038 -0.521905 -4622.54 132.069 -18.6038 132.069 -4018.23 GPRESSURE: 894 -4537.56 -5.85766 -19.7117 7.29017 -4617.13 135.939 -18.9442 134.364 -4005.93 ENERGY: 894 2984.9909 3984.3956 5717.2803 12.7298 -105304.4685 3528.4782 0.0000 0.0000 0.0000 -89076.5936 0.0000 -89076.5936 -89076.5936 0.0000 -4395.6701 -4386.8741 373612.4489 -4395.6701 -4386.8741 LINE MINIMIZER BRACKET: DX 0.000103437 0.000930936 DU -0.0114486 16.2507 DUDX -1681.27 1802.92 33201.1 PRESSURE: 895 -4544.92 -1.02776 -19.201 -1.02776 -4621.11 131.996 -19.201 131.996 -4018.5 GPRESSURE: 895 -4536.64 -6.5348 -20.1166 6.7635 -4615.77 136.089 -19.2216 134.459 -4006.35 ENERGY: 895 2984.0721 3983.9262 5717.3241 12.7143 -105302.5416 3527.8831 0.0000 0.0000 0.0000 -89076.6219 0.0000 -89076.6219 -89076.6219 0.0000 -4394.8449 -4386.2508 373612.4489 -4394.8449 -4386.2508 LINE MINIMIZER BRACKET: DX 5.471e-05 4.87273e-05 DU -0.0397405 0.0282919 DUDX -1681.27 161.503 1802.92 PRESSURE: 896 -4544.79 -1.07925 -19.2684 -1.07925 -4620.96 131.981 -19.2684 131.981 -4018.53 GPRESSURE: 896 -4536.55 -6.60599 -20.1627 6.70975 -4615.62 136.1 -19.2538 134.464 -4006.4 ENERGY: 896 2983.9727 3983.8744 5717.3291 12.7126 -105302.3328 3527.8165 0.0000 0.0000 0.0000 -89076.6274 0.0000 -89076.6274 -89076.6274 0.0000 -4394.7616 -4386.1886 373612.4489 -4394.7616 -4386.1886 LINE MINIMIZER BRACKET: DX 4.9239e-05 5.471e-06 DU -0.0452929 0.00555239 DUDX -1681.27 -22.7441 161.503 LINE MINIMIZER REDUCING GRADIENT FROM 41621.5 TO 41.6215 PRESSURE: 897 -4516.24 -3.67909 -24.1439 -3.67909 -4588.36 136.903 -24.1439 136.903 -4001.62 GPRESSURE: 897 -4514.65 -6.60673 -26.8667 3.94315 -4592.21 137.922 -26.0277 135.823 -3998.46 ENERGY: 897 2980.2865 3983.2219 5716.7245 12.7605 -105317.2976 3532.6728 0.0000 0.0000 0.0000 -89091.6313 0.0000 -89091.6313 -89091.6313 0.0000 -4368.7410 -4368.4434 373612.4489 -4368.7410 -4368.4434 PRESSURE: 898 -4491.23 -6.07979 -28.7745 -6.07979 -4559.33 141.77 -28.7745 141.77 -3987.99 GPRESSURE: 898 -4493.25 -6.51221 -33.3464 1.25846 -4569.3 139.746 -32.5588 137.182 -3990.81 ENERGY: 898 2983.4480 3984.5064 5716.2013 12.9059 -105332.4825 3538.1409 0.0000 0.0000 0.0000 -89097.2799 0.0000 -89097.2799 -89097.2799 0.0000 -4346.1827 -4351.1159 373612.4489 -4346.1827 -4351.1159 PRESSURE: 899 -4451.86 -10.3762 -37.138 -10.3762 -4511.94 151.351 -37.138 151.351 -3970.45 GPRESSURE: 899 -4451.92 -6.13319 -45.4631 -3.93133 -4524.84 143.41 -44.7445 139.905 -3976.26 ENERGY: 899 3010.3219 3992.8827 5715.3985 13.4913 -105363.4995 3550.9315 0.0000 0.0000 0.0000 -89080.4735 0.0000 -89080.4735 -89080.4735 0.0000 -4311.4176 -4317.6714 373612.4489 -4311.4176 -4317.6714 LINE MINIMIZER BRACKET: DX 0.000473467 0.000946935 DU -5.64859 16.8064 DUDX -21810 -1993.49 37683.9 PRESSURE: 900 -4486.64 -6.56787 -29.6842 -6.56787 -4553.95 142.761 -29.6842 142.761 -3985.58 GPRESSURE: 900 -4489.01 -6.51184 -34.6294 0.700337 -4564.76 140.136 -33.8493 137.478 -3989.24 TIMING: 900 CPU: 151.154, 0.157137/step Wall: 151.154, 0.157137/step, 0.135312 hours remaining, 2588.917969 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 2984.9021 3984.9957 5716.1065 12.9467 -105335.5160 3539.3083 0.0000 0.0000 0.0000 -89097.2567 0.0000 -89097.2567 -89097.2567 0.0000 -4342.0551 -4347.6688 373612.4489 -4342.0551 -4347.6688 LINE MINIMIZER BRACKET: DX 0.000473467 9.46935e-05 DU -5.64859 0.0232086 DUDX -21810 -1993.49 1971.19 PRESSURE: 901 -4489.15 -6.28771 -29.174 -6.28771 -4556.91 142.208 -29.174 142.208 -3986.89 GPRESSURE: 901 -4491.34 -6.50197 -33.9135 1.01952 -4567.27 139.917 -33.1265 137.312 -3990.1 ENERGY: 901 2984.0616 3984.7147 5716.1587 12.9236 -105333.8238 3538.6577 0.0000 0.0000 0.0000 -89097.3076 0.0000 -89097.3076 -89097.3076 0.0000 -4344.3193 -4349.5706 373612.4489 -4344.3193 -4349.5706 LINE MINIMIZER BRACKET: DX 4.2163e-05 5.25305e-05 DU -0.0276817 0.0508903 DUDX -1993.49 -228.284 1971.19 PRESSURE: 902 -4488.89 -6.31288 -29.2211 -6.31288 -4556.61 142.263 -29.2211 142.263 -3986.77 GPRESSURE: 902 -4491.09 -6.49959 -33.9812 0.990175 -4567.02 139.937 -33.195 137.328 -3990.02 ENERGY: 902 2984.1418 3984.7417 5716.1534 12.9259 -105333.9920 3538.7224 0.0000 0.0000 0.0000 -89097.3068 0.0000 -89097.3068 -89097.3068 0.0000 -4344.0900 -4349.3789 373612.4489 -4344.0900 -4349.3789 LINE MINIMIZER BRACKET: DX 4.2163e-05 5.25305e-06 DU -0.0276817 0.00083214 DUDX -1993.49 -228.284 -8.41908 PRESSURE: 903 -4489.15 -6.28771 -29.174 -6.28771 -4556.91 142.208 -29.174 142.208 -3986.89 GPRESSURE: 903 -4491.34 -6.50197 -33.9135 1.01952 -4567.27 139.917 -33.1265 137.312 -3990.1 ENERGY: 903 2984.0616 3984.7147 5716.1587 12.9236 -105333.8238 3538.6577 0.0000 0.0000 0.0000 -89097.3076 0.0000 -89097.3076 -89097.3076 0.0000 -4344.3193 -4349.5706 373612.4489 -4344.3193 -4349.5706 LINE MINIMIZER REDUCING GRADIENT FROM 36139.6 TO 36.1396 PRESSURE: 904 -4486.88 -3.64264 -27.2478 -3.64264 -4555.48 139.613 -27.2478 139.613 -3985.88 GPRESSURE: 904 -4499.29 -4.84416 -32.6798 2.54081 -4573.98 137.094 -32.1099 133.783 -3994.38 ENERGY: 904 2979.4340 3982.8991 5715.8743 12.8931 -105346.9897 3544.0715 0.0000 0.0000 0.0000 -89111.8178 0.0000 -89111.8178 -89111.8178 0.0000 -4342.7472 -4355.8841 373612.4489 -4342.7472 -4355.8841 PRESSURE: 905 -4487.63 -0.826522 -25.1756 -0.826522 -4557.13 136.939 -25.1756 136.939 -3987.63 GPRESSURE: 905 -4507.66 -3.15504 -31.3981 4.08532 -4581.13 134.212 -31.0069 130.209 -3998.81 ENERGY: 905 2979.7358 3982.6367 5715.6794 12.9845 -105360.4113 3549.9665 0.0000 0.0000 0.0000 -89119.4086 0.0000 -89119.4086 -89119.4086 0.0000 -4344.1318 -4362.5337 373612.4489 -4344.1318 -4362.5337 PRESSURE: 906 -4497.59 5.45001 -20.7499 5.45001 -4569 131.701 -20.7499 131.701 -3999.32 GPRESSURE: 906 -4524.98 0.420161 -28.8216 7.37814 -4596.1 128.605 -28.7486 123.219 -4008.02 ENERGY: 906 2995.1133 3986.7736 5715.5550 13.5370 -105387.5879 3563.2224 0.0000 0.0000 0.0000 -89113.3867 0.0000 -89113.3867 -89113.3867 0.0000 -4355.3024 -4376.3681 373612.4489 -4355.3024 -4376.3681 LINE MINIMIZER BRACKET: DX 0.000497682 0.000995365 DU -7.59078 6.02186 DUDX -22074.1 -8009.08 20140.2 PRESSURE: 907 -4489.21 0.912792 -23.9554 0.912792 -4559.31 135.455 -23.9554 135.455 -3989.79 GPRESSURE: 907 -4512.4 -2.12808 -30.6683 5.03333 -4585.26 132.619 -30.3735 128.217 -4001.32 ENERGY: 907 2982.1100 3983.1818 5715.6081 13.0914 -105368.0351 3553.5419 0.0000 0.0000 0.0000 -89120.5019 0.0000 -89120.5019 -89120.5019 0.0000 -4346.0998 -4366.3292 373612.4489 -4346.0998 -4366.3292 LINE MINIMIZER BRACKET: DX 0.000283518 0.000711846 DU -1.09336 7.11522 DUDX -8009.08 5.26447 20140.2 LINE MINIMIZER REDUCING GRADIENT FROM 35515.1 TO 35.5151 PRESSURE: 908 -4487.03 0.477219 -22.7302 0.477219 -4552.76 137.307 -22.7302 137.307 -3985.36 GPRESSURE: 908 -4501.96 -3.59033 -30.1479 3.88156 -4570.15 136.2 -28.5312 132.044 -3987.86 ENERGY: 908 2979.8222 3981.7766 5715.2728 12.9220 -105382.2676 3558.0234 0.0000 0.0000 0.0000 -89134.4506 0.0000 -89134.4506 -89134.4506 0.0000 -4341.7188 -4353.3227 373612.4489 -4341.7188 -4353.3227 PRESSURE: 909 -4487.6 0.150357 -21.4598 0.150357 -4549.11 139.245 -21.4598 139.245 -3983.67 GPRESSURE: 909 -4491.83 -5.03968 -29.6048 2.72297 -4555.41 139.842 -26.666 135.916 -3974.67 ENERGY: 909 2981.9602 3981.8957 5715.0162 12.8247 -105396.7519 3562.9482 0.0000 0.0000 0.0000 -89142.1069 0.0000 -89142.1069 -89142.1069 0.0000 -4340.1241 -4340.6389 373612.4489 -4340.1241 -4340.6389 PRESSURE: 910 -4496.76 0.0582001 -18.944 0.0582001 -4550.17 143.335 -18.944 143.335 -3988.54 GPRESSURE: 910 -4472.4 -7.68789 -28.6015 0.638356 -4526.74 147.239 -23.0065 143.782 -3949.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 2999.5286 3986.7085 5714.7374 12.8490 -105426.3693 3574.1547 0.0000 0.0000 0.0000 -89138.3911 0.0000 -89138.3911 -89138.3911 0.0000 -4345.1583 -4316.1223 373612.4489 -4345.1583 -4316.1223 LINE MINIMIZER BRACKET: DX 0.000482654 0.000965308 DU -7.65628 3.71574 DUDX -22322.9 -9113.91 17378.7 PRESSURE: 911 -4489.61 -0.0242123 -20.6284 -0.0242123 -4548.29 140.69 -20.6284 140.69 -3984.22 GPRESSURE: 911 -4484.9 -6.06356 -29.2953 1.89961 -4545.29 142.462 -25.4226 138.711 -3965.68 ENERGY: 911 2986.1146 3982.8923 5714.8827 12.7998 -105407.1239 3566.6796 0.0000 0.0000 0.0000 -89143.7549 0.0000 -89143.7549 -89143.7549 0.0000 -4340.7070 -4331.9567 373612.4489 -4340.7070 -4331.9567 LINE MINIMIZER BRACKET: DX 0.000339335 0.000625973 DU -1.64809 5.36383 DUDX -9113.91 186.017 17378.7 PRESSURE: 912 -4489.37 -0.0228461 -20.7248 -0.0228461 -4548.28 140.541 -20.7248 140.541 -3984.12 GPRESSURE: 912 -4485.6 -5.97458 -29.3385 1.96648 -4546.27 142.194 -25.5612 138.428 -3966.6 ENERGY: 912 2985.6006 3982.7587 5714.8943 12.8007 -105406.0840 3566.2964 0.0000 0.0000 0.0000 -89143.7334 0.0000 -89143.7334 -89143.7334 0.0000 -4340.5899 -4332.8209 373612.4489 -4340.5899 -4332.8209 LINE MINIMIZER BRACKET: DX 3.39335e-05 0.000625973 DU -0.0215689 5.36383 DUDX -744.434 186.017 17378.7 PRESSURE: 913 -4489.58 -0.02369 -20.6381 -0.02369 -4548.3 140.669 -20.6381 140.669 -3984.21 GPRESSURE: 913 -4484.98 -6.05342 -29.299 1.90767 -4545.41 142.427 -25.4373 138.674 -3965.79 ENERGY: 913 2986.0553 3982.8768 5714.8840 12.7999 -105407.0095 3566.6361 0.0000 0.0000 0.0000 -89143.7575 0.0000 -89143.7575 -89143.7575 0.0000 -4340.6965 -4332.0580 373612.4489 -4340.6965 -4332.0580 LINE MINIMIZER BRACKET: DX 3.00923e-05 3.84123e-06 DU -0.0241217 0.0025528 DUDX -744.434 80.6977 186.017 PRESSURE: 914 -4489.56 -0.0240744 -20.6446 -0.0240744 -4548.3 140.649 -20.6446 140.649 -3984.2 GPRESSURE: 914 -4485.04 -6.04608 -29.301 1.91302 -4545.5 142.397 -25.4478 138.643 -3965.87 ENERGY: 914 2986.0090 3982.8647 5714.8850 12.8000 -105406.9191 3566.6020 0.0000 0.0000 0.0000 -89143.7583 0.0000 -89143.7583 -89143.7583 0.0000 -4340.6876 -4332.1367 373612.4489 -4340.6876 -4332.1367 LINE MINIMIZER BRACKET: DX 2.7083e-05 3.00923e-06 DU -0.0249229 0.000801211 DUDX -744.434 -1.82402 80.6977 LINE MINIMIZER REDUCING GRADIENT FROM 40204.6 TO 40.2046 PRESSURE: 915 -4517.92 -3.01381 -20.7976 -3.01381 -4577.42 139.496 -20.7976 139.496 -4003.44 GPRESSURE: 915 -4502.66 -7.10014 -27.9424 1.00633 -4562.72 144.467 -22.4853 140.37 -3980.16 ENERGY: 915 2986.0391 3983.0513 5714.3554 12.6243 -105427.7360 3573.8489 0.0000 0.0000 0.0000 -89157.8171 0.0000 -89157.8171 -89157.8171 0.0000 -4366.2599 -4348.5126 373612.4489 -4366.2599 -4348.5126 PRESSURE: 916 -4549.08 -5.88926 -20.9883 -5.88926 -4609.79 138.323 -20.9883 138.323 -4025.63 GPRESSURE: 916 -4520.48 -8.1227 -26.6109 0.116276 -4580.41 146.461 -19.5513 142.031 -3994.72 ENERGY: 916 2991.6809 3984.8270 5713.9228 12.5778 -105448.6820 3581.5663 0.0000 0.0000 0.0000 -89164.1072 0.0000 -89164.1072 -89164.1072 0.0000 -4394.8323 -4365.2045 373612.4489 -4394.8323 -4365.2045 PRESSURE: 917 -4619.99 -11.2214 -21.474 -11.2214 -4684.36 136.416 -21.474 136.416 -4079.21 GPRESSURE: 917 -4556.89 -10.0327 -24.0129 -1.54746 -4617.36 150.731 -13.7429 145.617 -4024.92 ENERGY: 917 3019.8340 3993.1457 5713.3477 12.8713 -105491.2024 3598.4610 0.0000 0.0000 0.0000 -89153.5426 0.0000 -89153.5426 -89153.5426 0.0000 -4461.1864 -4399.7225 373612.4489 -4461.1864 -4399.7225 LINE MINIMIZER BRACKET: DX 0.000442663 0.000885326 DU -6.2901 10.5645 DUDX -22848.5 -5457.47 29469.5 PRESSURE: 918 -4559.47 -6.77146 -21.0371 -6.77146 -4620.7 138.043 -21.0371 138.043 -4033.24 GPRESSURE: 918 -4526.14 -8.44401 -26.1804 -0.164234 -4586.16 147.166 -18.6138 142.624 -3999.38 ENERGY: 918 2994.6095 3985.7119 5713.8070 12.5898 -105455.3359 3584.0871 0.0000 0.0000 0.0000 -89164.5307 0.0000 -89164.5307 -89164.5307 0.0000 -4404.4717 -4370.5604 373612.4489 -4404.4717 -4370.5604 LINE MINIMIZER BRACKET: DX 0.000138917 0.000746409 DU -0.423515 10.988 DUDX -5457.47 9.17452 29469.5 LINE MINIMIZER REDUCING GRADIENT FROM 40501.9 TO 40.5019 PRESSURE: 919 -4553.49 -4.24647 -25.3767 -4.24647 -4615.82 139.181 -25.3767 139.181 -4034.14 GPRESSURE: 919 -4523.38 -5.08304 -26.637 2.41922 -4582.87 147.242 -18.7026 141.734 -4003.81 ENERGY: 919 2992.6958 3982.4931 5713.3583 12.5096 -105470.4631 3590.7939 0.0000 0.0000 0.0000 -89178.6124 0.0000 -89178.6124 -89178.6124 0.0000 -4401.1499 -4370.0200 373612.4489 -4401.1499 -4370.0200 PRESSURE: 920 -4550.54 -1.63582 -29.6956 -1.63582 -4614.07 140.415 -29.6956 140.415 -4038.03 GPRESSURE: 920 -4521.02 -1.66366 -27.0925 5.0293 -4580.05 147.407 -18.8004 140.948 -4008.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 2995.8135 3980.6792 5713.0070 12.5803 -105485.8505 3597.9840 0.0000 0.0000 0.0000 -89185.7865 0.0000 -89185.7865 -89185.7865 0.0000 -4400.8813 -4369.8608 373612.4489 -4400.8813 -4369.8608 PRESSURE: 921 -4553.77 3.44243 -38.0298 3.44243 -4619.18 142.921 -38.0298 142.921 -4054.32 GPRESSURE: 921 -4517.4 4.94935 -27.8016 9.94647 -4575.1 147.769 -18.771 139.42 -4018.21 ENERGY: 921 3017.1804 3981.2558 5712.5999 13.1679 -105517.0459 3613.8680 0.0000 0.0000 0.0000 -89178.9740 0.0000 -89178.9740 -89178.9740 0.0000 -4409.0864 -4370.2368 373612.4489 -4409.0864 -4370.2368 LINE MINIMIZER BRACKET: DX 0.000433658 0.000867317 DU -7.17418 6.81258 DUDX -24469.2 -8400.64 23883 PRESSURE: 922 -4550.17 -0.339453 -31.85 -0.339453 -4614.08 141.052 -31.85 141.052 -4041.11 GPRESSURE: 922 -4519.9 0.0362738 -27.2679 6.3021 -4578.48 147.493 -18.7851 140.54 -4010.93 ENERGY: 922 2999.3993 3980.2915 5712.8639 12.6754 -105493.7599 3601.8934 0.0000 0.0000 0.0000 -89186.6363 0.0000 -89186.6363 -89186.6363 0.0000 -4401.7859 -4369.7679 373612.4489 -4401.7859 -4369.7679 LINE MINIMIZER BRACKET: DX 0.00022411 0.000643206 DU -0.849743 7.66233 DUDX -8400.64 -78.5753 23883 PRESSURE: 923 -4550.24 0.0396212 -32.4726 0.0396212 -4614.28 141.2 -32.4726 141.2 -4042.19 GPRESSURE: 923 -4519.62 0.531344 -27.3266 6.67236 -4578.09 147.482 -18.786 140.386 -4011.69 ENERGY: 923 3000.6772 3980.2494 5712.8277 12.7101 -105496.0827 3603.0402 0.0000 0.0000 0.0000 -89186.5781 0.0000 -89186.5781 -89186.5781 0.0000 -4402.2367 -4369.8002 373612.4489 -4402.2367 -4369.8002 LINE MINIMIZER BRACKET: DX 0.00022411 6.43206e-05 DU -0.849743 0.058221 DUDX -8400.64 -78.5753 2312.02 PRESSURE: 924 -4550.18 -0.303837 -31.9045 -0.303837 -4614.11 141.067 -31.9045 141.067 -4041.23 GPRESSURE: 924 -4519.87 0.083432 -27.2657 6.33641 -4578.45 147.491 -18.7779 140.525 -4011.02 ENERGY: 924 2999.5221 3980.2859 5712.8602 12.6788 -105494.0021 3602.0076 0.0000 0.0000 0.0000 -89186.6475 0.0000 -89186.6475 -89186.6475 0.0000 -4401.8385 -4369.7812 373612.4489 -4401.8385 -4369.7812 LINE MINIMIZER BRACKET: DX 6.43206e-06 5.78886e-05 DU -0.0112444 0.0694653 DUDX -78.5753 160.366 2312.02 PRESSURE: 925 -4550.17 -0.304361 -31.9016 -0.304361 -4614.11 141.06 -31.9016 141.06 -4041.21 GPRESSURE: 925 -4519.87 0.0817905 -27.2685 6.33627 -4578.45 147.486 -18.7814 140.521 -4011.01 ENERGY: 925 2999.5098 3980.2865 5712.8606 12.6784 -105493.9756 3601.9962 0.0000 0.0000 0.0000 -89186.6442 0.0000 -89186.6442 -89186.6442 0.0000 -4401.8309 -4369.7776 373612.4489 -4401.8309 -4369.7776 LINE MINIMIZER BRACKET: DX 6.43206e-07 5.78886e-05 DU -0.00329042 0.0694653 DUDX 136.45 160.366 2312.02 PRESSURE: 926 -4550.18 -0.303837 -31.9045 -0.303837 -4614.11 141.067 -31.9045 141.067 -4041.23 GPRESSURE: 926 -4519.87 0.083432 -27.2657 6.33641 -4578.45 147.491 -18.7779 140.525 -4011.02 ENERGY: 926 2999.5221 3980.2859 5712.8602 12.6788 -105494.0021 3602.0076 0.0000 0.0000 0.0000 -89186.6475 0.0000 -89186.6475 -89186.6475 0.0000 -4401.8385 -4369.7812 373612.4489 -4401.8385 -4369.7812 LINE MINIMIZER REDUCING GRADIENT FROM 37810.9 TO 37.8109 PRESSURE: 927 -4542.8 1.48446 -32.9805 1.48446 -4610.14 140.178 -32.9805 140.178 -4030.05 GPRESSURE: 927 -4520.32 0.162828 -29.2049 4.14875 -4581.73 143.961 -21.8991 137.552 -4002.53 ENERGY: 927 2993.7489 3979.6069 5712.5611 12.7686 -105506.7279 3607.6150 0.0000 0.0000 0.0000 -89200.4274 0.0000 -89200.4274 -89200.4274 0.0000 -4394.3312 -4368.1949 373612.4489 -4394.3312 -4368.1949 PRESSURE: 928 -4538.14 3.35103 -34.0302 3.35103 -4609.12 139.384 -34.0302 139.384 -4021.38 GPRESSURE: 928 -4521.03 0.233444 -31.1135 1.93592 -4585.42 140.467 -24.9921 134.613 -3994.16 ENERGY: 928 2991.8315 3980.1403 5712.3342 12.9501 -105519.7390 3613.6776 0.0000 0.0000 0.0000 -89208.8053 0.0000 -89208.8053 -89208.8053 0.0000 -4389.5445 -4366.8722 373612.4489 -4389.5445 -4366.8722 PRESSURE: 929 -4536.4 7.38079 -36.1137 7.38079 -4615.03 137.958 -36.1137 137.958 -4011.44 GPRESSURE: 929 -4522.73 0.420905 -34.9065 -2.4962 -4593.16 133.512 -31.1325 128.688 -3977.66 ENERGY: 929 2999.5815 3984.8497 5712.0975 13.5878 -105546.1746 3627.2292 0.0000 0.0000 0.0000 -89208.8289 0.0000 -89208.8289 -89208.8289 0.0000 -4387.6228 -4364.5168 373612.4489 -4387.6228 -4364.5168 PRESSURE: 930 -4564.3 16.4433 -39.7519 16.4433 -4659.26 136.145 -39.7519 136.145 -4021.33 GPRESSURE: 930 -4527.99 0.851993 -41.8407 -11.5545 -4610.66 120.04 -42.709 117.08 -3945.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 3061.6868 4008.8747 5712.4931 15.9651 -105601.6683 3660.5621 0.0000 0.0000 0.0000 -89142.0864 0.0000 -89142.0864 -89142.0864 0.0000 -4414.9654 -4361.4591 373612.4489 -4414.9654 -4361.4591 LINE MINIMIZER BRACKET: DX 0.000875714 0.00175143 DU -0.0236113 66.7426 DUDX -12722.9 12559.9 64025.6 PRESSURE: 931 -4535.98 5.36294 -35.13 5.36294 -4610.73 138.716 -35.13 138.716 -4015.14 GPRESSURE: 931 -4521.82 0.359495 -33.0751 -0.2362 -4589.23 137.052 -28.1293 131.722 -3985.83 ENERGY: 931 2993.7819 3981.8926 5712.1794 13.2238 -105532.8900 3620.2247 0.0000 0.0000 0.0000 -89211.5876 0.0000 -89211.5876 -89211.5876 0.0000 -4387.2839 -4365.6266 373612.4489 -4387.2839 -4365.6266 LINE MINIMIZER BRACKET: DX 0.000438795 0.000436919 DU -2.78229 2.75868 DUDX -12722.9 -84.0363 12559.9 PRESSURE: 932 -4535.91 5.56303 -35.2283 5.56303 -4611.07 138.624 -35.2283 138.624 -4014.71 GPRESSURE: 932 -4521.92 0.36594 -33.2585 -0.460695 -4589.64 136.686 -28.4301 131.406 -3985.06 ENERGY: 932 2994.1885 3982.1338 5712.1680 13.2560 -105534.2393 3620.9031 0.0000 0.0000 0.0000 -89211.5899 0.0000 -89211.5899 -89211.5899 0.0000 -4387.2321 -4365.5398 373612.4489 -4387.2321 -4365.5398 LINE MINIMIZER BRACKET: DX 4.36919e-05 0.000393227 DU -0.00224207 2.76093 DUDX -84.0363 1177.78 12559.9 PRESSURE: 933 -4535.95 5.46722 -35.1867 5.46722 -4610.92 138.679 -35.1867 138.679 -4014.91 GPRESSURE: 933 -4521.88 0.363218 -33.1757 -0.353969 -4589.46 136.873 -28.2925 131.57 -3985.43 ENERGY: 933 2993.9889 3982.0167 5712.1733 13.2405 -105533.6026 3620.5775 0.0000 0.0000 0.0000 -89211.6057 0.0000 -89211.6057 -89211.6057 0.0000 -4387.2640 -4365.5912 373612.4489 -4387.2640 -4365.5912 LINE MINIMIZER BRACKET: DX 2.2758e-05 2.09339e-05 DU -0.0180509 0.0158089 DUDX -84.0363 573.18 1177.78 PRESSURE: 934 -4535.96 5.44618 -35.1737 5.44618 -4610.89 138.68 -35.1737 138.68 -4014.96 GPRESSURE: 934 -4521.87 0.363863 -33.1534 -0.327805 -4589.42 136.903 -28.257 131.595 -3985.51 ENERGY: 934 2993.9446 3981.9904 5712.1746 13.2369 -105533.4527 3620.5034 0.0000 0.0000 0.0000 -89211.6028 0.0000 -89211.6028 -89211.6028 0.0000 -4387.2673 -4365.5981 373612.4489 -4387.2673 -4365.5981 LINE MINIMIZER BRACKET: DX 4.77347e-06 2.09339e-05 DU -0.00289401 0.0158089 DUDX 435.375 573.18 1177.78 PRESSURE: 935 -4535.95 5.46722 -35.1867 5.46722 -4610.92 138.679 -35.1867 138.679 -4014.91 GPRESSURE: 935 -4521.88 0.363216 -33.1757 -0.353965 -4589.46 136.873 -28.2925 131.57 -3985.43 ENERGY: 935 2993.9889 3982.0167 5712.1733 13.2405 -105533.6026 3620.5775 0.0000 0.0000 0.0000 -89211.6057 0.0000 -89211.6057 -89211.6057 0.0000 -4387.2640 -4365.5912 373612.4489 -4387.2640 -4365.5912 LINE MINIMIZER REDUCING GRADIENT FROM 41924 TO 41.924 PRESSURE: 936 -4502.16 7.14837 -33.6667 7.14837 -4573.91 139.298 -33.6667 139.298 -3998.84 GPRESSURE: 936 -4485.64 1.81468 -37.3024 -2.34773 -4551.12 141.946 -31.9491 137.094 -3979.48 ENERGY: 936 2992.9943 3982.2496 5711.5984 13.1712 -105565.2358 3633.0878 0.0000 0.0000 0.0000 -89232.1345 0.0000 -89232.1345 -89232.1345 0.0000 -4358.3026 -4338.7474 373612.4489 -4358.3026 -4338.7474 PRESSURE: 937 -4480.19 9.28835 -31.9023 9.28835 -4549.44 140.434 -31.9023 140.434 -3993.87 GPRESSURE: 937 -4450.48 3.18646 -41.0655 -4.49659 -4514.04 147.352 -35.2341 142.982 -3974.25 ENERGY: 937 3011.4830 3987.8505 5711.3458 13.3898 -105597.9313 3647.7232 0.0000 0.0000 0.0000 -89226.1390 0.0000 -89226.1390 -89226.1390 0.0000 -4341.1680 -4312.9250 373612.4489 -4341.1680 -4312.9250 LINE MINIMIZER BRACKET: DX 0.000808937 0.000808937 DU -20.5288 5.99543 DUDX -41924 -9028.31 24206.2 PRESSURE: 938 -4495.03 7.67001 -33.2535 7.67001 -4566.06 139.588 -33.2535 139.588 -3996.48 GPRESSURE: 938 -4475.97 2.18106 -38.4217 -2.94395 -4540.93 143.428 -32.9374 138.706 -3978.08 ENERGY: 938 2996.1234 3983.2554 5711.4969 13.2024 -105574.2027 3636.8876 0.0000 0.0000 0.0000 -89233.2370 0.0000 -89233.2370 -89233.2370 0.0000 -4352.5235 -4331.6616 373612.4489 -4352.5235 -4331.6616 LINE MINIMIZER BRACKET: DX 0.000222123 0.000586813 DU -1.10255 7.09798 DUDX -9028.31 58.2421 24206.2 PRESSURE: 939 -4495.74 7.62267 -33.3006 7.62267 -4566.84 139.566 -33.3006 139.566 -3996.69 GPRESSURE: 939 -4476.98 2.15148 -38.3167 -2.87815 -4541.98 143.288 -32.8448 138.553 -3978.23 ENERGY: 939 2995.7443 3983.1367 5711.5059 13.1983 -105573.3324 3636.5003 0.0000 0.0000 0.0000 -89233.2469 0.0000 -89233.2469 -89233.2469 0.0000 -4353.0923 -4332.3980 373612.4489 -4353.0923 -4332.3980 LINE MINIMIZER BRACKET: DX 0.000199911 2.22123e-05 DU -1.11246 0.00991068 DUDX -9028.31 -851.737 58.2421 PRESSURE: 940 -4495.5 7.64422 -33.2894 7.64422 -4566.59 139.566 -33.2894 139.566 -3996.61 GPRESSURE: 940 -4476.64 2.16719 -38.3564 -2.89407 -4541.64 143.327 -32.8794 138.597 -3978.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 2995.8670 3983.1752 5711.5029 13.1997 -105573.6116 3636.6272 0.0000 0.0000 0.0000 -89233.2396 0.0000 -89233.2396 -89233.2396 0.0000 -4352.8982 -4332.1496 373612.4489 -4352.8982 -4332.1496 LINE MINIMIZER BRACKET: DX 0.000199911 7.28825e-06 DU -1.11246 0.00731176 DUDX -9028.31 -851.737 -553.301 PRESSURE: 941 -4495.74 7.62267 -33.3006 7.62267 -4566.84 139.566 -33.3006 139.566 -3996.69 GPRESSURE: 941 -4476.98 2.15149 -38.3167 -2.87816 -4541.98 143.288 -32.8448 138.553 -3978.23 ENERGY: 941 2995.7443 3983.1367 5711.5059 13.1983 -105573.3324 3636.5003 0.0000 0.0000 0.0000 -89233.2469 0.0000 -89233.2469 -89233.2469 0.0000 -4353.0923 -4332.3980 373612.4489 -4353.0923 -4332.3980 LINE MINIMIZER REDUCING GRADIENT FROM 39501.4 TO 39.5014 PRESSURE: 942 -4494.9 2.71051 -38.9844 2.71051 -4572.09 137.154 -38.9844 137.154 -3985.64 GPRESSURE: 942 -4477.44 -0.455699 -41.5072 -5.01056 -4549.34 140.619 -34.5091 135.962 -3973.84 ENERGY: 942 2995.5161 3982.8459 5711.2543 12.9057 -105592.1582 3643.1034 0.0000 0.0000 0.0000 -89246.5327 0.0000 -89246.5327 -89246.5327 0.0000 -4350.8766 -4333.5420 373612.4489 -4350.8766 -4333.5420 PRESSURE: 943 -4496.71 -2.25978 -44.6788 -2.25978 -4580.19 134.774 -44.6788 134.774 -3977.1 GPRESSURE: 943 -4478.17 -3.16294 -44.6682 -7.25209 -4557.09 137.942 -36.1328 133.368 -3969.59 ENERGY: 943 2999.8400 3983.9198 5711.0807 12.7208 -105611.1769 3650.1951 0.0000 0.0000 0.0000 -89253.4204 0.0000 -89253.4204 -89253.4204 0.0000 -4351.3351 -4334.9506 373612.4489 -4351.3351 -4334.9506 PRESSURE: 944 -4508.26 -12.1542 -56.1923 -12.1542 -4604.87 130.359 -56.1923 130.359 -3968.01 GPRESSURE: 944 -4480.35 -8.68564 -50.995 -11.8337 -4573.71 132.829 -39.3722 128.438 -3961.89 ENERGY: 944 3022.1646 3990.1675 5710.9672 12.6770 -105649.9597 3665.9282 0.0000 0.0000 0.0000 -89248.0552 0.0000 -89248.0552 -89248.0552 0.0000 -4360.3810 -4338.6474 373612.4489 -4360.3810 -4338.6474 LINE MINIMIZER BRACKET: DX 0.000416795 0.00083359 DU -6.88769 5.3652 DUDX -24154.6 -8752.81 22273.6 PRESSURE: 945 -4498.98 -5.13911 -48.0115 -5.13911 -4586.21 133.488 -48.0115 133.488 -3973.36 GPRESSURE: 945 -4478.73 -4.76429 -46.5231 -8.5802 -4561.79 136.47 -37.1034 131.947 -3967.22 ENERGY: 945 3004.4008 3985.1590 5711.0161 12.6634 -105622.2638 3654.5115 0.0000 0.0000 0.0000 -89254.5129 0.0000 -89254.5129 -89254.5129 0.0000 -4352.8485 -4335.9142 373612.4489 -4352.8485 -4335.9142 LINE MINIMIZER BRACKET: DX 0.000240181 0.000593409 DU -1.09256 6.45776 DUDX -8752.81 154.11 22273.6 PRESSURE: 946 -4498.73 -4.86715 -47.6841 -4.86715 -4585.56 133.618 -47.6841 133.618 -3973.7 GPRESSURE: 946 -4478.69 -4.61945 -46.343 -8.46281 -4561.31 136.619 -37.0129 132.091 -3967.45 ENERGY: 946 3003.8766 3985.0147 5711.0214 12.6675 -105621.1559 3654.0722 0.0000 0.0000 0.0000 -89254.5036 0.0000 -89254.5036 -89254.5036 0.0000 -4352.6614 -4335.8174 373612.4489 -4352.6614 -4335.8174 LINE MINIMIZER BRACKET: DX 2.40181e-05 0.000593409 DU -0.00934688 6.45776 DUDX -737.52 154.11 22273.6 PRESSURE: 947 -4498.93 -5.11074 -47.9628 -5.11074 -4586.1 133.51 -47.9628 133.51 -3973.41 GPRESSURE: 947 -4478.71 -4.75384 -46.4949 -8.5738 -4561.71 136.494 -37.0877 131.971 -3967.26 ENERGY: 947 3004.3255 3985.1383 5711.0168 12.6640 -105622.1001 3654.4491 0.0000 0.0000 0.0000 -89254.5064 0.0000 -89254.5064 -89254.5064 0.0000 -4352.8146 -4335.8941 373612.4489 -4352.8146 -4335.8941 LINE MINIMIZER BRACKET: DX 3.40662e-06 0.000593409 DU -0.00657956 6.45776 DUDX 27.597 154.11 22273.6 PRESSURE: 948 -4498.98 -5.13911 -48.0115 -5.13911 -4586.21 133.488 -48.0115 133.488 -3973.36 GPRESSURE: 948 -4478.73 -4.76429 -46.523 -8.5802 -4561.79 136.47 -37.1034 131.947 -3967.22 ENERGY: 948 3004.4008 3985.1590 5711.0161 12.6634 -105622.2638 3654.5115 0.0000 0.0000 0.0000 -89254.5129 0.0000 -89254.5129 -89254.5129 0.0000 -4352.8485 -4335.9142 373612.4489 -4352.8485 -4335.9142 LINE MINIMIZER REDUCING GRADIENT FROM 38639.3 TO 38.6393 PRESSURE: 949 -4477.41 -8.41429 -44.352 -8.41429 -4564.34 139.889 -44.352 139.889 -3960.1 GPRESSURE: 949 -4467.42 -7.01043 -41.5781 -9.14056 -4549.03 140.142 -31.1701 136.596 -3955.71 ENERGY: 949 2999.6357 3985.5745 5710.6697 12.4909 -105635.6730 3659.8157 0.0000 0.0000 0.0000 -89267.4865 0.0000 -89267.4865 -89267.4865 0.0000 -4333.9507 -4324.0536 373612.4489 -4333.9507 -4324.0536 PRESSURE: 950 -4458.46 -11.6102 -40.513 -11.6102 -4544.91 146.416 -40.513 146.416 -3949.36 GPRESSURE: 950 -4456.33 -9.24786 -36.4373 -9.70244 -4536.23 143.939 -25.0425 141.371 -3944.42 TIMING: 950 CPU: 158.955, 0.156028/step Wall: 158.955, 0.156028/step, 0.13219 hours remaining, 2588.753906 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 2998.8669 3987.1555 5710.3977 12.4112 -105649.2472 3665.6052 0.0000 0.0000 0.0000 -89274.8106 0.0000 -89274.8106 -89274.8106 0.0000 -4317.5771 -4312.3298 373612.4489 -4317.5771 -4312.3298 PRESSURE: 951 -4427.88 -17.8535 -32.7525 -17.8535 -4513.8 159.609 -32.7525 159.609 -3935.13 GPRESSURE: 951 -4434.29 -13.778 -25.9751 -10.9346 -4510.94 151.669 -12.637 151.031 -3922.19 ENERGY: 951 3009.3153 3993.8206 5710.0808 12.5304 -105676.8246 3678.7239 0.0000 0.0000 0.0000 -89272.3536 0.0000 -89272.3536 -89272.3536 0.0000 -4292.2678 -4289.1415 373612.4489 -4292.2678 -4289.1415 LINE MINIMIZER BRACKET: DX 0.000406661 0.000813323 DU -7.32409 2.45704 DUDX -24796.9 -10906.2 17062.2 PRESSURE: 952 -4445.28 -14.0901 -37.5067 -14.0901 -4531.57 151.523 -37.5067 151.523 -3942.64 GPRESSURE: 952 -4447.64 -11.0258 -32.3889 -10.1789 -4526.35 146.904 -20.2305 145.096 -3935.67 ENERGY: 952 3001.0540 3989.2084 5710.2373 12.4136 -105659.9814 3670.4909 0.0000 0.0000 0.0000 -89276.5772 0.0000 -89276.5772 -89276.5772 0.0000 -4306.4958 -4303.2221 373612.4489 -4306.4958 -4303.2221 LINE MINIMIZER BRACKET: DX 0.000318451 0.000494871 DU -1.76665 4.22369 DUDX -10906.2 11.3602 17062.2 LINE MINIMIZER REDUCING GRADIENT FROM 34094 TO 34.094 PRESSURE: 953 -4432.64 -14.4118 -34.579 -14.4118 -4519.8 146.105 -34.579 146.105 -3934.68 GPRESSURE: 953 -4444.07 -14.2894 -32.027 -12.9958 -4524.54 143.706 -21.4132 141.652 -3936.51 ENERGY: 953 2995.5821 3988.9234 5709.7909 12.3668 -105670.7711 3675.6631 0.0000 0.0000 0.0000 -89288.4448 0.0000 -89288.4448 -89288.4448 0.0000 -4295.7060 -4301.7064 373612.4489 -4295.7060 -4301.7064 PRESSURE: 954 -4422.14 -14.6405 -31.596 -14.6405 -4510.44 140.809 -31.596 140.809 -3929.02 GPRESSURE: 954 -4440.49 -17.563 -31.5433 -15.8334 -4522.87 140.544 -22.4732 138.257 -3937.55 ENERGY: 954 2993.8195 3989.7068 5709.3978 12.3907 -105681.7243 3681.2613 0.0000 0.0000 0.0000 -89295.1483 0.0000 -89295.1483 -89295.1483 0.0000 -4287.1982 -4300.3008 373612.4489 -4287.1982 -4300.3008 PRESSURE: 955 -4407.7 -14.7754 -25.7058 -14.7754 -4498.73 130.611 -25.7058 130.611 -3924.36 GPRESSURE: 955 -4433.4 -24.0909 -30.4329 -21.4976 -4519.66 134.374 -24.4732 131.618 -3940.03 ENERGY: 955 3001.4474 3994.4678 5708.7721 12.6498 -105704.0651 3693.7869 0.0000 0.0000 0.0000 -89292.9412 0.0000 -89292.9412 -89292.9412 0.0000 -4276.9324 -4297.6981 373612.4489 -4276.9324 -4297.6981 LINE MINIMIZER BRACKET: DX 0.000424343 0.000848686 DU -6.70349 2.20708 DUDX -21874.7 -9619.41 15024.3 PRESSURE: 956 -4415.44 -14.7297 -29.2363 -14.7297 -4504.78 136.68 -29.2363 136.68 -3926.11 GPRESSURE: 956 -4437.72 -20.1229 -31.0971 -18.0489 -4521.64 138.037 -23.2498 135.564 -3938.45 ENERGY: 956 2995.0450 3991.0731 5709.1259 12.4591 -105690.4701 3685.9758 0.0000 0.0000 0.0000 -89296.7912 0.0000 -89296.7912 -89296.7912 0.0000 -4282.1090 -4299.2681 373612.4489 -4282.1090 -4299.2681 LINE MINIMIZER BRACKET: DX 0.000334037 0.000514649 DU -1.64287 3.84995 DUDX -9619.41 56.9551 15024.3 PRESSURE: 957 -4416.04 -14.7365 -29.4767 -14.7365 -4505.28 137.09 -29.4767 137.09 -3926.33 GPRESSURE: 957 -4437.98 -19.8805 -31.1475 -17.8404 -4521.77 138.287 -23.1776 135.834 -3938.35 ENERGY: 957 2994.8188 3990.9068 5709.1516 12.4503 -105689.5865 3685.4919 0.0000 0.0000 0.0000 -89296.7671 0.0000 -89296.7671 -89296.7671 0.0000 -4282.5500 -4299.3635 373612.4489 -4282.5500 -4299.3635 LINE MINIMIZER BRACKET: DX 3.34037e-05 0.000514649 DU -0.0240752 3.84995 DUDX -912.07 56.9551 15024.3 PRESSURE: 958 -4415.51 -14.7325 -29.2582 -14.7325 -4504.83 136.724 -29.2582 136.724 -3926.14 GPRESSURE: 958 -4437.75 -20.1004 -31.1005 -18.0298 -4521.65 138.064 -23.2405 135.594 -3938.44 ENERGY: 958 2995.0213 3991.0562 5709.1284 12.4582 -105690.3845 3685.9273 0.0000 0.0000 0.0000 -89296.7931 0.0000 -89296.7931 -89296.7931 0.0000 -4282.1554 -4299.2805 373612.4489 -4282.1554 -4299.2805 LINE MINIMIZER BRACKET: DX 3.00633e-05 3.34037e-06 DU -0.0259709 0.00189567 DUDX -912.07 -39.9241 56.9551 PRESSURE: 959 -4415.5 -14.7322 -29.2557 -14.7322 -4504.82 136.72 -29.2557 136.72 -3926.13 GPRESSURE: 959 -4437.74 -20.1027 -31.0999 -18.0317 -4521.65 138.062 -23.2411 135.591 -3938.45 ENERGY: 959 2995.0237 3991.0579 5709.1282 12.4583 -105690.3936 3685.9322 0.0000 0.0000 0.0000 -89296.7934 0.0000 -89296.7934 -89296.7934 0.0000 -4282.1513 -4299.2798 373612.4489 -4282.1513 -4299.2798 LINE MINIMIZER BRACKET: DX 3.34037e-07 3.00633e-06 DU -0.000349464 0.00224514 DUDX -39.9241 -30.2323 56.9551 LINE MINIMIZER REDUCING GRADIENT FROM 34575.8 TO 34.5758 PRESSURE: 960 -4420.75 -12.4923 -29.8216 -12.4923 -4509.13 137.026 -29.8216 137.026 -3929.15 GPRESSURE: 960 -4439.38 -17.7106 -32.3179 -14.3915 -4521.41 136.522 -26.5893 134.086 -3942.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 2993.3429 3989.7440 5708.5681 12.5547 -105704.6705 3691.8775 0.0000 0.0000 0.0000 -89308.5832 0.0000 -89308.5832 -89308.5832 0.0000 -4286.3446 -4301.0100 373612.4489 -4286.3446 -4301.0100 PRESSURE: 961 -4428.33 -10.2308 -30.3227 -10.2308 -4515.76 137.476 -30.3227 137.476 -3934.31 GPRESSURE: 961 -4441.25 -15.3586 -33.4237 -10.8009 -4521.29 135.043 -29.826 132.653 -3946.08 ENERGY: 961 2995.1270 3989.4450 5708.0765 12.7384 -105719.0652 3698.2309 0.0000 0.0000 0.0000 -89315.4475 0.0000 -89315.4475 -89315.4475 0.0000 -4292.8017 -4302.8728 373612.4489 -4292.8017 -4302.8728 PRESSURE: 962 -4450.15 -5.64065 -31.4089 -5.64065 -4535.75 138.819 -31.4089 138.819 -3951.11 GPRESSURE: 962 -4445.32 -10.7754 -35.5372 -3.77918 -4521.2 132.285 -36.2403 130.027 -3953.91 ENERGY: 962 3009.0935 3991.8927 5707.3026 13.3660 -105748.0755 3712.2039 0.0000 0.0000 0.0000 -89314.2169 0.0000 -89314.2169 -89314.2169 0.0000 -4312.3355 -4306.8095 373612.4489 -4312.3355 -4306.8095 LINE MINIMIZER BRACKET: DX 0.000410909 0.000821818 DU -6.86421 1.23059 DUDX -22599.2 -10596.3 13517.8 PRESSURE: 963 -4436.78 -8.22122 -30.7507 -8.22122 -4523.36 137.993 -30.7507 137.993 -3940.6 GPRESSURE: 963 -4442.96 -13.3269 -34.3357 -7.69235 -4521.18 133.8 -32.6076 131.467 -3949.47 ENERGY: 963 2999.5384 3990.0174 5707.7028 12.9707 -105731.7065 3704.1411 0.0000 0.0000 0.0000 -89317.3361 0.0000 -89317.3361 -89317.3361 0.0000 -4300.2426 -4304.5345 373612.4489 -4300.2426 -4304.5345 LINE MINIMIZER BRACKET: DX 0.000360032 0.000461787 DU -1.8886 3.11919 DUDX -10596.3 -51.626 13517.8 PRESSURE: 964 -4438.03 -7.94801 -30.7957 -7.94801 -4524.46 138.053 -30.7957 138.053 -3941.54 GPRESSURE: 964 -4443.23 -13.0549 -34.4389 -7.28152 -4521.18 133.631 -32.9543 131.304 -3949.93 ENERGY: 964 3000.2968 3990.1472 5707.6588 13.0053 -105733.3574 3704.9228 0.0000 0.0000 0.0000 -89317.3265 0.0000 -89317.3265 -89317.3265 0.0000 -4301.3457 -4304.7774 373612.4489 -4301.3457 -4304.7774 LINE MINIMIZER BRACKET: DX 0.000360032 4.61787e-05 DU -1.8886 0.0095507 DUDX -10596.3 -51.626 1303.12 PRESSURE: 965 -4436.9 -8.19496 -30.7574 -8.19496 -4523.46 138.002 -30.7574 138.002 -3940.7 GPRESSURE: 965 -4442.99 -13.3009 -34.3478 -7.65293 -4521.18 133.785 -32.6443 131.453 -3949.52 ENERGY: 965 2999.6123 3990.0298 5707.6984 12.9741 -105731.8753 3704.2191 0.0000 0.0000 0.0000 -89317.3417 0.0000 -89317.3417 -89317.3417 0.0000 -4300.3556 -4304.5625 373612.4489 -4300.3556 -4304.5625 LINE MINIMIZER BRACKET: DX 4.61787e-06 4.15608e-05 DU -0.00566423 0.0152149 DUDX -51.626 83.769 1303.12 PRESSURE: 966 -4436.89 -8.19824 -30.7554 -8.19824 -4523.45 138 -30.7554 138 -3940.69 GPRESSURE: 966 -4442.99 -13.3041 -34.3453 -7.65762 -4521.18 133.786 -32.6392 131.454 -3949.52 ENERGY: 966 2999.6049 3990.0285 5707.6988 12.9738 -105731.8585 3704.2113 0.0000 0.0000 0.0000 -89317.3412 0.0000 -89317.3412 -89317.3412 0.0000 -4300.3443 -4304.5596 373612.4489 -4300.3443 -4304.5596 LINE MINIMIZER BRACKET: DX 4.61787e-07 4.15608e-05 DU -0.000520461 0.0152149 DUDX 70.2368 83.769 1303.12 PRESSURE: 967 -4436.9 -8.19496 -30.7574 -8.19496 -4523.46 138.002 -30.7574 138.002 -3940.7 GPRESSURE: 967 -4442.99 -13.3009 -34.3478 -7.65293 -4521.18 133.785 -32.6443 131.453 -3949.52 ENERGY: 967 2999.6123 3990.0298 5707.6984 12.9741 -105731.8753 3704.2191 0.0000 0.0000 0.0000 -89317.3417 0.0000 -89317.3417 -89317.3417 0.0000 -4300.3556 -4304.5625 373612.4489 -4300.3556 -4304.5625 LINE MINIMIZER REDUCING GRADIENT FROM 35953 TO 35.953 PRESSURE: 968 -4447.82 -14.5138 -31.7096 -14.5138 -4534.54 135.788 -31.7096 135.788 -3955.78 GPRESSURE: 968 -4443.87 -18.6237 -35.5119 -11.2975 -4519.56 131.156 -34.4746 127.561 -3952.83 ENERGY: 968 2999.7394 3989.6040 5707.3506 13.1809 -105748.6646 3709.8901 0.0000 0.0000 0.0000 -89328.8996 0.0000 -89328.8996 -89328.8996 0.0000 -4312.7141 -4305.4193 373612.4489 -4312.7141 -4305.4193 PRESSURE: 969 -4461.18 -20.9654 -32.5199 -20.9654 -4547.74 133.563 -32.5199 133.563 -3973.16 GPRESSURE: 969 -4444.97 -24.1053 -36.5417 -15.126 -4517.86 128.517 -36.1615 123.661 -3956.23 ENERGY: 969 3003.6366 3990.2743 5707.0778 13.4556 -105765.4749 3715.9666 0.0000 0.0000 0.0000 -89335.0641 0.0000 -89335.0641 -89335.0641 0.0000 -4327.3599 -4306.3548 373612.4489 -4327.3599 -4306.3548 PRESSURE: 970 -4495.63 -34.0065 -34.0415 -34.0065 -4581.48 129.126 -34.0415 129.126 -4015.07 GPRESSURE: 970 -4448.22 -35.2864 -38.5053 -23.0384 -4515.2 123.235 -39.4374 115.898 -3963.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 3022.7708 3994.9003 5706.7553 14.2065 -105799.7119 3729.3735 0.0000 0.0000 0.0000 -89331.7055 0.0000 -89331.7055 -89331.7055 0.0000 -4364.0610 -4309.0011 373612.4489 -4364.0610 -4309.0011 LINE MINIMIZER BRACKET: DX 0.000394987 0.000789973 DU -6.16447 3.35858 DUDX -22562.2 -9134.93 17855.4 PRESSURE: 971 -4471.82 -25.4451 -33.1159 -25.4451 -4558.2 132.035 -33.1159 132.035 -3986.46 GPRESSURE: 971 -4445.97 -27.9409 -37.291 -17.8398 -4516.9 126.704 -37.3549 120.999 -3958.72 ENERGY: 971 3008.4637 3991.3605 5706.9344 13.6817 -105777.1153 3720.3506 0.0000 0.0000 0.0000 -89336.3244 0.0000 -89336.3244 -89336.3244 0.0000 -4338.8266 -4307.1971 373612.4489 -4338.8266 -4307.1971 LINE MINIMIZER BRACKET: DX 0.000269539 0.000520434 DU -1.26037 4.61895 DUDX -9134.93 52.8409 17855.4 PRESSURE: 972 -4470.7 -25.0157 -33.0903 -25.0157 -4557.11 132.163 -33.0903 132.163 -3985.08 GPRESSURE: 972 -4445.86 -27.5744 -37.2484 -17.5857 -4516.99 126.861 -37.2678 121.243 -3958.47 ENERGY: 972 3007.9018 3991.2289 5706.9472 13.6577 -105775.9492 3719.9035 0.0000 0.0000 0.0000 -89336.3102 0.0000 -89336.3102 -89336.3102 0.0000 -4337.6304 -4307.1097 373612.4489 -4337.6304 -4307.1097 LINE MINIMIZER BRACKET: DX 2.69539e-05 0.000520434 DU -0.0142341 4.61895 DUDX -866.522 52.8409 17855.4 PRESSURE: 973 -4471.7 -25.4023 -33.1087 -25.4023 -4558.08 132.045 -33.1087 132.045 -3986.32 GPRESSURE: 973 -4445.95 -27.9045 -37.2823 -17.8146 -4516.9 126.716 -37.3416 121.02 -3958.7 ENERGY: 973 3008.4067 3991.3471 5706.9356 13.6793 -105776.9931 3720.3058 0.0000 0.0000 0.0000 -89336.3185 0.0000 -89336.3185 -89336.3185 0.0000 -4338.7007 -4307.1827 373612.4489 -4338.7007 -4307.1827 LINE MINIMIZER BRACKET: DX 2.69539e-06 0.000520434 DU -0.00588207 4.61895 DUDX -39.0507 52.8409 17855.4 PRESSURE: 974 -4471.81 -25.44 -33.1158 -25.44 -4558.19 132.037 -33.1158 132.037 -3986.44 GPRESSURE: 974 -4445.97 -27.9364 -37.2906 -17.8365 -4516.9 126.706 -37.3543 121.002 -3958.72 ENERGY: 974 3008.4580 3991.3592 5706.9345 13.6814 -105777.1026 3720.3462 0.0000 0.0000 0.0000 -89336.3233 0.0000 -89336.3233 -89336.3233 0.0000 -4338.8134 -4307.1950 373612.4489 -4338.8134 -4307.1950 LINE MINIMIZER BRACKET: DX 2.69539e-07 0.000520434 DU -0.00109088 4.61895 DUDX 43.6472 52.8409 17855.4 PRESSURE: 975 -4471.82 -25.4451 -33.1159 -25.4451 -4558.2 132.035 -33.1159 132.035 -3986.46 GPRESSURE: 975 -4445.97 -27.9409 -37.291 -17.8398 -4516.9 126.704 -37.3549 120.999 -3958.72 ENERGY: 975 3008.4637 3991.3605 5706.9344 13.6817 -105777.1153 3720.3506 0.0000 0.0000 0.0000 -89336.3244 0.0000 -89336.3244 -89336.3244 0.0000 -4338.8266 -4307.1971 373612.4489 -4338.8266 -4307.1971 LINE MINIMIZER REDUCING GRADIENT FROM 34854.1 TO 34.8541 PRESSURE: 976 -4472.52 -22.7254 -32.023 -22.7254 -4554.04 131.322 -32.023 131.322 -3989.35 GPRESSURE: 976 -4445.33 -24.3422 -37.2974 -13.4553 -4512.64 129.545 -36.8857 122.035 -3959.86 ENERGY: 976 3006.1812 3990.2988 5706.8019 13.6303 -105789.2506 3724.9241 0.0000 0.0000 0.0000 -89347.4143 0.0000 -89347.4143 -89347.4143 0.0000 -4338.6375 -4305.9446 373612.4489 -4338.6375 -4305.9446 PRESSURE: 977 -4475.64 -19.998 -30.9431 -19.998 -4552.27 130.666 -30.9431 130.666 -3994.59 GPRESSURE: 977 -4444.91 -20.7841 -37.3214 -9.12029 -4508.55 132.416 -36.4238 123.096 -3961.23 ENERGY: 977 3007.9217 3990.1896 5706.7178 13.6267 -105801.5172 3729.8785 0.0000 0.0000 0.0000 -89353.1830 0.0000 -89353.1830 -89353.1830 0.0000 -4340.8343 -4304.8942 373612.4489 -4340.8343 -4304.8942 PRESSURE: 978 -4489.24 -14.6571 -28.463 -14.6571 -4555.59 129.492 -28.463 129.492 -4012.21 GPRESSURE: 978 -4444.86 -13.904 -37.0643 -0.74635 -4500.53 138.168 -35.1895 125.242 -3964.68 ENERGY: 978 3023.4895 3992.8264 5706.6936 13.7615 -105826.4255 3740.9598 0.0000 0.0000 0.0000 -89348.6947 0.0000 -89348.6947 -89348.6947 0.0000 -4352.3454 -4303.3572 373612.4489 -4352.3454 -4303.3572 LINE MINIMIZER BRACKET: DX 0.000394497 0.000788994 DU -5.76864 4.48827 DUDX -21319.4 -7760.12 19458.5 PRESSURE: 979 -4478.51 -18.4025 -30.2706 -18.4025 -4552.27 130.294 -30.2706 130.294 -3998.75 GPRESSURE: 979 -4444.75 -18.7285 -37.2867 -6.62937 -4506.19 134.057 -36.1088 123.7 -3962.17 ENERGY: 979 3010.7578 3990.5597 5706.6911 13.6462 -105808.6494 3732.9135 0.0000 0.0000 0.0000 -89354.0811 0.0000 -89354.0811 -89354.0811 0.0000 -4343.1795 -4304.3708 373612.4489 -4343.1795 -4304.3708 LINE MINIMIZER BRACKET: DX 0.000227631 0.000561363 DU -0.898136 5.38641 DUDX -7760.12 77.3224 19458.5 PRESSURE: 980 -4478.18 -18.5673 -30.3559 -18.5673 -4552.25 130.327 -30.3559 130.327 -3998.28 GPRESSURE: 980 -4444.75 -18.9392 -37.308 -6.88217 -4506.44 133.89 -36.158 123.634 -3962.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 3010.4138 3990.5084 5706.6931 13.6435 -105807.9297 3732.6042 0.0000 0.0000 0.0000 -89354.0667 0.0000 -89354.0667 -89354.0667 0.0000 -4342.9047 -4304.4150 373612.4489 -4342.9047 -4304.4150 LINE MINIMIZER BRACKET: DX 2.27631e-05 0.000561363 DU -0.014417 5.38641 DUDX -706.825 77.3224 19458.5 PRESSURE: 981 -4478.48 -18.421 -30.2812 -18.421 -4552.28 130.294 -30.2812 130.294 -3998.69 GPRESSURE: 981 -4444.75 -18.7513 -37.2905 -6.65624 -4506.22 134.037 -36.1158 123.69 -3962.15 ENERGY: 981 3010.7228 3990.5544 5706.6913 13.6459 -105808.5770 3732.8825 0.0000 0.0000 0.0000 -89354.0801 0.0000 -89354.0801 -89354.0801 0.0000 -4343.1513 -4304.3751 373612.4489 -4343.1513 -4304.3751 LINE MINIMIZER BRACKET: DX 2.27631e-06 0.000561363 DU -0.00104759 5.38641 DUDX -1.1316 77.3224 19458.5 LINE MINIMIZER REDUCING GRADIENT FROM 34083.4 TO 34.0834 PRESSURE: 982 -4467.51 -24.1441 -33.9478 -24.1441 -4535.66 130.966 -33.9478 130.966 -3986.19 GPRESSURE: 982 -4440.87 -23.5755 -40.8517 -12.0085 -4503.64 135.251 -39.7252 125.547 -3960 ENERGY: 982 3006.1288 3987.9913 5706.4880 13.3311 -105817.0274 3737.7208 0.0000 0.0000 0.0000 -89365.3674 0.0000 -89365.3674 -89365.3674 0.0000 -4329.7850 -4301.5024 373612.4489 -4329.7850 -4301.5024 PRESSURE: 983 -4458.65 -29.7664 -37.5945 -29.7664 -4521.11 131.681 -37.5945 131.681 -3975.8 GPRESSURE: 983 -4437.01 -28.3967 -44.3771 -17.3653 -4500.97 136.45 -43.3133 127.385 -3957.82 ENERGY: 983 3004.3870 3986.4682 5706.3506 13.0977 -105825.4725 3742.9398 0.0000 0.0000 0.0000 -89372.2292 0.0000 -89372.2292 -89372.2292 0.0000 -4318.5190 -4298.5995 373612.4489 -4318.5190 -4298.5995 PRESSURE: 984 -4447.81 -40.7372 -44.87 -40.7372 -4498.37 133.327 -44.87 133.327 -3961.84 GPRESSURE: 984 -4429.85 -38.063 -51.3666 -28.1044 -4495.51 138.819 -50.4581 131.083 -3953.84 ENERGY: 984 3009.4403 3986.5505 5706.2647 12.8758 -105842.7350 3754.5428 0.0000 0.0000 0.0000 -89373.0609 0.0000 -89373.0609 -89373.0609 0.0000 -4302.6704 -4293.0654 373612.4489 -4302.6704 -4293.0654 PRESSURE: 985 -4453.06 -61.5025 -59.1457 -61.5025 -4478.68 138.102 -59.1457 138.102 -3960.73 GPRESSURE: 985 -4417.23 -57.3307 -64.9519 -49.62 -4484.6 144.231 -64.503 139.173 -3946.81 ENERGY: 985 3053.6640 3999.2968 5706.7757 13.4180 -105878.6642 3782.5999 0.0000 0.0000 0.0000 -89322.9099 0.0000 -89322.9099 -89322.9099 0.0000 -4297.4889 -4282.8790 373612.4489 -4297.4889 -4282.8790 LINE MINIMIZER BRACKET: DX 0.00078283 0.00156566 DU -0.831628 50.1509 DUDX -12067.4 9971.64 54322.3 PRESSURE: 986 -4451.63 -35.8745 -41.5383 -35.8745 -4507.58 132.567 -41.5383 132.567 -3966.98 GPRESSURE: 986 -4433.05 -33.7406 -48.1689 -23.2919 -4497.98 137.77 -47.185 129.427 -3955.53 ENERGY: 986 3005.7485 3985.9959 5706.2732 12.9356 -105834.8722 3749.1053 0.0000 0.0000 0.0000 -89374.8137 0.0000 -89374.8137 -89374.8137 0.0000 -4308.7284 -4295.5191 373612.4489 -4308.7284 -4295.5191 LINE MINIMIZER BRACKET: DX 0.0004291 0.00035373 DU -2.58443 1.7528 DUDX -12067.4 7.14032 9971.64 LINE MINIMIZER REDUCING GRADIENT FROM 29025.8 TO 29.0258 PRESSURE: 987 -4442 -30.0143 -43.3163 -30.0143 -4495.19 127.473 -43.3163 127.473 -3954.7 GPRESSURE: 987 -4424.18 -27.6539 -45.8565 -19.6709 -4489.23 134.964 -45.1009 128.645 -3944.93 ENERGY: 987 3004.6159 3985.9801 5705.8631 12.5179 -105857.5011 3757.0995 0.0000 0.0000 0.0000 -89391.4246 0.0000 -89391.4246 -89391.4246 0.0000 -4297.2940 -4286.1129 373612.4489 -4297.2940 -4286.1129 PRESSURE: 988 -4439.83 -24.2689 -45.0037 -24.2689 -4490.61 122.733 -45.0037 122.733 -3949.98 GPRESSURE: 988 -4415.61 -21.8404 -43.3658 -16.3255 -4480.86 132.366 -42.8317 128.061 -3934.53 ENERGY: 988 3014.1171 3989.1210 5705.6764 12.3395 -105880.5514 3766.3213 0.0000 0.0000 0.0000 -89392.9761 0.0000 -89392.9761 -89392.9761 0.0000 -4293.4719 -4277.0004 373612.4489 -4293.4719 -4277.0004 PRESSURE: 989 -4457.7 -12.0365 -48.6335 -12.0365 -4504.22 113.606 -48.6335 113.606 -3963.24 GPRESSURE: 989 -4399.13 -9.95435 -38.3805 -9.3168 -4464.68 127.022 -38.246 126.778 -3914.27 ENERGY: 989 3065.1488 4004.8779 5705.9425 12.7031 -105927.7366 3788.5841 0.0000 0.0000 0.0000 -89350.4802 0.0000 -89350.4802 -89350.4802 0.0000 -4308.3859 -4259.3602 373612.4489 -4308.3859 -4259.3602 LINE MINIMIZER BRACKET: DX 0.000829892 0.00165978 DU -1.55157 42.4959 DUDX -10890.2 7294.29 43954.5 PRESSURE: 990 -4439.81 -26.5487 -44.3174 -26.5487 -4491.46 124.581 -44.3174 124.581 -3950.95 GPRESSURE: 990 -4419 -24.1301 -44.351 -17.6298 -4484.11 133.379 -43.7318 128.275 -3938.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 3009.0607 3987.4928 5705.7245 12.3818 -105871.3170 3762.5021 0.0000 0.0000 0.0000 -89394.1552 0.0000 -89394.1552 -89394.1552 0.0000 -4294.0720 -4280.5822 373612.4489 -4294.0720 -4280.5822 LINE MINIMIZER BRACKET: DX 0.000499603 0.00033029 DU -2.73064 1.17907 DUDX -10890.2 48.8016 7294.29 PRESSURE: 991 -4439.92 -26.9046 -44.2283 -26.9046 -4491.77 124.881 -44.2283 124.881 -3951.19 GPRESSURE: 991 -4419.53 -24.4888 -44.5147 -17.8425 -4484.69 133.552 -43.8827 128.325 -3939.26 ENERGY: 991 3008.4427 3987.2900 5705.7347 12.3915 -105869.9545 3761.9416 0.0000 0.0000 0.0000 -89394.1540 0.0000 -89394.1540 -89394.1540 0.0000 -4294.2970 -4281.1569 373612.4489 -4294.2970 -4281.1569 LINE MINIMIZER BRACKET: DX 4.99603e-05 0.00033029 DU -0.00121024 1.17907 DUDX -1046.26 48.8016 7294.29 LINE MINIMIZER REDUCING GRADIENT FROM 30719.8 TO 30.7198 PRESSURE: 992 -4428.03 -30.5933 -47.0958 -30.5933 -4466.09 120.904 -47.0958 120.904 -3937.75 GPRESSURE: 992 -4407.72 -29.44 -47.3164 -26.1567 -4452.63 130.107 -45.8194 123.026 -3922.33 ENERGY: 992 3010.3030 3988.4650 5705.0183 12.2473 -105896.7631 3770.2193 0.0000 0.0000 0.0000 -89410.5103 0.0000 -89410.5103 -89410.5103 0.0000 -4277.2927 -4260.8925 373612.4489 -4277.2927 -4260.8925 PRESSURE: 993 -4423.9 -34.3071 -50.0122 -34.3071 -4448.16 116.772 -50.0122 116.772 -3932.07 GPRESSURE: 993 -4396.59 -34.4507 -50.2536 -34.5094 -4421.21 126.461 -47.8322 117.519 -3905.71 ENERGY: 993 3024.1374 3993.0365 5704.4857 12.2588 -105923.9411 3779.6940 0.0000 0.0000 0.0000 -89410.3288 0.0000 -89410.3288 -89410.3288 0.0000 -4268.0439 -4241.1706 373612.4489 -4268.0439 -4241.1706 LINE MINIMIZER BRACKET: DX 0.000799369 0.000799369 DU -16.3563 0.181478 DUDX -30719.8 -10160.7 10479.2 PRESSURE: 994 -4425.1 -32.406 -48.5314 -32.406 -4456.33 118.933 -48.5314 118.933 -3933.96 GPRESSURE: 994 -4402.26 -31.8834 -48.7502 -30.238 -4437.16 128.378 -46.8066 120.388 -3914.12 ENERGY: 994 3015.5708 3990.2763 5704.7351 12.2335 -105910.0075 3774.7014 0.0000 0.0000 0.0000 -89412.4905 0.0000 -89412.4905 -89412.4905 0.0000 -4271.8005 -4251.1803 373612.4489 -4271.8005 -4251.1803 LINE MINIMIZER BRACKET: DX 0.000390949 0.00040842 DU -1.98019 2.16167 DUDX -10160.7 -78.5498 10479.2 PRESSURE: 995 -4424.93 -32.5776 -48.662 -32.5776 -4455.46 118.735 -48.662 118.735 -3933.72 GPRESSURE: 995 -4401.72 -32.1221 -48.8817 -30.6453 -4435.59 128.204 -46.8915 120.12 -3913.31 ENERGY: 995 3016.2865 3990.5124 5704.7080 12.2342 -105911.4288 3775.1863 0.0000 0.0000 0.0000 -89412.5014 0.0000 -89412.5014 -89412.5014 0.0000 -4271.3674 -4250.2063 373612.4489 -4271.3674 -4250.2063 LINE MINIMIZER BRACKET: DX 4.0842e-05 0.000367578 DU -0.0108832 2.17255 DUDX -78.5498 975.882 10479.2 PRESSURE: 996 -4425.01 -32.5143 -48.6087 -32.5143 -4455.8 118.82 -48.6087 118.82 -3933.82 GPRESSURE: 996 -4401.94 -32.0327 -48.8283 -30.49 -4436.21 128.28 -46.8552 120.232 -3913.63 ENERGY: 996 3016.0017 3990.4186 5704.7186 12.2339 -105910.8774 3774.9955 0.0000 0.0000 0.0000 -89412.5092 0.0000 -89412.5092 -89412.5092 0.0000 -4271.5424 -4250.5958 373612.4489 -4271.5424 -4250.5958 LINE MINIMIZER BRACKET: DX 2.48011e-05 1.60409e-05 DU -0.0187557 0.00787242 DUDX -78.5498 561.81 975.882 PRESSURE: 997 -4425.02 -32.4942 -48.5885 -32.4942 -4455.92 118.843 -48.5885 118.843 -3933.84 GPRESSURE: 997 -4402 -32.0037 -48.8076 -30.4395 -4436.42 128.3 -46.841 120.265 -3913.73 ENERGY: 997 3015.9089 3990.3880 5704.7221 12.2338 -105910.6893 3774.9327 0.0000 0.0000 0.0000 -89412.5039 0.0000 -89412.5039 -89412.5039 0.0000 -4271.5940 -4250.7177 373612.4489 -4271.5940 -4250.7177 LINE MINIMIZER BRACKET: DX 5.28563e-06 1.60409e-05 DU -0.00531677 0.00787242 DUDX 425.317 561.81 975.882 PRESSURE: 998 -4425.01 -32.5143 -48.6087 -32.5143 -4455.8 118.82 -48.6087 118.82 -3933.82 GPRESSURE: 998 -4401.94 -32.0327 -48.8283 -30.49 -4436.21 128.28 -46.8552 120.232 -3913.63 ENERGY: 998 3016.0017 3990.4186 5704.7186 12.2339 -105910.8774 3774.9955 0.0000 0.0000 0.0000 -89412.5092 0.0000 -89412.5092 -89412.5092 0.0000 -4271.5424 -4250.5958 373612.4489 -4271.5424 -4250.5958 LINE MINIMIZER REDUCING GRADIENT FROM 40863.1 TO 40.8631 PRESSURE: 999 -4420.49 -25.7074 -47.0325 -25.7074 -4457.21 120.266 -47.0325 120.266 -3934.77 GPRESSURE: 999 -4402.1 -26.4635 -48.9698 -26.1113 -4440.6 127.714 -46.3745 118.779 -3917.81 ENERGY: 999 3013.1015 3990.7787 5704.2267 12.3567 -105924.9647 3780.7727 0.0000 0.0000 0.0000 -89423.7284 0.0000 -89423.7284 -89423.7284 0.0000 -4270.8250 -4253.5035 373612.4489 -4270.8250 -4253.5035 PRESSURE: 1000 -4418.71 -18.8363 -45.3618 -18.8363 -4461.32 121.806 -45.3618 121.806 -3938.42 GPRESSURE: 1000 -4402.56 -20.8735 -49.0152 -21.7245 -4445.19 127.189 -45.7808 117.381 -3922.09 TIMING: 1000 CPU: 166.747, 0.155825/step Wall: 166.747, 0.155825/step, 0.129854 hours remaining, 2588.898438 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 3013.5701 3992.1315 5703.7913 12.5494 -105939.2604 3786.9569 0.0000 0.0000 0.0000 -89430.2611 0.0000 -89430.2611 -89430.2611 0.0000 -4272.8162 -4256.6149 373612.4489 -4272.8162 -4256.6149 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, 2588.898 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, 2589.637 MB of memory in use PRESSURE: 1001 -4422.85 -5.07051 -41.8659 -5.07051 -4477.29 125.024 -41.8659 125.024 -3953.28 GPRESSURE: 1001 -4403.77 -9.80484 -48.953 -13.0873 -4454.72 126.142 -44.4199 114.598 -3930.47 ENERGY: 1001 3024.6387 3997.8222 5703.0906 13.1443 -105968.0627 3800.5815 0.0000 0.0000 0.0000 -89428.7854 0.0000 -89428.7854 -89428.7854 0.0000 -4284.4726 -4262.9887 373612.4489 -4284.4726 -4262.9887 LINE MINIMIZER BRACKET: DX 0.000333251 0.000666502 DU -6.53273 1.47573 DUDX -26638.9 -12371.9 16337.6 PRESSURE: 1002 -4419.11 -12.9868 -43.8922 -12.9868 -4466.73 123.152 -43.8922 123.152 -3943.48 GPRESSURE: 1002 -4402.92 -16.149 -48.9993 -18.0197 -4449.08 126.748 -45.2266 116.203 -3925.67 ENERGY: 1002 3016.6121 3994.0584 5703.4665 12.7675 -105951.3735 3792.5278 0.0000 0.0000 0.0000 -89431.9412 0.0000 -89431.9412 -89431.9412 0.0000 -4276.4421 -4259.2249 373612.4489 -4276.4421 -4259.2249 LINE MINIMIZER BRACKET: DX 0.000282664 0.000383838 DU -1.68008 3.15581 DUDX -12371.9 -227.467 16337.6 PRESSURE: 1003 -4419.34 -12.2036 -43.6741 -12.2036 -4467.61 123.332 -43.6741 123.332 -3944.3 GPRESSURE: 1003 -4403.01 -15.5208 -48.9804 -17.5318 -4449.62 126.682 -45.1312 116.038 -3926.15 ENERGY: 1003 3017.2126 3994.3752 5703.4255 12.8010 -105953.0307 3793.3077 0.0000 0.0000 0.0000 -89431.9087 0.0000 -89431.9087 -89431.9087 0.0000 -4277.0851 -4259.5918 373612.4489 -4277.0851 -4259.5918 LINE MINIMIZER BRACKET: DX 0.000282664 3.83838e-05 DU -1.68008 0.0325469 DUDX -12371.9 -227.467 1424.41 PRESSURE: 1004 -4419.15 -12.9037 -43.8725 -12.9037 -4466.83 123.172 -43.8725 123.172 -3943.57 GPRESSURE: 1004 -4402.94 -16.0821 -49.0007 -17.9677 -4449.14 126.742 -45.2208 116.187 -3925.73 ENERGY: 1004 3016.6734 3994.0912 5703.4621 12.7710 -105951.5579 3792.6100 0.0000 0.0000 0.0000 -89431.9500 0.0000 -89431.9500 -89431.9500 0.0000 -4276.5180 -4259.2732 373612.4489 -4276.5180 -4259.2732 LINE MINIMIZER BRACKET: DX 4.05944e-06 3.43244e-05 DU -0.00879051 0.0413374 DUDX -227.467 -52.6763 1424.41 PRESSURE: 1005 -4419.17 -12.8272 -43.8626 -12.8272 -4466.9 123.196 -43.8626 123.196 -3943.65 GPRESSURE: 1005 -4402.95 -16.0194 -49.0091 -17.9178 -4449.19 126.744 -45.2219 116.18 -3925.78 ENERGY: 1005 3016.7257 3994.1192 5703.4584 12.7740 -105951.7075 3792.6796 0.0000 0.0000 0.0000 -89431.9505 0.0000 -89431.9505 -89431.9505 0.0000 -4276.5760 -4259.3077 373612.4489 -4276.5760 -4259.3077 LINE MINIMIZER BRACKET: DX 3.43244e-06 3.08919e-05 DU -0.000495798 0.0418332 DUDX -52.6763 94.9833 1424.41 PRESSURE: 1006 -4419.17 -12.8441 -43.8622 -12.8441 -4466.89 123.19 -43.8622 123.19 -3943.64 GPRESSURE: 1006 -4402.95 -16.0338 -49.0048 -17.9293 -4449.18 126.743 -45.2192 116.18 -3925.78 ENERGY: 1006 3016.7153 3994.1136 5703.4591 12.7734 -105951.6786 3792.6658 0.0000 0.0000 0.0000 -89431.9512 0.0000 -89431.9512 -89431.9512 0.0000 -4276.5652 -4259.3015 373612.4489 -4276.5652 -4259.3015 LINE MINIMIZER BRACKET: DX 2.7516e-06 6.80839e-07 DU -0.00121634 0.000720539 DUDX -52.6763 65.7134 94.9833 PRESSURE: 1007 -4419.17 -12.8511 -43.8633 -12.8511 -4466.88 123.186 -43.8633 123.186 -3943.63 GPRESSURE: 1007 -4402.95 -16.0397 -49.0042 -17.934 -4449.17 126.741 -45.219 116.179 -3925.77 ENERGY: 1007 3016.7111 3994.1114 5703.4594 12.7732 -105951.6664 3792.6602 0.0000 0.0000 0.0000 -89431.9510 0.0000 -89431.9510 -89431.9510 0.0000 -4276.5604 -4259.2986 373612.4489 -4276.5604 -4259.2986 LINE MINIMIZER BRACKET: DX 2.7516e-07 6.80839e-07 DU -0.000220974 0.000720539 DUDX 53.8747 65.7134 94.9833 PRESSURE: 1008 -4419.17 -12.8441 -43.8622 -12.8441 -4466.89 123.19 -43.8622 123.19 -3943.64 GPRESSURE: 1008 -4402.95 -16.0338 -49.0048 -17.9293 -4449.18 126.743 -45.2192 116.18 -3925.78 ENERGY: 1008 3016.7153 3994.1136 5703.4591 12.7734 -105951.6786 3792.6658 0.0000 0.0000 0.0000 -89431.9512 0.0000 -89431.9512 -89431.9512 0.0000 -4276.5652 -4259.3015 373612.4489 -4276.5652 -4259.3015 LINE MINIMIZER REDUCING GRADIENT FROM 31488.6 TO 31.4886 PRESSURE: 1009 -4403.98 -15.9727 -44.7293 -15.9727 -4445.49 126.311 -44.7293 126.311 -3928.55 GPRESSURE: 1009 -4397.6 -18.4085 -48.9092 -20.4927 -4439.42 130.742 -44.2896 120.012 -3922.84 ENERGY: 1009 3011.0671 3992.8211 5703.0797 12.8293 -105958.7438 3796.9029 0.0000 0.0000 0.0000 -89442.0436 0.0000 -89442.0436 -89442.0436 0.0000 -4259.3397 -4253.2888 373612.4489 -4259.3397 -4253.2888 PRESSURE: 1010 -4390.85 -19.0468 -45.4865 -19.0468 -4426.14 129.433 -45.4865 129.433 -3915.54 GPRESSURE: 1010 -4392.34 -20.7874 -48.7266 -23.0469 -4429.74 134.692 -43.273 123.794 -3919.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 3007.9309 3992.3209 5702.7456 12.9308 -105965.9374 3801.4468 0.0000 0.0000 0.0000 -89448.5624 0.0000 -89448.5624 -89448.5624 0.0000 -4244.1746 -4247.3460 373612.4489 -4244.1746 -4247.3460 PRESSURE: 1011 -4370.74 -24.8501 -46.8351 -24.8501 -4393.75 135.933 -46.8351 135.933 -3896.26 GPRESSURE: 1011 -4382.07 -25.3462 -48.2393 -27.9731 -4410.8 142.7 -41.1297 131.432 -3914.82 ENERGY: 1011 3009.1749 3993.7001 5702.2157 13.2697 -105980.9478 3811.4811 0.0000 0.0000 0.0000 -89451.1062 0.0000 -89451.1062 -89451.1062 0.0000 -4220.2529 -4235.8955 373612.4489 -4220.2529 -4235.8955 PRESSURE: 1012 -4354.46 -35.9283 -48.9225 -35.9283 -4352.99 149.851 -48.9225 149.851 -3882.15 GPRESSURE: 1012 -4361.72 -34.5852 -46.7809 -37.9389 -4373.5 159.089 -36.4308 147.047 -3904.3 ENERGY: 1012 3041.7066 4005.9972 5701.7195 14.4860 -106012.1585 3835.5383 0.0000 0.0000 0.0000 -89412.7111 0.0000 -89412.7111 -89412.7111 0.0000 -4196.5326 -4213.1730 373612.4489 -4196.5326 -4213.1730 LINE MINIMIZER BRACKET: DX 0.000760699 0.0015214 DU -2.54382 38.3951 DUDX -12606.3 6310.65 44445.8 PRESSURE: 1013 -4376.46 -22.9902 -46.4376 -22.9902 -4403.5 133.765 -46.4376 133.765 -3901.64 GPRESSURE: 1013 -4385.43 -23.8659 -48.4404 -26.3791 -4417.02 140.063 -41.8617 128.914 -3916.47 ENERGY: 1013 3007.6670 3992.9002 5702.3684 13.1391 -105976.0148 3808.0606 0.0000 0.0000 0.0000 -89451.8797 0.0000 -89451.8797 -89451.8797 0.0000 -4227.1990 -4239.6390 373612.4489 -4227.1990 -4239.6390 LINE MINIMIZER BRACKET: DX 0.000512089 0.00024861 DU -3.31728 0.773459 DUDX -12606.3 120.781 6310.65 PRESSURE: 1014 -4377.74 -22.5954 -46.3275 -22.5954 -4405.62 133.329 -46.3275 133.329 -3902.89 GPRESSURE: 1014 -4386.13 -23.5537 -48.4534 -26.0405 -4418.3 139.529 -41.9858 128.404 -3916.84 ENERGY: 1014 3007.4892 3992.7775 5702.4023 13.1145 -105975.0152 3807.3732 0.0000 0.0000 0.0000 -89451.8585 0.0000 -89451.8585 -89451.8585 0.0000 -4228.7485 -4240.4247 373612.4489 -4228.7485 -4240.4247 LINE MINIMIZER BRACKET: DX 5.12089e-05 0.00024861 DU -0.0211369 0.773459 DUDX -1153.37 120.781 6310.65 PRESSURE: 1015 -4376.61 -22.9397 -46.4208 -22.9397 -4403.75 133.719 -46.4208 133.719 -3901.78 GPRESSURE: 1015 -4385.52 -23.8241 -48.4372 -26.3354 -4417.17 140.007 -41.8716 128.86 -3916.51 ENERGY: 1015 3007.6446 3992.8855 5702.3722 13.1362 -105975.9084 3807.9825 0.0000 0.0000 0.0000 -89451.8874 0.0000 -89451.8874 -89451.8874 0.0000 -4227.3796 -4239.7348 373612.4489 -4227.3796 -4239.7348 LINE MINIMIZER BRACKET: DX 4.54126e-05 5.79627e-06 DU -0.0288741 0.00773725 DUDX -1153.37 -23.3569 120.781 LINE MINIMIZER REDUCING GRADIENT FROM 29051.6 TO 29.0516 PRESSURE: 1016 -4382.98 -22.4771 -49.0123 -22.4771 -4413.15 128.499 -49.0123 128.499 -3903.01 GPRESSURE: 1016 -4390.14 -23.6139 -50.3454 -26.0056 -4424.22 135.99 -42.5437 125.37 -3911.8 ENERGY: 1016 3006.6232 3994.8020 5701.6958 12.9314 -105999.0890 3816.0512 0.0000 0.0000 0.0000 -89466.9852 0.0000 -89466.9852 -89466.9852 0.0000 -4233.0495 -4242.0506 373612.4489 -4233.0495 -4242.0506 PRESSURE: 1017 -4396.9 -21.4996 -51.4854 -21.4996 -4430.24 123.566 -51.4854 123.566 -3912.17 GPRESSURE: 1017 -4395.56 -23.1036 -52.1841 -25.3865 -4432.07 132.056 -43.1743 121.982 -3907.74 ENERGY: 1017 3016.0614 3999.9309 5701.1700 12.8659 -106022.8593 3825.2174 0.0000 0.0000 0.0000 -89467.6137 0.0000 -89467.6137 -89467.6137 0.0000 -4246.4358 -4245.1245 373612.4489 -4246.4358 -4245.1245 PRESSURE: 1018 -4445.5 -18.9331 -56.0509 -18.9331 -4486.71 114.446 -56.0509 114.446 -3954.17 GPRESSURE: 1018 -4406.94 -22.1753 -55.5884 -24.2409 -4449.68 124.409 -44.2033 115.476 -3901.29 ENERGY: 1018 3066.4418 4019.8117 5700.5876 13.1543 -106071.4430 3847.0320 0.0000 0.0000 0.0000 -89424.4156 0.0000 -89424.4156 -89424.4156 0.0000 -4295.4646 -4252.6356 373612.4489 -4295.4646 -4252.6356 LINE MINIMIZER BRACKET: DX 0.000772213 0.00154443 DU -0.628412 43.1981 DUDX -10113.8 8893.5 47297.1 PRESSURE: 1019 -4389.61 -21.9636 -50.396 -21.9636 -4421.42 125.84 -50.396 125.84 -3906.99 GPRESSURE: 1019 -4393 -23.3252 -51.3849 -25.6632 -4428.32 133.896 -42.9182 123.572 -3909.52 ENERGY: 1019 3010.4388 3997.1830 5701.3919 12.8786 -106011.8888 3820.8795 0.0000 0.0000 0.0000 -89469.1171 0.0000 -89469.1171 -89469.1171 0.0000 -4239.3393 -4243.6136 373612.4489 -4239.3393 -4243.6136 LINE MINIMIZER BRACKET: DX 0.000418475 0.000353739 DU -2.13181 1.5034 DUDX -10113.8 175.503 8893.5 PRESSURE: 1020 -4388.86 -22.0198 -50.237 -22.0198 -4420.52 126.092 -50.237 126.092 -3906.49 GPRESSURE: 1020 -4392.71 -23.3556 -51.2601 -25.6997 -4427.93 134.095 -42.8589 123.74 -3909.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 3009.9189 3996.9025 5701.4203 12.8821 -106010.6147 3820.3820 0.0000 0.0000 0.0000 -89469.1089 0.0000 -89469.1089 -89469.1089 0.0000 -4238.6226 -4243.4618 373612.4489 -4238.6226 -4243.4618 LINE MINIMIZER BRACKET: DX 4.18475e-05 0.000353739 DU -0.00811696 1.5034 DUDX -854.794 175.503 8893.5 PRESSURE: 1021 -4389.42 -21.9923 -50.3463 -21.9923 -4421.21 125.906 -50.3463 125.906 -3906.87 GPRESSURE: 1021 -4392.92 -23.3465 -51.3432 -25.6866 -4428.23 133.95 -42.8916 123.619 -3909.57 ENERGY: 1021 3010.3125 3997.1155 5701.3986 12.8794 -106011.5838 3820.7610 0.0000 0.0000 0.0000 -89469.1167 0.0000 -89469.1167 -89469.1167 0.0000 -4239.1646 -4243.5750 373612.4489 -4239.1646 -4243.5750 LINE MINIMIZER BRACKET: DX 9.93908e-06 0.000353739 DU -0.000375247 1.5034 DUDX -69.1932 175.503 8893.5 PRESSURE: 1022 -4389.53 -21.9696 -50.374 -21.9696 -4421.33 125.867 -50.374 125.867 -3906.95 GPRESSURE: 1022 -4392.97 -23.3276 -51.3664 -25.6668 -4428.29 133.918 -42.9058 123.592 -3909.55 ENERGY: 1022 3010.3866 3997.1552 5701.3947 12.8789 -106011.7669 3820.8307 0.0000 0.0000 0.0000 -89469.1208 0.0000 -89469.1208 -89469.1208 0.0000 -4239.2711 -4243.6016 373612.4489 -4239.2711 -4243.6016 LINE MINIMIZER BRACKET: DX 5.84934e-06 4.08974e-06 DU -0.00412109 0.00374585 DUDX -69.1932 74.7557 175.503 PRESSURE: 1023 -4389.52 -21.9715 -50.3706 -21.9715 -4421.32 125.872 -50.3706 125.872 -3906.94 GPRESSURE: 1023 -4392.97 -23.3292 -51.3636 -25.6685 -4428.28 133.922 -42.9037 123.595 -3909.55 ENERGY: 1023 3010.3792 3997.1512 5701.3951 12.8790 -106011.7503 3820.8238 0.0000 0.0000 0.0000 -89469.1222 0.0000 -89469.1222 -89469.1222 0.0000 -4239.2622 -4243.6008 373612.4489 -4239.2622 -4243.6008 LINE MINIMIZER BRACKET: DX 5.2644e-06 5.84934e-07 DU -0.00548415 0.00136306 DUDX -69.1932 60.3638 74.7557 PRESSURE: 1024 -4389.51 -21.9722 -50.3676 -21.9722 -4421.31 125.876 -50.3676 125.876 -3906.94 GPRESSURE: 1024 -4392.96 -23.3294 -51.3611 -25.6688 -4428.28 133.925 -42.9021 123.598 -3909.56 ENERGY: 1024 3010.3725 3997.1476 5701.3954 12.8790 -106011.7347 3820.8175 0.0000 0.0000 0.0000 -89469.1226 0.0000 -89469.1226 -89469.1226 0.0000 -4239.2534 -4243.5992 373612.4489 -4239.2534 -4243.5992 LINE MINIMIZER BRACKET: DX 4.73796e-06 5.2644e-07 DU -0.00595344 0.000469288 DUDX -69.1932 47.3927 60.3638 PRESSURE: 1025 -4389.5 -21.9769 -50.3641 -21.9769 -4421.3 125.878 -50.3641 125.878 -3906.93 GPRESSURE: 1025 -4392.96 -23.3339 -51.3577 -25.673 -4428.28 133.927 -42.8996 123.599 -3909.56 ENERGY: 1025 3010.3665 3997.1444 5701.3957 12.8791 -106011.7189 3820.8118 0.0000 0.0000 0.0000 -89469.1214 0.0000 -89469.1214 -89469.1214 0.0000 -4239.2438 -4243.5961 373612.4489 -4239.2438 -4243.5961 LINE MINIMIZER BRACKET: DX 4.73796e-07 5.2644e-07 DU -0.00127599 0.000469288 DUDX 35.73 47.3927 60.3638 PRESSURE: 1026 -4389.51 -21.9722 -50.3676 -21.9722 -4421.31 125.876 -50.3676 125.876 -3906.94 GPRESSURE: 1026 -4392.96 -23.3294 -51.3611 -25.6688 -4428.28 133.925 -42.9021 123.598 -3909.56 ENERGY: 1026 3010.3725 3997.1476 5701.3954 12.8790 -106011.7347 3820.8175 0.0000 0.0000 0.0000 -89469.1226 0.0000 -89469.1226 -89469.1226 0.0000 -4239.2534 -4243.5992 373612.4489 -4239.2534 -4243.5992 LINE MINIMIZER REDUCING GRADIENT FROM 35483.4 TO 35.4834 PRESSURE: 1027 -4399.94 -19.5298 -49.0847 -19.5298 -4438.13 138.02 -49.0847 138.02 -3937.26 GPRESSURE: 1027 -4384.05 -21.225 -50.6266 -23.2015 -4423.79 141.076 -41.283 133.694 -3916.35 ENERGY: 1027 3013.9382 3997.8063 5700.5797 12.6398 -106041.3820 3830.8803 0.0000 0.0000 0.0000 -89485.5378 0.0000 -89485.5378 -89485.5378 0.0000 -4258.4432 -4241.3945 373612.4489 -4258.4432 -4241.3945 PRESSURE: 1028 -4418.58 -16.8496 -47.4975 -16.8496 -4463.75 150.314 -47.4975 150.314 -3977.16 GPRESSURE: 1028 -4375.03 -19.0973 -49.7521 -20.6828 -4419.92 148.213 -39.5298 143.765 -3923.88 ENERGY: 1028 3028.9155 4001.9344 5699.9723 12.6747 -106071.4150 3842.3004 0.0000 0.0000 0.0000 -89485.6177 0.0000 -89485.6177 -89485.6177 0.0000 -4286.4957 -4239.6071 373612.4489 -4286.4957 -4239.6071 PRESSURE: 1029 -4481.55 -10.3872 -43.6718 -10.3872 -4541.09 175.019 -43.6718 175.019 -4085.34 GPRESSURE: 1029 -4357.52 -14.3741 -47.6626 -15.1158 -4413.97 162.337 -35.7821 163.675 -3940.58 ENERGY: 1029 3093.5339 4020.6173 5699.3825 13.5716 -106132.9485 3869.4853 0.0000 0.0000 0.0000 -89436.3579 0.0000 -89436.3579 -89436.3579 0.0000 -4369.3223 -4237.3542 373612.4489 -4369.3223 -4237.3542 LINE MINIMIZER BRACKET: DX 0.000686141 0.00137228 DU -0.0799756 49.2598 DUDX -11937.1 11810.1 60240.7 PRESSURE: 1030 -4408.3 -18.2528 -48.3205 -18.2528 -4449.83 144.201 -48.3205 144.201 -3956.2 GPRESSURE: 1030 -4379.5 -20.199 -50.206 -21.9798 -4421.62 144.67 -40.4187 138.773 -3920.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 3020.0688 3999.4567 5700.2470 12.6231 -106056.4421 3836.4726 0.0000 0.0000 0.0000 -89487.5740 0.0000 -89487.5740 -89487.5740 0.0000 -4271.4449 -4240.3900 373612.4489 -4271.4449 -4240.3900 LINE MINIMIZER BRACKET: DX 0.000346423 0.000339718 DU -2.03623 1.95626 DUDX -11937.1 21.6912 11810.1 LINE MINIMIZER REDUCING GRADIENT FROM 32079.3 TO 32.0793 PRESSURE: 1031 -4420.42 -17.6199 -48.2387 -17.6199 -4464.73 137.49 -48.2387 137.49 -3953.28 GPRESSURE: 1031 -4385.57 -17.9685 -49.7439 -19.9937 -4429.57 136.241 -39.0824 133.58 -3922.96 ENERGY: 1031 3018.7798 3998.1173 5699.4904 12.6086 -106079.1319 3846.3087 0.0000 0.0000 0.0000 -89503.8271 0.0000 -89503.8271 -89503.8271 0.0000 -4279.4756 -4246.0318 373612.4489 -4279.4756 -4246.0318 PRESSURE: 1032 -4440.21 -16.9856 -47.848 -16.9856 -4487.27 130.961 -47.848 130.961 -3958.88 GPRESSURE: 1032 -4391.62 -15.9205 -49.0359 -18.1446 -4437.58 127.865 -37.5193 128.397 -3926.1 ENERGY: 1032 3026.8392 3999.9841 5698.9082 12.7698 -106102.1136 3857.3540 0.0000 0.0000 0.0000 -89506.2583 0.0000 -89506.2583 -89506.2583 0.0000 -4295.4526 -4251.7691 373612.4489 -4295.4526 -4251.7691 PRESSURE: 1033 -4503.77 -15.0467 -46.258 -15.0467 -4556 118.243 -46.258 118.243 -3995.22 GPRESSURE: 1033 -4404.48 -11.6757 -46.8471 -14.1897 -4454.72 111.223 -33.7053 118.048 -3932.58 ENERGY: 1033 3071.2359 4013.3879 5698.2596 13.6163 -106149.5267 3883.3141 0.0000 0.0000 0.0000 -89469.7129 0.0000 -89469.7129 -89469.7129 0.0000 -4351.6630 -4263.9282 373612.4489 -4351.6630 -4263.9282 LINE MINIMIZER BRACKET: DX 0.000715421 0.00143084 DU -2.43126 36.5454 DUDX -13055.4 6093.58 45064 PRESSURE: 1034 -4432.99 -17.2397 -48.0022 -17.2397 -4479.24 133.014 -48.0022 133.014 -3956.25 GPRESSURE: 1034 -4389.65 -16.6087 -49.2875 -18.7731 -4435.04 130.521 -38.0423 130.037 -3925.15 ENERGY: 1034 3023.2314 3999.0348 5699.0761 12.6990 -106094.7355 3853.6734 0.0000 0.0000 0.0000 -89507.0208 0.0000 -89507.0208 -89507.0208 0.0000 -4289.4924 -4249.9492 373612.4489 -4289.4924 -4249.9492 LINE MINIMIZER BRACKET: DX 0.00048578 0.000229641 DU -3.19376 0.762496 DUDX -13055.4 -71.8145 6093.58 PRESSURE: 1035 -4433.66 -17.2225 -47.9858 -17.2225 -4479.98 132.805 -47.9858 132.805 -3956.48 GPRESSURE: 1035 -4389.84 -16.5463 -49.261 -18.7174 -4435.27 130.254 -37.9878 129.871 -3925.25 ENERGY: 1035 3023.5487 3999.1148 5699.0585 12.7052 -106095.4628 3854.0356 0.0000 0.0000 0.0000 -89506.9999 0.0000 -89506.9999 -89506.9999 0.0000 -4290.0423 -4250.1218 373612.4489 -4290.0423 -4250.1218 LINE MINIMIZER BRACKET: DX 0.00048578 2.29641e-05 DU -3.19376 0.0209158 DUDX -13055.4 -71.8145 543.99 PRESSURE: 1036 -4433.06 -17.2379 -47.9989 -17.2379 -4479.31 132.992 -47.9989 132.992 -3956.27 GPRESSURE: 1036 -4389.68 -16.6023 -49.2832 -18.7675 -4435.06 130.493 -38.035 130.02 -3925.17 ENERGY: 1036 3023.2627 3999.0427 5699.0744 12.6996 -106094.8107 3853.7095 0.0000 0.0000 0.0000 -89507.0219 0.0000 -89507.0219 -89507.0219 0.0000 -4289.5496 -4249.9687 373612.4489 -4289.5496 -4249.9687 LINE MINIMIZER BRACKET: DX 2.29641e-06 2.06677e-05 DU -0.00106789 0.0219837 DUDX -71.8145 -10.2477 543.99 LINE MINIMIZER REDUCING GRADIENT FROM 30191.1 TO 30.1911 PRESSURE: 1037 -4404.17 -17.0346 -41.725 -17.0346 -4450.7 133.644 -41.725 133.644 -3937.99 GPRESSURE: 1037 -4378.98 -17.1665 -43.9561 -19.0048 -4418.95 132.511 -34.2294 132.926 -3921.53 ENERGY: 1037 3016.7191 3996.1734 5698.3781 12.6733 -106107.8065 3862.1209 0.0000 0.0000 0.0000 -89521.7418 0.0000 -89521.7418 -89521.7418 0.0000 -4264.2854 -4239.8212 373612.4489 -4264.2854 -4239.8212 PRESSURE: 1038 -4382.67 -16.2114 -35.4131 -16.2114 -4429.68 134.281 -35.4131 134.281 -3927.63 GPRESSURE: 1038 -4368.39 -17.4502 -38.4967 -18.9354 -4403.27 134.472 -30.3182 135.77 -3918.17 ENERGY: 1038 3020.4341 3996.2780 5697.8208 12.7980 -106121.1498 3871.6662 0.0000 0.0000 0.0000 -89522.1527 0.0000 -89522.1527 -89522.1527 0.0000 -4246.6607 -4229.9451 373612.4489 -4246.6607 -4229.9451 PRESSURE: 1039 -4362.46 -13.0824 -22.7358 -13.0824 -4410.58 135.684 -22.7358 135.684 -3930.84 GPRESSURE: 1039 -4348.01 -17.5146 -27.1928 -18.2402 -4373.5 138.536 -22.1697 141.613 -3912.29 ENERGY: 1039 3058.8101 4005.4390 5697.1220 13.5005 -106149.3127 3894.3596 0.0000 0.0000 0.0000 -89480.0815 0.0000 -89480.0815 -89480.0815 0.0000 -4234.6252 -4211.2686 373612.4489 -4234.6252 -4211.2686 LINE MINIMIZER BRACKET: DX 0.000724037 0.00144807 DU -0.410908 42.0712 DUDX -10580.5 9120.21 49047.5 PRESSURE: 1040 -4391.78 -16.6362 -38.381 -16.6362 -4438.62 133.989 -38.381 133.989 -3931.52 GPRESSURE: 1040 -4373.27 -17.3126 -41.077 -18.9688 -4410.59 133.562 -32.1645 134.443 -3919.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040 3017.4063 3995.8580 5698.0658 12.7205 -106114.7919 3867.0289 0.0000 0.0000 0.0000 -89523.7125 0.0000 -89523.7125 -89523.7125 0.0000 -4253.9726 -4234.5250 373612.4489 -4253.9726 -4234.5250 LINE MINIMIZER BRACKET: DX 0.000383226 0.000340811 DU -1.97073 1.55982 DUDX -10580.5 -169.115 9120.21 PRESSURE: 1041 -4390.81 -16.6151 -38.0867 -16.6151 -4437.66 134.023 -38.0867 134.023 -3931.06 GPRESSURE: 1041 -4372.8 -17.3463 -40.8239 -18.9849 -4409.85 133.659 -31.9815 134.582 -3919.57 ENERGY: 1041 3017.6066 3995.8703 5698.0399 12.7267 -106115.4347 3867.4810 0.0000 0.0000 0.0000 -89523.7102 0.0000 -89523.7102 -89523.7102 0.0000 -4253.1762 -4234.0747 373612.4489 -4253.1762 -4234.0747 LINE MINIMIZER BRACKET: DX 0.000383226 3.40811e-05 DU -1.97073 0.00228902 DUDX -10580.5 -169.115 758.254 PRESSURE: 1042 -4391.43 -16.6261 -38.2848 -16.6261 -4438.28 134.003 -38.2848 134.003 -3931.35 GPRESSURE: 1042 -4373.11 -17.3223 -40.9944 -18.9723 -4410.33 133.599 -32.1083 134.496 -3919.66 ENERGY: 1042 3017.4753 3995.8616 5698.0565 12.7227 -106115.0226 3867.1904 0.0000 0.0000 0.0000 -89523.7161 0.0000 -89523.7161 -89523.7161 0.0000 -4253.6865 -4234.3646 373612.4489 -4253.6865 -4234.3646 LINE MINIMIZER BRACKET: DX 1.21966e-05 2.18844e-05 DU -0.003616 0.00590501 DUDX -169.115 162.825 758.254 PRESSURE: 1043 -4391.49 -16.6257 -38.2996 -16.6257 -4438.34 133.998 -38.2996 133.998 -3931.37 GPRESSURE: 1043 -4373.13 -17.3183 -41.007 -18.9691 -4410.38 133.59 -32.1159 134.484 -3919.66 ENERGY: 1043 3017.4629 3995.8609 5698.0582 12.7223 -106114.9803 3867.1617 0.0000 0.0000 0.0000 -89523.7143 0.0000 -89523.7143 -89523.7143 0.0000 -4253.7355 -4234.3915 373612.4489 -4253.7355 -4234.3915 LINE MINIMIZER BRACKET: DX 2.1619e-06 2.18844e-05 DU -0.0017927 0.00590501 DUDX 104.004 162.825 758.254 PRESSURE: 1044 -4391.43 -16.6261 -38.2848 -16.6261 -4438.28 134.003 -38.2848 134.003 -3931.35 GPRESSURE: 1044 -4373.11 -17.3223 -40.9944 -18.9723 -4410.33 133.599 -32.1083 134.496 -3919.66 ENERGY: 1044 3017.4753 3995.8616 5698.0565 12.7227 -106115.0226 3867.1904 0.0000 0.0000 0.0000 -89523.7161 0.0000 -89523.7161 -89523.7161 0.0000 -4253.6865 -4234.3646 373612.4489 -4253.6865 -4234.3646 LINE MINIMIZER REDUCING GRADIENT FROM 30784 TO 30.784 PRESSURE: 1045 -4377.64 -17.49 -38.6087 -17.49 -4442.09 134.47 -38.6087 134.47 -3921.99 GPRESSURE: 1045 -4372.51 -18.4787 -40.8018 -19.3692 -4425.93 129.967 -34.7215 133.974 -3914.26 ENERGY: 1045 3014.0550 3995.0449 5697.3360 12.8452 -106133.9378 3875.9674 0.0000 0.0000 0.0000 -89538.6893 0.0000 -89538.6893 -89538.6893 0.0000 -4247.2430 -4237.5688 373612.4489 -4247.2430 -4237.5688 PRESSURE: 1046 -4371.41 -17.9827 -38.5914 -17.9827 -4453.84 135.221 -38.5914 135.221 -3920.47 GPRESSURE: 1046 -4372.03 -19.4905 -40.3127 -19.6256 -4442.12 126.388 -37.074 133.534 -3909.02 ENERGY: 1046 3019.9259 3997.0685 5696.7735 13.2207 -106153.2610 3885.8843 0.0000 0.0000 0.0000 -89540.3882 0.0000 -89540.3882 -89540.3882 0.0000 -4248.5723 -4241.0556 373612.4489 -4248.5723 -4241.0556 PRESSURE: 1047 -4381.67 -17.9808 -37.7535 -17.9808 -4501.28 137.375 -37.7535 137.375 -3941.11 GPRESSURE: 1047 -4371.32 -21.2109 -38.5428 -19.7954 -4476.64 119.393 -41.1041 132.895 -3899.06 ENERGY: 1047 3059.7217 4009.6629 5696.0979 14.7343 -106193.3992 3909.3411 0.0000 0.0000 0.0000 -89503.8413 0.0000 -89503.8413 -89503.8413 0.0000 -4274.6857 -4249.0050 373612.4489 -4274.6857 -4249.0050 LINE MINIMIZER BRACKET: DX 0.000703172 0.00140634 DU -1.69892 36.5468 DUDX -11965.9 6940.81 45298.1 PRESSURE: 1048 -4372.86 -17.8217 -38.6173 -17.8217 -4448.61 134.887 -38.6173 134.887 -3920.14 GPRESSURE: 1048 -4372.23 -19.1122 -40.5091 -19.5255 -4436.1 127.681 -36.215 133.661 -3910.96 ENERGY: 1048 3016.6631 3995.9863 5696.9640 13.0519 -106146.0767 3882.0702 0.0000 0.0000 0.0000 -89541.3412 0.0000 -89541.3412 -89541.3412 0.0000 -4247.2059 -4239.7612 373612.4489 -4247.2059 -4239.7612 LINE MINIMIZER BRACKET: DX 0.00044237 0.000260801 DU -2.65198 0.953062 DUDX -11965.9 -86.4729 6940.81 PRESSURE: 1049 -4372.67 -17.8385 -38.6108 -17.8385 -4449.1 134.912 -38.6108 134.912 -3920.11 GPRESSURE: 1049 -4372.2 -19.1517 -40.4845 -19.5346 -4436.7 127.544 -36.2965 133.641 -3910.75 ENERGY: 1049 3016.9317 3996.0769 5696.9440 13.0672 -106146.7884 3882.4444 0.0000 0.0000 0.0000 -89541.3242 0.0000 -89541.3242 -89541.3242 0.0000 -4247.2902 -4239.8835 373612.4489 -4247.2902 -4239.8835 LINE MINIMIZER BRACKET: DX 0.00044237 2.60801e-05 DU -2.65198 0.0169846 DUDX -11965.9 -86.4729 615.564 PRESSURE: 1050 -4372.84 -17.8213 -38.615 -17.8213 -4448.66 134.892 -38.615 134.892 -3920.14 GPRESSURE: 1050 -4372.22 -19.1143 -40.505 -19.5242 -4436.16 127.67 -36.2212 133.661 -3910.94 TIMING: 1050 CPU: 174.654, 0.15815/step Wall: 174.654, 0.15815/step, 0.129595 hours remaining, 2588.996094 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 3016.6894 3995.9952 5696.9620 13.0534 -106146.1487 3882.1076 0.0000 0.0000 0.0000 -89541.3412 0.0000 -89541.3412 -89541.3412 0.0000 -4247.2146 -4239.7743 373612.4489 -4247.2146 -4239.7743 LINE MINIMIZER BRACKET: DX 0.00044237 2.60801e-06 DU -2.65198 4.60038e-05 DUDX -11965.9 -86.4729 -16.287 PRESSURE: 1051 -4372.86 -17.8217 -38.6173 -17.8217 -4448.61 134.887 -38.6173 134.887 -3920.14 GPRESSURE: 1051 -4372.23 -19.1122 -40.5091 -19.5255 -4436.1 127.681 -36.215 133.661 -3910.96 ENERGY: 1051 3016.6631 3995.9863 5696.9640 13.0519 -106146.0767 3882.0702 0.0000 0.0000 0.0000 -89541.3412 0.0000 -89541.3412 -89541.3412 0.0000 -4247.2059 -4239.7612 373612.4489 -4247.2059 -4239.7612 LINE MINIMIZER REDUCING GRADIENT FROM 31825.9 TO 31.8259 PRESSURE: 1052 -4368.21 -19.1702 -36.0252 -19.1702 -4428.92 138.758 -36.0252 138.758 -3903.33 GPRESSURE: 1052 -4362.94 -20.9183 -36.221 -21.4493 -4418.29 129.125 -35.0901 138.405 -3894.9 ENERGY: 1052 3019.9047 3995.2556 5696.3764 13.0480 -106170.4533 3890.1079 0.0000 0.0000 0.0000 -89555.7607 0.0000 -89555.7607 -89555.7607 0.0000 -4233.4869 -4225.3789 373612.4489 -4233.4869 -4225.3789 PRESSURE: 1053 -4371.7 -20.0538 -33.0693 -20.0538 -4417.44 142.558 -33.0693 142.558 -3894.99 GPRESSURE: 1053 -4354.05 -22.5341 -31.6733 -23.1503 -4401.25 130.409 -33.7342 143.038 -3879.43 ENERGY: 1053 3033.5676 3997.8793 5695.9279 13.2278 -106195.3617 3899.3062 0.0000 0.0000 0.0000 -89555.4529 0.0000 -89555.4529 -89555.4529 0.0000 -4228.0447 -4211.5731 373612.4489 -4228.0447 -4211.5731 LINE MINIMIZER BRACKET: DX 0.00068508 0.00068508 DU -14.4195 0.307841 DUDX -31825.9 -10242.4 11449.7 PRESSURE: 1054 -4368.85 -19.6636 -34.6219 -19.6636 -4422.39 140.552 -34.6219 140.552 -3898.2 GPRESSURE: 1054 -4358.61 -21.7325 -34.0435 -22.3061 -4410.03 129.726 -34.4364 140.604 -3887.34 ENERGY: 1054 3025.1480 3996.0929 5696.1441 13.1113 -106182.2825 3894.3658 0.0000 0.0000 0.0000 -89557.4205 0.0000 -89557.4205 -89557.4205 0.0000 -4229.8134 -4218.6603 373612.4489 -4229.8134 -4218.6603 LINE MINIMIZER BRACKET: DX 0.000328144 0.000356936 DU -1.65977 1.96761 DUDX -10242.4 130.211 11449.7 PRESSURE: 1055 -4368.7 -19.6324 -34.7578 -19.6324 -4422.95 140.368 -34.7578 140.368 -3898.62 GPRESSURE: 1055 -4359.04 -21.6657 -34.2571 -22.2354 -4410.83 129.662 -34.4943 140.381 -3888.08 ENERGY: 1055 3024.5160 3995.9745 5696.1659 13.1031 -106181.0864 3893.9279 0.0000 0.0000 0.0000 -89557.3990 0.0000 -89557.3990 -89557.3990 0.0000 -4230.0875 -4219.3184 373612.4489 -4230.0875 -4219.3184 LINE MINIMIZER BRACKET: DX 3.28144e-05 0.000356936 DU -0.021425 1.96761 DUDX -908.273 130.211 11449.7 PRESSURE: 1056 -4368.84 -19.6566 -34.6318 -19.6566 -4422.46 140.534 -34.6318 140.534 -3898.25 GPRESSURE: 1056 -4358.66 -21.7214 -34.0614 -22.295 -4410.12 129.72 -34.4389 140.583 -3887.42 ENERGY: 1056 3025.0837 3996.0807 5696.1463 13.1105 -106182.1707 3894.3219 0.0000 0.0000 0.0000 -89557.4277 0.0000 -89557.4277 -89557.4277 0.0000 -4229.8481 -4218.7338 373612.4489 -4229.8481 -4218.7338 LINE MINIMIZER BRACKET: DX 2.9533e-05 3.28144e-06 DU -0.0286253 0.00720031 DUDX -908.273 26.3338 130.211 LINE MINIMIZER REDUCING GRADIENT FROM 28955.4 TO 28.9554 PRESSURE: 1057 -4365.27 -22.9512 -34.3401 -22.9512 -4420.09 136.586 -34.3401 136.586 -3896.23 GPRESSURE: 1057 -4353.88 -24.3553 -33.2206 -24.8827 -4409.52 127.29 -34.6949 138.243 -3885.94 ENERGY: 1057 3023.8746 3995.9289 5696.0445 12.9845 -106192.7124 3897.7454 0.0000 0.0000 0.0000 -89566.1345 0.0000 -89566.1345 -89566.1345 0.0000 -4227.1998 -4216.4491 373612.4489 -4227.1998 -4216.4491 PRESSURE: 1058 -4363.47 -26.2194 -34.013 -26.2194 -4419.58 132.547 -34.013 132.547 -3895.86 GPRESSURE: 1058 -4349.09 -27.0229 -32.3412 -27.4949 -4409.08 124.761 -34.9225 135.794 -3884.29 ENERGY: 1058 3024.9630 3996.4184 5695.9786 12.9104 -106203.2469 3901.4232 0.0000 0.0000 0.0000 -89571.5533 0.0000 -89571.5533 -89571.5533 0.0000 -4226.3053 -4214.1543 373612.4489 -4226.3053 -4214.1543 PRESSURE: 1059 -4365.6 -32.7409 -33.1338 -32.7409 -4424.08 124.48 -33.1338 124.48 -3901.07 GPRESSURE: 1059 -4339.95 -32.5206 -30.3381 -32.8645 -4408.6 119.698 -35.1417 130.896 -3881.44 ENERGY: 1059 3034.0330 3999.3248 5695.9528 12.9189 -106224.7670 3909.5622 0.0000 0.0000 0.0000 -89572.9752 0.0000 -89572.9752 -89572.9752 0.0000 -4230.2509 -4209.9952 373612.4489 -4230.2509 -4209.9952 PRESSURE: 1060 -4391.69 -44.6833 -31.0955 -44.6833 -4454.64 108.108 -31.0955 108.108 -3934.06 GPRESSURE: 1060 -4322.27 -43.1374 -25.929 -43.1763 -4408.84 109.337 -35.2119 120.872 -3876.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 3079.8575 4012.8838 5696.3115 13.5699 -106268.8096 3929.1328 0.0000 0.0000 0.0000 -89537.0542 0.0000 -89537.0542 -89537.0542 0.0000 -4260.1340 -4202.4643 373612.4489 -4260.1340 -4202.4643 LINE MINIMIZER BRACKET: DX 0.000706706 0.00141341 DU -1.42194 35.921 DUDX -10943.3 7145.26 43767.6 PRESSURE: 1061 -4363.91 -30.227 -33.4838 -30.227 -4421.46 127.648 -33.4838 127.648 -3898.22 GPRESSURE: 1061 -4343.49 -30.3802 -31.1293 -30.7748 -4408.74 121.694 -35.069 132.831 -3882.61 ENERGY: 1061 3029.4005 3997.8848 5695.9462 12.8907 -106216.3604 3906.2607 0.0000 0.0000 0.0000 -89573.9775 0.0000 -89573.9775 -89573.9775 0.0000 -4227.8662 -4211.6126 373612.4489 -4227.8662 -4211.6126 LINE MINIMIZER BRACKET: DX 0.000430992 0.000275714 DU -2.42424 1.0023 DUDX -10943.3 75.447 7145.26 PRESSURE: 1062 -4363.69 -29.8503 -33.5475 -29.8503 -4421.12 128.134 -33.5475 128.134 -3897.84 GPRESSURE: 1062 -4343.99 -30.0627 -31.2619 -30.4665 -4408.73 121.998 -35.0631 133.124 -3882.75 ENERGY: 1062 3028.8029 3997.6951 5695.9471 12.8891 -106215.0050 3905.7593 0.0000 0.0000 0.0000 -89573.9114 0.0000 -89573.9114 -89573.9114 0.0000 -4227.5471 -4211.8231 373612.4489 -4227.5471 -4211.8231 LINE MINIMIZER BRACKET: DX 4.30992e-05 0.000275714 DU -0.0660717 1.0023 DUDX -1028 75.447 7145.26 PRESSURE: 1063 -4363.9 -30.1888 -33.4882 -30.1888 -4421.43 127.692 -33.4882 127.692 -3898.18 GPRESSURE: 1063 -4343.55 -30.3485 -31.1398 -30.7433 -4408.74 121.72 -35.0663 132.855 -3882.62 ENERGY: 1063 3029.3392 3997.8654 5695.9463 12.8905 -106216.2295 3906.2104 0.0000 0.0000 0.0000 -89573.9778 0.0000 -89573.9778 -89573.9778 0.0000 -4227.8380 -4211.6386 373612.4489 -4227.8380 -4211.6386 LINE MINIMIZER BRACKET: DX 3.87893e-05 4.30992e-06 DU -0.0663867 0.000314938 DUDX -1028 -34.8991 75.447 PRESSURE: 1064 -4363.9 -30.1925 -33.4876 -30.1925 -4421.44 127.685 -33.4876 127.685 -3898.19 GPRESSURE: 1064 -4343.54 -30.3512 -31.1381 -30.7461 -4408.74 121.716 -35.0668 132.852 -3882.62 ENERGY: 1064 3029.3490 3997.8685 5695.9463 12.8905 -106216.2509 3906.2185 0.0000 0.0000 0.0000 -89573.9780 0.0000 -89573.9780 -89573.9780 0.0000 -4227.8427 -4211.6346 373612.4489 -4227.8427 -4211.6346 LINE MINIMIZER BRACKET: DX 6.96535e-07 3.61339e-06 DU -0.000180222 0.00049516 DUDX -34.8991 -17.0862 75.447 LINE MINIMIZER REDUCING GRADIENT FROM 30543.5 TO 30.5435 PRESSURE: 1065 -4352.53 -31.905 -35.4342 -31.905 -4403.4 133.202 -35.4342 133.202 -3878.92 GPRESSURE: 1065 -4341.46 -29.7284 -33.7598 -30.0763 -4401.71 125.916 -38.6035 136.415 -3869.82 ENERGY: 1065 3023.0194 3997.1016 5695.7439 12.6893 -106230.0483 3912.9259 0.0000 0.0000 0.0000 -89588.5682 0.0000 -89588.5682 -89588.5682 0.0000 -4211.6173 -4204.3309 373612.4489 -4211.6173 -4204.3309 PRESSURE: 1066 -4348.61 -33.2866 -37.3239 -33.2866 -4393.16 138.632 -37.3239 138.632 -3867.3 GPRESSURE: 1066 -4339.64 -28.9706 -36.3119 -29.2647 -4395.22 129.98 -42.1327 139.839 -3857.22 ENERGY: 1066 3024.8578 3999.2434 5695.6984 12.7043 -106244.2621 3920.7019 0.0000 0.0000 0.0000 -89591.0564 0.0000 -89591.0564 -89591.0564 0.0000 -4203.0240 -4197.3592 373612.4489 -4203.0240 -4197.3592 PRESSURE: 1067 -4362.71 -35.2258 -40.5286 -35.2258 -4395.8 149.085 -40.5286 149.085 -3866.84 GPRESSURE: 1067 -4336.38 -27.2465 -40.7424 -27.4109 -4383.67 137.686 -48.6616 146.238 -3832.18 ENERGY: 1067 3053.0625 4012.2863 5696.0754 13.3858 -106273.8088 3939.6493 0.0000 0.0000 0.0000 -89559.3495 0.0000 -89559.3495 -89559.3495 0.0000 -4208.4516 -4184.0789 373612.4489 -4208.4516 -4184.0789 LINE MINIMIZER BRACKET: DX 0.000677337 0.00135467 DU -2.48818 31.7069 DUDX -12642.5 5306.65 41586.8 PRESSURE: 1068 -4349.03 -32.9063 -36.7469 -32.9063 -4395.39 136.976 -36.7469 136.976 -3870 GPRESSURE: 1068 -4340.19 -29.1987 -35.5396 -29.513 -4397.09 128.734 -41.0656 138.779 -3860.99 ENERGY: 1068 3023.4652 3998.3074 5695.6956 12.6773 -106240.0519 3918.2905 0.0000 0.0000 0.0000 -89591.6159 0.0000 -89591.6159 -89591.6159 0.0000 -4204.8047 -4199.4234 373612.4489 -4204.8047 -4199.4234 LINE MINIMIZER BRACKET: DX 0.000477207 0.00020013 DU -3.04772 0.559544 DUDX -12642.5 -5.40271 5306.65 LINE MINIMIZER REDUCING GRADIENT FROM 29227.8 TO 29.2278 PRESSURE: 1069 -4346.78 -35.7627 -36.0988 -35.7627 -4398.58 134.995 -36.0988 134.995 -3857.99 GPRESSURE: 1069 -4343.46 -33.904 -36.1456 -34.7453 -4406.12 127.376 -42.7861 138.823 -3861.91 ENERGY: 1069 3019.7477 3997.1851 5695.0817 12.5195 -106255.4096 3924.8107 0.0000 0.0000 0.0000 -89606.0649 0.0000 -89606.0649 -89606.0649 0.0000 -4201.1150 -4203.8344 373612.4489 -4201.1150 -4203.8344 PRESSURE: 1070 -4351.77 -38.2959 -35.3583 -38.2959 -4408.66 132.99 -35.3583 132.99 -3853.25 GPRESSURE: 1070 -4346.87 -38.492 -36.6103 -39.8622 -4415.22 125.915 -44.3548 138.784 -3863.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 3023.7175 3998.4169 5694.5961 12.5249 -106271.1077 3932.3549 0.0000 0.0000 0.0000 -89609.4974 0.0000 -89609.4974 -89609.4974 0.0000 -4204.5611 -4208.3702 373612.4489 -4204.5611 -4208.3702 PRESSURE: 1071 -4383.55 -42.358 -33.9883 -42.358 -4449.57 129.088 -33.9883 129.088 -3864.64 GPRESSURE: 1071 -4354.18 -47.3692 -37.4626 -49.7344 -4433.66 122.945 -47.3996 138.714 -3864.68 ENERGY: 1071 3054.8329 4007.9436 5694.0081 13.0223 -106303.4029 3950.7142 0.0000 0.0000 0.0000 -89582.8818 0.0000 -89582.8818 -89582.8818 0.0000 -4232.5874 -4217.5056 373612.4489 -4232.5874 -4217.5056 LINE MINIMIZER BRACKET: DX 0.000683558 0.00136712 DU -3.43252 26.6156 DUDX -13131.5 3036.25 35804 PRESSURE: 1072 -4350.28 -37.8449 -35.5203 -37.8449 -4406.23 133.412 -35.5203 133.412 -3853.54 GPRESSURE: 1072 -4346.22 -37.6361 -36.5474 -38.9075 -4413.5 126.239 -44.0876 138.839 -3862.75 ENERGY: 1072 3022.3813 3998.0048 5694.6778 12.5115 -106268.1071 3930.8531 0.0000 0.0000 0.0000 -89609.6786 0.0000 -89609.6786 -89609.6786 0.0000 -4203.3503 -4207.4917 373612.4489 -4203.3503 -4207.4917 LINE MINIMIZER BRACKET: DX 0.000554772 0.000128785 DU -3.61372 0.181204 DUDX -13131.5 -17.9633 3036.25 LINE MINIMIZER REDUCING GRADIENT FROM 29186.5 TO 29.1865 PRESSURE: 1073 -4367.87 -32.6248 -37.2797 -32.6248 -4420.25 126.755 -37.2797 126.755 -3882.65 GPRESSURE: 1073 -4351.82 -32.714 -36.1142 -34.8025 -4413.93 123.505 -44.4163 136.69 -3878.75 ENERGY: 1073 3023.6165 3999.2277 5693.9305 12.4753 -106290.4419 3937.7956 0.0000 0.0000 0.0000 -89623.3962 0.0000 -89623.3962 -89623.3962 0.0000 -4223.5913 -4214.8329 373612.4489 -4223.5913 -4214.8329 PRESSURE: 1074 -4392.58 -27.2177 -39.2409 -27.2177 -4441.11 120.067 -39.2409 120.067 -3918.97 GPRESSURE: 1074 -4357.73 -27.7416 -35.8173 -30.6341 -4414.52 120.762 -44.8553 134.508 -3895.03 ENERGY: 1074 3033.5066 4002.7668 5693.3173 12.6101 -106313.0633 3945.7560 0.0000 0.0000 0.0000 -89625.1064 0.0000 -89625.1064 -89625.1064 0.0000 -4250.8877 -4222.4252 373612.4489 -4250.8877 -4222.4252 PRESSURE: 1075 -4463.17 -15.6216 -43.2395 -15.6216 -4503.67 106.164 -43.2395 106.164 -4013.46 GPRESSURE: 1075 -4370.36 -17.524 -34.9908 -21.893 -4416.41 114.91 -45.4637 129.699 -3928.53 ENERGY: 1075 3079.4605 4016.7992 5692.4926 13.3872 -106359.4179 3964.9183 0.0000 0.0000 0.0000 -89592.3602 0.0000 -89592.3602 -89592.3602 0.0000 -4326.7667 -4238.4339 373612.4489 -4326.7667 -4238.4339 LINE MINIMIZER BRACKET: DX 0.000674051 0.0013481 DU -1.71018 32.7462 DUDX -11533.4 6229.77 42280.5 PRESSURE: 1076 -4382.98 -29.1455 -38.5084 -29.1455 -4432.86 122.49 -38.5084 122.49 -3905.2 GPRESSURE: 1076 -4355.59 -29.4988 -35.8957 -32.108 -4414.24 121.78 -44.6754 135.329 -3889.17 ENERGY: 1076 3028.9991 4001.2440 5693.5198 12.5427 -106304.9561 3942.8084 0.0000 0.0000 0.0000 -89625.8421 0.0000 -89625.8421 -89625.8421 0.0000 -4240.3452 -4219.6648 373612.4489 -4240.3452 -4219.6648 LINE MINIMIZER BRACKET: DX 0.000434561 0.00023949 DU -2.44583 0.735649 DUDX -11533.4 -97.1384 6229.77 PRESSURE: 1077 -4383.9 -28.9645 -38.5852 -28.9645 -4433.64 122.237 -38.5852 122.237 -3906.52 GPRESSURE: 1077 -4355.8 -29.3342 -35.8923 -31.9712 -4414.26 121.667 -44.6974 135.237 -3889.74 ENERGY: 1077 3029.4006 4001.3831 5693.4988 12.5485 -106305.7590 3943.0972 0.0000 0.0000 0.0000 -89625.8309 0.0000 -89625.8309 -89625.8309 0.0000 -4241.3531 -4219.9327 373612.4489 -4241.3531 -4219.9327 LINE MINIMIZER BRACKET: DX 0.000434561 2.3949e-05 DU -2.44583 0.0111944 DUDX -11533.4 -97.1384 535.105 PRESSURE: 1078 -4383.07 -29.1326 -38.5205 -29.1326 -4432.94 122.464 -38.5205 122.464 -3905.34 GPRESSURE: 1078 -4355.61 -29.4882 -35.8998 -32.0993 -4414.25 121.768 -44.6816 135.319 -3889.24 ENERGY: 1078 3029.0388 4001.2578 5693.5177 12.5433 -106305.0429 3942.8372 0.0000 0.0000 0.0000 -89625.8481 0.0000 -89625.8481 -89625.8481 0.0000 -4240.4524 -4219.6982 373612.4489 -4240.4524 -4219.6982 LINE MINIMIZER BRACKET: DX 2.3949e-06 2.15541e-05 DU -0.00607373 0.0172681 DUDX -97.1384 -33.9323 535.105 PRESSURE: 1079 -4383.15 -29.1118 -38.528 -29.1118 -4433.02 122.437 -38.528 122.437 -3905.45 GPRESSURE: 1079 -4355.62 -29.4687 -35.9003 -32.0824 -4414.25 121.754 -44.6841 135.307 -3889.28 ENERGY: 1079 3029.0746 4001.2702 5693.5158 12.5438 -106305.1122 3942.8632 0.0000 0.0000 0.0000 -89625.8447 0.0000 -89625.8447 -89625.8447 0.0000 -4240.5397 -4219.7193 373612.4489 -4240.5397 -4219.7193 LINE MINIMIZER BRACKET: DX 2.3949e-06 2.15541e-06 DU -0.00607373 0.00347337 DUDX -97.1384 -33.9323 23.0009 LINE MINIMIZER REDUCING GRADIENT FROM 31241.3 TO 31.2413 PRESSURE: 1080 -4393.84 -40.2504 -41.235 -40.2504 -4442.44 124.404 -41.235 124.404 -3900.85 GPRESSURE: 1080 -4356.98 -38.0827 -35.9835 -41.8797 -4413.52 122.193 -43.6475 134.953 -3870.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080 3029.7353 4001.5931 5692.6464 12.5365 -106326.1271 3950.1568 0.0000 0.0000 0.0000 -89639.4589 0.0000 -89639.4589 -89639.4589 0.0000 -4245.7112 -4213.7746 373612.4489 -4245.7112 -4213.7746 PRESSURE: 1081 -4412.18 -51.1372 -43.748 -51.1372 -4459.29 126.294 -43.748 126.294 -3903.85 GPRESSURE: 1081 -4358.81 -46.6915 -35.8292 -51.6531 -4413.14 122.58 -42.383 134.523 -3852.53 ENERGY: 1081 3039.8304 4004.3819 5691.9464 12.7616 -106347.4352 3958.5166 0.0000 0.0000 0.0000 -89639.9983 0.0000 -89639.9983 -89639.9983 0.0000 -4258.4368 -4208.1606 373612.4489 -4258.4368 -4208.1606 PRESSURE: 1082 -4471.36 -72.1393 -48.5933 -72.1393 -4515.74 129.769 -48.5933 129.769 -3933.12 GPRESSURE: 1082 -4363.57 -63.9576 -35.1379 -71.1627 -4413.8 123.203 -39.5009 133.45 -3816.82 ENERGY: 1082 3088.5680 4017.3477 5691.0521 13.8937 -106391.2712 3978.6452 0.0000 0.0000 0.0000 -89601.7647 0.0000 -89601.7647 -89601.7647 0.0000 -4306.7417 -4198.0597 373612.4489 -4306.7417 -4198.0597 LINE MINIMIZER BRACKET: DX 0.00064296 0.00128592 DU -0.539353 38.2336 DUDX -11086 9196.57 50339 PRESSURE: 1083 -4402.84 -46.1511 -42.6318 -46.1511 -4450.63 125.511 -42.6318 125.511 -3901.53 GPRESSURE: 1083 -4357.92 -42.7204 -35.9428 -47.1522 -4413.26 122.478 -43.0114 134.801 -3860.89 ENERGY: 1083 3034.0310 4002.7982 5692.2459 12.6298 -106337.6302 3954.5506 0.0000 0.0000 0.0000 -89641.3746 0.0000 -89641.3746 -89641.3746 0.0000 -4251.6653 -4210.6912 373612.4489 -4251.6653 -4210.6912 LINE MINIMIZER BRACKET: DX 0.000348353 0.000294608 DU -1.91569 1.37634 DUDX -11086 -115.171 9196.57 PRESSURE: 1084 -4403.68 -46.659 -42.7486 -46.659 -4451.43 125.601 -42.7486 125.601 -3901.7 GPRESSURE: 1084 -4357.99 -43.1244 -35.9358 -47.608 -4413.26 122.5 -42.9545 134.785 -3860.07 ENERGY: 1084 3034.5215 4002.9333 5692.2143 12.6408 -106338.6084 3954.9368 0.0000 0.0000 0.0000 -89641.3616 0.0000 -89641.3616 -89641.3616 0.0000 -4252.2719 -4210.4368 373612.4489 -4252.2719 -4210.4368 LINE MINIMIZER BRACKET: DX 0.000348353 2.94608e-05 DU -1.91569 0.0130412 DUDX -11086 -115.171 814.415 PRESSURE: 1085 -4402.92 -46.2002 -42.6425 -46.2002 -4450.71 125.521 -42.6425 125.521 -3901.55 GPRESSURE: 1085 -4357.92 -42.7587 -35.9411 -47.1962 -4413.26 122.481 -43.0042 134.8 -3860.81 ENERGY: 1085 3034.0808 4002.8119 5692.2426 12.6310 -106337.7305 3954.5904 0.0000 0.0000 0.0000 -89641.3740 0.0000 -89641.3740 -89641.3740 0.0000 -4251.7266 -4210.6645 373612.4489 -4251.7266 -4210.6645 LINE MINIMIZER BRACKET: DX 0.000348353 3.04125e-06 DU -1.91569 0.00066727 DUDX -11086 -115.171 -19.2723 PRESSURE: 1086 -4402.84 -46.1511 -42.6318 -46.1511 -4450.63 125.511 -42.6318 125.511 -3901.53 GPRESSURE: 1086 -4357.92 -42.7204 -35.9428 -47.1522 -4413.26 122.478 -43.0114 134.801 -3860.89 ENERGY: 1086 3034.0310 4002.7982 5692.2459 12.6298 -106337.6302 3954.5506 0.0000 0.0000 0.0000 -89641.3746 0.0000 -89641.3746 -89641.3746 0.0000 -4251.6653 -4210.6912 373612.4489 -4251.6653 -4210.6912 LINE MINIMIZER REDUCING GRADIENT FROM 29264.1 TO 29.2641 PRESSURE: 1087 -4390.5 -45.1869 -42.1824 -45.1869 -4436.51 125.243 -42.1824 125.243 -3893.04 GPRESSURE: 1087 -4355.43 -40.4297 -35.6004 -44.9283 -4409.46 118.843 -40.175 129.677 -3862.66 ENERGY: 1087 3027.8197 4002.0641 5691.3102 12.7015 -106350.4678 3961.2492 0.0000 0.0000 0.0000 -89655.3232 0.0000 -89655.3232 -89655.3232 0.0000 -4240.0184 -4209.1822 373612.4489 -4240.0184 -4209.1822 PRESSURE: 1088 -4385.22 -43.9577 -41.6564 -43.9577 -4429.42 124.899 -41.6564 124.899 -3891.51 GPRESSURE: 1088 -4353.21 -38.108 -35.1292 -42.6859 -4406.12 115.107 -37.2224 124.465 -3864.49 ENERGY: 1088 3028.6470 4003.7005 5690.5083 12.9355 -106363.7945 3968.9675 0.0000 0.0000 0.0000 -89659.0357 0.0000 -89659.0357 -89659.0357 0.0000 -4235.3828 -4207.9414 373612.4489 -4235.3828 -4207.9414 PRESSURE: 1089 -4395.76 -40.6494 -40.2392 -40.6494 -4435.43 123.393 -40.2392 123.393 -3908.76 GPRESSURE: 1089 -4349.62 -33.3948 -33.6671 -38.1019 -4399.86 106.798 -30.7319 113.206 -3867.73 ENERGY: 1089 3051.4513 4014.1026 5689.3117 13.8928 -106391.5976 3987.6639 0.0000 0.0000 0.0000 -89635.1753 0.0000 -89635.1753 -89635.1753 0.0000 -4246.6497 -4205.7368 373612.4489 -4246.6497 -4205.7368 LINE MINIMIZER BRACKET: DX 0.000658263 0.00131653 DU -3.71249 23.8604 DUDX -13521.7 2279.74 34250.5 PRESSURE: 1090 -4385.55 -44.1299 -41.7005 -44.1299 -4430.06 124.971 -41.7005 124.971 -3891.27 GPRESSURE: 1090 -4353.51 -38.4253 -35.1699 -42.9888 -4406.62 115.667 -37.62 125.24 -3864.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 3028.0945 4003.3188 5690.6154 12.8918 -106361.8530 3967.7919 0.0000 0.0000 0.0000 -89659.1406 0.0000 -89659.1406 -89659.1406 0.0000 -4235.6267 -4208.1110 373612.4489 -4235.6267 -4208.1110 LINE MINIMIZER BRACKET: DX 0.000563519 9.47444e-05 DU -3.81735 0.104868 DUDX -13521.7 0.21126 2279.74 LINE MINIMIZER REDUCING GRADIENT FROM 29692 TO 29.692 PRESSURE: 1091 -4366.71 -47.4489 -42.0243 -47.4489 -4395.93 125.036 -42.0243 125.036 -3887.9 GPRESSURE: 1091 -4347.71 -43.9595 -38.7494 -48.1744 -4386.36 119.564 -40.3093 126.641 -3874.07 ENERGY: 1091 3025.4666 4001.7055 5689.7130 12.7134 -106377.4118 3975.2228 0.0000 0.0000 0.0000 -89672.5905 0.0000 -89672.5905 -89672.5905 0.0000 -4216.8434 -4202.7096 373612.4489 -4216.8434 -4202.7096 PRESSURE: 1092 -4354.84 -50.6219 -42.0511 -50.6219 -4368.96 125.18 -42.0511 125.18 -3891.76 GPRESSURE: 1092 -4342.19 -49.4825 -41.9631 -53.3521 -4366.6 123.453 -42.6347 128.049 -3884.27 ENERGY: 1092 3030.9231 4002.4436 5688.9179 12.6265 -106393.4049 3983.6557 0.0000 0.0000 0.0000 -89674.8380 0.0000 -89674.8380 -89674.8380 0.0000 -4205.1880 -4197.6850 373612.4489 -4205.1880 -4197.6850 PRESSURE: 1093 -4351.87 -56.2962 -42.1336 -56.2962 -4335.79 125.346 -42.1336 125.346 -3921.03 GPRESSURE: 1093 -4332.02 -60.3025 -48.1097 -63.5095 -4327.79 130.877 -47.0631 130.493 -3905.36 ENERGY: 1093 3066.1725 4010.9804 5687.6540 12.7297 -106426.4967 4003.7209 0.0000 0.0000 0.0000 -89645.2393 0.0000 -89645.2393 -89645.2393 0.0000 -4202.8976 -4188.3909 373612.4489 -4202.8976 -4188.3909 LINE MINIMIZER BRACKET: DX 0.000643087 0.00128617 DU -2.24747 29.5987 DUDX -12168.9 5431.58 41035.2 PRESSURE: 1094 -4357.75 -49.6769 -42.0186 -49.6769 -4376.5 125.138 -42.0186 125.138 -3889.77 GPRESSURE: 1094 -4343.87 -47.8077 -40.97 -51.7791 -4372.65 122.283 -41.9092 127.632 -3881.08 ENERGY: 1094 3028.4069 4001.9701 5689.1483 12.6432 -106388.5167 3980.9813 0.0000 0.0000 0.0000 -89675.3668 0.0000 -89675.3668 -89675.3668 0.0000 -4208.0065 -4199.1979 373612.4489 -4208.0065 -4199.1979 LINE MINIMIZER BRACKET: DX 0.000447433 0.000195655 DU -2.77627 0.528805 DUDX -12168.9 66.3668 5431.58 PRESSURE: 1095 -4358.49 -49.4803 -42.034 -49.4803 -4378.27 125.12 -42.034 125.12 -3889.43 GPRESSURE: 1095 -4344.24 -47.4447 -40.7638 -51.4425 -4373.99 122.004 -41.7656 127.525 -3880.38 ENERGY: 1095 3027.9367 4001.8924 5689.2025 12.6482 -106387.3917 3980.3832 0.0000 0.0000 0.0000 -89675.3287 0.0000 -89675.3287 -89675.3287 0.0000 -4208.7302 -4199.5365 373612.4489 -4208.7302 -4199.5365 LINE MINIMIZER BRACKET: DX 4.47433e-05 0.000195655 DU -0.0381095 0.528805 DUDX -1159.26 66.3668 5431.58 PRESSURE: 1096 -4357.82 -49.6545 -42.0187 -49.6545 -4376.67 125.132 -42.0187 125.132 -3889.73 GPRESSURE: 1096 -4343.91 -47.768 -40.9481 -51.7427 -4372.78 122.251 -41.8933 127.616 -3881.01 ENERGY: 1096 3028.3581 4001.9618 5689.1537 12.6437 -106388.4021 3980.9212 0.0000 0.0000 0.0000 -89675.3635 0.0000 -89675.3635 -89675.3635 0.0000 -4208.0753 -4199.2298 373612.4489 -4208.0753 -4199.2298 LINE MINIMIZER BRACKET: DX 4.47433e-06 0.000195655 DU -0.00331059 0.528805 DUDX -56.306 66.3668 5431.58 PRESSURE: 1097 -4357.76 -49.6736 -42.0182 -49.6736 -4376.52 125.138 -42.0182 125.138 -3889.76 GPRESSURE: 1097 -4343.87 -47.8027 -40.9674 -51.7746 -4372.66 122.279 -41.9072 127.63 -3881.07 ENERGY: 1097 3028.4020 4001.9693 5689.1489 12.6433 -106388.5052 3980.9753 0.0000 0.0000 0.0000 -89675.3665 0.0000 -89675.3665 -89675.3665 0.0000 -4208.0134 -4199.2011 373612.4489 -4208.0134 -4199.2011 LINE MINIMIZER BRACKET: DX 4.47433e-07 0.000195655 DU -0.000278225 0.528805 DUDX 54.1388 66.3668 5431.58 PRESSURE: 1098 -4357.75 -49.6769 -42.0186 -49.6769 -4376.5 125.138 -42.0186 125.138 -3889.77 GPRESSURE: 1098 -4343.87 -47.8077 -40.97 -51.7791 -4372.65 122.283 -41.9092 127.632 -3881.08 ENERGY: 1098 3028.4069 4001.9701 5689.1483 12.6432 -106388.5167 3980.9813 0.0000 0.0000 0.0000 -89675.3668 0.0000 -89675.3668 -89675.3668 0.0000 -4208.0065 -4199.1979 373612.4489 -4208.0065 -4199.1979 LINE MINIMIZER REDUCING GRADIENT FROM 31101 TO 31.101 PRESSURE: 1099 -4348.82 -53.0586 -42.2491 -53.0586 -4383.79 122.302 -42.2491 122.302 -3870.42 GPRESSURE: 1099 -4338.54 -51.8707 -44.3939 -56.2606 -4383.57 123.087 -44.7367 126.675 -3861.88 ENERGY: 1099 3030.4506 4001.1852 5688.3769 12.2471 -106411.1573 3989.4070 0.0000 0.0000 0.0000 -89689.4904 0.0000 -89689.4904 -89689.4904 0.0000 -4201.0134 -4194.6631 373612.4489 -4201.0134 -4194.6631 PRESSURE: 1100 -4346.99 -56.2725 -42.771 -56.2725 -4398.3 119.366 -42.771 119.366 -3858.22 GPRESSURE: 1100 -4333.32 -55.9076 -47.8371 -60.702 -4394.77 123.765 -47.5841 125.583 -3842.62 TIMING: 1100 CPU: 182.48, 0.156516/step Wall: 182.48, 0.156516/step, 0.126083 hours remaining, 2588.460938 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: 1100 3040.1236 4002.4756 5687.7444 12.0320 -106434.1135 3998.8835 0.0000 0.0000 0.0000 -89692.8543 0.0000 -89692.8543 -89692.8543 0.0000 -4201.1718 -4190.2371 373612.4489 -4201.1718 -4190.2371 PRESSURE: 1101 -4364.29 -61.8001 -44.074 -61.8001 -4448.51 113.325 -44.074 113.325 -3855.46 GPRESSURE: 1101 -4323 -63.5222 -54.118 -69.132 -4417.46 124.801 -52.6704 123.133 -3804.03 ENERGY: 1101 3082.5665 4011.2795 5686.8611 12.1437 -106480.9594 4021.2036 0.0000 0.0000 0.0000 -89666.9051 0.0000 -89666.9051 -89666.9051 0.0000 -4222.7552 -4181.4987 373612.4489 -4222.7552 -4181.4987 LINE MINIMIZER BRACKET: DX 0.000620717 0.00124143 DU -3.36383 25.9492 DUDX -13926.2 3363.78 38479.1 PRESSURE: 1102 -4346.78 -55.6441 -42.6458 -55.6441 -4394.94 119.919 -42.6458 119.919 -3859.96 GPRESSURE: 1102 -4334.3 -55.1122 -47.1751 -59.8283 -4392.58 123.627 -47.0344 125.784 -3846.26 ENERGY: 1102 3037.6789 4002.0679 5687.8553 12.0592 -106429.6649 3996.9852 0.0000 0.0000 0.0000 -89693.0185 0.0000 -89693.0185 -89693.0185 0.0000 -4200.5606 -4191.0467 373612.4489 -4200.5606 -4191.0467 LINE MINIMIZER BRACKET: DX 0.000501854 0.000118863 DU -3.52805 0.164215 DUDX -13926.2 41.8717 3363.78 PRESSURE: 1103 -4346.82 -55.3879 -42.5875 -55.3879 -4393.66 120.136 -42.5875 120.136 -3860.84 GPRESSURE: 1103 -4334.77 -54.7873 -46.888 -59.4694 -4391.71 123.551 -46.7936 125.853 -3847.88 ENERGY: 1103 3036.7311 4001.9186 5687.9035 12.0727 -106427.8487 3996.1957 0.0000 0.0000 0.0000 -89693.0271 0.0000 -89693.0271 -89693.0271 0.0000 -4200.4415 -4191.4519 373612.4489 -4200.4415 -4191.4519 LINE MINIMIZER BRACKET: DX 0.000451669 5.01854e-05 DU -3.53672 0.00867211 DUDX -13926.2 -1358.64 41.8717 PRESSURE: 1104 -4346.8 -55.5166 -42.6213 -55.5166 -4394.22 120.038 -42.6213 120.038 -3860.44 GPRESSURE: 1104 -4334.56 -54.9474 -47.023 -59.6458 -4392.09 123.583 -46.9083 125.821 -3847.15 ENERGY: 1104 3037.1453 4001.9832 5687.8820 12.0665 -106428.6494 3996.5450 0.0000 0.0000 0.0000 -89693.0273 0.0000 -89693.0273 -89693.0273 0.0000 -4200.4837 -4191.2668 373612.4489 -4200.4837 -4191.2668 LINE MINIMIZER BRACKET: DX 2.22614e-05 2.79241e-05 DU -0.000191222 0.00886333 DUDX -1358.64 -737.368 41.8717 LINE MINIMIZER REDUCING GRADIENT FROM 29812.3 TO 29.8123 PRESSURE: 1105 -4337.23 -53.86 -47.5545 -53.86 -4376.56 130.195 -47.5545 130.195 -3862.57 GPRESSURE: 1105 -4327.1 -53.5176 -50.3406 -56.71 -4375.35 129.9 -49.7818 130.796 -3845.13 ENERGY: 1105 3035.9729 4001.2509 5687.3046 11.9892 -106448.4371 4005.3490 0.0000 0.0000 0.0000 -89706.5705 0.0000 -89706.5705 -89706.5705 0.0000 -4192.1198 -4182.5262 373612.4489 -4192.1198 -4182.5262 PRESSURE: 1106 -4334.37 -51.9807 -52.3824 -51.9807 -4365.68 140.319 -52.3824 140.319 -3871.73 GPRESSURE: 1106 -4319.77 -52.0259 -53.462 -53.7169 -4358.81 136.175 -52.4263 135.735 -3843.54 ENERGY: 1106 3042.4088 4002.7826 5686.8372 12.0275 -106468.5982 4015.1782 0.0000 0.0000 0.0000 -89709.3639 0.0000 -89709.3639 -89709.3639 0.0000 -4190.5932 -4174.0413 373612.4489 -4190.5932 -4174.0413 PRESSURE: 1107 -4349.07 -47.8623 -62.2626 -47.8623 -4363.99 160.41 -62.2626 160.41 -3910.11 GPRESSURE: 1107 -4305.9 -49.1586 -59.585 -47.8175 -4326.03 148.516 -57.5347 145.394 -3840.51 ENERGY: 1107 3078.2485 4012.6187 5686.2369 12.4583 -106509.8928 4038.1272 0.0000 0.0000 0.0000 -89682.2032 0.0000 -89682.2032 -89682.2032 0.0000 -4207.7224 -4157.4824 373612.4489 -4207.7224 -4157.4824 LINE MINIMIZER BRACKET: DX 0.000634785 0.00126957 DU -2.79336 27.1607 DUDX -12879.6 4154.58 38693 PRESSURE: 1108 -4334.42 -52.4503 -51.2155 -52.4503 -4367.67 137.896 -51.2155 137.896 -3868.87 GPRESSURE: 1108 -4321.51 -52.3848 -52.7193 -54.4389 -4362.78 134.687 -51.8012 134.573 -3843.89 ENERGY: 1108 3040.1453 4002.2028 5686.9405 12.0075 -106463.6488 4012.6946 0.0000 0.0000 0.0000 -89709.6581 0.0000 -89709.6581 -89709.6581 0.0000 -4190.3174 -4176.0611 373612.4489 -4190.3174 -4176.0611 LINE MINIMIZER BRACKET: DX 0.00048065 0.000154135 DU -3.0876 0.294244 DUDX -12879.6 6.87616 4154.58 LINE MINIMIZER REDUCING GRADIENT FROM 30305.8 TO 30.3058 PRESSURE: 1109 -4322.84 -51.2913 -50.7138 -51.2913 -4359.04 132.436 -50.7138 132.436 -3849.55 GPRESSURE: 1109 -4316.13 -52.54 -50.8123 -51.3989 -4359.83 127.63 -50.7502 125.918 -3837.22 ENERGY: 1109 3035.9691 4000.1154 5686.3047 11.9867 -106479.1447 4021.2878 0.0000 0.0000 0.0000 -89723.4812 0.0000 -89723.4812 -89723.4812 0.0000 -4177.1440 -4171.0598 373612.4489 -4177.1440 -4171.0598 PRESSURE: 1110 -4318.22 -50.0615 -50.3488 -50.0615 -4357.3 126.953 -50.3488 126.953 -3837.13 GPRESSURE: 1110 -4310.91 -52.701 -48.9277 -48.3751 -4357.08 120.552 -49.6848 117.259 -3830.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 3038.2819 4000.1930 5685.7855 12.0364 -106495.0662 4030.9328 0.0000 0.0000 0.0000 -89727.8365 0.0000 -89727.8365 -89727.8365 0.0000 -4170.8816 -4166.1994 373612.4489 -4170.8816 -4166.1994 PRESSURE: 1111 -4329.23 -47.2779 -49.3996 -47.2779 -4373.46 115.865 -49.3996 115.865 -3833.24 GPRESSURE: 1111 -4300.39 -52.9306 -44.5537 -42.2205 -4351.17 106.225 -46.8861 99.8822 -3817.65 ENERGY: 1111 3062.3946 4006.8534 5685.1073 12.3503 -106527.9366 4053.6026 0.0000 0.0000 0.0000 -89707.6284 0.0000 -89707.6284 -89707.6284 0.0000 -4178.6429 -4156.4029 373612.4489 -4178.6429 -4156.4029 LINE MINIMIZER BRACKET: DX 0.000614182 0.00122836 DU -4.35537 20.2081 DUDX -14808.9 759.279 32283.5 PRESSURE: 1112 -4318.35 -50.2184 -50.3562 -50.2184 -4357.13 127.522 -50.3562 127.522 -3838.03 GPRESSURE: 1112 -4311.42 -52.717 -49.0899 -48.7076 -4357.31 121.28 -49.7718 118.144 -3831.24 ENERGY: 1112 3037.7588 4000.0878 5685.8321 12.0283 -106493.4294 4029.9195 0.0000 0.0000 0.0000 -89727.8030 0.0000 -89727.8030 -89727.8030 0.0000 -4171.1716 -4166.6547 373612.4489 -4171.1716 -4166.6547 LINE MINIMIZER BRACKET: DX 6.14182e-05 0.00122836 DU -0.0334927 20.2081 DUDX -802.19 759.279 32283.5 PRESSURE: 1113 -4318.24 -50.0957 -50.3564 -50.0957 -4357.24 127.127 -50.3564 127.127 -3837.39 GPRESSURE: 1113 -4311.05 -52.694 -48.9815 -48.4617 -4357.15 120.773 -49.7148 117.526 -3830.79 ENERGY: 1113 3038.1230 4000.1601 5685.7989 12.0340 -106494.5880 4030.6368 0.0000 0.0000 0.0000 -89727.8351 0.0000 -89727.8351 -89727.8351 0.0000 -4170.9574 -4166.3302 373612.4489 -4170.9574 -4166.3302 LINE MINIMIZER BRACKET: DX 1.78727e-05 0.00122836 DU -0.0014174 20.2081 DUDX 304.969 759.279 32283.5 PRESSURE: 1114 -4318.22 -50.0615 -50.3488 -50.0615 -4357.3 126.953 -50.3488 126.953 -3837.13 GPRESSURE: 1114 -4310.91 -52.701 -48.9277 -48.3751 -4357.08 120.552 -49.6848 117.259 -3830.61 ENERGY: 1114 3038.2819 4000.1930 5685.7855 12.0364 -106495.0662 4030.9328 0.0000 0.0000 0.0000 -89727.8365 0.0000 -89727.8365 -89727.8365 0.0000 -4170.8816 -4166.1994 373612.4489 -4170.8816 -4166.1994 LINE MINIMIZER REDUCING GRADIENT FROM 31209.3 TO 31.2093 PRESSURE: 1115 -4314.09 -49.4205 -43.2856 -49.4205 -4352.8 124.785 -43.2856 124.785 -3821.58 GPRESSURE: 1115 -4305.95 -53.3208 -41.5633 -47.7799 -4352.33 123.401 -42.9389 117.336 -3817.5 ENERGY: 1115 3034.8444 3998.8496 5685.2155 12.0709 -106512.4357 4040.3570 0.0000 0.0000 0.0000 -89741.0984 0.0000 -89741.0984 -89741.0984 0.0000 -4162.8249 -4158.5929 373612.4489 -4162.8249 -4158.5929 PRESSURE: 1116 -4317.11 -48.5994 -36.4144 -48.5994 -4355.69 122.58 -36.4144 122.58 -3813.19 GPRESSURE: 1116 -4301.13 -53.8457 -34.1425 -47.0717 -4347.82 126.224 -36.1192 117.409 -3804.36 ENERGY: 1116 3038.5388 3999.8818 5684.7641 12.2119 -106530.2293 4050.9090 0.0000 0.0000 0.0000 -89743.9236 0.0000 -89743.9236 -89743.9236 0.0000 -4161.9936 -4151.1060 373612.4489 -4161.9936 -4151.1060 PRESSURE: 1117 -4343.78 -47.209 -23.5403 -47.209 -4382.93 118.034 -23.5403 118.034 -3817.9 GPRESSURE: 1117 -4291.2 -55.4114 -19.4684 -46.0561 -4338.85 131.75 -22.4987 117.535 -3777.79 ENERGY: 1117 3067.4166 4009.1022 5684.2173 12.8109 -106566.8393 4075.6599 0.0000 0.0000 0.0000 -89717.6325 0.0000 -89717.6325 -89717.6325 0.0000 -4181.5368 -4135.9484 373612.4489 -4181.5368 -4135.9484 LINE MINIMIZER BRACKET: DX 0.000592267 0.00118453 DU -2.82527 26.2912 DUDX -13581.5 4164.26 40224 PRESSURE: 1118 -4315.78 -48.8125 -37.9722 -48.8125 -4354.41 123.093 -37.9722 123.093 -3814.46 GPRESSURE: 1118 -4302.25 -53.7365 -35.8504 -47.2522 -4348.91 125.566 -37.6903 117.388 -3807.38 ENERGY: 1118 3037.0399 3999.4286 5684.8587 12.1695 -106526.0471 4048.3459 0.0000 0.0000 0.0000 -89744.2044 0.0000 -89744.2044 -89744.2044 0.0000 -4161.5467 -4152.8471 373612.4489 -4161.5467 -4152.8471 LINE MINIMIZER BRACKET: DX 0.000454243 0.000138024 DU -3.10604 0.280765 DUDX -13581.5 15.6853 4164.26 LINE MINIMIZER REDUCING GRADIENT FROM 25452.1 TO 25.4521 PRESSURE: 1119 -4329.28 -51.0532 -41.4215 -51.0532 -4369.46 121.676 -41.4215 121.676 -3837.23 GPRESSURE: 1119 -4307.27 -58.0609 -39.2125 -51.3569 -4358.46 128.946 -39.7687 118.967 -3821.06 ENERGY: 1119 3036.8001 4000.3156 5684.4087 12.2923 -106547.5094 4058.2094 0.0000 0.0000 0.0000 -89755.4833 0.0000 -89755.4833 -89755.4833 0.0000 -4178.6572 -4162.2650 373612.4489 -4178.6572 -4162.2650 PRESSURE: 1120 -4348.91 -53.1039 -45.012 -53.1039 -4390.5 120.386 -45.012 120.386 -3865.81 GPRESSURE: 1120 -4312.77 -62.3688 -42.5582 -55.4121 -4368.35 132.427 -41.8142 120.676 -3834.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120 3044.6444 4003.2427 5684.0385 12.5014 -106569.2196 4068.9519 0.0000 0.0000 0.0000 -89755.8408 0.0000 -89755.8408 -89755.8408 0.0000 -4201.7376 -4171.9469 373612.4489 -4201.7376 -4171.9469 PRESSURE: 1121 -4405.99 -56.3431 -52.3907 -56.3431 -4450.43 117.824 -52.3907 117.824 -3940.72 GPRESSURE: 1121 -4324.69 -70.5834 -49.0378 -63.0587 -4388.98 139.363 -45.6216 124.115 -3862.29 ENERGY: 1121 3084.6788 4015.2178 5683.5425 13.1816 -106613.4312 4093.2554 0.0000 0.0000 0.0000 -89723.5551 0.0000 -89723.5551 -89723.5551 0.0000 -4265.7162 -4191.9873 373612.4489 -4265.7162 -4191.9873 LINE MINIMIZER BRACKET: DX 0.000656227 0.00131245 DU -0.357465 32.2857 DUDX -8923.32 7691.16 41292.1 PRESSURE: 1122 -4338.95 -52.2008 -43.346 -52.2008 -4379.94 121.011 -43.346 121.011 -3851.7 GPRESSURE: 1122 -4310.11 -60.3926 -41.0248 -53.5588 -4363.7 130.826 -40.8874 119.897 -3828.3 ENERGY: 1122 3039.9746 4001.6221 5684.2013 12.3930 -106559.0266 4063.8238 0.0000 0.0000 0.0000 -89757.0118 0.0000 -89757.0118 -89757.0118 0.0000 -4190.1940 -4167.3719 373612.4489 -4190.1940 -4167.3719 LINE MINIMIZER BRACKET: DX 0.000349815 0.000306412 DU -1.52848 1.17102 DUDX -8923.32 -78.3818 7691.16 PRESSURE: 1123 -4339.89 -52.2769 -43.5068 -52.2769 -4380.95 120.961 -43.5068 120.961 -3853.04 GPRESSURE: 1123 -4310.38 -60.5751 -41.1738 -53.7298 -4364.18 130.999 -40.9764 119.988 -3828.93 ENERGY: 1123 3040.3621 4001.7641 5684.1842 12.4030 -106560.0458 4064.3277 0.0000 0.0000 0.0000 -89757.0046 0.0000 -89757.0046 -89757.0046 0.0000 -4191.2926 -4167.8299 373612.4489 -4191.2926 -4167.8299 LINE MINIMIZER BRACKET: DX 0.000349815 3.06412e-05 DU -1.52848 0.00718222 DUDX -8923.32 -78.3818 697.37 PRESSURE: 1124 -4339.07 -52.21 -43.3655 -52.21 -4380.08 121.008 -43.3655 121.008 -3851.87 GPRESSURE: 1124 -4310.15 -60.415 -41.0423 -53.5796 -4363.78 130.851 -40.8972 119.912 -3828.38 ENERGY: 1124 3040.0222 4001.6396 5684.1992 12.3942 -106559.1613 4063.8868 0.0000 0.0000 0.0000 -89757.0192 0.0000 -89757.0192 -89757.0192 0.0000 -4190.3382 -4167.4368 373612.4489 -4190.3382 -4167.4368 LINE MINIMIZER BRACKET: DX 3.8393e-06 2.68019e-05 DU -0.00740891 0.0145911 DUDX -78.3818 18.8617 697.37 LINE MINIMIZER REDUCING GRADIENT FROM 29473 TO 29.473 PRESSURE: 1125 -4343.98 -48.1226 -40.2533 -48.1226 -4378.52 119.695 -40.2533 119.695 -3853.36 GPRESSURE: 1125 -4308.28 -57.2122 -38.4789 -49.0111 -4356.37 131.132 -37.3964 119.651 -3828.84 ENERGY: 1125 3040.6044 4001.4624 5683.6022 12.3695 -106581.4809 4073.0465 0.0000 0.0000 0.0000 -89770.3959 0.0000 -89770.3959 -89770.3959 0.0000 -4191.9529 -4164.4962 373612.4489 -4191.9529 -4164.4962 PRESSURE: 1126 -4355.42 -43.9696 -37.2832 -43.9696 -4383.46 118.387 -37.2832 118.387 -3861.41 GPRESSURE: 1126 -4306.49 -54.0223 -35.9181 -44.4338 -4349 131.455 -33.8615 119.442 -3829.36 ENERGY: 1126 3046.9362 4003.1547 5683.1113 12.4309 -106604.0924 4083.1575 0.0000 0.0000 0.0000 -89775.3018 0.0000 -89775.3018 -89775.3018 0.0000 -4200.0959 -4161.6175 373612.4489 -4200.0959 -4161.6175 PRESSURE: 1127 -4397.96 -35.515 -31.9117 -35.515 -4412.79 115.224 -31.9117 115.224 -3897.13 GPRESSURE: 1127 -4303.28 -47.6624 -30.9496 -35.2573 -4334.23 131.637 -26.8662 118.636 -3830.43 ENERGY: 1127 3076.9746 4012.1467 5682.4473 12.8086 -106650.3336 4106.4474 0.0000 0.0000 0.0000 -89759.5090 0.0000 -89759.5090 -89759.5090 0.0000 -4235.9595 -4155.9767 373612.4489 -4235.9595 -4155.9767 LINE MINIMIZER BRACKET: DX 0.000600039 0.00120008 DU -4.90585 15.7927 DUDX -15434.9 -1287.95 27503.7 PRESSURE: 1128 -4358.53 -43.1245 -36.7 -43.1245 -4385.24 118.071 -36.7 118.071 -3863.8 GPRESSURE: 1128 -4306.19 -53.378 -35.3995 -43.5079 -4347.53 131.467 -33.1438 119.349 -3829.47 ENERGY: 1128 3048.8945 4003.7175 5683.0258 12.4534 -106608.6658 4085.2984 0.0000 0.0000 0.0000 -89775.2761 0.0000 -89775.2761 -89775.2761 0.0000 -4202.5213 -4161.0607 373612.4489 -4202.5213 -4161.0607 LINE MINIMIZER BRACKET: DX 0.000600039 0.000120008 DU -4.90585 0.0256215 DUDX -15434.9 -1287.95 1557.81 PRESSURE: 1129 -4356.7 -43.6106 -37.0305 -43.6106 -4384.14 118.249 -37.0305 118.249 -3862.39 GPRESSURE: 1129 -4306.34 -53.748 -35.6956 -44.039 -4348.32 131.457 -33.5521 119.399 -3829.4 ENERGY: 1129 3047.7478 4003.3869 5683.0741 12.4402 -106606.0287 4084.0708 0.0000 0.0000 0.0000 -89775.3088 0.0000 -89775.3088 -89775.3088 0.0000 -4201.0797 -4161.3532 373612.4489 -4201.0797 -4161.3532 LINE MINIMIZER BRACKET: DX 5.14716e-05 6.85362e-05 DU -0.00708275 0.0327043 DUDX -1287.95 -68.4214 1557.81 PRESSURE: 1130 -4356.87 -43.558 -36.9949 -43.558 -4384.24 118.224 -36.9949 118.224 -3862.53 GPRESSURE: 1130 -4306.32 -53.7067 -35.6641 -43.9821 -4348.23 131.452 -33.5086 119.387 -3829.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 3047.8591 4003.4189 5683.0692 12.4414 -106606.2872 4084.1930 0.0000 0.0000 0.0000 -89775.3056 0.0000 -89775.3056 -89775.3056 0.0000 -4201.2148 -4161.3183 373612.4489 -4201.2148 -4161.3183 LINE MINIMIZER BRACKET: DX 5.14716e-05 6.85362e-06 DU -0.00708275 0.00327055 DUDX -1287.95 -68.4214 94.138 PRESSURE: 1131 -4356.71 -43.6063 -37.0256 -43.6063 -4384.16 118.246 -37.0256 118.246 -3862.41 GPRESSURE: 1131 -4306.34 -53.7447 -35.6911 -44.0342 -4348.31 131.456 -33.5464 119.398 -3829.4 ENERGY: 1131 3047.7589 4003.3901 5683.0736 12.4403 -106606.0549 4084.0830 0.0000 0.0000 0.0000 -89775.3089 0.0000 -89775.3089 -89775.3089 0.0000 -4201.0935 -4161.3500 373612.4489 -4201.0935 -4161.3500 LINE MINIMIZER BRACKET: DX 6.85362e-07 6.16826e-06 DU -5.05615e-05 0.00332111 DUDX -68.4214 -52.1888 94.138 PRESSURE: 1132 -4356.73 -43.6015 -37.0219 -43.6015 -4384.17 118.242 -37.0219 118.242 -3862.43 GPRESSURE: 1132 -4306.33 -53.7411 -35.688 -44.0292 -4348.31 131.454 -33.5418 119.396 -3829.4 ENERGY: 1132 3047.7689 4003.3930 5683.0732 12.4404 -106606.0809 4084.0940 0.0000 0.0000 0.0000 -89775.3114 0.0000 -89775.3114 -89775.3114 0.0000 -4201.1086 -4161.3499 373612.4489 -4201.1086 -4161.3499 LINE MINIMIZER BRACKET: DX 6.16826e-07 5.55143e-06 DU -0.00254031 0.00586142 DUDX -52.1888 -37.5583 94.138 PRESSURE: 1133 -4356.74 -43.5963 -37.02 -43.5963 -4384.17 118.238 -37.02 118.238 -3862.43 GPRESSURE: 1133 -4306.33 -53.7368 -35.6865 -44.0235 -4348.3 131.451 -33.5393 119.392 -3829.4 ENERGY: 1133 3047.7779 4003.3956 5683.0728 12.4405 -106606.0986 4084.1039 0.0000 0.0000 0.0000 -89775.3079 0.0000 -89775.3079 -89775.3079 0.0000 -4201.1161 -4161.3437 373612.4489 -4201.1161 -4161.3437 LINE MINIMIZER BRACKET: DX 6.16826e-07 5.55143e-07 DU -0.00254031 0.00351939 DUDX -52.1888 -37.5583 -24.3662 PRESSURE: 1134 -4356.73 -43.6015 -37.0219 -43.6015 -4384.17 118.242 -37.0219 118.242 -3862.43 GPRESSURE: 1134 -4306.33 -53.7411 -35.688 -44.0292 -4348.31 131.454 -33.5418 119.395 -3829.4 ENERGY: 1134 3047.7689 4003.3930 5683.0732 12.4404 -106606.0809 4084.0940 0.0000 0.0000 0.0000 -89775.3114 0.0000 -89775.3114 -89775.3114 0.0000 -4201.1086 -4161.3499 373612.4489 -4201.1086 -4161.3499 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 34599.1 TO 34.5991 PRESSURE: 1135 -4151.2 -105.221 -58.2292 -105.221 -4267.85 145.216 -58.2292 145.216 -3736.89 GPRESSURE: 1135 -4287.3 -121.235 -50.0332 -105.618 -4392.67 129.575 -59.6942 122.913 -3811.04 ENERGY: 1135 3274.3860 4048.6907 5683.6485 13.0622 -106570.0811 4073.2644 0.0000 0.0000 0.0000 -89477.0293 0.0000 -89477.0293 -89477.0293 0.0000 -4051.9806 -4163.6727 373612.4489 -4051.9806 -4163.6727 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 298.282 DUDX -34599.1 -34599.1 180306 PRESSURE: 1136 -4316.24 -54.2642 -40.5711 -54.2642 -4358.51 123.537 -40.5711 123.537 -3832.86 GPRESSURE: 1136 -4299.51 -64.8468 -38.206 -54.1727 -4351.77 132.021 -37.9653 120.83 -3821.21 ENERGY: 1136 3036.7341 4000.2527 5682.8992 12.1846 -106600.3038 4081.4987 0.0000 0.0000 0.0000 -89786.7344 0.0000 -89786.7344 -89786.7344 0.0000 -4169.2019 -4157.4928 373612.4489 -4169.2019 -4157.4928 LINE MINIMIZER BRACKET: DX 0.000659633 0.00343637 DU -11.423 309.705 DUDX -34599.1 -14.4149 180306 LINE MINIMIZER REDUCING GRADIENT FROM 20412.9 TO 20.4129 PRESSURE: 1137 -4290.4 -52.669 -43.1064 -52.669 -4336.23 123.098 -43.1064 123.098 -3812.56 GPRESSURE: 1137 -4292.21 -61.8592 -39.9416 -51.4455 -4342.93 128.573 -41.0755 118.866 -3815.08 ENERGY: 1137 3032.2213 3998.6208 5682.8133 12.0279 -106600.8852 4078.9992 0.0000 0.0000 0.0000 -89796.2026 0.0000 -89796.2026 -89796.2026 0.0000 -4146.3972 -4150.0726 373612.4489 -4146.3972 -4150.0726 PRESSURE: 1138 -4265.68 -50.9563 -45.5663 -50.9563 -4315.25 122.616 -45.5663 122.616 -3793.19 GPRESSURE: 1138 -4285.28 -58.7996 -41.5862 -48.6382 -4334.64 125.098 -44.0881 116.867 -3809.15 ENERGY: 1138 3031.9605 3998.5390 5682.8007 11.9746 -106601.4713 4076.7040 0.0000 0.0000 0.0000 -89799.4923 0.0000 -89799.4923 -89799.4923 0.0000 -4124.7043 -4143.0212 373612.4489 -4124.7043 -4143.0212 PRESSURE: 1139 -4219.75 -47.3078 -50.4137 -47.3078 -4276.97 121.545 -50.4137 121.545 -3757.34 GPRESSURE: 1139 -4272.74 -52.592 -44.7676 -42.9221 -4319.47 118.084 -49.976 112.809 -3797.97 ENERGY: 1139 3044.2035 4003.0251 5682.9910 12.1768 -106602.6843 4072.7224 0.0000 0.0000 0.0000 -89787.5655 0.0000 -89787.5655 -89787.5655 0.0000 -4084.6850 -4130.0607 373612.4489 -4084.6850 -4130.0607 LINE MINIMIZER BRACKET: DX 0.000615295 0.00123059 DU -3.2897 11.9268 DUDX -10374 -336.113 19737.8 PRESSURE: 1140 -4260.87 -50.6042 -46.067 -50.6042 -4311.2 122.517 -46.067 122.517 -3789.42 GPRESSURE: 1140 -4283.94 -58.1832 -41.9221 -48.0717 -4333.04 124.403 -44.6951 116.467 -3807.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 3032.4188 3998.7087 5682.8069 11.9763 -106601.5866 4076.2694 0.0000 0.0000 0.0000 -89799.4065 0.0000 -89799.4065 -89799.4065 0.0000 -4120.4966 -4141.6531 373612.4489 -4120.4966 -4141.6531 LINE MINIMIZER BRACKET: DX 0.000615295 0.000123059 DU -3.2897 0.0858001 DUDX -10374 -336.113 1671.38 PRESSURE: 1141 -4264.9 -50.8982 -45.6425 -50.8982 -4314.59 122.598 -45.6425 122.598 -3792.58 GPRESSURE: 1141 -4285.06 -58.6985 -41.6357 -48.5448 -4334.38 124.982 -44.1813 116.8 -3808.96 ENERGY: 1141 3032.0235 3998.5624 5682.8015 11.9746 -106601.4928 4076.6328 0.0000 0.0000 0.0000 -89799.4980 0.0000 -89799.4980 -89799.4980 0.0000 -4124.0198 -4142.8004 373612.4489 -4124.0198 -4142.8004 LINE MINIMIZER BRACKET: DX 2.00136e-05 0.000103045 DU -0.00568975 0.0914899 DUDX -336.113 -9.63255 1671.38 LINE MINIMIZER REDUCING GRADIENT FROM 29695.2 TO 29.6952 PRESSURE: 1142 -4264.77 -53.3388 -49.0313 -53.3388 -4318.07 122.664 -49.0313 122.664 -3795.81 GPRESSURE: 1142 -4286.6 -59.9236 -45.6105 -50.4207 -4337.43 123.323 -48.5692 116.612 -3810.63 ENERGY: 1142 3032.0982 3999.6103 5682.8130 11.9916 -106611.0736 4074.9410 0.0000 0.0000 0.0000 -89809.6194 0.0000 -89809.6194 -89809.6194 0.0000 -4126.2159 -4144.8822 373612.4489 -4126.2159 -4144.8822 PRESSURE: 1143 -4265.66 -55.6552 -52.3986 -55.6552 -4322.47 122.655 -52.3986 122.655 -3800.08 GPRESSURE: 1143 -4288.25 -61.0239 -49.5409 -52.1613 -4340.52 121.632 -52.9052 116.391 -3812.38 ENERGY: 1143 3034.7988 4001.7540 5682.8698 12.0554 -106620.6745 4073.5428 0.0000 0.0000 0.0000 -89815.6537 0.0000 -89815.6537 -89815.6537 0.0000 -4129.4030 -4147.0485 373612.4489 -4129.4030 -4147.0485 PRESSURE: 1144 -4270.54 -60.3235 -59.266 -60.3235 -4334.18 122.403 -59.266 122.403 -3811.33 GPRESSURE: 1144 -4291.91 -63.2676 -57.4812 -55.6523 -4346.97 118.138 -61.6416 115.861 -3815.83 ENERGY: 1144 3048.0858 4009.3323 5683.1150 12.3230 -106639.8675 4071.6204 0.0000 0.0000 0.0000 -89815.3911 0.0000 -89815.3911 -89815.3911 0.0000 -4138.6847 -4151.5682 373612.4489 -4138.6847 -4151.5682 LINE MINIMIZER BRACKET: DX 0.000410442 0.000820884 DU -6.03435 0.262654 DUDX -19710.4 -9725.98 10248.4 PRESSURE: 1145 -4267.53 -57.9435 -55.7317 -57.9435 -4327.69 122.58 -55.7317 122.58 -3805.07 GPRESSURE: 1145 -4289.98 -62.137 -53.402 -53.8858 -4343.63 119.966 -57.1562 116.161 -3814.06 ENERGY: 1145 3039.9169 4004.8742 5682.9669 12.1617 -106629.9832 4072.4672 0.0000 0.0000 0.0000 -89817.5963 0.0000 -89817.5963 -89817.5963 0.0000 -4133.4285 -4149.2232 373612.4489 -4133.4285 -4149.2232 LINE MINIMIZER BRACKET: DX 0.000397369 0.000423515 DU -1.94258 2.20524 DUDX -9725.98 -58.8051 10248.4 PRESSURE: 1146 -4267.79 -58.1841 -56.0801 -58.1841 -4328.29 122.562 -56.0801 122.562 -3805.63 GPRESSURE: 1146 -4290.18 -62.2528 -53.8054 -54.0651 -4343.96 119.782 -57.6014 116.129 -3814.22 ENERGY: 1146 3040.6078 4005.2674 5682.9797 12.1756 -106630.9697 4072.3686 0.0000 0.0000 0.0000 -89817.5707 0.0000 -89817.5707 -89817.5707 0.0000 -4133.9054 -4149.4527 373612.4489 -4133.9054 -4149.4527 LINE MINIMIZER BRACKET: DX 0.000397369 4.23515e-05 DU -1.94258 0.0256455 DUDX -9725.98 -58.8051 971.567 PRESSURE: 1147 -4267.54 -57.9696 -55.7617 -57.9696 -4327.74 122.58 -55.7617 122.58 -3805.12 GPRESSURE: 1147 -4289.99 -62.151 -53.4377 -53.9056 -4343.66 119.95 -57.1962 116.159 -3814.07 ENERGY: 1147 3039.9848 4004.9130 5682.9682 12.1631 -106630.0733 4072.4572 0.0000 0.0000 0.0000 -89817.5872 0.0000 -89817.5872 -89817.5872 0.0000 -4133.4669 -4149.2375 373612.4489 -4133.4669 -4149.2375 LINE MINIMIZER BRACKET: DX 0.000397369 4.23515e-06 DU -1.94258 0.00910126 DUDX -9725.98 -58.8051 44.2306 PRESSURE: 1148 -4267.53 -57.9457 -55.7346 -57.9457 -4327.7 122.583 -55.7346 122.583 -3805.07 GPRESSURE: 1148 -4289.98 -62.1381 -53.4056 -53.8875 -4343.63 119.967 -57.1601 116.163 -3814.06 ENERGY: 1148 3039.9237 4004.8781 5682.9670 12.1618 -106629.9907 4072.4662 0.0000 0.0000 0.0000 -89817.5940 0.0000 -89817.5940 -89817.5940 0.0000 -4133.4308 -4149.2231 373612.4489 -4133.4308 -4149.2231 LINE MINIMIZER BRACKET: DX 0.000397369 4.23515e-07 DU -1.94258 0.00235396 DUDX -9725.98 -58.8051 -48.5049 PRESSURE: 1149 -4267.53 -57.9435 -55.7317 -57.9435 -4327.69 122.58 -55.7317 122.58 -3805.07 GPRESSURE: 1149 -4289.98 -62.1371 -53.402 -53.8858 -4343.63 119.966 -57.1562 116.161 -3814.06 ENERGY: 1149 3039.9169 4004.8742 5682.9669 12.1617 -106629.9832 4072.4672 0.0000 0.0000 0.0000 -89817.5963 0.0000 -89817.5963 -89817.5963 0.0000 -4133.4285 -4149.2232 373612.4489 -4133.4285 -4149.2232 LINE MINIMIZER REDUCING GRADIENT FROM 36854 TO 36.854 PRESSURE: 1150 -4272.81 -58.2745 -53.6866 -58.2745 -4334.94 123.125 -53.6866 123.125 -3812.77 GPRESSURE: 1150 -4291.3 -61.6472 -53.8791 -54.1237 -4348.41 120.992 -57.1708 118.065 -3816.17 TIMING: 1150 CPU: 190.411, 0.158629/step Wall: 190.411, 0.158629/step, 0.125581 hours remaining, 2588.898438 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 3040.8159 4005.6123 5682.8794 12.1480 -106641.0781 4070.5012 0.0000 0.0000 0.0000 -89829.1213 0.0000 -89829.1213 -89829.1213 0.0000 -4140.1737 -4151.9594 373612.4489 -4140.1737 -4151.9594 PRESSURE: 1151 -4279.29 -58.6375 -51.5411 -58.6375 -4343.5 123.622 -51.5411 123.622 -3821.95 GPRESSURE: 1151 -4292.47 -61.1703 -54.2812 -54.3788 -4353.22 121.997 -57.0888 119.958 -3818.41 ENERGY: 1151 3044.4330 4007.4780 5682.8317 12.1663 -106652.2332 4068.9412 0.0000 0.0000 0.0000 -89836.3830 0.0000 -89836.3830 -89836.3830 0.0000 -4148.2442 -4154.7007 373612.4489 -4148.2442 -4154.7007 PRESSURE: 1152 -4296.05 -59.3948 -47.1597 -59.3948 -4364.19 124.485 -47.1597 124.485 -3844.25 GPRESSURE: 1152 -4294.62 -60.1765 -55.0462 -54.8722 -4362.58 123.964 -56.8935 123.7 -3822.78 ENERGY: 1152 3059.8212 4014.5976 5682.8543 12.2986 -106674.5203 4067.0261 0.0000 0.0000 0.0000 -89837.9226 0.0000 -89837.9226 -89837.9226 0.0000 -4168.1607 -4159.9962 373612.4489 -4168.1607 -4159.9962 PRESSURE: 1153 -4344.8 -61.5134 -37.3798 -61.5134 -4420.44 125.594 -37.3798 125.594 -3905.3 GPRESSURE: 1153 -4297.97 -58.5018 -55.8318 -56.2204 -4380.9 127.587 -55.686 130.926 -3831.9 ENERGY: 1153 3123.2630 4042.4262 5683.3649 12.9452 -106719.3388 4067.9380 0.0000 0.0000 0.0000 -89789.4016 0.0000 -89789.4016 -89789.4016 0.0000 -4223.5149 -4170.2574 373612.4489 -4223.5149 -4170.2574 LINE MINIMIZER BRACKET: DX 0.000743334 0.00148667 DU -1.53957 48.521 DUDX -13678.7 9477.72 55832.9 PRESSURE: 1154 -4288.52 -59.02 -48.9567 -59.02 -4355.11 124.17 -48.9567 124.17 -3834.46 GPRESSURE: 1154 -4293.74 -60.5336 -54.721 -54.6142 -4358.77 123.182 -56.9649 122.19 -3821 ENERGY: 1154 3052.1915 4011.1292 5682.8261 12.2288 -106665.3636 4067.6186 0.0000 0.0000 0.0000 -89839.3694 0.0000 -89839.3694 -89839.3694 0.0000 -4159.3626 -4157.8383 373612.4489 -4159.3626 -4157.8383 LINE MINIMIZER BRACKET: DX 0.000438322 0.000305012 DU -2.98639 1.44682 DUDX -13678.7 -23.3401 9477.72 LINE MINIMIZER REDUCING GRADIENT FROM 32843.2 TO 32.8432 PRESSURE: 1155 -4280.89 -63.6205 -45.9585 -63.6205 -4349.73 120.26 -45.9585 120.26 -3811.24 GPRESSURE: 1155 -4296.45 -63.6567 -51.2455 -59.1063 -4366.77 121.062 -53.756 122.256 -3819.1 ENERGY: 1155 3044.2048 4008.3600 5682.3104 12.1175 -106668.1246 4065.1108 0.0000 0.0000 0.0000 -89856.0210 0.0000 -89856.0210 -89856.0210 0.0000 -4147.2887 -4160.7724 373612.4489 -4147.2887 -4160.7724 PRESSURE: 1156 -4277.95 -68.1303 -42.8142 -68.1303 -4348.93 116.039 -42.8142 116.039 -3792.9 GPRESSURE: 1156 -4298.8 -66.7159 -47.5119 -63.5295 -4374.54 118.667 -50.2614 122.051 -3817.29 ENERGY: 1156 3047.2447 4008.9608 5681.9585 12.3700 -106670.9273 4064.0363 0.0000 0.0000 0.0000 -89856.3569 0.0000 -89856.3569 -89856.3569 0.0000 -4139.9271 -4163.5429 373612.4489 -4139.9271 -4163.5429 PRESSURE: 1157 -4286.26 -76.4897 -36.7255 -76.4897 -4361.13 106.579 -36.7255 106.579 -3770.89 GPRESSURE: 1157 -4302.49 -72.1883 -39.9321 -71.7784 -4389.6 112.938 -43.0711 120.698 -3813.96 ENERGY: 1157 3086.3566 4020.2930 5681.8048 13.9358 -106676.6723 4066.1092 0.0000 0.0000 0.0000 -89808.1728 0.0000 -89808.1728 -89808.1728 0.0000 -4139.4227 -4168.6859 373612.4489 -4139.4227 -4168.6859 LINE MINIMIZER BRACKET: DX 0.000755558 0.00151112 DU -0.335854 48.1841 DUDX -11251.8 10305.6 53372.9 PRESSURE: 1158 -4278.73 -65.9743 -44.3151 -65.9743 -4348.73 118.088 -44.3151 118.088 -3801.08 GPRESSURE: 1158 -4297.68 -65.2522 -49.3108 -61.4099 -4370.83 119.836 -51.9459 122.173 -3818.14 ENERGY: 1158 3044.4129 4008.2520 5682.1056 12.2040 -106669.5596 4064.3738 0.0000 0.0000 0.0000 -89858.2112 0.0000 -89858.2112 -89858.2112 0.0000 -4142.8469 -4162.2144 373612.4489 -4142.8469 -4162.2144 LINE MINIMIZER BRACKET: DX 0.0003934 0.000362158 DU -2.19021 1.85436 DUDX -11251.8 -24.217 10305.6 LINE MINIMIZER REDUCING GRADIENT FROM 32560.5 TO 32.5605 PRESSURE: 1159 -4285.34 -56.5006 -47.1505 -56.5006 -4338.67 123.222 -47.1505 123.222 -3812.98 GPRESSURE: 1159 -4303.15 -56.137 -46.7249 -52.5017 -4361.15 119.385 -49.2533 125.309 -3832.73 ENERGY: 1159 3034.0025 4004.0112 5681.5967 12.4773 -106670.6363 4064.0600 0.0000 0.0000 0.0000 -89874.4886 0.0000 -89874.4886 -89874.4886 0.0000 -4145.6630 -4165.6786 373612.4489 -4145.6630 -4165.6786 PRESSURE: 1160 -4296.11 -46.8349 -50.0864 -46.8349 -4332.45 128.363 -50.0864 128.363 -3829.02 GPRESSURE: 1160 -4308.65 -46.7755 -44.1821 -43.3836 -4351.32 118.884 -46.5919 128.401 -3847.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160 3032.5677 4002.6321 5681.2245 12.9812 -106671.7069 4064.9196 0.0000 0.0000 0.0000 -89877.3820 0.0000 -89877.3820 -89877.3820 0.0000 -4152.5260 -4169.0731 373612.4489 -4152.5260 -4169.0731 PRESSURE: 1161 -4330.14 -27.6928 -55.9319 -27.6928 -4332.03 139.046 -55.9319 139.046 -3873.88 GPRESSURE: 1161 -4319.58 -28.0919 -38.9347 -25.2796 -4331.75 118.107 -41.0819 134.792 -3876.49 ENERGY: 1161 3056.6106 4008.4893 5680.9235 14.7046 -106674.0642 4070.1017 0.0000 0.0000 0.0000 -89843.2345 0.0000 -89843.2345 -89843.2345 0.0000 -4178.6851 -4175.9412 373612.4489 -4178.6851 -4175.9412 LINE MINIMIZER BRACKET: DX 0.000702532 0.00140506 DU -2.89334 34.1475 DUDX -13602.4 5360.49 43316.8 PRESSURE: 1162 -4292.61 -49.5702 -49.2827 -49.5702 -4333.81 126.924 -49.2827 126.924 -3824.02 GPRESSURE: 1162 -4307.06 -49.4294 -44.9343 -45.9632 -4354.11 119.045 -47.3785 127.547 -3843.1 ENERGY: 1162 3032.0637 4002.7314 5681.3151 12.8150 -106671.3766 4064.5584 0.0000 0.0000 0.0000 -89877.8930 0.0000 -89877.8930 -89877.8930 0.0000 -4150.1453 -4168.0911 373612.4489 -4150.1453 -4168.0911 LINE MINIMIZER BRACKET: DX 0.000503885 0.000198646 DU -3.40438 0.511038 DUDX -13602.4 -2.40491 5360.49 LINE MINIMIZER REDUCING GRADIENT FROM 32210.4 TO 32.2104 PRESSURE: 1163 -4331.46 -52.3288 -45.8967 -52.3288 -4384.38 121.518 -45.8967 121.518 -3836.17 GPRESSURE: 1163 -4315.52 -52.671 -40.2474 -49.9501 -4373.57 116.508 -43.2503 125.918 -3833.01 ENERGY: 1163 3037.4791 3999.7399 5681.0430 12.7217 -106688.8303 4065.6773 0.0000 0.0000 0.0000 -89892.1693 0.0000 -89892.1693 -89892.1693 0.0000 -4184.0029 -4174.0331 373612.4489 -4184.0029 -4174.0331 PRESSURE: 1164 -4374.28 -55.0922 -42.4253 -55.0922 -4438.72 116.25 -42.4253 116.25 -3853.18 GPRESSURE: 1164 -4324.03 -55.8972 -35.51 -53.9302 -4393.08 114.081 -39.066 124.425 -3823.72 ENERGY: 1164 3052.3427 4000.2966 5680.9164 12.8173 -106706.4306 4067.7995 0.0000 0.0000 0.0000 -89892.2581 0.0000 -89892.2581 -89892.2581 0.0000 -4222.0592 -4180.2779 373612.4489 -4222.0592 -4180.2779 PRESSURE: 1165 -4471.47 -60.5148 -35.3553 -60.5148 -4558.71 105.837 -35.3553 105.837 -3901.22 GPRESSURE: 1165 -4340.86 -62.1756 -25.9984 -61.7304 -4432.25 109.228 -30.6491 121.519 -3806.97 ENERGY: 1165 3110.5659 4012.0003 5681.0999 13.5892 -106741.7381 4075.0196 0.0000 0.0000 0.0000 -89849.4632 0.0000 -89849.4632 -89849.4632 0.0000 -4310.4668 -4193.3616 373612.4489 -4310.4668 -4193.3616 LINE MINIMIZER BRACKET: DX 0.000666926 0.00133385 DU -0.0888644 42.7949 DUDX -10788.3 10655.3 53659.5 PRESSURE: 1166 -4352.65 -53.7362 -44.1724 -53.7362 -4411.45 118.852 -44.1724 118.852 -3844.22 GPRESSURE: 1166 -4319.83 -54.3164 -37.8839 -51.9753 -4383.49 115.284 -41.1593 125.164 -3828.26 ENERGY: 1166 3043.8197 3999.5791 5680.9608 12.7463 -106697.7527 4066.6267 0.0000 0.0000 0.0000 -89894.0202 0.0000 -89894.0202 -89894.0202 0.0000 -4202.7734 -4177.1895 373612.4489 -4202.7734 -4177.1895 LINE MINIMIZER BRACKET: DX 0.000337582 0.000329345 DU -1.8509 1.76204 DUDX -10788.3 62.5141 10655.3 PRESSURE: 1167 -4350.47 -53.6011 -44.3388 -53.6011 -4408.7 119.116 -44.3388 119.116 -3843.34 GPRESSURE: 1167 -4319.38 -54.1585 -38.1133 -51.7788 -4382.49 115.405 -41.3621 125.237 -3828.7 ENERGY: 1167 3043.0766 3999.5543 5680.9673 12.7416 -106696.8475 4066.5202 0.0000 0.0000 0.0000 -89893.9875 0.0000 -89893.9875 -89893.9875 0.0000 -4200.8363 -4176.8593 373612.4489 -4200.8363 -4176.8593 LINE MINIMIZER BRACKET: DX 3.37582e-05 0.000329345 DU -0.0327085 1.76204 DUDX -1022.98 62.5141 10655.3 PRESSURE: 1168 -4352.43 -53.7217 -44.1865 -53.7217 -4411.19 118.88 -44.1865 118.88 -3844.13 GPRESSURE: 1168 -4319.79 -54.2995 -37.9038 -51.955 -4383.39 115.298 -41.177 125.173 -3828.3 ENERGY: 1168 3043.7443 3999.5762 5680.9614 12.7458 -106697.6658 4066.6159 0.0000 0.0000 0.0000 -89894.0222 0.0000 -89894.0222 -89894.0222 0.0000 -4202.5831 -4177.1602 373612.4489 -4202.5831 -4177.1602 LINE MINIMIZER BRACKET: DX 3.03823e-05 3.37582e-06 DU -0.034747 0.00203854 DUDX -1022.98 -46.0194 62.5141 PRESSURE: 1169 -4352.45 -53.7253 -44.1845 -53.7253 -4411.21 118.878 -44.1845 118.878 -3844.14 GPRESSURE: 1169 -4319.79 -54.3033 -37.9013 -51.9592 -4383.4 115.298 -41.1746 125.173 -3828.3 ENERGY: 1169 3043.7518 3999.5765 5680.9613 12.7458 -106697.6738 4066.6170 0.0000 0.0000 0.0000 -89894.0213 0.0000 -89894.0213 -89894.0213 0.0000 -4202.6013 -4177.1623 373612.4489 -4202.6013 -4177.1623 LINE MINIMIZER BRACKET: DX 3.03823e-05 3.37582e-07 DU -0.034747 0.000933579 DUDX -1022.98 -46.0194 -35.1661 PRESSURE: 1170 -4352.43 -53.7217 -44.1866 -53.7217 -4411.19 118.88 -44.1866 118.88 -3844.13 GPRESSURE: 1170 -4319.79 -54.2995 -37.9038 -51.955 -4383.39 115.298 -41.177 125.173 -3828.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 3043.7443 3999.5762 5680.9614 12.7458 -106697.6658 4066.6159 0.0000 0.0000 0.0000 -89894.0222 0.0000 -89894.0222 -89894.0222 0.0000 -4202.5831 -4177.1602 373612.4489 -4202.5831 -4177.1602 LINE MINIMIZER REDUCING GRADIENT FROM 25917.5 TO 25.9175 PRESSURE: 1171 -4371.07 -48.8084 -44.3611 -48.8084 -4429.71 118.505 -44.3611 118.505 -3867.61 GPRESSURE: 1171 -4324.49 -52.3584 -38.8274 -50.84 -4385.92 120.182 -44.0455 128.6 -3838.82 ENERGY: 1171 3048.8465 3996.7476 5680.8580 12.5030 -106714.0037 4068.2599 0.0000 0.0000 0.0000 -89906.7888 0.0000 -89906.7888 -89906.7888 0.0000 -4222.7986 -4183.0759 373612.4489 -4222.7986 -4183.0759 PRESSURE: 1172 -4392.78 -43.7868 -44.5758 -43.7868 -4451.2 117.836 -44.5758 117.836 -3894.58 GPRESSURE: 1172 -4329.25 -50.3339 -39.802 -49.6656 -4388.55 124.82 -46.9247 131.764 -3849.71 ENERGY: 1172 3060.8950 3996.5786 5680.9209 12.5802 -106730.3318 4070.6050 0.0000 0.0000 0.0000 -89908.7521 0.0000 -89908.7521 -89908.7521 0.0000 -4246.1851 -4189.1694 373612.4489 -4246.1851 -4189.1694 PRESSURE: 1173 -4445.44 -33.3896 -44.8164 -33.3896 -4503.15 115.756 -44.8164 115.756 -3959.17 GPRESSURE: 1173 -4338.97 -46.0093 -41.5819 -47.0644 -4394.25 133.47 -52.3968 137.411 -3872.78 ENERGY: 1173 3105.8272 4004.2392 5681.5314 13.6862 -106763.0543 4077.3841 0.0000 0.0000 0.0000 -89880.3862 0.0000 -89880.3862 -89880.3862 0.0000 -4302.5838 -4202.0005 373612.4489 -4302.5838 -4202.0005 LINE MINIMIZER BRACKET: DX 0.000698533 0.00139707 DU -1.96332 28.3659 DUDX -10492.4 4923.53 35746 PRESSURE: 1174 -4385.51 -45.4227 -44.5205 -45.4227 -4444.04 118.096 -44.5205 118.096 -3885.64 GPRESSURE: 1174 -4327.69 -51.014 -39.5019 -50.0745 -4387.7 123.387 -46.0249 130.802 -3846.23 ENERGY: 1174 3056.3066 3996.3436 5680.8830 12.5210 -106725.1339 4069.7827 0.0000 0.0000 0.0000 -89909.2970 0.0000 -89909.2970 -89909.2970 0.0000 -4238.3952 -4187.2080 373612.4489 -4238.3952 -4187.2080 LINE MINIMIZER BRACKET: DX 0.000476192 0.000222341 DU -2.50827 0.544941 DUDX -10492.4 17.3724 4923.53 LINE MINIMIZER REDUCING GRADIENT FROM 24700.9 TO 24.7009 PRESSURE: 1175 -4361.65 -41.2917 -43.6695 -41.2917 -4424.57 119.283 -43.6695 119.283 -3870.38 GPRESSURE: 1175 -4324.52 -46.8997 -38.6285 -45.0898 -4389.35 121.001 -45.7492 128.315 -3847.2 ENERGY: 1175 3049.1371 3992.8621 5680.7195 12.4336 -106727.5822 4071.4980 0.0000 0.0000 0.0000 -89920.9319 0.0000 -89920.9319 -89920.9319 0.0000 -4218.8652 -4187.0250 373612.4489 -4218.8652 -4187.0250 PRESSURE: 1176 -4340.76 -37.1157 -42.7894 -37.1157 -4408.07 120.378 -42.7894 120.378 -3857.89 GPRESSURE: 1176 -4321.66 -42.8072 -37.7539 -40.1073 -4391.36 118.549 -45.468 125.762 -3848.23 ENERGY: 1176 3048.0412 3991.7275 5680.6789 12.5482 -106730.0815 4073.8258 0.0000 0.0000 0.0000 -89923.2600 0.0000 -89923.2600 -89923.2600 0.0000 -4202.2415 -4187.0836 373612.4489 -4202.2415 -4187.0836 PRESSURE: 1177 -4307.93 -28.5794 -40.76 -28.5794 -4383.75 122.338 -40.76 122.338 -3840.99 GPRESSURE: 1177 -4316.87 -34.6013 -35.8763 -30.0873 -4396.21 113.461 -44.701 120.507 -3850.2 ENERGY: 1177 3064.0267 3996.4987 5680.9535 13.3798 -106735.0791 4080.3116 0.0000 0.0000 0.0000 -89899.9087 0.0000 -89899.9087 -89899.9087 0.0000 -4177.5582 -4187.7589 373612.4489 -4177.5582 -4187.7589 LINE MINIMIZER BRACKET: DX 0.00066154 0.00132308 DU -2.3281 23.3513 DUDX -10545.6 3578.88 31767.8 PRESSURE: 1178 -4345.78 -38.1732 -42.9972 -38.1732 -4411.96 120.088 -42.9972 120.088 -3860.81 GPRESSURE: 1178 -4322.39 -43.8367 -37.9564 -41.3626 -4390.83 119.151 -45.5234 126.389 -3848.01 ENERGY: 1178 3047.7456 3991.7923 5680.6778 12.5003 -106729.4734 4073.1814 0.0000 0.0000 0.0000 -89923.5761 0.0000 -89923.5761 -89923.5761 0.0000 -4206.1859 -4187.0733 373612.4489 -4206.1859 -4187.0733 LINE MINIMIZER BRACKET: DX 0.000494764 0.000166775 DU -2.6442 0.316104 DUDX -10545.6 20.491 3578.88 LINE MINIMIZER REDUCING GRADIENT FROM 23396.2 TO 23.3962 PRESSURE: 1179 -4314.88 -39.7266 -41.0861 -39.7266 -4382.35 122.066 -41.0861 122.066 -3823.65 GPRESSURE: 1179 -4312.86 -44.8412 -38.5873 -41.0674 -4383.72 119.535 -46.2488 126.723 -3827.91 ENERGY: 1179 3040.8627 3989.9508 5680.3877 12.3041 -106731.1268 4073.6602 0.0000 0.0000 0.0000 -89933.9613 0.0000 -89933.9613 -89933.9613 0.0000 -4173.6280 -4174.8319 373612.4489 -4173.6280 -4174.8319 PRESSURE: 1180 -4286.8 -41.1903 -39.2734 -41.1903 -4355.39 124.027 -39.2734 124.027 -3789.18 GPRESSURE: 1180 -4303.61 -45.8308 -39.3062 -40.7629 -4376.91 119.865 -47.0289 127.024 -3807.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 3040.5519 3990.2309 5680.1823 12.2180 -106732.6975 4074.7070 0.0000 0.0000 0.0000 -89934.8073 0.0000 -89934.8073 -89934.8073 0.0000 -4143.7892 -4162.7852 373612.4489 -4143.7892 -4162.7852 PRESSURE: 1181 -4239.35 -43.9978 -35.8181 -43.9978 -4309.52 128.123 -35.8181 128.123 -3728.82 GPRESSURE: 1181 -4286.2 -47.9296 -40.8597 -40.2705 -4364.19 120.579 -48.6271 127.736 -3768.3 ENERGY: 1181 3059.6580 3997.1441 5680.0310 12.3734 -106735.8662 4078.4945 0.0000 0.0000 0.0000 -89908.1651 0.0000 -89908.1651 -89908.1651 0.0000 -4092.5640 -4139.5639 373612.4489 -4092.5640 -4139.5639 LINE MINIMIZER BRACKET: DX 0.000642428 0.00128486 DU -0.846045 26.6422 DUDX -8693.09 6004.03 35398.7 PRESSURE: 1182 -4297.95 -40.6227 -39.9865 -40.6227 -4366.08 123.255 -39.9865 123.255 -3802.96 GPRESSURE: 1182 -4307.35 -45.4483 -38.9828 -40.9125 -4379.63 119.764 -46.6857 126.936 -3816.04 ENERGY: 1182 3039.8843 3989.8596 5680.2562 12.2401 -106732.0346 4074.2092 0.0000 0.0000 0.0000 -89935.5851 0.0000 -89935.5851 -89935.5851 0.0000 -4155.6659 -4167.6729 373612.4489 -4155.6659 -4167.6729 LINE MINIMIZER BRACKET: DX 0.000378996 0.000263432 DU -1.62383 0.77779 DUDX -8693.09 -22.2385 6004.03 LINE MINIMIZER REDUCING GRADIENT FROM 23151.3 TO 23.1513 PRESSURE: 1183 -4300.84 -40.1729 -37.5048 -40.1729 -4361.31 116.941 -37.5048 116.941 -3810.78 GPRESSURE: 1183 -4307.81 -44.1697 -38.4025 -39.9614 -4374.04 114.818 -45.4417 121.099 -3820.45 ENERGY: 1183 3041.1557 3992.0229 5679.8054 12.0874 -106745.9285 4075.4476 0.0000 0.0000 0.0000 -89945.4095 0.0000 -89945.4095 -89945.4095 0.0000 -4157.6422 -4167.4303 373612.4489 -4157.6422 -4167.4303 PRESSURE: 1184 -4306.62 -39.756 -34.9314 -39.756 -4359.06 110.745 -34.9314 110.745 -3821.51 GPRESSURE: 1184 -4308.71 -42.9838 -37.6849 -39.1142 -4368.51 109.947 -44.0484 115.357 -3825.12 ENERGY: 1184 3048.4055 3996.0744 5679.4525 12.1210 -106759.8688 4077.2503 0.0000 0.0000 0.0000 -89946.5651 0.0000 -89946.5651 -89946.5651 0.0000 -4162.3963 -4167.4487 373612.4489 -4162.3963 -4167.4487 PRESSURE: 1185 -4326.38 -38.7851 -29.7871 -38.7851 -4362.67 98.7869 -29.7871 98.7869 -3851.51 GPRESSURE: 1185 -4311.33 -40.665 -36.0986 -37.4688 -4358.19 100.503 -41.1061 104.196 -3835.07 ENERGY: 1185 3080.8586 4009.8552 5679.0432 12.7670 -106787.8342 4082.5462 0.0000 0.0000 0.0000 -89922.7641 0.0000 -89922.7641 -89922.7641 0.0000 -4180.1848 -4168.1987 373612.4489 -4180.1848 -4168.1987 LINE MINIMIZER BRACKET: DX 0.000613484 0.00122697 DU -1.15568 23.8011 DUDX -8996.06 5175.5 33595.5 PRESSURE: 1186 -4304.24 -39.9105 -35.9151 -39.9105 -4359.62 113.008 -35.9151 113.008 -3817.3 GPRESSURE: 1186 -4308.41 -43.4115 -37.9933 -39.4181 -4370.56 111.729 -44.6048 117.456 -3823.43 ENERGY: 1186 3045.0537 3994.3698 5679.5705 12.0867 -106754.8047 4076.5240 0.0000 0.0000 0.0000 -89947.2000 0.0000 -89947.2000 -89947.2000 0.0000 -4160.3842 -4167.4644 373612.4489 -4160.3842 -4167.4644 LINE MINIMIZER BRACKET: DX 0.000388597 0.000224887 DU -1.79053 0.634847 DUDX -8996.06 -21.9666 5175.5 LINE MINIMIZER REDUCING GRADIENT FROM 20449.4 TO 20.4494 PRESSURE: 1187 -4308.62 -41.8544 -37.0863 -41.8544 -4367.65 116.554 -37.0863 116.554 -3828.37 GPRESSURE: 1187 -4307.38 -43.5989 -39.2491 -41.0794 -4369.83 112.507 -42.9102 117.341 -3825.68 ENERGY: 1187 3047.1913 3996.4071 5678.9667 12.0959 -106768.9428 4077.8552 0.0000 0.0000 0.0000 -89956.4266 0.0000 -89956.4266 -89956.4266 0.0000 -4168.2105 -4167.6300 373612.4489 -4168.2105 -4167.6300 PRESSURE: 1188 -4315.27 -43.859 -38.3889 -43.859 -4378.2 120.007 -38.3889 120.007 -3841.87 GPRESSURE: 1188 -4306.47 -43.8201 -40.5962 -42.7732 -4369.45 113.254 -41.3032 117.201 -3827.99 ENERGY: 1188 3053.7646 4000.0845 5678.4518 12.2700 -106783.1794 4079.6650 0.0000 0.0000 0.0000 -89958.9435 0.0000 -89958.9435 -89958.9435 0.0000 -4178.4499 -4167.9702 373612.4489 -4178.4499 -4167.9702 PRESSURE: 1189 -4335.49 -48.04 -40.9942 -48.04 -4406.53 126.699 -40.9942 126.699 -3876.14 GPRESSURE: 1189 -4305.06 -44.3635 -43.1895 -46.2824 -4369.35 114.717 -37.988 116.867 -3832.77 ENERGY: 1189 3080.2855 4012.3419 5677.6884 13.1046 -106811.8304 4084.7200 0.0000 0.0000 0.0000 -89943.6899 0.0000 -89943.6899 -89943.6899 0.0000 -4206.0537 -4169.0605 373612.4489 -4206.0537 -4169.0605 LINE MINIMIZER BRACKET: DX 0.000621262 0.00124252 DU -2.51693 15.2536 DUDX -9563.43 1336.06 23193.4 PRESSURE: 1190 -4314.37 -43.5993 -38.2164 -43.5993 -4376.81 119.578 -38.2164 119.578 -3840.09 GPRESSURE: 1190 -4306.62 -43.7818 -40.4211 -42.5534 -4369.53 113.157 -41.4936 117.214 -3827.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 3052.7081 3999.5396 5678.5108 12.2395 -106781.4476 4079.4146 0.0000 0.0000 0.0000 -89959.0351 0.0000 -89959.0351 -89959.0351 0.0000 -4177.0894 -4167.9582 373612.4489 -4177.0894 -4167.9582 LINE MINIMIZER BRACKET: DX 0.000544226 7.70359e-05 DU -2.60848 0.0915556 DUDX -9563.43 -16.294 1336.06 LINE MINIMIZER REDUCING GRADIENT FROM 19316.8 TO 19.3168 PRESSURE: 1191 -4309.08 -42.2028 -37.8385 -42.2028 -4371.99 125.272 -37.8385 125.272 -3832.11 GPRESSURE: 1191 -4316.51 -40.7856 -40.386 -40.661 -4371.54 118.317 -38.5456 120.066 -3826.15 ENERGY: 1191 3047.3717 3999.0082 5677.9846 12.2438 -106784.3971 4080.2992 0.0000 0.0000 0.0000 -89967.4896 0.0000 -89967.4896 -89967.4896 0.0000 -4171.0633 -4171.4009 373612.4489 -4171.0633 -4171.4009 PRESSURE: 1192 -4305.99 -40.7982 -37.324 -40.7982 -4369.55 131.024 -37.324 131.024 -3826.47 GPRESSURE: 1192 -4326.62 -37.8362 -40.2445 -38.8206 -4373.95 123.52 -35.4887 122.986 -3824.8 ENERGY: 1192 3045.9965 4000.2558 5677.5446 12.3346 -106787.5329 4081.5932 0.0000 0.0000 0.0000 -89969.8081 0.0000 -89969.8081 -89969.8081 0.0000 -4167.3352 -4175.1253 373612.4489 -4167.3352 -4175.1253 PRESSURE: 1193 -4305.92 -38.0465 -35.8933 -38.0465 -4371.03 142.747 -35.8933 142.747 -3821.78 GPRESSURE: 1193 -4347.04 -32.1757 -39.653 -35.3738 -4379.26 134.087 -29.0666 129.052 -3822.35 ENERGY: 1193 3055.0986 4008.0975 5676.9244 12.7776 -106793.8504 4085.4072 0.0000 0.0000 0.0000 -89955.5450 0.0000 -89955.5450 -89955.5450 0.0000 -4166.2420 -4182.8809 373612.4489 -4166.2420 -4182.8809 LINE MINIMIZER BRACKET: DX 0.000604213 0.00120843 DU -2.31855 14.2631 DUDX -8946.09 1415.16 22117.8 PRESSURE: 1194 -4306.32 -40.9811 -37.3948 -40.9811 -4369.77 130.259 -37.3948 130.259 -3827.11 GPRESSURE: 1194 -4325.29 -38.2237 -40.263 -39.0591 -4373.64 122.832 -35.9013 122.602 -3824.99 ENERGY: 1194 3045.9512 3999.9840 5677.5989 12.3173 -106787.1286 4081.3951 0.0000 0.0000 0.0000 -89969.8822 0.0000 -89969.8822 -89969.8822 0.0000 -4167.7334 -4174.6364 373612.4489 -4167.7334 -4174.6364 LINE MINIMIZER BRACKET: DX 0.000522817 8.13959e-05 DU -2.39262 0.0740668 DUDX -8946.09 19.8727 1415.16 PRESSURE: 1195 -4306.52 -41.0798 -37.4397 -41.0798 -4369.93 129.752 -37.4397 129.752 -3827.53 GPRESSURE: 1195 -4324.4 -38.4546 -40.2756 -39.1938 -4373.43 122.373 -36.1669 122.341 -3825.09 ENERGY: 1195 3045.9600 3999.8264 5677.6345 12.3070 -106786.8537 4081.2717 0.0000 0.0000 0.0000 -89969.8541 0.0000 -89969.8541 -89969.8541 0.0000 -4167.9936 -4174.3077 373612.4489 -4167.9936 -4174.3077 LINE MINIMIZER BRACKET: DX 5.22817e-05 8.13959e-05 DU -0.0281065 0.0740668 DUDX -876.399 19.8727 1415.16 PRESSURE: 1196 -4306.34 -40.9907 -37.4053 -40.9907 -4369.78 130.208 -37.4053 130.208 -3827.15 GPRESSURE: 1196 -4325.2 -38.2467 -40.2701 -39.0724 -4373.61 122.786 -35.9335 122.576 -3825 ENERGY: 1196 3045.9508 3999.9676 5677.6024 12.3162 -106787.1024 4081.3826 0.0000 0.0000 0.0000 -89969.8828 0.0000 -89969.8828 -89969.8828 0.0000 -4167.7601 -4174.6049 373612.4489 -4167.7601 -4174.6049 LINE MINIMIZER BRACKET: DX 4.70535e-05 5.22817e-06 DU -0.0287265 0.000620067 DUDX -876.399 -69.7488 19.8727 PRESSURE: 1197 -4306.34 -40.9893 -37.405 -40.9893 -4369.78 130.218 -37.405 130.218 -3827.15 GPRESSURE: 1197 -4325.22 -38.2427 -40.2706 -39.0701 -4373.62 122.795 -35.9291 122.582 -3825 ENERGY: 1197 3045.9508 3999.9707 5677.6017 12.3164 -106787.1079 4081.3849 0.0000 0.0000 0.0000 -89969.8833 0.0000 -89969.8833 -89969.8833 0.0000 -4167.7557 -4174.6111 373612.4489 -4167.7557 -4174.6111 LINE MINIMIZER BRACKET: DX 9.68034e-07 4.26013e-06 DU -0.000485681 0.00110575 DUDX -69.7488 -53.1567 19.8727 PRESSURE: 1198 -4306.33 -40.9883 -37.4035 -40.9883 -4369.78 130.222 -37.4035 130.222 -3827.14 GPRESSURE: 1198 -4325.22 -38.2406 -40.2693 -39.0688 -4373.62 122.799 -35.9259 122.584 -3824.99 ENERGY: 1198 3045.9508 3999.9720 5677.6015 12.3165 -106787.1091 4081.3859 0.0000 0.0000 0.0000 -89969.8824 0.0000 -89969.8824 -89969.8824 0.0000 -4167.7527 -4174.6129 373612.4489 -4167.7527 -4174.6129 LINE MINIMIZER BRACKET: DX 9.68034e-07 4.26013e-07 DU -0.000485681 0.000896646 DUDX -69.7488 -53.1567 -45.8496 PRESSURE: 1199 -4306.34 -40.9893 -37.405 -40.9893 -4369.78 130.218 -37.405 130.218 -3827.15 GPRESSURE: 1199 -4325.22 -38.2427 -40.2706 -39.0701 -4373.62 122.795 -35.9291 122.582 -3825 ENERGY: 1199 3045.9508 3999.9707 5677.6017 12.3164 -106787.1079 4081.3849 0.0000 0.0000 0.0000 -89969.8833 0.0000 -89969.8833 -89969.8833 0.0000 -4167.7557 -4174.6111 373612.4489 -4167.7557 -4174.6111 LINE MINIMIZER REDUCING GRADIENT FROM 16855.7 TO 16.8557 PRESSURE: 1200 -4297.61 -40.5997 -41.0398 -40.5997 -4362 125.926 -41.0398 125.926 -3824.21 GPRESSURE: 1200 -4322.4 -38.4222 -43.859 -39.8055 -4373.07 122.66 -37.3582 120.787 -3834.52 TIMING: 1200 CPU: 198.675, 0.165272/step Wall: 198.675, 0.165272/step, 0.128545 hours remaining, 2589.367188 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 3039.8018 3997.8758 5677.3184 12.1641 -106786.3542 4081.6879 0.0000 0.0000 0.0000 -89977.5062 0.0000 -89977.5062 -89977.5062 0.0000 -4161.2725 -4176.6642 373612.4489 -4161.2725 -4176.6642 PRESSURE: 1201 -4290.66 -40.1384 -44.6869 -40.1384 -4356.14 121.689 -44.6869 121.689 -3823.14 GPRESSURE: 1201 -4319.81 -38.5792 -47.4558 -40.5036 -4372.84 122.588 -38.7891 119.068 -3844.22 ENERGY: 1201 3037.1105 3997.2716 5677.1053 12.1360 -106785.7017 4082.3240 0.0000 0.0000 0.0000 -89979.7543 0.0000 -89979.7543 -89979.7543 0.0000 -4156.6471 -4178.9560 373612.4489 -4156.6471 -4178.9560 PRESSURE: 1202 -4281.99 -39.0735 -52.0363 -39.0735 -4349.77 113.057 -52.0363 113.057 -3826.34 GPRESSURE: 1202 -4315.2 -38.8843 -54.6998 -41.8946 -4372.95 122.301 -41.6853 115.522 -3863.84 ENERGY: 1202 3042.0933 4000.5401 5676.8923 12.4514 -106784.4399 4084.5957 0.0000 0.0000 0.0000 -89967.8671 0.0000 -89967.8671 -89967.8671 0.0000 -4152.7006 -4183.9954 373612.4489 -4152.7006 -4183.9954 LINE MINIMIZER BRACKET: DX 0.000614523 0.00122905 DU -2.24804 11.8872 DUDX -8032.83 787.515 18431.4 PRESSURE: 1203 -4291.25 -40.186 -44.3185 -40.186 -4356.64 122.11 -44.3185 122.11 -3823.19 GPRESSURE: 1203 -4320.04 -38.5629 -47.0917 -40.4336 -4372.85 122.593 -38.6425 119.238 -3843.26 ENERGY: 1203 3037.2241 3997.2649 5677.1234 12.1333 -106785.7638 4082.2454 0.0000 0.0000 0.0000 -89979.7727 0.0000 -89979.7727 -89979.7727 0.0000 -4157.0275 -4178.7169 373612.4489 -4157.0275 -4178.7169 LINE MINIMIZER BRACKET: DX 0.00055307 6.14523e-05 DU -2.26643 0.0183887 DUDX -8032.83 -94.5791 787.515 PRESSURE: 1204 -4291.18 -40.1852 -44.3651 -40.1852 -4356.58 122.061 -44.3651 122.061 -3823.18 GPRESSURE: 1204 -4320.01 -38.5688 -47.1378 -40.447 -4372.85 122.594 -38.6625 119.219 -3843.38 ENERGY: 1204 3037.2087 3997.2649 5677.1212 12.1335 -106785.7540 4082.2547 0.0000 0.0000 0.0000 -89979.7711 0.0000 -89979.7711 -89979.7711 0.0000 -4156.9785 -4178.7431 373612.4489 -4156.9785 -4178.7431 LINE MINIMIZER BRACKET: DX 0.00055307 7.37924e-06 DU -2.26643 0.00159848 DUDX -8032.83 -94.5791 11.3541 LINE MINIMIZER REDUCING GRADIENT FROM 18241.7 TO 18.2417 PRESSURE: 1205 -4315.36 -37.2514 -46.4625 -37.2514 -4369.22 120.616 -46.4625 120.616 -3827.75 GPRESSURE: 1205 -4328.35 -36.8481 -48.9269 -39.7621 -4374.12 122.161 -39.2054 118.466 -3841.21 ENERGY: 1205 3038.6925 3996.6111 5676.8630 12.0765 -106794.2436 4082.5395 0.0000 0.0000 0.0000 -89987.4610 0.0000 -89987.4610 -89987.4610 0.0000 -4170.7766 -4181.2273 373612.4489 -4170.7766 -4181.2273 PRESSURE: 1206 -4341.28 -34.1387 -48.5342 -34.1387 -4383.53 119.228 -48.5342 119.228 -3834.16 GPRESSURE: 1206 -4336.88 -34.9825 -50.6558 -38.9312 -4375.48 121.757 -39.6781 117.739 -3839.15 ENERGY: 1206 3043.4326 3997.2217 5676.6713 12.1492 -106802.7782 4083.1731 0.0000 0.0000 0.0000 -89990.1303 0.0000 -89990.1303 -89990.1303 0.0000 -4186.3216 -4183.8365 373612.4489 -4186.3216 -4183.8365 PRESSURE: 1207 -4398.08 -27.7942 -52.6909 -27.7942 -4417.64 116.585 -52.6909 116.585 -3852.66 GPRESSURE: 1207 -4354.25 -31.2443 -54.0453 -37.255 -4378.94 121.012 -40.5007 116.316 -3835.54 ENERGY: 1207 3062.6702 4002.2441 5676.4849 12.6853 -106820.1198 4085.4857 0.0000 0.0000 0.0000 -89980.5495 0.0000 -89980.5495 -89980.5495 0.0000 -4222.7944 -4189.5754 373612.4489 -4222.7944 -4189.5754 LINE MINIMIZER BRACKET: DX 0.000560707 0.00112141 DU -2.6693 9.58077 DUDX -9304.27 -370.47 17494.7 PRESSURE: 1208 -4346.66 -33.5253 -48.9417 -33.5253 -4386.63 118.96 -48.9417 118.96 -3835.73 GPRESSURE: 1208 -4338.6 -34.6247 -50.9928 -38.7794 -4375.8 121.682 -39.7604 117.6 -3838.83 ENERGY: 1208 3044.7711 3997.4957 5676.6409 12.1793 -106804.5214 4083.3416 0.0000 0.0000 0.0000 -89990.0927 0.0000 -89990.0927 -89990.0927 0.0000 -4189.6720 -4184.4070 373612.4489 -4189.6720 -4184.4070 LINE MINIMIZER BRACKET: DX 0.000560707 0.000112141 DU -2.6693 0.0375629 DUDX -9304.27 -370.47 1416.09 PRESSURE: 1209 -4342.68 -33.9671 -48.6423 -33.9671 -4384.35 119.153 -48.6423 119.153 -3834.56 GPRESSURE: 1209 -4337.32 -34.8784 -50.7463 -38.8801 -4375.58 121.733 -39.7009 117.698 -3839.07 ENERGY: 1209 3043.7715 3997.2887 5676.6630 12.1566 -106803.2390 4083.2160 0.0000 0.0000 0.0000 -89990.1431 0.0000 -89990.1431 -89990.1431 0.0000 -4187.1980 -4183.9887 373612.4489 -4187.1980 -4183.9887 LINE MINIMIZER BRACKET: DX 2.94467e-05 8.26948e-05 DU -0.0128032 0.0503661 DUDX -370.47 98.6439 1416.09 PRESSURE: 1210 -4342.54 -33.9849 -48.63 -33.9849 -4384.27 119.16 -48.63 119.16 -3834.52 GPRESSURE: 1210 -4337.28 -34.8895 -50.7356 -38.8859 -4375.57 121.736 -39.6971 117.703 -3839.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 3043.7372 3997.2819 5676.6639 12.1558 -106803.1957 4083.2116 0.0000 0.0000 0.0000 -89990.1452 0.0000 -89990.1452 -89990.1452 0.0000 -4187.1130 -4183.9764 373612.4489 -4187.1130 -4183.9764 LINE MINIMIZER BRACKET: DX 2.6502e-05 2.94467e-06 DU -0.0149356 0.00213242 DUDX -370.47 51.7301 98.6439 PRESSURE: 1211 -4342.41 -33.9984 -48.6199 -33.9984 -4384.2 119.166 -48.6199 119.166 -3834.48 GPRESSURE: 1211 -4337.24 -34.8971 -50.727 -38.8883 -4375.56 121.736 -39.6947 117.705 -3839.08 ENERGY: 1211 3043.7064 3997.2757 5676.6646 12.1552 -106803.1518 4083.2077 0.0000 0.0000 0.0000 -89990.1421 0.0000 -89990.1421 -89990.1421 0.0000 -4187.0315 -4183.9602 373612.4489 -4187.0315 -4183.9602 LINE MINIMIZER BRACKET: DX 2.6502e-06 2.94467e-06 DU -0.00310998 0.00213242 DUDX 9.50361 51.7301 98.6439 PRESSURE: 1212 -4342.54 -33.9849 -48.63 -33.9849 -4384.27 119.16 -48.63 119.16 -3834.52 GPRESSURE: 1212 -4337.28 -34.8895 -50.7356 -38.8859 -4375.57 121.736 -39.6971 117.703 -3839.08 ENERGY: 1212 3043.7372 3997.2819 5676.6639 12.1558 -106803.1957 4083.2116 0.0000 0.0000 0.0000 -89990.1452 0.0000 -89990.1452 -89990.1452 0.0000 -4187.1130 -4183.9764 373612.4489 -4187.1130 -4183.9764 LINE MINIMIZER REDUCING GRADIENT FROM 17479.7 TO 17.4797 PRESSURE: 1213 -4355.1 -37.1231 -52.6606 -37.1231 -4405.39 119.814 -52.6606 119.814 -3859.47 GPRESSURE: 1213 -4333.96 -37.3978 -54.8028 -40.5087 -4378.9 123.169 -43.015 118.613 -3843.05 ENERGY: 1213 3047.7588 3997.1278 5676.3467 12.1913 -106814.4341 4083.5041 0.0000 0.0000 0.0000 -89997.5054 0.0000 -89997.5054 -89997.5054 0.0000 -4206.6542 -4185.3064 373612.4489 -4206.6542 -4185.3064 PRESSURE: 1214 -4369.24 -40.2387 -56.7056 -40.2387 -4428.12 120.424 -56.7056 120.424 -3885.98 GPRESSURE: 1214 -4330.72 -39.8374 -58.8597 -42.0781 -4382.35 124.563 -46.3209 119.465 -3847.01 ENERGY: 1214 3054.8832 3998.2956 5676.0841 12.2747 -106825.6528 4084.0951 0.0000 0.0000 0.0000 -90000.0201 0.0000 -90000.0201 -90000.0201 0.0000 -4227.7808 -4186.6949 373612.4489 -4227.7808 -4186.6949 PRESSURE: 1215 -4402.29 -46.7721 -64.8477 -46.7721 -4478.46 121.564 -64.8477 121.564 -3944.27 GPRESSURE: 1215 -4324.51 -44.8934 -66.9456 -45.4073 -4389.62 127.257 -52.8908 121.062 -3855.45 ENERGY: 1215 3078.4703 4004.5966 5675.7244 12.5869 -106848.2412 4086.1715 0.0000 0.0000 0.0000 -89990.6916 0.0000 -89990.6916 -89990.6916 0.0000 -4275.0101 -4189.8608 373612.4489 -4275.0101 -4189.8608 LINE MINIMIZER BRACKET: DX 0.000554508 0.00110902 DU -2.51467 9.32846 DUDX -8868.3 -243.606 17052.4 PRESSURE: 1216 -4372.31 -40.8841 -57.5241 -40.8841 -4432.87 120.565 -57.5241 120.565 -3891.53 GPRESSURE: 1216 -4330.13 -40.3441 -59.6778 -42.4096 -4383.06 124.86 -46.9873 119.652 -3847.87 ENERGY: 1216 3056.6810 3998.6878 5676.0382 12.2972 -106827.9318 4084.2490 0.0000 0.0000 0.0000 -89999.9786 0.0000 -89999.9786 -89999.9786 0.0000 -4232.2355 -4187.0193 373612.4489 -4232.2355 -4187.0193 LINE MINIMIZER BRACKET: DX 0.000554508 0.000110902 DU -2.51467 0.0415264 DUDX -8868.3 -243.606 1483.05 PRESSURE: 1217 -4369.84 -40.3587 -56.8687 -40.3587 -4429.04 120.448 -56.8687 120.448 -3887.07 GPRESSURE: 1217 -4330.6 -39.9295 -59.0221 -42.1368 -4382.47 124.616 -46.4536 119.497 -3847.19 ENERGY: 1217 3055.2277 3998.3688 5676.0749 12.2790 -106826.0969 4084.1245 0.0000 0.0000 0.0000 -90000.0222 0.0000 -90000.0222 -90000.0222 0.0000 -4228.6484 -4186.7537 373612.4489 -4228.6484 -4186.7537 LINE MINIMIZER BRACKET: DX 2.18561e-05 8.90456e-05 DU -0.00207607 0.0436025 DUDX -243.606 96.5996 1483.05 PRESSURE: 1218 -4369.69 -40.327 -56.824 -40.327 -4428.81 120.441 -56.824 120.441 -3886.79 GPRESSURE: 1218 -4330.64 -39.905 -58.9777 -42.1207 -4382.44 124.602 -46.4166 119.487 -3847.14 ENERGY: 1218 3055.1404 3998.3501 5676.0772 12.2779 -106825.9873 4084.1170 0.0000 0.0000 0.0000 -90000.0247 0.0000 -90000.0247 -90000.0247 0.0000 -4228.4319 -4186.7415 373612.4489 -4228.4319 -4186.7415 LINE MINIMIZER BRACKET: DX 1.63461e-05 5.50998e-06 DU -0.00461299 0.00253692 DUDX -243.606 10.7978 96.5996 LINE MINIMIZER REDUCING GRADIENT FROM 17692.7 TO 17.6927 PRESSURE: 1219 -4367.1 -36.9618 -54.5488 -36.9618 -4419.76 119.32 -54.5488 119.32 -3881.24 GPRESSURE: 1219 -4336.99 -38.8725 -57.3172 -40.2594 -4382.94 123.541 -45.2216 117.549 -3846.92 ENERGY: 1219 3052.5383 3996.1059 5675.7669 12.1764 -106828.2524 4084.5970 0.0000 0.0000 0.0000 -90007.0679 0.0000 -90007.0679 -90007.0679 0.0000 -4222.6984 -4188.9478 373612.4489 -4222.6984 -4188.9478 PRESSURE: 1220 -4366.25 -33.7152 -52.2041 -33.7152 -4412.36 118.068 -52.2041 118.068 -3877.53 GPRESSURE: 1220 -4343.63 -37.9526 -55.56 -38.5089 -4383.65 122.395 -43.9289 115.513 -3847.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 3052.9095 3995.0817 5675.5109 12.1660 -106830.6906 4085.3607 0.0000 0.0000 0.0000 -90009.6617 0.0000 -90009.6617 -90009.6617 0.0000 -4218.7123 -4191.4374 373612.4489 -4218.7123 -4191.4374 PRESSURE: 1221 -4369.32 -27.2773 -47.5276 -27.2773 -4402.23 115.472 -47.5276 115.472 -3875.08 GPRESSURE: 1221 -4357.35 -36.1407 -51.9985 -35.0332 -4385.46 120.161 -41.2726 111.439 -3847.66 ENERGY: 1221 3062.5791 3996.6867 5675.1644 12.4154 -106835.6592 4087.7407 0.0000 0.0000 0.0000 -90001.0730 0.0000 -90001.0730 -90001.0730 0.0000 -4215.5412 -4196.8224 373612.4489 -4215.5412 -4196.8224 LINE MINIMIZER BRACKET: DX 0.000531362 0.00106272 DU -2.5938 8.58876 DUDX -9084.16 -475.733 16746.2 PRESSURE: 1222 -4366.29 -33.0672 -51.7135 -33.0672 -4411.06 117.818 -51.7135 117.818 -3876.97 GPRESSURE: 1222 -4345 -37.7688 -55.1866 -38.1591 -4383.8 122.173 -43.6429 115.108 -3847.05 ENERGY: 1222 3053.3407 3995.0231 5675.4663 12.1748 -106831.1787 4085.5475 0.0000 0.0000 0.0000 -90009.6262 0.0000 -90009.6262 -90009.6262 0.0000 -4218.1037 -4191.9481 373612.4489 -4218.1037 -4191.9481 LINE MINIMIZER BRACKET: DX 0.000531362 0.000106272 DU -2.5938 0.0354983 DUDX -9084.16 -475.733 1245.97 PRESSURE: 1223 -4366.25 -33.5261 -52.0635 -33.5261 -4411.98 117.976 -52.0635 117.976 -3877.34 GPRESSURE: 1223 -4344.03 -37.9004 -55.4543 -38.4061 -4383.7 122.31 -43.8487 115.376 -3847.01 ENERGY: 1223 3053.0238 3995.0594 5675.4976 12.1682 -106830.8276 4085.4144 0.0000 0.0000 0.0000 -90009.6641 0.0000 -90009.6641 -90009.6641 0.0000 -4218.5205 -4191.5803 373612.4489 -4218.5205 -4191.5803 LINE MINIMIZER BRACKET: DX 3.12173e-05 7.50551e-05 DU -0.00242752 0.0379258 DUDX -475.733 29.9508 1245.97 PRESSURE: 1224 -4366.25 -33.5495 -52.0814 -33.5495 -4412.03 117.996 -52.0814 117.996 -3877.36 GPRESSURE: 1224 -4343.97 -37.9048 -55.4668 -38.4186 -4383.69 122.33 -43.8581 115.402 -3847.01 ENERGY: 1224 3053.0073 3995.0623 5675.4994 12.1679 -106830.8063 4085.4069 0.0000 0.0000 0.0000 -90009.6625 0.0000 -90009.6625 -90009.6625 0.0000 -4218.5444 -4191.5578 373612.4489 -4218.5444 -4191.5578 LINE MINIMIZER BRACKET: DX 4.34016e-06 7.50551e-05 DU -0.001665 0.0379258 DUDX -40.3226 29.9508 1245.97 PRESSURE: 1225 -4366.25 -33.5282 -52.0664 -33.5282 -4411.98 117.977 -52.0664 117.977 -3877.34 GPRESSURE: 1225 -4344.02 -37.9006 -55.4565 -38.4071 -4383.7 122.312 -43.8507 115.377 -3847.01 ENERGY: 1225 3053.0222 3995.0597 5675.4978 12.1682 -106830.8267 4085.4136 0.0000 0.0000 0.0000 -90009.6652 0.0000 -90009.6652 -90009.6652 0.0000 -4218.5241 -4191.5792 373612.4489 -4218.5241 -4191.5792 LINE MINIMIZER BRACKET: DX 3.90614e-06 4.34016e-07 DU -0.00267718 0.00101217 DUDX -40.3226 22.9214 29.9508 PRESSURE: 1226 -4366.25 -33.5306 -52.0681 -33.5306 -4411.99 117.978 -52.0681 117.978 -3877.35 GPRESSURE: 1226 -4344.02 -37.9013 -55.4578 -38.4083 -4383.7 122.313 -43.8516 115.379 -3847.01 ENERGY: 1226 3053.0207 3995.0600 5675.4979 12.1681 -106830.8250 4085.4130 0.0000 0.0000 0.0000 -90009.6653 0.0000 -90009.6653 -90009.6653 0.0000 -4218.5265 -4191.5775 373612.4489 -4218.5265 -4191.5775 LINE MINIMIZER BRACKET: DX 3.51553e-06 3.90614e-07 DU -0.00279096 0.000113777 DUDX -40.3226 16.5929 22.9214 LINE MINIMIZER REDUCING GRADIENT FROM 17154.9 TO 17.1549 PRESSURE: 1227 -4347.15 -34.7851 -51.8853 -34.7851 -4385.55 116.085 -51.8853 116.085 -3851.57 GPRESSURE: 1227 -4339.6 -38.615 -55.0403 -40.4219 -4376.76 120.984 -44.3331 114.151 -3841.38 ENERGY: 1227 3046.4254 3992.0919 5675.1693 12.1086 -106828.4990 4085.7566 0.0000 0.0000 0.0000 -90016.9472 0.0000 -90016.9472 -90016.9472 0.0000 -4194.7586 -4185.9127 373612.4489 -4194.7586 -4185.9127 PRESSURE: 1228 -4329.35 -36.0332 -51.6926 -36.0332 -4360.4 114.097 -51.6926 114.097 -3827.11 GPRESSURE: 1228 -4335.11 -39.3395 -54.5987 -42.4473 -4369.75 119.557 -44.7967 112.812 -3835.66 ENERGY: 1228 3042.0616 3990.0680 5674.8833 12.1574 -106826.0704 4086.3561 0.0000 0.0000 0.0000 -90020.5441 0.0000 -90020.5441 -90020.5441 0.0000 -4172.2861 -4180.1750 373612.4489 -4172.2861 -4180.1750 PRESSURE: 1229 -4298.2 -38.6176 -51.3264 -38.6176 -4314.59 110.194 -51.3264 110.194 -3782.7 GPRESSURE: 1229 -4326.58 -40.9502 -53.6931 -46.6552 -4356.21 116.736 -45.7056 110.17 -3824.51 ENERGY: 1229 3040.0264 3988.8490 5674.4395 12.5798 -106821.4896 4088.3251 0.0000 0.0000 0.0000 -90017.2699 0.0000 -90017.2699 -90017.2699 0.0000 -4131.8298 -4169.1029 373612.4489 -4131.8298 -4169.1029 LINE MINIMIZER BRACKET: DX 0.000522095 0.00104419 DU -3.59687 3.27417 DUDX -10376 -3599.59 9951.25 PRESSURE: 1230 -4320.44 -36.7539 -51.5719 -36.7539 -4347.54 113.036 -51.5719 113.036 -3814.68 GPRESSURE: 1230 -4332.78 -39.7918 -54.3391 -43.5941 -4366.04 118.79 -45.0172 112.092 -3832.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 3040.6441 3989.3731 5674.7479 12.2279 -106824.8093 4086.7816 0.0000 0.0000 0.0000 -90021.0346 0.0000 -90021.0346 -90021.0346 0.0000 -4160.8885 -4177.1631 373612.4489 -4160.8885 -4177.1631 LINE MINIMIZER BRACKET: DX 0.000279031 0.000765159 DU -0.490576 3.76474 DUDX -3599.59 21.318 9951.25 PRESSURE: 1231 -4321.32 -36.6799 -51.5951 -36.6799 -4348.8 113.14 -51.5951 113.14 -3815.9 GPRESSURE: 1231 -4333.01 -39.7443 -54.3758 -43.476 -4366.4 118.866 -45.0067 112.164 -3832.97 ENERGY: 1231 3040.7572 3989.4305 5674.7609 12.2195 -106824.9317 4086.7357 0.0000 0.0000 0.0000 -90021.0279 0.0000 -90021.0279 -90021.0279 0.0000 -4162.0063 -4177.4600 373612.4489 -4162.0063 -4177.4600 LINE MINIMIZER BRACKET: DX 2.79031e-05 0.000765159 DU -0.00675541 3.76474 DUDX -340.781 21.318 9951.25 PRESSURE: 1232 -4320.54 -36.7443 -51.5726 -36.7443 -4347.68 113.042 -51.5726 113.042 -3814.8 GPRESSURE: 1232 -4332.81 -39.7845 -54.3413 -43.5801 -4366.09 118.794 -45.0145 112.095 -3832.7 ENERGY: 1232 3040.6552 3989.3787 5674.7492 12.2271 -106824.8287 4086.7769 0.0000 0.0000 0.0000 -90021.0416 0.0000 -90021.0416 -90021.0416 0.0000 -4161.0075 -4177.2003 373612.4489 -4161.0075 -4177.2003 LINE MINIMIZER BRACKET: DX 2.51128e-05 2.79031e-06 DU -0.0137019 0.00694653 DUDX -340.781 -14.8942 21.318 LINE MINIMIZER REDUCING GRADIENT FROM 18627.3 TO 18.6273 PRESSURE: 1233 -4321.76 -38.1526 -50.6061 -38.1526 -4353.97 115.157 -50.6061 115.157 -3822.4 GPRESSURE: 1233 -4332.63 -40.92 -54.0974 -45.323 -4369.74 120.212 -45.6675 113.965 -3834.84 ENERGY: 1233 3041.6574 3989.4117 5674.4732 12.2582 -106833.6580 4087.9078 0.0000 0.0000 0.0000 -90027.9496 0.0000 -90027.9496 -90027.9496 0.0000 -4166.0453 -4179.0715 373612.4489 -4166.0453 -4179.0715 PRESSURE: 1234 -4324.65 -39.6548 -49.6842 -39.6548 -4362 117.236 -49.6842 117.236 -3831.68 GPRESSURE: 1234 -4332.74 -42.1651 -53.8529 -47.1822 -4373.74 121.627 -46.3093 115.818 -3837.22 ENERGY: 1234 3045.7031 3990.3693 5674.2428 12.3345 -106842.6413 4089.2874 0.0000 0.0000 0.0000 -90030.7042 0.0000 -90030.7042 -90030.7042 0.0000 -4172.7779 -4181.2347 373612.4489 -4172.7779 -4181.2347 PRESSURE: 1235 -4335.26 -42.7691 -47.865 -42.7691 -4382.36 121.405 -47.865 121.405 -3854.71 GPRESSURE: 1235 -4333.59 -44.8099 -53.2667 -51.06 -4381.92 124.549 -47.4622 119.61 -3842.15 ENERGY: 1235 3062.9408 3995.0614 5673.9185 12.6219 -106860.5424 4092.7965 0.0000 0.0000 0.0000 -90023.2032 0.0000 -90023.2032 -90023.2032 0.0000 -4190.7789 -4185.8865 373612.4489 -4190.7789 -4185.8865 LINE MINIMIZER BRACKET: DX 0.000486177 0.000972353 DU -2.75463 7.50099 DUDX -9863.85 -1090.51 16494.3 PRESSURE: 1236 -4325.43 -39.9686 -49.4991 -39.9686 -4363.72 117.65 -49.4991 117.65 -3833.7 GPRESSURE: 1236 -4332.8 -42.4283 -53.7988 -47.5682 -4374.49 121.909 -46.4301 116.188 -3837.7 ENERGY: 1236 3046.8778 3990.6719 5674.2022 12.3551 -106844.4171 4089.5932 0.0000 0.0000 0.0000 -90030.7169 0.0000 -90030.7169 -90030.7169 0.0000 -4174.2871 -4181.6610 373612.4489 -4174.2871 -4181.6610 LINE MINIMIZER BRACKET: DX 9.72353e-05 0.000875118 DU -0.012755 7.51374 DUDX -1090.51 665.45 16494.3 PRESSURE: 1237 -4325.1 -39.8348 -49.5824 -39.8348 -4363.01 117.472 -49.5824 117.472 -3832.87 GPRESSURE: 1237 -4332.77 -42.3157 -53.8283 -47.4037 -4374.19 121.786 -46.3854 116.028 -3837.51 ENERGY: 1237 3046.3723 3990.5410 5674.2190 12.3463 -106843.6826 4089.4642 0.0000 0.0000 0.0000 -90030.7399 0.0000 -90030.7399 -90030.7399 0.0000 -4173.6568 -4181.4904 373612.4489 -4173.6568 -4181.4904 LINE MINIMIZER BRACKET: DX 5.66233e-05 4.0612e-05 DU -0.0356686 0.0229136 DUDX -1090.51 -67.9488 665.45 PRESSURE: 1238 -4325.13 -39.8478 -49.5689 -39.8478 -4363.09 117.488 -49.5689 117.488 -3832.95 GPRESSURE: 1238 -4332.78 -42.3265 -53.8204 -47.4197 -4374.22 121.796 -46.3845 116.042 -3837.53 ENERGY: 1238 3046.4219 3990.5538 5674.2173 12.3471 -106843.7597 4089.4771 0.0000 0.0000 0.0000 -90030.7425 0.0000 -90030.7425 -90030.7425 0.0000 -4173.7230 -4181.5113 373612.4489 -4173.7230 -4181.5113 LINE MINIMIZER BRACKET: DX 4.0612e-06 3.65508e-05 DU -0.00263501 0.0255486 DUDX -67.9488 5.39474 665.45 LINE MINIMIZER REDUCING GRADIENT FROM 19612.6 TO 19.6126 PRESSURE: 1239 -4328.77 -41.5883 -47.7852 -41.5883 -4368.78 114.648 -47.7852 114.648 -3839.14 GPRESSURE: 1239 -4329.16 -42.2971 -52.708 -47.7555 -4368.55 116.425 -46.5612 111.08 -3833.17 ENERGY: 1239 3050.4875 3991.6649 5673.9443 12.1660 -106856.1089 4090.1750 0.0000 0.0000 0.0000 -90037.6713 0.0000 -90037.6713 -90037.6713 0.0000 -4178.8993 -4176.9589 373612.4489 -4178.8993 -4176.9589 PRESSURE: 1240 -4334.07 -43.396 -45.898 -43.396 -4376.18 111.827 -45.898 111.827 -3846.91 GPRESSURE: 1240 -4325.75 -42.3554 -51.4741 -48.1859 -4363.1 111.081 -46.5998 106.13 -3828.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240 3057.5240 3993.8393 5673.7301 12.0411 -106868.4932 4091.1146 0.0000 0.0000 0.0000 -90040.2442 0.0000 -90040.2442 -90040.2442 0.0000 -4185.7199 -4172.5791 373612.4489 -4185.7199 -4172.5791 PRESSURE: 1241 -4349.64 -46.8904 -42.1096 -46.8904 -4396.09 106.233 -42.1096 106.233 -3867.5 GPRESSURE: 1241 -4319.56 -42.3639 -48.9264 -48.9827 -4352.92 100.438 -46.5582 96.2588 -3820.86 ENERGY: 1241 3080.5195 4001.3730 5673.4773 11.9636 -106893.4808 4093.7232 0.0000 0.0000 0.0000 -90032.4242 0.0000 -90032.4242 -90032.4242 0.0000 -4204.4094 -4164.4488 373612.4489 -4204.4094 -4164.4488 LINE MINIMIZER BRACKET: DX 0.000463455 0.000926909 DU -2.57289 7.82 DUDX -10248.7 -880.388 17878.2 PRESSURE: 1242 -4335.3 -43.7472 -45.5501 -43.7472 -4377.84 111.262 -45.5501 111.262 -3848.67 GPRESSURE: 1242 -4325.06 -42.3564 -51.2546 -48.2627 -4362.02 110.012 -46.6334 105.136 -3828.05 ENERGY: 1242 3059.2880 3994.4016 5673.6943 12.0229 -106870.9610 4091.3316 0.0000 0.0000 0.0000 -90040.2225 0.0000 -90040.2225 -90040.2225 0.0000 -4187.2675 -4171.7103 373612.4489 -4187.2675 -4171.7103 LINE MINIMIZER BRACKET: DX 0.000463455 9.26909e-05 DU -2.57289 0.0216634 DUDX -10248.7 -880.388 994.087 PRESSURE: 1243 -4334.58 -43.5261 -45.7607 -43.5261 -4376.84 111.599 -45.7607 111.599 -3847.6 GPRESSURE: 1243 -4325.51 -42.3459 -51.3873 -48.2076 -4362.69 110.653 -46.6136 105.732 -3828.56 ENERGY: 1243 3058.2067 3994.0564 5673.7157 12.0336 -106869.4834 4091.1992 0.0000 0.0000 0.0000 -90040.2717 0.0000 -90040.2717 -90040.2717 0.0000 -4186.3393 -4172.2512 373612.4489 -4186.3393 -4172.2512 LINE MINIMIZER BRACKET: DX 3.66231e-05 5.60678e-05 DU -0.027534 0.0491974 DUDX -880.388 -139.867 994.087 PRESSURE: 1244 -4334.64 -43.5529 -45.737 -43.5529 -4376.94 111.565 -45.737 111.565 -3847.7 GPRESSURE: 1244 -4325.46 -42.3519 -51.3714 -48.218 -4362.62 110.588 -46.6128 105.672 -3828.5 ENERGY: 1244 3058.3129 3994.0902 5673.7135 12.0325 -106869.6264 4091.2123 0.0000 0.0000 0.0000 -90040.2650 0.0000 -90040.2650 -90040.2650 0.0000 -4186.4261 -4172.1921 373612.4489 -4186.4261 -4172.1921 LINE MINIMIZER BRACKET: DX 3.66231e-05 5.60678e-06 DU -0.027534 0.0067807 DUDX -880.388 -139.867 -26.3887 PRESSURE: 1245 -4334.58 -43.5261 -45.7607 -43.5261 -4376.84 111.599 -45.7607 111.599 -3847.6 GPRESSURE: 1245 -4325.51 -42.3459 -51.3873 -48.2076 -4362.69 110.653 -46.6136 105.732 -3828.56 ENERGY: 1245 3058.2067 3994.0564 5673.7157 12.0336 -106869.4834 4091.1992 0.0000 0.0000 0.0000 -90040.2717 0.0000 -90040.2717 -90040.2717 0.0000 -4186.3393 -4172.2512 373612.4489 -4186.3393 -4172.2512 LINE MINIMIZER REDUCING GRADIENT FROM 16414.4 TO 16.4144 PRESSURE: 1246 -4334.56 -44.3593 -46.0174 -44.3593 -4376.06 114.511 -46.0174 114.511 -3837.96 GPRESSURE: 1246 -4329.57 -40.7987 -51.0468 -46.3051 -4368.32 112.711 -46.6878 108.018 -3829.65 ENERGY: 1246 3054.6452 3993.5307 5673.5233 11.8917 -106872.5867 4091.9798 0.0000 0.0000 0.0000 -90047.0160 0.0000 -90047.0160 -90047.0160 0.0000 -4182.8580 -4175.8478 373612.4489 -4182.8580 -4175.8478 PRESSURE: 1247 -4335.85 -45.1531 -46.303 -45.1531 -4376.63 117.367 -46.303 117.367 -3829.71 GPRESSURE: 1247 -4333.77 -39.2173 -50.704 -44.3708 -4374.11 114.757 -46.7432 110.288 -3830.91 ENERGY: 1247 3052.7566 3993.7804 5673.3839 11.8442 -106875.8073 4092.9472 0.0000 0.0000 0.0000 -90051.0950 0.0000 -90051.0950 -90051.0950 0.0000 -4180.7323 -4179.5976 373612.4489 -4180.7323 -4179.5976 PRESSURE: 1248 -4342.02 -46.7937 -47.1325 -46.7937 -4381.3 122.834 -47.1325 122.834 -3816.97 GPRESSURE: 1248 -4342.19 -36.1121 -50.1808 -40.5832 -4385.66 118.738 -46.9823 114.655 -3833.47 ENERGY: 1248 3054.0002 3996.6009 5673.2614 12.0328 -106882.1691 4095.4466 0.0000 0.0000 0.0000 -90050.8271 0.0000 -90050.8271 -90050.8271 0.0000 -4180.0965 -4187.1054 373612.4489 -4180.0965 -4187.1054 LINE MINIMIZER BRACKET: DX 0.000494612 0.000989224 DU -4.07899 0.267898 DUDX -10875.9 -5340.09 5732.92 PRESSURE: 1249 -4338.17 -45.9195 -46.6774 -45.9195 -4378.24 120.003 -46.6774 120.003 -3822.95 GPRESSURE: 1249 -4337.75 -37.7313 -50.4499 -42.5527 -4379.59 116.662 -46.8593 112.384 -3832.05 ENERGY: 1249 3052.5133 3994.7370 5673.2998 11.8868 -106878.8085 4094.0423 0.0000 0.0000 0.0000 -90052.3293 0.0000 -90052.3293 -90052.3293 0.0000 -4179.7881 -4183.1289 373612.4489 -4179.7881 -4183.1289 LINE MINIMIZER BRACKET: DX 0.000470739 0.000518485 DU -1.23429 1.50219 DUDX -5340.09 -71.1721 5732.92 PRESSURE: 1250 -4338.49 -46.0263 -46.7184 -46.0263 -4378.48 120.289 -46.7184 120.289 -3822.29 GPRESSURE: 1250 -4338.19 -37.5872 -50.4203 -42.3755 -4380.18 116.869 -46.8689 112.613 -3832.19 TIMING: 1250 CPU: 207.463, 0.17575/step Wall: 207.463, 0.17575/step, 0.134253 hours remaining, 2589.113281 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 3052.5792 3994.8852 5673.2934 11.8967 -106879.1404 4094.1733 0.0000 0.0000 0.0000 -90052.3125 0.0000 -90052.3125 -90052.3125 0.0000 -4179.7536 -4183.5204 373612.4489 -4179.7536 -4183.5204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250 LINE MINIMIZER BRACKET: DX 0.000470739 5.18485e-05 DU -1.23429 0.0168106 DUDX -5340.09 -71.1721 509.187 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 0.007 seconds, 2589.539 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1250 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1250) takes 0.006 seconds, 2589.539 MB of memory in use PRESSURE: 1251 -4338.2 -45.9253 -46.6881 -45.9253 -4378.27 120.036 -46.6881 120.036 -3822.88 GPRESSURE: 1251 -4337.8 -37.7117 -50.4529 -42.5306 -4379.65 116.687 -46.8669 112.412 -3832.06 ENERGY: 1251 3052.5191 3994.7515 5673.2991 11.8877 -106878.8418 4094.0553 0.0000 0.0000 0.0000 -90052.3291 0.0000 -90052.3291 -90052.3291 0.0000 -4179.7842 -4183.1686 373612.4489 -4179.7842 -4183.1686 LINE MINIMIZER BRACKET: DX 0.000470739 5.18485e-06 DU -1.23429 0.000185163 DUDX -5340.09 -71.1721 -13.1844 PRESSURE: 1252 -4338.17 -45.9195 -46.6774 -45.9195 -4378.24 120.003 -46.6774 120.003 -3822.95 GPRESSURE: 1252 -4337.75 -37.7313 -50.4499 -42.5527 -4379.59 116.662 -46.8593 112.384 -3832.05 ENERGY: 1252 3052.5133 3994.7370 5673.2998 11.8868 -106878.8085 4094.0423 0.0000 0.0000 0.0000 -90052.3293 0.0000 -90052.3293 -90052.3293 0.0000 -4179.7881 -4183.1289 373612.4489 -4179.7881 -4183.1289 LINE MINIMIZER REDUCING GRADIENT FROM 17855.9 TO 17.8559 PRESSURE: 1253 -4332.79 -48.8108 -48.4045 -48.8108 -4375.72 119.35 -48.4045 119.35 -3822.2 GPRESSURE: 1253 -4336.97 -41.0247 -52.2985 -44.7271 -4382.76 119.07 -48.5116 114.356 -3836.13 ENERGY: 1253 3047.1789 3994.2121 5673.0734 11.9598 -106880.0805 4094.8117 0.0000 0.0000 0.0000 -90058.8447 0.0000 -90058.8447 -90058.8447 0.0000 -4176.9021 -4185.2860 373612.4489 -4176.9021 -4185.2860 PRESSURE: 1254 -4328.82 -51.6382 -50.1122 -51.6382 -4374.65 118.683 -50.1122 118.683 -3822.75 GPRESSURE: 1254 -4336.37 -44.2371 -54.0599 -46.8164 -4386.13 121.507 -50.069 116.361 -3840.24 ENERGY: 1254 3043.9427 3994.5987 5672.8871 12.0731 -106881.4218 4095.7578 0.0000 0.0000 0.0000 -90062.1623 0.0000 -90062.1623 -90062.1623 0.0000 -4175.4050 -4187.5800 373612.4489 -4175.4050 -4187.5800 PRESSURE: 1255 -4324.84 -57.5072 -53.9069 -57.5072 -4376.3 117.014 -53.9069 117.014 -3828.06 GPRESSURE: 1255 -4335.38 -50.7959 -57.7448 -51.163 -4392.96 126.195 -53.3542 120.176 -3848.88 ENERGY: 1255 3043.7799 3998.0934 5672.6352 12.4197 -106884.1487 4098.1855 0.0000 0.0000 0.0000 -90059.0349 0.0000 -90059.0349 -90059.0349 0.0000 -4176.4030 -4192.4039 373612.4489 -4176.4030 -4192.4039 LINE MINIMIZER BRACKET: DX 0.000457 0.000913999 DU -3.31759 3.12739 DUDX -10810.8 -3764.65 10337.8 PRESSURE: 1256 -4327.21 -53.1682 -51.0515 -53.1682 -4374.55 118.312 -51.0515 118.312 -3823.64 GPRESSURE: 1256 -4336.02 -45.9565 -54.996 -47.953 -4387.87 122.784 -50.902 117.41 -3842.49 ENERGY: 1256 3043.0861 3995.1640 5672.8056 12.1484 -106882.1136 4096.3244 0.0000 0.0000 0.0000 -90062.5850 0.0000 -90062.5850 -90062.5850 0.0000 -4175.1349 -4188.7955 373612.4489 -4175.1349 -4188.7955 LINE MINIMIZER BRACKET: DX 0.000239406 0.000674593 DU -0.422739 3.55012 DUDX -3764.65 -72.4877 10337.8 PRESSURE: 1257 -4326.85 -53.6076 -51.3315 -53.6076 -4374.62 118.172 -51.3315 118.172 -3823.97 GPRESSURE: 1257 -4335.95 -46.4484 -55.2711 -48.2811 -4388.4 123.112 -51.1487 117.672 -3843.14 ENERGY: 1257 3042.9490 3995.3683 5672.7847 12.1716 -106882.3313 4096.4929 0.0000 0.0000 0.0000 -90062.5649 0.0000 -90062.5649 -90062.5649 0.0000 -4175.1474 -4189.1639 373612.4489 -4175.1474 -4189.1639 LINE MINIMIZER BRACKET: DX 0.000239406 6.74593e-05 DU -0.422739 0.0201794 DUDX -3764.65 -72.4877 968.187 PRESSURE: 1258 -4327.17 -53.2164 -51.0832 -53.2164 -4374.56 118.298 -51.0832 118.298 -3823.68 GPRESSURE: 1258 -4336.01 -46.0097 -55.0272 -47.9907 -4387.93 122.816 -50.9302 117.436 -3842.56 ENERGY: 1258 3043.0703 3995.1836 5672.8035 12.1507 -106882.1380 4096.3411 0.0000 0.0000 0.0000 -90062.5888 0.0000 -90062.5888 -90062.5888 0.0000 -4175.1375 -4188.8349 373612.4489 -4175.1375 -4188.8349 LINE MINIMIZER BRACKET: DX 6.74593e-06 6.07134e-05 DU -0.00378443 0.0239638 DUDX -72.4877 31.5839 968.187 PRESSURE: 1259 -4327.17 -53.214 -51.0775 -53.214 -4374.56 118.298 -51.0775 118.298 -3823.67 GPRESSURE: 1259 -4336.01 -46.0068 -55.0215 -47.9892 -4387.92 122.811 -50.9247 117.432 -3842.55 ENERGY: 1259 3043.0719 3995.1816 5672.8037 12.1504 -106882.1328 4096.3394 0.0000 0.0000 0.0000 -90062.5857 0.0000 -90062.5857 -90062.5857 0.0000 -4175.1344 -4188.8280 373612.4489 -4175.1344 -4188.8280 LINE MINIMIZER BRACKET: DX 6.74593e-07 6.07134e-05 DU -0.00310893 0.0239638 DUDX 21.1669 31.5839 968.187 PRESSURE: 1260 -4327.17 -53.2164 -51.0832 -53.2164 -4374.56 118.298 -51.0832 118.298 -3823.68 GPRESSURE: 1260 -4336.01 -46.0097 -55.0272 -47.9907 -4387.93 122.816 -50.9302 117.436 -3842.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 3043.0703 3995.1836 5672.8035 12.1507 -106882.1380 4096.3411 0.0000 0.0000 0.0000 -90062.5888 0.0000 -90062.5888 -90062.5888 0.0000 -4175.1375 -4188.8349 373612.4489 -4175.1375 -4188.8349 LINE MINIMIZER REDUCING GRADIENT FROM 17887.4 TO 17.8874 PRESSURE: 1261 -4338.63 -55.3109 -46.8833 -55.3109 -4387.74 119.071 -46.8833 119.071 -3828.06 GPRESSURE: 1261 -4339.43 -48.5589 -51.0175 -48.4639 -4389.21 123.675 -47.2132 118.122 -3837.77 ENERGY: 1261 3043.7344 3995.6821 5672.4292 12.1123 -106889.8809 4097.2340 0.0000 0.0000 0.0000 -90068.6887 0.0000 -90068.6887 -90068.6887 0.0000 -4184.8079 -4188.8052 373612.4489 -4184.8079 -4188.8052 PRESSURE: 1262 -4351.59 -57.5359 -42.7734 -57.5359 -4402.45 119.87 -42.7734 119.87 -3833.92 GPRESSURE: 1262 -4343.18 -51.2009 -47.0498 -49.03 -4390.77 124.579 -43.5403 118.852 -3833.23 ENERGY: 1262 3046.7861 3997.1370 5672.0998 12.1236 -106897.7769 4098.2950 0.0000 0.0000 0.0000 -90071.3354 0.0000 -90071.3354 -90071.3354 0.0000 -4195.9857 -4189.0616 373612.4489 -4195.9857 -4189.0616 PRESSURE: 1263 -4381.36 -62.3279 -34.658 -62.3279 -4436.38 121.363 -34.658 121.363 -3849.87 GPRESSURE: 1263 -4350.97 -56.7401 -39.058 -50.417 -4394.64 126.366 -36.1594 120.28 -3824.69 ENERGY: 1263 3060.0487 4002.9368 5671.5762 12.2950 -106913.7170 4100.9278 0.0000 0.0000 0.0000 -90065.9325 0.0000 -90065.9325 -90065.9325 0.0000 -4222.5343 -4190.1019 373612.4489 -4222.5343 -4190.1019 LINE MINIMIZER BRACKET: DX 0.000446328 0.000892655 DU -2.64666 5.40292 DUDX -9913.94 -1927.73 14087.6 PRESSURE: 1264 -4354.88 -58.0808 -41.7602 -58.0808 -4406.14 120.05 -41.7602 120.05 -3835.55 GPRESSURE: 1264 -4344.06 -51.8433 -46.0608 -49.1704 -4391.1 124.79 -42.6266 119.02 -3832.17 ENERGY: 1264 3047.8811 3997.6324 5672.0269 12.1338 -106899.6550 4098.5767 0.0000 0.0000 0.0000 -90071.4040 0.0000 -90071.4040 -90071.4040 0.0000 -4198.8577 -4189.1118 373612.4489 -4198.8577 -4189.1118 LINE MINIMIZER BRACKET: DX 0.000107815 0.000784841 DU -0.0686246 5.47154 DUDX -1927.73 3.43252 14087.6 LINE MINIMIZER REDUCING GRADIENT FROM 18162.1 TO 18.1621 PRESSURE: 1265 -4367.64 -53.4146 -41.2421 -53.4146 -4424.25 118.642 -41.2421 118.642 -3853.53 GPRESSURE: 1265 -4347.41 -50.2995 -45.899 -46.5563 -4397.44 120.32 -42.7863 114.728 -3838.9 ENERGY: 1265 3050.5838 3997.9360 5671.6243 12.1437 -106910.3428 4100.1676 0.0000 0.0000 0.0000 -90077.8874 0.0000 -90077.8874 -90077.8874 0.0000 -4215.1394 -4194.5815 373612.4489 -4215.1394 -4194.5815 PRESSURE: 1266 -4381.59 -48.6978 -40.7897 -48.6978 -4443.61 117.23 -40.7897 117.23 -3872.9 GPRESSURE: 1266 -4350.81 -48.7108 -45.7645 -43.8919 -4403.84 115.841 -42.9643 110.42 -3845.82 ENERGY: 1266 3055.0513 3999.0877 5671.2747 12.2475 -106921.0361 4101.9218 0.0000 0.0000 0.0000 -90081.4531 0.0000 -90081.4531 -90081.4531 0.0000 -4232.7018 -4200.1528 373612.4489 -4232.7018 -4200.1528 PRESSURE: 1267 -4413.45 -39.3873 -40.0787 -39.3873 -4486.21 114.035 -40.0787 114.035 -3915.77 GPRESSURE: 1267 -4358.13 -45.6549 -45.5608 -38.6912 -4416.99 106.509 -43.3819 101.442 -3860.09 ENERGY: 1267 3069.2992 4003.9265 5670.7366 12.7374 -106942.5817 4105.9289 0.0000 0.0000 0.0000 -90079.9532 0.0000 -90079.9532 -90079.9532 0.0000 -4271.8112 -4211.7371 373612.4489 -4271.8112 -4211.7371 LINE MINIMIZER BRACKET: DX 0.000433417 0.000866835 DU -3.56572 1.49993 DUDX -11528.5 -4883.71 8441.22 PRESSURE: 1268 -4392.7 -45.3003 -40.513 -45.3003 -4458.64 116.032 -40.513 116.032 -3888.02 GPRESSURE: 1268 -4353.39 -47.6248 -45.6933 -42.0091 -4408.55 112.379 -43.1268 107.087 -3850.95 ENERGY: 1268 3059.4852 4000.4811 5671.0510 12.3845 -106928.9011 4103.3232 0.0000 0.0000 0.0000 -90082.1761 0.0000 -90082.1761 -90082.1761 0.0000 -4246.4556 -4204.2931 373612.4489 -4246.4556 -4204.2931 LINE MINIMIZER BRACKET: DX 0.000320028 0.000546807 DU -0.722974 2.22291 DUDX -4883.71 30.2018 8441.22 PRESSURE: 1269 -4391.54 -45.6398 -40.5328 -45.6398 -4457.12 116.173 -40.5328 116.173 -3886.48 GPRESSURE: 1269 -4353.11 -47.7324 -45.6926 -42.1955 -4408.09 112.746 -43.1032 107.441 -3850.43 ENERGY: 1269 3058.9984 4000.3210 5671.0721 12.3685 -106928.1150 4103.1790 0.0000 0.0000 0.0000 -90082.1760 0.0000 -90082.1760 -90082.1760 0.0000 -4245.0493 -4203.8768 373612.4489 -4245.0493 -4203.8768 LINE MINIMIZER BRACKET: DX 3.20028e-05 0.000546807 DU -3.3958e-05 2.22291 DUDX -461.612 30.2018 8441.22 LINE MINIMIZER REDUCING GRADIENT FROM 17812.2 TO 17.8122 PRESSURE: 1270 -4383.7 -46.341 -40.8127 -46.341 -4445.46 116.084 -40.8127 116.084 -3874.52 GPRESSURE: 1270 -4352.39 -48.416 -45.9957 -44.2776 -4404.89 113.824 -43.5074 108.46 -3847.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 3056.0431 3998.6531 5670.7743 12.3837 -106930.5572 4104.0293 0.0000 0.0000 0.0000 -90088.6736 0.0000 -90088.6736 -90088.6736 0.0000 -4234.5615 -4201.4969 373612.4489 -4234.5615 -4201.4969 PRESSURE: 1271 -4376.86 -47.0476 -41.087 -47.0476 -4435.07 116.01 -41.087 116.01 -3863.78 GPRESSURE: 1271 -4351.61 -49.0761 -46.2711 -46.3429 -4401.84 114.926 -43.8842 109.499 -3844.01 ENERGY: 1271 3054.7978 3997.6262 5670.5049 12.4318 -106932.9955 4105.0273 0.0000 0.0000 0.0000 -90092.6075 0.0000 -90092.6075 -90092.6075 0.0000 -4225.2396 -4199.1517 373612.4489 -4225.2396 -4199.1517 PRESSURE: 1272 -4366.92 -48.6571 -41.7237 -48.6571 -4417.61 115.64 -41.7237 115.64 -3846.39 GPRESSURE: 1272 -4350.56 -50.5017 -46.8469 -50.5994 -4395.65 116.93 -44.6487 111.383 -3838.11 ENERGY: 1272 3057.4308 3997.5043 5670.0519 12.6268 -106938.0739 4107.4741 0.0000 0.0000 0.0000 -90092.9861 0.0000 -90092.9861 -90092.9861 0.0000 -4210.3067 -4194.7733 373612.4489 -4210.3067 -4194.7733 PRESSURE: 1273 -4360.96 -52.4843 -43.3273 -52.4843 -4396.85 114.476 -43.3273 114.476 -3826.46 GPRESSURE: 1273 -4349.54 -53.6363 -48.0587 -59.4147 -4383.85 120.582 -46.2193 114.843 -3826.81 ENERGY: 1273 3083.1719 4005.0503 5669.4960 13.4135 -106948.5898 4114.2367 0.0000 0.0000 0.0000 -90063.2215 0.0000 -90063.2215 -90063.2215 0.0000 -4194.7584 -4186.7346 373612.4489 -4194.7584 -4186.7346 LINE MINIMIZER BRACKET: DX 0.000865956 0.00173191 DU -0.378563 29.7646 DUDX -6179.43 5477.37 28915.5 PRESSURE: 1274 -4370.87 -47.8658 -41.4501 -47.8658 -4425.15 115.84 -41.4501 115.84 -3853.85 GPRESSURE: 1274 -4350.92 -49.8118 -46.6153 -48.5934 -4398.54 116.025 -44.3311 110.536 -3840.84 ENERGY: 1274 3055.3628 3997.2398 5670.2473 12.5201 -106935.7055 4106.2657 0.0000 0.0000 0.0000 -90094.0698 0.0000 -90094.0698 -90094.0698 0.0000 -4216.6240 -4196.7654 373612.4489 -4216.6240 -4196.7654 LINE MINIMIZER BRACKET: DX 0.000464981 0.000400975 DU -1.46233 1.08376 DUDX -6179.43 76.2369 5477.37 PRESSURE: 1275 -4371.42 -47.7733 -41.4084 -47.7733 -4426.08 115.862 -41.4084 115.862 -3854.78 GPRESSURE: 1275 -4351 -49.7288 -46.5776 -48.3593 -4398.87 115.917 -44.2804 110.435 -3841.15 ENERGY: 1275 3055.2177 3997.2450 5670.2716 12.5095 -106935.4368 4106.1340 0.0000 0.0000 0.0000 -90094.0590 0.0000 -90094.0590 -90094.0590 0.0000 -4217.4274 -4197.0047 373612.4489 -4217.4274 -4197.0047 LINE MINIMIZER BRACKET: DX 4.64981e-05 0.000400975 DU -0.0107833 1.08376 DUDX -549.833 76.2369 5477.37 PRESSURE: 1276 -4370.93 -47.856 -41.4398 -47.856 -4425.27 115.849 -41.4398 115.849 -3853.96 GPRESSURE: 1276 -4350.92 -49.8027 -46.6056 -48.5664 -4398.58 116.018 -44.3196 110.529 -3840.87 ENERGY: 1276 3055.3438 3997.2401 5670.2503 12.5188 -106935.6678 4106.2493 0.0000 0.0000 0.0000 -90094.0656 0.0000 -90094.0656 -90094.0656 0.0000 -4216.7180 -4196.7903 373612.4489 -4216.7180 -4196.7903 LINE MINIMIZER BRACKET: DX 5.75196e-06 0.000400975 DU -0.00420241 1.08376 DUDX -1.15505 76.2369 5477.37 LINE MINIMIZER REDUCING GRADIENT FROM 20772 TO 20.772 PRESSURE: 1277 -4334.49 -41.4631 -42.4389 -41.4631 -4394.61 119.766 -42.4389 119.766 -3821.54 GPRESSURE: 1277 -4340.48 -41.3407 -46.745 -41.045 -4399.6 115.427 -43.429 111.805 -3829.56 ENERGY: 1277 3049.0952 3992.7131 5669.8294 12.2364 -106935.8795 4107.0905 0.0000 0.0000 0.0000 -90104.9149 0.0000 -90104.9149 -90104.9149 0.0000 -4183.5494 -4189.8772 373612.4489 -4183.5494 -4189.8772 PRESSURE: 1278 -4303.24 -35.0024 -43.7145 -35.0024 -4369.77 123.405 -43.7145 123.405 -3794.81 GPRESSURE: 1278 -4330.35 -32.6875 -46.9798 -33.3243 -4401.17 114.748 -42.6352 112.989 -3818.77 ENERGY: 1278 3050.0313 3990.8883 5669.5542 12.0847 -106936.3424 4108.6160 0.0000 0.0000 0.0000 -90105.1680 0.0000 -90105.1680 -90105.1680 0.0000 -4155.9402 -4183.4299 373612.4489 -4155.9402 -4183.4299 PRESSURE: 1279 -4256.36 -22.4619 -46.9428 -22.4619 -4336.96 129.718 -46.9428 129.718 -3757.94 GPRESSURE: 1279 -4311.08 -15.3137 -47.5444 -17.7986 -4405.42 113.014 -41.1733 114.969 -3798.28 ENERGY: 1279 3073.4795 3995.3446 5669.4397 12.1686 -106937.8106 4113.8184 0.0000 0.0000 0.0000 -90073.5598 0.0000 -90073.5598 -90073.5598 0.0000 -4117.0893 -4171.5931 373612.4489 -4117.0893 -4171.5931 LINE MINIMIZER BRACKET: DX 0.000776019 0.00155204 DU -0.25303 31.6082 DUDX -7094.16 6605.32 34134.1 PRESSURE: 1280 -4317.41 -38.0289 -43.068 -38.0289 -4380.94 121.687 -43.068 121.687 -3806.92 GPRESSURE: 1280 -4335.06 -36.7774 -46.8586 -36.969 -4400.41 115.06 -42.9988 112.415 -3823.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280 3048.6892 3991.4208 5669.6670 12.1407 -106936.1131 4107.8024 0.0000 0.0000 0.0000 -90106.3929 0.0000 -90106.3929 -90106.3929 0.0000 -4168.4267 -4186.4689 373612.4489 -4168.4267 -4186.4689 LINE MINIMIZER BRACKET: DX 0.000406262 0.000369757 DU -1.47795 1.22492 DUDX -7094.16 74.4691 6605.32 PRESSURE: 1281 -4319.07 -38.378 -43.0088 -38.378 -4382.27 121.505 -43.0088 121.505 -3808.33 GPRESSURE: 1281 -4335.61 -37.2429 -46.853 -37.3835 -4400.35 115.104 -43.0476 112.36 -3824.51 ENERGY: 1281 3048.6412 3991.5167 5669.6814 12.1487 -106936.1052 4107.7227 0.0000 0.0000 0.0000 -90106.3944 0.0000 -90106.3944 -90106.3944 0.0000 -4169.8897 -4186.8230 373612.4489 -4169.8897 -4186.8230 LINE MINIMIZER BRACKET: DX 0.000365636 4.06262e-05 DU -1.47948 0.00153005 DUDX -7094.16 -642.735 74.4691 PRESSURE: 1282 -4318.28 -38.2119 -43.0423 -38.2119 -4381.64 121.59 -43.0423 121.59 -3807.66 GPRESSURE: 1282 -4335.34 -37.0209 -46.8619 -37.1861 -4400.38 115.083 -43.0296 112.385 -3824.22 ENERGY: 1282 3048.6615 3991.4705 5669.6746 12.1449 -106936.1036 4107.7601 0.0000 0.0000 0.0000 -90106.3921 0.0000 -90106.3921 -90106.3921 0.0000 -4169.1914 -4186.6501 373612.4489 -4169.1914 -4186.6501 LINE MINIMIZER BRACKET: DX 0.000365636 1.91887e-05 DU -1.47948 0.00232188 DUDX -7094.16 -642.735 -303.948 PRESSURE: 1283 -4319.07 -38.378 -43.0088 -38.378 -4382.27 121.505 -43.0088 121.505 -3808.33 GPRESSURE: 1283 -4335.61 -37.2429 -46.853 -37.3835 -4400.35 115.104 -43.0476 112.36 -3824.51 ENERGY: 1283 3048.6412 3991.5167 5669.6814 12.1487 -106936.1052 4107.7227 0.0000 0.0000 0.0000 -90106.3944 0.0000 -90106.3944 -90106.3944 0.0000 -4169.8897 -4186.8230 373612.4489 -4169.8897 -4186.8230 LINE MINIMIZER REDUCING GRADIENT FROM 20444.5 TO 20.4445 PRESSURE: 1284 -4321.53 -47.2939 -45.8352 -47.2939 -4373.06 120.927 -45.8352 120.927 -3815.09 GPRESSURE: 1284 -4339.15 -45.2516 -45.7575 -46.6421 -4390.45 115.577 -40.0067 114.473 -3819.65 ENERGY: 1284 3050.4423 3990.6735 5669.4160 12.0052 -106948.2941 4108.9349 0.0000 0.0000 0.0000 -90116.8221 0.0000 -90116.8221 -90116.8221 0.0000 -4169.8919 -4183.0849 373612.4489 -4169.8919 -4183.0849 PRESSURE: 1285 -4329.36 -56.0797 -48.9286 -56.0797 -4369.2 120.281 -48.9286 120.281 -3827.37 GPRESSURE: 1285 -4343.5 -53.08 -44.7858 -55.7183 -4381.1 116.022 -37.0686 116.567 -3815.38 ENERGY: 1285 3059.9278 3992.3769 5669.3038 12.1305 -106960.7524 4110.8067 0.0000 0.0000 0.0000 -90116.2068 0.0000 -90116.2068 -90116.2068 0.0000 -4175.3073 -4179.9918 373612.4489 -4175.3073 -4179.9918 LINE MINIMIZER BRACKET: DX 0.000784156 0.000784156 DU -10.4278 0.615379 DUDX -20444.5 -6307.38 7869.36 PRESSURE: 1286 -4324.34 -51.2015 -47.1932 -51.2015 -4370.72 120.666 -47.1932 120.666 -3819.86 GPRESSURE: 1286 -4340.97 -48.7418 -45.324 -50.6826 -4386.26 115.795 -38.7017 115.42 -3817.68 ENERGY: 1286 3053.7107 3991.1167 5669.3473 12.0277 -106953.8046 4109.6843 0.0000 0.0000 0.0000 -90117.9179 0.0000 -90117.9179 -90117.9179 0.0000 -4171.6371 -4181.6358 373612.4489 -4171.6371 -4181.6358 LINE MINIMIZER BRACKET: DX 0.000348693 0.000435462 DU -1.0958 1.71118 DUDX -6307.38 -9.60817 7869.36 LINE MINIMIZER REDUCING GRADIENT FROM 20228.3 TO 20.2283 PRESSURE: 1287 -4334.76 -47.8185 -50.6224 -47.8185 -4386.31 120.532 -50.6224 120.532 -3820.41 GPRESSURE: 1287 -4342.46 -45.7076 -47.9992 -48.4957 -4393.47 118.273 -41.4363 118.408 -3813.09 ENERGY: 1287 3055.6091 3991.0811 5669.1582 12.0596 -106961.8914 4109.7893 0.0000 0.0000 0.0000 -90124.1940 0.0000 -90124.1940 -90124.1940 0.0000 -4180.4930 -4183.0068 373612.4489 -4180.4930 -4183.0068 PRESSURE: 1288 -4346.38 -44.3506 -54.068 -44.3506 -4403.1 120.444 -54.068 120.444 -3822.37 GPRESSURE: 1288 -4344.05 -42.5666 -50.6486 -46.2046 -4400.68 120.832 -44.1468 121.469 -3808.7 ENERGY: 1288 3059.5427 3991.7471 5669.0041 12.1398 -106969.9636 4110.0536 0.0000 0.0000 0.0000 -90127.4763 0.0000 -90127.4763 -90127.4763 0.0000 -4190.6179 -4184.4768 373612.4489 -4190.6179 -4184.4768 PRESSURE: 1289 -4373.3 -37.4133 -60.9232 -37.4133 -4440.83 120.038 -60.9232 120.038 -3830.7 GPRESSURE: 1289 -4347.59 -36.2024 -55.8061 -41.532 -4415.64 125.816 -49.4279 127.454 -3800.67 ENERGY: 1289 3073.5249 3995.1873 5668.7984 12.4445 -106986.3355 4111.0709 0.0000 0.0000 0.0000 -90125.3095 0.0000 -90125.3095 -90125.3095 0.0000 -4214.9458 -4187.9695 373612.4489 -4214.9458 -4187.9695 LINE MINIMIZER BRACKET: DX 0.000380869 0.000761739 DU -3.28232 2.16684 DUDX -12569.8 -4899.61 10485.8 PRESSURE: 1290 -4354.35 -42.1271 -56.1994 -42.1271 -4414.52 120.337 -56.1994 120.337 -3824.38 GPRESSURE: 1290 -4345.1 -40.5358 -52.2572 -44.7103 -4405.42 122.42 -45.7958 123.368 -3806.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 3063.0835 3992.5312 5668.9244 12.2154 -106975.1315 4110.3042 0.0000 0.0000 0.0000 -90128.0727 0.0000 -90128.0727 -90128.0727 0.0000 -4197.7487 -4185.5257 373612.4489 -4197.7487 -4185.5257 LINE MINIMIZER BRACKET: DX 0.000240969 0.00052077 DU -0.596427 2.76327 DUDX -4899.61 -39.8645 10485.8 PRESSURE: 1291 -4356.16 -41.6664 -56.6992 -41.6664 -4417.05 120.326 -56.6992 120.326 -3824.92 GPRESSURE: 1291 -4345.35 -40.1147 -52.6427 -44.4043 -4406.44 122.774 -46.1883 123.793 -3805.53 ENERGY: 1291 3063.9559 3992.7377 5668.9090 12.2343 -106976.2656 4110.3670 0.0000 0.0000 0.0000 -90128.0618 0.0000 -90128.0618 -90128.0618 0.0000 -4199.3749 -4185.7757 373612.4489 -4199.3749 -4185.7757 LINE MINIMIZER BRACKET: DX 0.000240969 5.2077e-05 DU -0.596427 0.0109393 DUDX -4899.61 -39.8645 1010.94 PRESSURE: 1292 -4354.53 -42.089 -56.2476 -42.089 -4414.76 120.339 -56.2476 120.339 -3824.42 GPRESSURE: 1292 -4345.12 -40.502 -52.2942 -44.6878 -4405.51 122.458 -45.833 123.414 -3806 ENERGY: 1292 3063.1690 3992.5513 5668.9229 12.2172 -106975.2375 4110.3103 0.0000 0.0000 0.0000 -90128.0667 0.0000 -90128.0667 -90128.0667 0.0000 -4197.9025 -4185.5433 373612.4489 -4197.9025 -4185.5433 LINE MINIMIZER BRACKET: DX 0.000240969 5.2077e-06 DU -0.596427 0.00602355 DUDX -4899.61 -39.8645 65.1919 PRESSURE: 1293 -4354.37 -42.1233 -56.206 -42.1233 -4414.54 120.339 -56.206 120.339 -3824.38 GPRESSURE: 1293 -4345.11 -40.5325 -52.2626 -44.7078 -4405.43 122.425 -45.8013 123.375 -3806.05 ENERGY: 1293 3063.0920 3992.5332 5668.9243 12.2156 -106975.1419 4110.3048 0.0000 0.0000 0.0000 -90128.0719 0.0000 -90128.0719 -90128.0719 0.0000 -4197.7638 -4185.5272 373612.4489 -4197.7638 -4185.5272 LINE MINIMIZER BRACKET: DX 0.000240969 5.2077e-07 DU -0.596427 0.000809168 DUDX -4899.61 -39.8645 -29.373 PRESSURE: 1294 -4354.35 -42.1271 -56.1994 -42.1271 -4414.52 120.337 -56.1994 120.337 -3824.38 GPRESSURE: 1294 -4345.1 -40.5358 -52.2572 -44.7103 -4405.42 122.42 -45.7958 123.368 -3806.06 ENERGY: 1294 3063.0835 3992.5312 5668.9244 12.2154 -106975.1315 4110.3042 0.0000 0.0000 0.0000 -90128.0727 0.0000 -90128.0727 -90128.0727 0.0000 -4197.7487 -4185.5257 373612.4489 -4197.7487 -4185.5257 LINE MINIMIZER REDUCING GRADIENT FROM 19804.9 TO 19.8049 PRESSURE: 1295 -4356.47 -42.6441 -55.641 -42.6441 -4413.51 117.138 -55.641 117.138 -3821.7 GPRESSURE: 1295 -4345.04 -41.2666 -52.6784 -45.3824 -4403.45 118.457 -46.9732 119.776 -3806.45 ENERGY: 1295 3060.4491 3991.6818 5668.6679 12.2680 -106977.5885 4110.1339 0.0000 0.0000 0.0000 -90134.3878 0.0000 -90134.3878 -90134.3878 0.0000 -4197.2247 -4184.9793 373612.4489 -4197.2247 -4184.9793 PRESSURE: 1296 -4359.74 -43.0732 -55.088 -43.0732 -4413.87 113.882 -55.088 113.882 -3820.35 GPRESSURE: 1296 -4345.02 -41.8862 -53.0693 -45.9444 -4401.67 114.466 -48.1262 116.154 -3806.99 ENERGY: 1296 3059.3882 3991.4163 5668.4453 12.3546 -106980.1461 4110.1176 0.0000 0.0000 0.0000 -90138.4242 0.0000 -90138.4242 -90138.4242 0.0000 -4197.9871 -4184.5602 373612.4489 -4197.9871 -4184.5602 PRESSURE: 1297 -4369.89 -44.153 -54.0402 -44.153 -4418.24 107.234 -54.0402 107.234 -3821.18 GPRESSURE: 1297 -4345.28 -43.273 -53.811 -47.2124 -4398.24 106.414 -50.3833 108.863 -3808.02 ENERGY: 1297 3061.9870 3992.6365 5668.1012 12.6308 -106985.3141 4110.5576 0.0000 0.0000 0.0000 -90139.4011 0.0000 -90139.4011 -90139.4011 0.0000 -4203.1045 -4183.8464 373612.4489 -4203.1045 -4183.8464 PRESSURE: 1298 -4404.79 -46.5992 -51.9082 -46.5992 -4442.38 93.2196 -51.9082 93.2196 -3837.76 GPRESSURE: 1298 -4347.14 -45.9865 -54.8585 -49.6783 -4392.62 89.9033 -54.4751 93.8545 -3810.68 ENERGY: 1298 3086.1072 4002.0806 5667.8112 13.6005 -106996.5102 4113.4160 0.0000 0.0000 0.0000 -90113.4946 0.0000 -90113.4946 -90113.4946 0.0000 -4228.3115 -4183.4827 373612.4489 -4228.3115 -4183.4827 LINE MINIMIZER BRACKET: DX 0.000757579 0.00151516 DU -0.976881 25.9065 DUDX -7552 4731.96 29467.7 PRESSURE: 1299 -4365.32 -43.685 -54.4485 -43.685 -4415.91 109.882 -54.4485 109.882 -3820.3 GPRESSURE: 1299 -4345.12 -42.697 -53.5313 -46.6822 -4399.55 109.6 -49.5128 111.75 -3807.62 ENERGY: 1299 3060.2149 3991.8785 5668.2204 12.5058 -106983.2624 4110.3085 0.0000 0.0000 0.0000 -90140.1342 0.0000 -90140.1342 -90140.1342 0.0000 -4200.5102 -4184.0968 373612.4489 -4200.5102 -4184.0968 LINE MINIMIZER BRACKET: DX 0.000459907 0.000297673 DU -1.70997 0.733085 DUDX -7552 -99.4794 4731.96 PRESSURE: 1300 -4365.73 -43.7249 -54.4128 -43.7249 -4416.11 109.613 -54.4128 109.613 -3820.36 GPRESSURE: 1300 -4345.13 -42.7493 -53.5652 -46.729 -4399.41 109.277 -49.6061 111.454 -3807.67 TIMING: 1300 CPU: 215.983, 0.170402/step Wall: 215.983, 0.170402/step, 0.127801 hours remaining, 2588.835938 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 3060.3484 3991.9381 5668.2075 12.5173 -106983.4665 4110.3290 0.0000 0.0000 0.0000 -90140.1261 0.0000 -90140.1261 -90140.1261 0.0000 -4200.7359 -4184.0706 373612.4489 -4200.7359 -4184.0706 LINE MINIMIZER BRACKET: DX 0.000459907 2.97673e-05 DU -1.70997 0.00806813 DUDX -7552 -99.4794 383.336 PRESSURE: 1301 -4365.38 -43.6954 -54.4505 -43.6954 -4415.94 109.843 -54.4505 109.843 -3820.31 GPRESSURE: 1301 -4345.13 -42.7095 -53.5433 -46.6933 -4399.53 109.554 -49.5321 111.707 -3807.63 ENERGY: 1301 3060.2322 3991.8863 5668.2186 12.5073 -106983.2922 4110.3112 0.0000 0.0000 0.0000 -90140.1364 0.0000 -90140.1364 -90140.1364 0.0000 -4200.5426 -4184.0957 373612.4489 -4200.5426 -4184.0957 LINE MINIMIZER BRACKET: DX 3.99605e-06 2.57712e-05 DU -0.00223174 0.0102999 DUDX -99.4794 -34.6517 383.336 PRESSURE: 1302 -4365.42 -43.6986 -54.4465 -43.6986 -4415.96 109.821 -54.4465 109.821 -3820.31 GPRESSURE: 1302 -4345.14 -42.7138 -53.5452 -46.6973 -4399.52 109.527 -49.5393 111.682 -3807.63 ENERGY: 1302 3060.2435 3991.8914 5668.2175 12.5083 -106983.3123 4110.3130 0.0000 0.0000 0.0000 -90140.1385 0.0000 -90140.1385 -90140.1385 0.0000 -4200.5644 -4184.0957 373612.4489 -4200.5644 -4184.0957 LINE MINIMIZER BRACKET: DX 2.57712e-06 2.31941e-05 DU -0.00210937 0.0124092 DUDX -34.6517 7.14868 383.336 LINE MINIMIZER REDUCING GRADIENT FROM 19588 TO 19.588 PRESSURE: 1303 -4364 -37.1609 -54.1639 -37.1609 -4414.75 108.7 -54.1639 108.7 -3827.84 GPRESSURE: 1303 -4359.94 -34.6781 -53.9268 -37.3383 -4404.72 109.295 -52.953 110.818 -3821.27 ENERGY: 1303 3052.5017 3991.5552 5667.6361 12.5446 -106984.4567 4110.4353 0.0000 0.0000 0.0000 -90149.7838 0.0000 -90149.7838 -90149.7838 0.0000 -4202.1967 -4195.3105 373612.4489 -4202.1967 -4195.3105 PRESSURE: 1304 -4367.36 -30.5967 -53.9978 -30.5967 -4418.49 107.517 -53.9978 107.517 -3840.28 GPRESSURE: 1304 -4375.08 -26.61 -54.3234 -27.9287 -4410.21 109.06 -56.3881 109.948 -3835.14 ENERGY: 1304 3051.5342 3993.6773 5667.2108 12.8129 -106985.7010 4111.1895 0.0000 0.0000 0.0000 -90149.2762 0.0000 -90149.2762 -90149.2762 0.0000 -4208.7118 -4206.8113 373612.4489 -4208.7118 -4206.8113 LINE MINIMIZER BRACKET: DX 0.000747532 0.000747532 DU -9.64527 0.507596 DUDX -19588 -6181.78 7260.09 PRESSURE: 1305 -4364.9 -34.2075 -54.0414 -34.2075 -4415.83 108.193 -54.0414 108.193 -3832.77 GPRESSURE: 1305 -4366.7 -31.0483 -54.0696 -33.1069 -4407.17 109.207 -54.4667 110.444 -3827.43 ENERGY: 1305 3051.2271 3992.2069 5667.4251 12.6368 -106984.9772 4110.6955 0.0000 0.0000 0.0000 -90150.7858 0.0000 -90150.7858 -90150.7858 0.0000 -4204.4999 -4200.4312 373612.4489 -4204.4999 -4200.4312 LINE MINIMIZER BRACKET: DX 0.000336773 0.000410758 DU -1.00201 1.50961 DUDX -6181.78 -131.869 7260.09 PRESSURE: 1306 -4365.09 -33.8386 -54.0287 -33.8386 -4416.03 108.117 -54.0287 108.117 -3833.43 GPRESSURE: 1306 -4367.54 -30.5955 -54.0879 -32.5811 -4407.47 109.182 -54.6541 110.387 -3828.17 ENERGY: 1306 3051.1657 3992.3206 5667.4015 12.6513 -106985.0434 4110.7361 0.0000 0.0000 0.0000 -90150.7682 0.0000 -90150.7682 -90150.7682 0.0000 -4204.8498 -4201.0603 373612.4489 -4204.8498 -4201.0603 LINE MINIMIZER BRACKET: DX 0.000336773 4.10758e-05 DU -1.00201 0.0175895 DUDX -6181.78 -131.869 606.891 PRESSURE: 1307 -4364.92 -34.1625 -54.04 -34.1625 -4415.85 108.194 -54.04 108.194 -3832.85 GPRESSURE: 1307 -4366.8 -30.993 -54.0723 -33.0434 -4407.2 109.213 -54.4883 110.447 -3827.52 ENERGY: 1307 3051.2188 3992.2199 5667.4223 12.6385 -106984.9869 4110.7002 0.0000 0.0000 0.0000 -90150.7872 0.0000 -90150.7872 -90150.7872 0.0000 -4204.5423 -4200.5072 373612.4489 -4204.5423 -4200.5072 LINE MINIMIZER BRACKET: DX 4.8355e-06 3.62403e-05 DU -0.00143105 0.0190206 DUDX -131.869 -44.9295 606.891 PRESSURE: 1308 -4364.93 -34.1324 -54.0485 -34.1324 -4415.87 108.187 -54.0485 108.187 -3832.92 GPRESSURE: 1308 -4366.87 -30.9558 -54.0834 -32.999 -4407.23 109.211 -54.514 110.442 -3827.6 ENERGY: 1308 3051.2128 3992.2297 5667.4202 12.6397 -106984.9943 4110.7037 0.0000 0.0000 0.0000 -90150.7882 0.0000 -90150.7882 -90150.7882 0.0000 -4204.5743 -4200.5642 373612.4489 -4204.5743 -4200.5642 LINE MINIMIZER BRACKET: DX 3.62403e-06 3.26163e-05 DU -0.000905935 0.0199265 DUDX -44.9295 20.2736 606.891 PRESSURE: 1309 -4364.93 -34.1337 -54.0481 -34.1337 -4415.86 108.189 -54.0481 108.189 -3832.91 GPRESSURE: 1309 -4366.86 -30.9579 -54.0826 -33.0017 -4407.22 109.213 -54.5119 110.444 -3827.59 ENERGY: 1309 3051.2134 3992.2287 5667.4204 12.6396 -106984.9912 4110.7033 0.0000 0.0000 0.0000 -90150.7857 0.0000 -90150.7857 -90150.7857 0.0000 -4204.5688 -4200.5562 373612.4489 -4204.5688 -4200.5562 LINE MINIMIZER BRACKET: DX 3.62403e-07 3.26163e-05 DU -0.00241293 0.0199265 DUDX 13.735 20.2736 606.891 PRESSURE: 1310 -4364.93 -34.1324 -54.0485 -34.1324 -4415.87 108.187 -54.0485 108.187 -3832.92 GPRESSURE: 1310 -4366.87 -30.9558 -54.0834 -32.999 -4407.23 109.211 -54.514 110.442 -3827.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 3051.2128 3992.2297 5667.4202 12.6397 -106984.9943 4110.7037 0.0000 0.0000 0.0000 -90150.7882 0.0000 -90150.7882 -90150.7882 0.0000 -4204.5743 -4200.5642 373612.4489 -4204.5743 -4200.5642 LINE MINIMIZER REDUCING GRADIENT FROM 17681.3 TO 17.6813 PRESSURE: 1311 -4370.77 -35.8472 -52.7032 -35.8472 -4420.01 105.47 -52.7032 105.47 -3831.46 GPRESSURE: 1311 -4372.32 -32.5695 -52.1342 -34.3047 -4411.19 107.302 -53.5316 107.906 -3826.09 ENERGY: 1311 3050.9496 3991.9545 5667.0899 12.5100 -106989.6390 4110.6661 0.0000 0.0000 0.0000 -90156.4689 0.0000 -90156.4689 -90156.4689 0.0000 -4207.4146 -4203.1995 373612.4489 -4207.4146 -4203.1995 PRESSURE: 1312 -4377.75 -37.5742 -51.3488 -37.5742 -4425.32 102.736 -51.3488 102.736 -3831.17 GPRESSURE: 1312 -4377.91 -34.1676 -50.1485 -35.6022 -4415.3 105.407 -52.5184 105.38 -3824.73 ENERGY: 1312 3052.1913 3992.2581 5666.7913 12.4338 -106994.3639 4110.7608 0.0000 0.0000 0.0000 -90159.9286 0.0000 -90159.9286 -90159.9286 0.0000 -4211.4167 -4205.9816 373612.4489 -4211.4167 -4205.9816 PRESSURE: 1313 -4394.93 -41.0207 -48.7352 -41.0207 -4439.28 96.9904 -48.7352 96.9904 -3833.94 GPRESSURE: 1313 -4389.31 -37.2822 -46.211 -38.1082 -4423.81 101.419 -50.538 100.131 -3822.24 ENERGY: 1313 3059.1900 3994.5961 5666.2935 12.4441 -107003.8785 4111.3566 0.0000 0.0000 0.0000 -90159.9980 0.0000 -90159.9980 -90159.9980 0.0000 -4222.7162 -4211.7839 373612.4489 -4222.7162 -4211.7839 PRESSURE: 1314 -4442.54 -48.4985 -43.9142 -48.4985 -4480.86 84.9917 -43.9142 84.9917 -3853.18 GPRESSURE: 1314 -4413.32 -43.7284 -38.4352 -43.3911 -4442.25 93.3286 -46.7289 89.4573 -3818.59 ENERGY: 1314 3091.2833 4006.1577 5665.7249 13.1315 -107023.5757 4114.2505 0.0000 0.0000 0.0000 -90133.0277 0.0000 -90133.0277 -90133.0277 0.0000 -4258.8599 -4224.7203 373612.4489 -4258.8599 -4224.7203 LINE MINIMIZER BRACKET: DX 0.00077224 0.00154448 DU -0.0694083 26.9703 DUDX -6016.98 5677.95 29218.4 PRESSURE: 1315 -4385.86 -39.3035 -50.0171 -39.3035 -4431.88 99.8486 -50.0171 99.8486 -3832.01 GPRESSURE: 1315 -4383.59 -35.7444 -48.1554 -36.8727 -4419.59 103.397 -51.5156 102.732 -3823.42 ENERGY: 1315 3054.9926 3993.1573 5666.5216 12.4118 -106999.1654 4110.9948 0.0000 0.0000 0.0000 -90161.0873 0.0000 -90161.0873 -90161.0873 0.0000 -4216.5863 -4208.8669 373612.4489 -4216.5863 -4208.8669 LINE MINIMIZER BRACKET: DX 0.000392137 0.000380103 DU -1.1587 1.08929 DUDX -6016.98 -83.5973 5677.95 PRESSURE: 1316 -4386.72 -39.4697 -49.8828 -39.4697 -4432.59 99.5717 -49.8828 99.5717 -3832.17 GPRESSURE: 1316 -4384.15 -35.8937 -47.9555 -36.9926 -4420.02 103.207 -51.4118 102.48 -3823.31 ENERGY: 1316 3055.3467 3993.2761 5666.4973 12.4126 -106999.6424 4111.0250 0.0000 0.0000 0.0000 -90161.0848 0.0000 -90161.0848 -90161.0848 0.0000 -4217.1584 -4209.1619 373612.4489 -4217.1584 -4209.1619 LINE MINIMIZER BRACKET: DX 0.000392137 3.80103e-05 DU -1.1587 0.00254724 DUDX -6016.98 -83.5973 492.098 PRESSURE: 1317 -4386.09 -39.3587 -49.9794 -39.3587 -4432.08 99.7661 -49.9794 99.7661 -3832.06 GPRESSURE: 1317 -4383.73 -35.7951 -48.0995 -36.915 -4419.71 103.338 -51.4869 102.656 -3823.39 ENERGY: 1317 3055.0894 3993.1897 5666.5149 12.4119 -106999.2936 4111.0030 0.0000 0.0000 0.0000 -90161.0846 0.0000 -90161.0846 -90161.0846 0.0000 -4216.7397 -4208.9444 373612.4489 -4216.7397 -4208.9444 LINE MINIMIZER BRACKET: DX 0.000392137 1.05488e-05 DU -1.1587 0.00268933 DUDX -6016.98 -83.5973 76.2891 PRESSURE: 1318 -4385.89 -39.3076 -50.0132 -39.3076 -4431.9 99.8388 -50.0132 99.8388 -3832.02 GPRESSURE: 1318 -4383.6 -35.7482 -48.1494 -36.8751 -4419.61 103.39 -51.5128 102.723 -3823.42 ENERGY: 1318 3055.0045 3993.1613 5666.5208 12.4118 -106999.1802 4110.9958 0.0000 0.0000 0.0000 -90161.0860 0.0000 -90161.0860 -90161.0860 0.0000 -4216.6040 -4208.8752 373612.4489 -4216.6040 -4208.8752 LINE MINIMIZER BRACKET: DX 0.000392137 1.30244e-06 DU -1.1587 0.0013432 DUDX -6016.98 -83.5973 -63.8748 PRESSURE: 1319 -4385.86 -39.3035 -50.0171 -39.3035 -4431.88 99.8486 -50.0171 99.8486 -3832.01 GPRESSURE: 1319 -4383.59 -35.7444 -48.1554 -36.8727 -4419.59 103.397 -51.5156 102.732 -3823.42 ENERGY: 1319 3054.9926 3993.1573 5666.5216 12.4118 -106999.1654 4110.9948 0.0000 0.0000 0.0000 -90161.0873 0.0000 -90161.0873 -90161.0873 0.0000 -4216.5863 -4208.8669 373612.4489 -4216.5863 -4208.8669 LINE MINIMIZER REDUCING GRADIENT FROM 21693.6 TO 21.6936 PRESSURE: 1320 -4412.65 -35.7554 -46.4271 -35.7554 -4442.58 100.633 -46.4271 100.633 -3853.27 GPRESSURE: 1320 -4391.37 -31.591 -43.6289 -29.408 -4419.25 105.186 -46.2397 104.678 -3833.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320 3057.2633 3995.4611 5666.0805 12.2816 -107013.4277 4111.4632 0.0000 0.0000 0.0000 -90170.8780 0.0000 -90170.8780 -90170.8780 0.0000 -4236.1655 -4214.7832 373612.4489 -4236.1655 -4214.7832 PRESSURE: 1321 -4444.66 -32.3411 -42.9167 -32.3411 -4458.85 101.166 -42.9167 101.166 -3880.25 GPRESSURE: 1321 -4399.53 -27.415 -39.0654 -21.9497 -4419.47 106.891 -40.9138 106.513 -3844.78 ENERGY: 1321 3066.3423 4000.2803 5665.7741 12.3275 -107028.0670 4112.6017 0.0000 0.0000 0.0000 -90170.7412 0.0000 -90170.7412 -90170.7412 0.0000 -4261.2514 -4221.2584 373612.4489 -4261.2514 -4221.2584 LINE MINIMIZER BRACKET: DX 0.000686815 0.000686815 DU -9.79066 0.136821 DUDX -21693.6 -7083.94 7608.74 PRESSURE: 1322 -4427.56 -34.102 -44.6919 -34.102 -4449.85 100.879 -44.6919 100.879 -3865.76 GPRESSURE: 1322 -4395.29 -29.5895 -41.3937 -25.8049 -4419.34 105.983 -43.6376 105.536 -3839.09 ENERGY: 1322 3060.8267 3997.4903 5665.9145 12.2820 -107020.5418 4111.9314 0.0000 0.0000 0.0000 -90172.0970 0.0000 -90172.0970 -90172.0970 0.0000 -4247.7223 -4217.9074 373612.4489 -4247.7223 -4217.9074 LINE MINIMIZER BRACKET: DX 0.000334015 0.000352801 DU -1.21896 1.35578 DUDX -7083.94 49.6191 7608.74 PRESSURE: 1323 -4426.02 -34.2692 -44.873 -34.2692 -4449.05 100.863 -44.873 100.863 -3864.48 GPRESSURE: 1323 -4394.9 -29.7926 -41.6252 -26.1689 -4419.32 105.911 -43.9064 105.457 -3838.58 ENERGY: 1323 3060.3978 3997.2606 5665.9296 12.2801 -107019.8362 4111.8773 0.0000 0.0000 0.0000 -90172.0907 0.0000 -90172.0907 -90172.0907 0.0000 -4246.5183 -4217.5993 373612.4489 -4246.5183 -4217.5993 LINE MINIMIZER BRACKET: DX 3.34015e-05 0.000352801 DU -0.00624009 1.35578 DUDX -664.983 49.6191 7608.74 PRESSURE: 1324 -4427.39 -34.1164 -44.7131 -34.1164 -4449.76 100.876 -44.7131 100.876 -3865.62 GPRESSURE: 1324 -4395.24 -29.6072 -41.4202 -25.8397 -4419.33 105.975 -43.6679 105.527 -3839.03 ENERGY: 1324 3060.7810 3997.4660 5665.9160 12.2817 -107020.4608 4111.9256 0.0000 0.0000 0.0000 -90172.0904 0.0000 -90172.0904 -90172.0904 0.0000 -4247.5881 -4217.8677 373612.4489 -4247.5881 -4217.8677 LINE MINIMIZER BRACKET: DX 3.5048e-06 0.000352801 DU -0.00652739 1.35578 DUDX -25.3214 49.6191 7608.74 PRESSURE: 1325 -4427.54 -34.1041 -44.6925 -34.1041 -4449.84 100.879 -44.6925 100.879 -3865.75 GPRESSURE: 1325 -4395.29 -29.5918 -41.3947 -25.8091 -4419.34 105.982 -43.6391 105.535 -3839.09 ENERGY: 1325 3060.8221 3997.4879 5665.9146 12.2819 -107020.5357 4111.9308 0.0000 0.0000 0.0000 -90172.0983 0.0000 -90172.0983 -90172.0983 0.0000 -4247.7109 -4217.9055 373612.4489 -4247.7109 -4217.9055 LINE MINIMIZER BRACKET: DX 3.15432e-06 3.5048e-07 DU -0.00786571 0.00133831 DUDX -25.3214 42.1345 49.6191 PRESSURE: 1326 -4427.53 -34.1057 -44.6941 -34.1057 -4449.84 100.878 -44.6941 100.878 -3865.73 GPRESSURE: 1326 -4395.28 -29.5937 -41.3968 -25.8125 -4419.34 105.981 -43.6416 105.534 -3839.08 ENERGY: 1326 3060.8180 3997.4857 5665.9148 12.2819 -107020.5291 4111.9303 0.0000 0.0000 0.0000 -90172.0984 0.0000 -90172.0984 -90172.0984 0.0000 -4247.6995 -4217.9026 373612.4489 -4247.6995 -4217.9026 LINE MINIMIZER BRACKET: DX 2.83889e-06 3.15432e-07 DU -0.00794356 7.78514e-05 DUDX -25.3214 35.3884 42.1345 PRESSURE: 1327 -4427.51 -34.1071 -44.6956 -34.1071 -4449.83 100.878 -44.6956 100.878 -3865.72 GPRESSURE: 1327 -4395.28 -29.5955 -41.3987 -25.8156 -4419.34 105.98 -43.6438 105.533 -3839.08 ENERGY: 1327 3060.8143 3997.4837 5665.9149 12.2819 -107020.5230 4111.9298 0.0000 0.0000 0.0000 -90172.0983 0.0000 -90172.0983 -90172.0983 0.0000 -4247.6892 -4217.8999 373612.4489 -4247.6892 -4217.8999 LINE MINIMIZER BRACKET: DX 2.83889e-07 3.15432e-07 DU -3.04805e-05 7.78514e-05 DUDX 29.3166 35.3884 42.1345 PRESSURE: 1328 -4427.53 -34.1057 -44.6941 -34.1057 -4449.84 100.878 -44.6941 100.878 -3865.73 GPRESSURE: 1328 -4395.28 -29.5937 -41.3968 -25.8125 -4419.34 105.981 -43.6416 105.534 -3839.08 ENERGY: 1328 3060.8180 3997.4857 5665.9148 12.2819 -107020.5291 4111.9303 0.0000 0.0000 0.0000 -90172.0984 0.0000 -90172.0984 -90172.0984 0.0000 -4247.6995 -4217.9025 373612.4489 -4247.6995 -4217.9025 LINE MINIMIZER REDUCING GRADIENT FROM 17049.7 TO 17.0497 PRESSURE: 1329 -4416.92 -35.066 -44.5705 -35.066 -4439.42 103.519 -44.5705 103.519 -3854.26 GPRESSURE: 1329 -4391.13 -32.4299 -42.6446 -27.9684 -4415.52 107.941 -45.2966 107.815 -3832.19 ENERGY: 1329 3058.2312 3996.3998 5665.7002 12.1833 -107021.7246 4111.5739 0.0000 0.0000 0.0000 -90177.6361 0.0000 -90177.6361 -90177.6361 0.0000 -4236.8692 -4212.9478 373612.4489 -4236.8692 -4212.9478 PRESSURE: 1330 -4407.27 -35.949 -44.3964 -35.949 -4430.09 106.063 -44.3964 106.063 -3843.95 GPRESSURE: 1330 -4386.99 -35.1884 -43.8179 -30.0427 -4411.8 109.84 -46.8819 110.033 -3825.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 3056.8732 3995.7936 5665.5310 12.1648 -107022.9589 4111.3421 0.0000 0.0000 0.0000 -90181.2543 0.0000 -90181.2543 -90181.2543 0.0000 -4227.1031 -4208.0689 373612.4489 -4227.1031 -4208.0689 PRESSURE: 1331 -4391.04 -37.7683 -44.1422 -37.7683 -4414.72 110.934 -44.1422 110.934 -3826.8 GPRESSURE: 1331 -4378.95 -40.7389 -46.1967 -34.24 -4404.63 113.528 -50.0878 114.36 -3812.28 ENERGY: 1331 3057.8434 3996.0230 5665.3280 12.3685 -107025.6426 4111.2629 0.0000 0.0000 0.0000 -90182.8168 0.0000 -90182.8168 -90182.8168 0.0000 -4210.8557 -4198.6235 373612.4489 -4210.8557 -4198.6235 PRESSURE: 1332 -4371.15 -41.2695 -43.5947 -41.2695 -4396.99 119.799 -43.5947 119.799 -3805.88 GPRESSURE: 1332 -4364.1 -51.6388 -50.6636 -42.4326 -4391.32 120.459 -56.2157 122.549 -3787.04 ENERGY: 1332 3074.5590 4002.2688 5665.4553 13.7398 -107031.7785 4112.7267 0.0000 0.0000 0.0000 -90163.0290 0.0000 -90163.0290 -90163.0290 0.0000 -4191.3393 -4180.8190 373612.4489 -4191.3393 -4180.8190 LINE MINIMIZER BRACKET: DX 0.000763524 0.00152705 DU -1.5625 19.7878 DUDX -7052.36 2979.39 23195.6 PRESSURE: 1333 -4395.39 -37.2256 -44.2357 -37.2256 -4418.82 109.517 -44.2357 109.517 -3831.4 GPRESSURE: 1333 -4381.27 -39.0958 -45.5171 -32.9951 -4406.72 112.447 -49.1628 113.089 -3816.12 ENERGY: 1333 3057.0431 3995.7543 5665.3694 12.2746 -107024.8066 4111.2320 0.0000 0.0000 0.0000 -90183.1332 0.0000 -90183.1332 -90183.1332 0.0000 -4215.2045 -4201.3702 373612.4489 -4215.2045 -4201.3702 LINE MINIMIZER BRACKET: DX 0.000537209 0.000226315 DU -1.87891 0.316414 DUDX -7052.36 1.39845 2979.39 LINE MINIMIZER REDUCING GRADIENT FROM 16424.6 TO 16.4246 PRESSURE: 1334 -4370.77 -33.1328 -40.5315 -33.1328 -4393.91 106.179 -40.5315 106.179 -3807.85 GPRESSURE: 1334 -4376.96 -35.5378 -42.6844 -30.5769 -4400.24 105.006 -47.2486 104.723 -3807.2 ENERGY: 1334 3052.4838 3992.8810 5664.9282 12.4533 -107025.7263 4111.2393 0.0000 0.0000 0.0000 -90191.7408 0.0000 -90191.7408 -90191.7408 0.0000 -4190.8426 -4194.7987 373612.4489 -4190.8426 -4194.7987 PRESSURE: 1335 -4350.25 -28.8975 -36.6612 -28.8975 -4373.05 102.637 -36.6612 102.637 -3788.29 GPRESSURE: 1335 -4373.16 -31.7891 -39.5607 -27.9523 -4394.13 97.4975 -45.0299 96.2709 -3798.46 ENERGY: 1335 3053.2996 3991.9521 5664.6164 12.8413 -107026.7682 4111.7362 0.0000 0.0000 0.0000 -90192.3226 0.0000 -90192.3226 -90192.3226 0.0000 -4170.5323 -4188.5837 373612.4489 -4170.5323 -4188.5837 PRESSURE: 1336 -4320.97 -20.0851 -29.0651 -20.0851 -4344.07 94.7864 -29.0651 94.7864 -3761.63 GPRESSURE: 1336 -4366.51 -23.7728 -33.1161 -22.1649 -4383.53 82.1027 -40.3736 78.9916 -3782.09 ENERGY: 1336 3071.0874 3995.9359 5664.3772 14.2376 -107029.4513 4114.2962 0.0000 0.0000 0.0000 -90169.5169 0.0000 -90169.5169 -90169.5169 0.0000 -4142.2247 -4177.3770 373612.4489 -4142.2247 -4177.3770 LINE MINIMIZER BRACKET: DX 0.000759536 0.00151907 DU -0.581797 22.8057 DUDX -5954.35 4546.13 25685.5 PRESSURE: 1337 -4358.49 -30.6917 -38.3497 -30.6917 -4381.47 104.158 -38.3497 104.158 -3796.19 GPRESSURE: 1337 -4374.69 -33.3828 -40.9498 -29.0709 -4396.69 100.7 -46.0288 99.8792 -3802.19 ENERGY: 1337 3052.2924 3992.1114 5664.7340 12.6498 -107026.2971 4111.4622 0.0000 0.0000 0.0000 -90193.0474 0.0000 -90193.0474 -90193.0474 0.0000 -4178.7178 -4191.1898 373612.4489 -4178.7178 -4191.1898 LINE MINIMIZER BRACKET: DX 0.000434529 0.000325007 DU -1.30656 0.724762 DUDX -5954.35 48.7823 4546.13 PRESSURE: 1338 -4359.66 -30.9308 -38.5877 -30.9308 -4382.63 104.365 -38.5877 104.365 -3797.29 GPRESSURE: 1338 -4374.91 -33.5955 -41.1433 -29.2186 -4397.01 101.132 -46.1722 100.367 -3802.68 ENERGY: 1338 3052.2323 3992.1597 5664.7515 12.6271 -107026.2272 4111.4326 0.0000 0.0000 0.0000 -90193.0240 0.0000 -90193.0240 -90193.0240 0.0000 -4179.8593 -4191.5334 373612.4489 -4179.8593 -4191.5334 LINE MINIMIZER BRACKET: DX 4.34529e-05 0.000325007 DU -0.0233501 0.724762 DUDX -552.038 48.7823 4546.13 PRESSURE: 1339 -4358.61 -30.7145 -38.3726 -30.7145 -4381.58 104.176 -38.3726 104.176 -3796.29 GPRESSURE: 1339 -4374.71 -33.4034 -40.968 -29.0844 -4396.71 100.74 -46.0426 99.9253 -3802.24 ENERGY: 1339 3052.2856 3992.1160 5664.7357 12.6475 -107026.2838 4111.4591 0.0000 0.0000 0.0000 -90193.0399 0.0000 -90193.0399 -90193.0399 0.0000 -4178.8247 -4191.2172 373612.4489 -4178.8247 -4191.2172 LINE MINIMIZER BRACKET: DX 4.34529e-06 0.000325007 DU -0.00751683 0.724762 DUDX -11.2542 48.7823 4546.13 LINE MINIMIZER REDUCING GRADIENT FROM 16672.2 TO 16.6722 PRESSURE: 1340 -4358.94 -28.4841 -44.9471 -28.4841 -4387.1 110.892 -44.9471 110.892 -3809.51 GPRESSURE: 1340 -4370.47 -30.723 -45.9124 -26.6221 -4402.21 104.882 -51.3559 103.462 -3811.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 3052.9878 3991.7084 5664.2380 12.6157 -107035.3896 4112.6785 0.0000 0.0000 0.0000 -90201.1614 0.0000 -90201.1614 -90201.1614 0.0000 -4185.1810 -4194.7305 373612.4489 -4185.1810 -4194.7305 PRESSURE: 1341 -4363.54 -26.09 -51.7235 -26.09 -4396.85 117.427 -51.7235 117.427 -3827.18 GPRESSURE: 1341 -4366.95 -27.8714 -51.0077 -23.9754 -4408.19 109.035 -56.8133 106.983 -3821.47 ENERGY: 1341 3059.6278 3993.3122 5663.8460 12.6948 -107044.8744 4114.3898 0.0000 0.0000 0.0000 -90201.0037 0.0000 -90201.0037 -90201.0037 0.0000 -4195.8564 -4198.8717 373612.4489 -4195.8564 -4198.8717 LINE MINIMIZER BRACKET: DX 0.000740741 0.000740741 DU -8.12151 0.157659 DUDX -16672.2 -5283.56 6152.22 PRESSURE: 1342 -4360.61 -27.2872 -48.2251 -27.2872 -4391.32 114.062 -48.2251 114.062 -3817.48 GPRESSURE: 1342 -4368.7 -29.3101 -48.3899 -25.3074 -4405.09 106.883 -54.0037 105.163 -3816.24 ENERGY: 1342 3055.4373 3992.2282 5664.0365 12.6398 -107039.9291 4113.4380 0.0000 0.0000 0.0000 -90202.1492 0.0000 -90202.1492 -90202.1492 0.0000 -4189.8033 -4196.6749 373612.4489 -4189.8033 -4196.6749 LINE MINIMIZER BRACKET: DX 0.000356028 0.000384712 DU -0.987869 1.14553 DUDX -5283.56 206.579 6152.22 PRESSURE: 1343 -4360.42 -27.3989 -47.8966 -27.3989 -4390.86 113.746 -47.8966 113.746 -3816.66 GPRESSURE: 1343 -4368.88 -29.4449 -48.1427 -25.4297 -4404.8 106.682 -53.7383 104.993 -3815.79 ENERGY: 1343 3055.1306 3992.1553 5664.0555 12.6362 -107039.4855 4113.3569 0.0000 0.0000 0.0000 -90202.1509 0.0000 -90202.1509 -90202.1509 0.0000 -4189.3110 -4196.4892 373612.4489 -4189.3110 -4196.4892 LINE MINIMIZER BRACKET: DX 0.000320425 3.56028e-05 DU -0.989586 0.00171675 DUDX -5283.56 -343.084 206.579 PRESSURE: 1344 -4360.51 -27.3521 -48.0352 -27.3521 -4391.07 113.878 -48.0352 113.878 -3817.01 GPRESSURE: 1344 -4368.8 -29.3878 -48.2469 -25.378 -4404.94 106.763 -53.8493 105.061 -3815.98 ENERGY: 1344 3055.2634 3992.1867 5664.0471 12.6378 -107039.6833 4113.3923 0.0000 0.0000 0.0000 -90202.1560 0.0000 -90202.1560 -90202.1560 0.0000 -4189.5292 -4196.5744 373612.4489 -4189.5292 -4196.5744 LINE MINIMIZER BRACKET: DX 1.56078e-05 1.9995e-05 DU -0.00506846 0.00678521 DUDX -343.084 -102.24 206.579 PRESSURE: 1345 -4360.52 -27.3471 -48.0613 -27.3471 -4391.09 113.902 -48.0613 113.902 -3817.07 GPRESSURE: 1345 -4368.79 -29.3812 -48.2675 -25.3724 -4404.95 106.781 -53.8714 105.076 -3816.02 ENERGY: 1345 3055.2833 3992.1915 5664.0459 12.6380 -107039.7113 4113.3976 0.0000 0.0000 0.0000 -90202.1550 0.0000 -90202.1550 -90202.1550 0.0000 -4189.5602 -4196.5853 373612.4489 -4189.5602 -4196.5853 LINE MINIMIZER BRACKET: DX 1.56078e-05 2.31472e-06 DU -0.00506846 0.000981761 DUDX -343.084 -102.24 -66.5126 PRESSURE: 1346 -4360.51 -27.3521 -48.0352 -27.3521 -4391.07 113.878 -48.0352 113.878 -3817.01 GPRESSURE: 1346 -4368.8 -29.3878 -48.2469 -25.378 -4404.94 106.763 -53.8493 105.061 -3815.98 ENERGY: 1346 3055.2634 3992.1867 5664.0471 12.6378 -107039.6833 4113.3923 0.0000 0.0000 0.0000 -90202.1560 0.0000 -90202.1560 -90202.1560 0.0000 -4189.5292 -4196.5744 373612.4489 -4189.5292 -4196.5744 LINE MINIMIZER REDUCING GRADIENT FROM 18653.1 TO 18.6531 PRESSURE: 1347 -4365.23 -28.463 -48.3298 -28.463 -4392.6 112.68 -48.3298 112.68 -3811.77 GPRESSURE: 1347 -4367.56 -31.3052 -47.4651 -27.0817 -4402.18 107.012 -53.2997 104.985 -3808.26 ENERGY: 1347 3056.4062 3991.2275 5663.8062 12.4312 -107045.4541 4113.9433 0.0000 0.0000 0.0000 -90207.6397 0.0000 -90207.6397 -90207.6397 0.0000 -4189.8670 -4192.6689 373612.4489 -4189.8670 -4192.6689 PRESSURE: 1348 -4371 -29.4572 -48.5561 -29.4572 -4395.09 111.374 -48.5561 111.374 -3807.62 GPRESSURE: 1348 -4366.39 -33.1137 -46.5998 -28.6731 -4399.36 107.199 -52.6554 104.851 -3800.57 ENERGY: 1348 3059.0190 3990.7485 5663.5916 12.2656 -107051.1974 4114.6315 0.0000 0.0000 0.0000 -90210.9413 0.0000 -90210.9413 -90210.9413 0.0000 -4191.2355 -4188.7728 373612.4489 -4191.2355 -4188.7728 PRESSURE: 1349 -4385.83 -31.5333 -48.9903 -31.5333 -4403.5 108.651 -48.9903 108.651 -3802.75 GPRESSURE: 1349 -4364.4 -36.85 -44.7901 -31.9561 -4394.03 107.612 -51.2811 104.606 -3785.5 ENERGY: 1349 3068.6548 3991.2311 5663.2426 12.0574 -107062.8999 4116.4336 0.0000 0.0000 0.0000 -90211.2804 0.0000 -90211.2804 -90211.2804 0.0000 -4197.3590 -4181.3096 373612.4489 -4197.3590 -4181.3096 PRESSURE: 1350 -4428.83 -35.5165 -49.8474 -35.5165 -4433.86 102.459 -49.8474 102.459 -3806.54 GPRESSURE: 1350 -4361.89 -44.2343 -40.9172 -38.3997 -4384.48 108.296 -48.2271 103.912 -3756.34 TIMING: 1350 CPU: 224.095, 0.162255/step Wall: 224.095, 0.162255/step, 0.119437 hours remaining, 2588.925781 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 3105.5968 3997.9607 5662.8694 12.1359 -107087.1844 4121.8528 0.0000 0.0000 0.0000 -90186.7688 0.0000 -90186.7688 -90186.7688 0.0000 -4223.0761 -4167.5714 373612.4489 -4223.0761 -4167.5714 LINE MINIMIZER BRACKET: DX 0.000692293 0.00138459 DU -0.339156 24.5117 DUDX -6542.26 5613.16 30126.8 PRESSURE: 1351 -4378.45 -30.5703 -48.7594 -30.5703 -4399.13 109.971 -48.7594 109.971 -3804.46 GPRESSURE: 1351 -4365.24 -35.1164 -45.6019 -30.4304 -4396.5 107.462 -51.8913 104.76 -3792.43 ENERGY: 1351 3063.4932 3990.7706 5663.3898 12.1327 -107057.5146 4115.5331 0.0000 0.0000 0.0000 -90212.1953 0.0000 -90212.1953 -90212.1953 0.0000 -4194.0164 -4184.7240 373612.4489 -4194.0164 -4184.7240 LINE MINIMIZER BRACKET: DX 0.000373932 0.000318361 DU -1.25402 0.914862 DUDX -6542.26 16.8123 5613.16 LINE MINIMIZER REDUCING GRADIENT FROM 17174 TO 17.174 PRESSURE: 1352 -4379.77 -32.5703 -50.1352 -32.5703 -4405.12 103.78 -50.1352 103.78 -3809.31 GPRESSURE: 1352 -4370.17 -37.5095 -45.9243 -31.5428 -4402.82 104.477 -51.6036 101.337 -3802.02 ENERGY: 1352 3060.8181 3988.4342 5663.1211 11.9639 -107062.4632 4117.4549 0.0000 0.0000 0.0000 -90220.6710 0.0000 -90220.6710 -90220.6710 0.0000 -4198.0694 -4191.6709 373612.4489 -4198.0694 -4191.6709 PRESSURE: 1353 -4385.24 -34.3056 -51.4378 -34.3056 -4415.35 97.3355 -51.4378 97.3355 -3818.09 GPRESSURE: 1353 -4375.57 -39.6491 -46.0629 -32.4122 -4409.59 101.458 -51.1434 97.867 -3811.64 ENERGY: 1353 3063.4720 3987.7563 5662.9512 11.9590 -107067.6205 4119.9255 0.0000 0.0000 0.0000 -90221.5564 0.0000 -90221.5564 -90221.5564 0.0000 -4206.2257 -4198.9304 373612.4489 -4206.2257 -4198.9304 PRESSURE: 1354 -4408.38 -37.0296 -53.9733 -37.0296 -4447.75 83.3478 -53.9733 83.3478 -3848.21 GPRESSURE: 1354 -4387.42 -43.1981 -45.9299 -33.4288 -4423.67 94.9676 -49.8272 90.4751 -3831.84 ENERGY: 1354 3084.8209 3991.3606 5662.9084 12.4371 -107078.5885 4126.6294 0.0000 0.0000 0.0000 -90200.4321 0.0000 -90200.4321 -90200.4321 0.0000 -4234.7799 -4214.3121 373612.4489 -4234.7799 -4214.3121 LINE MINIMIZER BRACKET: DX 0.000710387 0.00142077 DU -0.885411 21.1244 DUDX -6529.3 4156.04 25704.5 PRESSURE: 1355 -4382.69 -33.6808 -50.9526 -33.6808 -4410.94 99.8606 -50.9526 99.8606 -3814.25 GPRESSURE: 1355 -4373.48 -38.8682 -46.0394 -32.1186 -4406.96 102.638 -51.3455 99.2226 -3807.93 ENERGY: 1355 3061.8200 3987.8211 5663.0049 11.9415 -107065.6346 4118.9085 0.0000 0.0000 0.0000 -90222.1387 0.0000 -90222.1387 -90222.1387 0.0000 -4202.6275 -4196.1250 373612.4489 -4202.6275 -4196.1250 LINE MINIMIZER BRACKET: DX 0.00043714 0.000273248 DU -1.4677 0.582286 DUDX -6529.3 40.6448 4156.04 PRESSURE: 1356 -4382.32 -33.5615 -50.8771 -33.5615 -4410.29 100.246 -50.8771 100.246 -3813.69 GPRESSURE: 1356 -4373.13 -38.7249 -46.0373 -32.0517 -4406.55 102.81 -51.3801 99.423 -3807.34 ENERGY: 1356 3061.6289 3987.8542 5663.0148 11.9410 -107065.3109 4118.7536 0.0000 0.0000 0.0000 -90222.1185 0.0000 -90222.1185 -90222.1185 0.0000 -4202.0988 -4195.6716 373612.4489 -4202.0988 -4195.6716 LINE MINIMIZER BRACKET: DX 4.3714e-05 0.000273248 DU -0.0202413 0.582286 DUDX -617.265 40.6448 4156.04 PRESSURE: 1357 -4382.66 -33.6721 -50.9404 -33.6721 -4410.87 99.904 -50.9404 99.904 -3814.19 GPRESSURE: 1357 -4373.45 -38.8571 -46.0349 -32.115 -4406.91 102.66 -51.344 99.2474 -3807.87 ENERGY: 1357 3061.7999 3987.8241 5663.0058 11.9414 -107065.5986 4118.8929 0.0000 0.0000 0.0000 -90222.1343 0.0000 -90222.1343 -90222.1343 0.0000 -4202.5702 -4196.0762 373612.4489 -4202.5702 -4196.0762 LINE MINIMIZER BRACKET: DX 4.3714e-06 0.000273248 DU -0.00435848 0.582286 DUDX -25.0824 40.6448 4156.04 PRESSURE: 1358 -4382.69 -33.6813 -50.9526 -33.6813 -4410.93 99.864 -50.9526 99.864 -3814.25 GPRESSURE: 1358 -4373.48 -38.8684 -46.0402 -32.1195 -4406.95 102.639 -51.3467 99.2241 -3807.93 ENERGY: 1358 3061.8180 3987.8214 5663.0050 11.9415 -107065.6318 4118.9070 0.0000 0.0000 0.0000 -90222.1391 0.0000 -90222.1391 -90222.1391 0.0000 -4202.6227 -4196.1209 373612.4489 -4202.6227 -4196.1209 LINE MINIMIZER BRACKET: DX 3.93426e-06 4.3714e-07 DU -0.00476004 0.000401563 DUDX -25.0824 34.0512 40.6448 PRESSURE: 1359 -4382.69 -33.6781 -50.95 -33.6781 -4410.92 99.8669 -50.95 99.8669 -3814.24 GPRESSURE: 1359 -4373.48 -38.865 -46.0382 -32.1168 -4406.95 102.64 -51.345 99.2253 -3807.92 ENERGY: 1359 3061.8161 3987.8216 5663.0050 11.9415 -107065.6313 4118.9055 0.0000 0.0000 0.0000 -90222.1415 0.0000 -90222.1415 -90222.1415 0.0000 -4202.6203 -4196.1193 373612.4489 -4202.6203 -4196.1193 LINE MINIMIZER BRACKET: DX 3.54083e-06 3.93426e-07 DU -0.00712567 0.00236563 DUDX -25.0824 28.0893 34.0512 PRESSURE: 1360 -4382.69 -33.6771 -50.9483 -33.6771 -4410.92 99.8729 -50.9483 99.8729 -3814.24 GPRESSURE: 1360 -4373.48 -38.8639 -46.0371 -32.1165 -4406.95 102.644 -51.3441 99.2297 -3807.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360 3061.8145 3987.8219 5663.0051 11.9415 -107065.6286 4118.9043 0.0000 0.0000 0.0000 -90222.1413 0.0000 -90222.1413 -90222.1413 0.0000 -4202.6159 -4196.1156 373612.4489 -4202.6159 -4196.1156 LINE MINIMIZER BRACKET: DX 3.54083e-07 3.93426e-07 DU -0.00013797 0.00236563 DUDX 22.7762 28.0893 34.0512 PRESSURE: 1361 -4382.69 -33.6781 -50.95 -33.6781 -4410.92 99.8669 -50.95 99.8669 -3814.24 GPRESSURE: 1361 -4373.48 -38.865 -46.0382 -32.1168 -4406.95 102.64 -51.345 99.2253 -3807.92 ENERGY: 1361 3061.8161 3987.8216 5663.0050 11.9415 -107065.6313 4118.9055 0.0000 0.0000 0.0000 -90222.1415 0.0000 -90222.1415 -90222.1415 0.0000 -4202.6203 -4196.1193 373612.4489 -4202.6203 -4196.1193 LINE MINIMIZER REDUCING GRADIENT FROM 17689.6 TO 17.6896 PRESSURE: 1362 -4383.36 -35.0922 -51.0569 -35.0922 -4407.12 102.641 -51.0569 102.641 -3815.88 GPRESSURE: 1362 -4378.4 -38.848 -46.6351 -32.0898 -4406.31 104.554 -49.8873 100.657 -3813.17 ENERGY: 1362 3056.1475 3986.2287 5662.6580 12.0055 -107069.1143 4121.4112 0.0000 0.0000 0.0000 -90230.6633 0.0000 -90230.6633 -90230.6633 0.0000 -4202.1223 -4199.2965 373612.4489 -4202.1223 -4199.2965 PRESSURE: 1363 -4388.26 -36.3368 -51.2098 -36.3368 -4407.43 105.168 -51.2098 105.168 -3821.68 GPRESSURE: 1363 -4383.82 -38.5976 -47.1509 -31.8119 -4405.88 106.452 -48.3387 102.087 -3818.63 ENERGY: 1363 3055.6966 3986.2303 5662.3941 12.1436 -107072.8526 4124.4857 0.0000 0.0000 0.0000 -90231.9023 0.0000 -90231.9023 -90231.9023 0.0000 -4205.7891 -4202.7763 373612.4489 -4205.7891 -4202.7763 PRESSURE: 1364 -4410.2 -38.7932 -51.7306 -38.7932 -4420.11 109.539 -51.7306 109.539 -3846.17 GPRESSURE: 1364 -4395.56 -37.8323 -48.0036 -30.9763 -4405.35 110.3 -45.1346 104.953 -3830.63 ENERGY: 1364 3070.5112 3991.0265 5662.1144 12.6430 -107081.0743 4132.4687 0.0000 0.0000 0.0000 -90212.3105 0.0000 -90212.3105 -90212.3105 0.0000 -4225.4936 -4210.5124 373612.4489 -4225.4936 -4210.5124 LINE MINIMIZER BRACKET: DX 0.000688283 0.00137657 DU -1.23897 19.5918 DUDX -7089.06 3570.32 25128.1 PRESSURE: 1365 -4386.19 -35.9243 -51.1526 -35.9243 -4406.95 104.37 -51.1526 104.37 -3819.27 GPRESSURE: 1365 -4381.99 -38.6875 -46.9896 -31.9105 -4406.08 105.838 -48.8576 101.627 -3816.77 ENERGY: 1365 3055.2669 3986.0527 5662.4727 12.0894 -107071.6083 4123.3987 0.0000 0.0000 0.0000 -90232.3279 0.0000 -90232.3279 -90232.3279 0.0000 -4204.1371 -4201.6144 373612.4489 -4204.1371 -4201.6144 LINE MINIMIZER BRACKET: DX 0.000459493 0.00022879 DU -1.66458 0.425607 DUDX -7089.06 19.3715 3570.32 PRESSURE: 1366 -4385.83 -35.8384 -51.1415 -35.8384 -4406.93 104.209 -51.1415 104.209 -3818.86 GPRESSURE: 1366 -4381.63 -38.7037 -46.954 -31.9249 -4406.15 105.716 -48.9621 101.536 -3816.41 ENERGY: 1366 3055.2502 3986.0383 5662.4895 12.0796 -107071.3738 4123.1883 0.0000 0.0000 0.0000 -90232.3279 0.0000 -90232.3279 -90232.3279 0.0000 -4203.8730 -4201.3969 373612.4489 -4203.8730 -4201.3969 LINE MINIMIZER BRACKET: DX 4.59493e-05 0.00022879 DU -1.33243e-05 0.425607 DUDX -692.706 19.3715 3570.32 LINE MINIMIZER REDUCING GRADIENT FROM 17945 TO 17.945 PRESSURE: 1367 -4399.82 -36.2818 -53.8352 -36.2818 -4418.95 102.566 -53.8352 102.566 -3818.03 GPRESSURE: 1367 -4384.14 -37.543 -50.4841 -31.2376 -4405.7 105.884 -50.407 100.662 -3811.85 ENERGY: 1367 3056.2887 3986.0554 5662.0370 12.1311 -107082.5772 4125.0342 0.0000 0.0000 0.0000 -90241.0310 0.0000 -90241.0310 -90241.0310 0.0000 -4212.2658 -4200.5643 373612.4489 -4212.2658 -4200.5643 PRESSURE: 1368 -4417.86 -36.5219 -56.5936 -36.5219 -4434.99 100.762 -56.5936 100.762 -3821.41 GPRESSURE: 1368 -4387.01 -36.2423 -53.9748 -30.4038 -4405.47 106.082 -51.8472 99.7928 -3807.6 ENERGY: 1368 3062.2116 3987.8792 5661.6836 12.2966 -107094.0600 4127.4476 0.0000 0.0000 0.0000 -90242.5414 0.0000 -90242.5414 -90242.5414 0.0000 -4224.7558 -4200.0283 373612.4489 -4224.7558 -4200.0283 PRESSURE: 1369 -4465.9 -36.5349 -62.1187 -36.5349 -4478.96 96.5384 -62.1187 96.5384 -3840.13 GPRESSURE: 1369 -4393.52 -33.3265 -60.6753 -28.4323 -4405.41 106.433 -54.5294 97.9746 -3799.42 ENERGY: 1369 3088.7302 3996.9484 5661.2805 12.9669 -107117.6111 4134.0977 0.0000 0.0000 0.0000 -90223.5875 0.0000 -90223.5875 -90223.5875 0.0000 -4261.6624 -4199.4498 373612.4489 -4261.6624 -4199.4498 LINE MINIMIZER BRACKET: DX 0.000687126 0.00137425 DU -1.51041 18.9539 DUDX -7416.7 3149.63 24459.3 PRESSURE: 1370 -4412.19 -36.4738 -55.8317 -36.4738 -4429.85 101.283 -55.8317 101.283 -3819.97 GPRESSURE: 1370 -4386.2 -36.6389 -53.0082 -30.666 -4405.51 105.999 -51.4798 100.02 -3808.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 3059.9600 3987.1544 5661.7773 12.2361 -107090.6670 4126.6763 0.0000 0.0000 0.0000 -90242.8630 0.0000 -90242.8630 -90242.8630 0.0000 -4220.6716 -4200.1763 373612.4489 -4220.6716 -4200.1763 LINE MINIMIZER BRACKET: DX 0.000484781 0.000202345 DU -1.83204 0.32163 DUDX -7416.7 33.415 3149.63 PRESSURE: 1371 -4410.84 -36.4314 -55.626 -36.4314 -4428.67 101.438 -55.626 101.438 -3819.7 GPRESSURE: 1371 -4385.96 -36.7049 -52.753 -30.6979 -4405.53 106.01 -51.3664 100.108 -3809.13 ENERGY: 1371 3059.4834 3987.0040 5661.8010 12.2230 -107089.8484 4126.4991 0.0000 0.0000 0.0000 -90242.8379 0.0000 -90242.8379 -90242.8379 0.0000 -4219.7360 -4200.2053 373612.4489 -4219.7360 -4200.2053 LINE MINIMIZER BRACKET: DX 4.84781e-05 0.000202345 DU -0.0251276 0.32163 DUDX -712.693 33.415 3149.63 PRESSURE: 1372 -4412.05 -36.4751 -55.8102 -36.4751 -4429.74 101.298 -55.8102 101.298 -3819.94 GPRESSURE: 1372 -4386.17 -36.6516 -52.9812 -30.6752 -4405.52 105.999 -51.4675 100.028 -3808.84 ENERGY: 1372 3059.9112 3987.1390 5661.7796 12.2347 -107090.5822 4126.6584 0.0000 0.0000 0.0000 -90242.8592 0.0000 -90242.8592 -90242.8592 0.0000 -4220.5742 -4200.1762 373612.4489 -4220.5742 -4200.1762 LINE MINIMIZER BRACKET: DX 4.84781e-06 0.000202345 DU -0.0037609 0.32163 DUDX -41.1646 33.415 3149.63 PRESSURE: 1373 -4412.18 -36.4714 -55.8298 -36.4714 -4429.84 101.283 -55.8298 101.283 -3819.97 GPRESSURE: 1373 -4386.2 -36.6375 -53.0058 -30.6644 -4405.52 105.998 -51.479 100.019 -3808.82 ENERGY: 1373 3059.9551 3987.1529 5661.7775 12.2359 -107090.6608 4126.6745 0.0000 0.0000 0.0000 -90242.8650 0.0000 -90242.8650 -90242.8650 0.0000 -4220.6642 -4200.1787 373612.4489 -4220.6642 -4200.1787 LINE MINIMIZER BRACKET: DX 4.36303e-06 4.84781e-07 DU -0.00572934 0.00196845 DUDX -41.1646 25.9362 33.415 PRESSURE: 1374 -4412.16 -36.4772 -55.8284 -36.4772 -4429.84 101.286 -55.8284 101.286 -3819.97 GPRESSURE: 1374 -4386.19 -36.6444 -53.004 -30.6709 -4405.52 106 -51.4782 100.022 -3808.83 ENERGY: 1374 3059.9507 3987.1515 5661.7777 12.2358 -107090.6548 4126.6729 0.0000 0.0000 0.0000 -90242.8663 0.0000 -90242.8663 -90242.8663 0.0000 -4220.6571 -4200.1804 373612.4489 -4220.6571 -4200.1804 LINE MINIMIZER BRACKET: DX 3.92673e-06 4.36303e-07 DU -0.00703549 0.00130615 DUDX -41.1646 19.1897 25.9362 PRESSURE: 1375 -4412.15 -36.4771 -55.8268 -36.4771 -4429.83 101.287 -55.8268 101.287 -3819.97 GPRESSURE: 1375 -4386.19 -36.6452 -53.002 -30.6714 -4405.52 105.999 -51.4774 100.022 -3808.83 ENERGY: 1375 3059.9467 3987.1502 5661.7779 12.2357 -107090.6483 4126.6714 0.0000 0.0000 0.0000 -90242.8663 0.0000 -90242.8663 -90242.8663 0.0000 -4220.6495 -4200.1807 373612.4489 -4220.6495 -4200.1807 LINE MINIMIZER BRACKET: DX 3.92673e-07 4.36303e-07 DU -6.73637e-07 0.00130615 DUDX 13.146 19.1897 25.9362 PRESSURE: 1376 -4412.16 -36.4772 -55.8284 -36.4772 -4429.84 101.286 -55.8284 101.286 -3819.97 GPRESSURE: 1376 -4386.19 -36.6444 -53.004 -30.6709 -4405.52 106 -51.4782 100.022 -3808.83 ENERGY: 1376 3059.9507 3987.1515 5661.7777 12.2358 -107090.6548 4126.6729 0.0000 0.0000 0.0000 -90242.8663 0.0000 -90242.8663 -90242.8663 0.0000 -4220.6571 -4200.1804 373612.4489 -4220.6571 -4200.1804 LINE MINIMIZER REDUCING GRADIENT FROM 17139.6 TO 17.1396 PRESSURE: 1377 -4417.91 -39.9652 -54.3956 -39.9652 -4435.41 102.827 -54.3956 102.827 -3839.27 GPRESSURE: 1377 -4384.93 -42.1655 -53.2081 -33.7709 -4401.77 107.55 -51.7893 101.586 -3821.3 ENERGY: 1377 3061.7365 3988.2020 5661.4350 12.4786 -107104.5062 4129.6530 0.0000 0.0000 0.0000 -90251.0012 0.0000 -90251.0012 -90251.0012 0.0000 -4230.8620 -4202.6643 373612.4489 -4230.8620 -4202.6643 PRESSURE: 1378 -4427.49 -43.2544 -52.944 -43.2544 -4444.91 104.271 -52.944 104.271 -3862.62 GPRESSURE: 1378 -4383.89 -47.4745 -53.3204 -36.6672 -4398.22 109.141 -52.0008 103.19 -3834.05 ENERGY: 1378 3068.4219 3990.8071 5661.2020 12.8850 -107118.5358 4133.1629 0.0000 0.0000 0.0000 -90252.0569 0.0000 -90252.0569 -90252.0569 0.0000 -4245.0068 -4205.3866 373612.4489 -4245.0068 -4205.3866 PRESSURE: 1379 -4458.68 -49.8419 -49.7596 -49.8419 -4475.75 106.764 -49.7596 106.764 -3921.63 GPRESSURE: 1379 -4382.9 -58.0114 -53.054 -42.4038 -4391.79 112.313 -51.9313 106.406 -3860.63 ENERGY: 1379 3096.5197 4000.6861 5661.0688 14.1943 -107147.4621 4141.8966 0.0000 0.0000 0.0000 -90233.0965 0.0000 -90233.0965 -90233.0965 0.0000 -4285.3539 -4211.7745 373612.4489 -4285.3539 -4211.7745 LINE MINIMIZER BRACKET: DX 0.000679319 0.00135864 DU -1.05571 18.9604 DUDX -6811.75 3563.21 24516.5 PRESSURE: 1380 -4423.74 -42.1302 -53.4069 -42.1302 -4441.2 103.792 -53.4069 103.792 -3854.03 GPRESSURE: 1380 -4384.25 -45.6511 -53.2455 -35.6826 -4399.48 108.597 -51.8926 102.642 -3829.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 3065.5382 3989.7236 5661.2706 12.7249 -107113.6477 4131.8790 0.0000 0.0000 0.0000 -90252.5114 0.0000 -90252.5114 -90252.5114 0.0000 -4239.6538 -4204.4322 373612.4489 -4239.6538 -4204.4322 LINE MINIMIZER BRACKET: DX 0.000442811 0.000236508 DU -1.51022 0.454502 DUDX -6811.75 -54.9034 3563.21 PRESSURE: 1381 -4424.08 -42.2432 -53.3717 -42.2432 -4441.53 103.836 -53.3717 103.836 -3854.85 GPRESSURE: 1381 -4384.2 -45.8337 -53.2649 -35.7813 -4399.33 108.648 -51.9137 102.693 -3830.01 ENERGY: 1381 3065.7998 3989.8235 5661.2631 12.7400 -107114.1219 4132.0044 0.0000 0.0000 0.0000 -90252.4911 0.0000 -90252.4911 -90252.4911 0.0000 -4240.1536 -4204.5120 373612.4489 -4240.1536 -4204.5120 LINE MINIMIZER BRACKET: DX 0.000442811 2.36508e-05 DU -1.51022 0.0203173 DUDX -6811.75 -54.9034 306.625 PRESSURE: 1382 -4423.77 -42.1394 -53.4031 -42.1394 -4441.23 103.793 -53.4031 103.793 -3854.11 GPRESSURE: 1382 -4384.24 -45.6671 -53.247 -35.6902 -4399.47 108.599 -51.8945 102.643 -3829.61 ENERGY: 1382 3065.5641 3989.7336 5661.2698 12.7264 -107113.6950 4131.8915 0.0000 0.0000 0.0000 -90252.5096 0.0000 -90252.5096 -90252.5096 0.0000 -4239.7033 -4204.4399 373612.4489 -4239.7033 -4204.4399 LINE MINIMIZER BRACKET: DX 0.000442811 2.36508e-06 DU -1.51022 0.00180464 DUDX -6811.75 -54.9034 -18.7716 PRESSURE: 1383 -4423.74 -42.1302 -53.4069 -42.1302 -4441.2 103.792 -53.4069 103.792 -3854.03 GPRESSURE: 1383 -4384.25 -45.6511 -53.2455 -35.6826 -4399.48 108.597 -51.8926 102.642 -3829.57 ENERGY: 1383 3065.5382 3989.7236 5661.2706 12.7249 -107113.6477 4131.8790 0.0000 0.0000 0.0000 -90252.5114 0.0000 -90252.5114 -90252.5114 0.0000 -4239.6538 -4204.4322 373612.4489 -4239.6538 -4204.4322 LINE MINIMIZER REDUCING GRADIENT FROM 18050.5 TO 18.0505 PRESSURE: 1384 -4408.55 -36.9777 -51.44 -36.9777 -4426.86 102.067 -51.44 102.067 -3835.02 GPRESSURE: 1384 -4382.41 -42.647 -52.8907 -30.5632 -4397.29 104.582 -52.903 99.1536 -3818.73 ENERGY: 1384 3062.2869 3990.4548 5660.8614 12.7132 -107121.8896 4134.8072 0.0000 0.0000 0.0000 -90260.7661 0.0000 -90260.7661 -90260.7661 0.0000 -4223.4764 -4199.4751 373612.4489 -4223.4764 -4199.4751 PRESSURE: 1385 -4397.31 -31.8563 -49.4459 -31.8563 -4416.72 100.145 -49.4459 100.145 -3820.05 GPRESSURE: 1385 -4380.75 -39.557 -52.4066 -25.3862 -4395.32 100.568 -53.7893 95.6701 -3808.02 ENERGY: 1385 3064.1569 3992.8772 5660.5311 12.7721 -107130.2675 4138.2868 0.0000 0.0000 0.0000 -90261.6434 0.0000 -90261.6434 -90261.6434 0.0000 -4211.3557 -4194.6962 373612.4489 -4211.3557 -4194.6962 PRESSURE: 1386 -4387.16 -21.5951 -46.0618 -21.5951 -4409.02 95.3633 -46.0618 95.3633 -3802.72 GPRESSURE: 1386 -4378.36 -32.9561 -51.7275 -14.6964 -4392.06 92.1901 -55.8918 88.3229 -3787.52 ENERGY: 1386 3083.2855 4002.8023 5660.1128 13.1045 -107147.8844 4147.0424 0.0000 0.0000 0.0000 -90241.5367 0.0000 -90241.5367 -90241.5367 0.0000 -4199.6325 -4185.9813 373612.4489 -4199.6325 -4185.9813 LINE MINIMIZER BRACKET: DX 0.000654682 0.00130936 DU -0.877345 20.1067 DUDX -6969.83 4161.32 26653.3 PRESSURE: 1387 -4400.99 -33.8269 -50.1832 -33.8269 -4419.97 100.899 -50.1832 100.899 -3825.22 GPRESSURE: 1387 -4381.26 -40.7756 -52.5837 -27.3894 -4395.95 102.092 -53.4476 96.9933 -3812.03 ENERGY: 1387 3062.8474 3991.7621 5660.6466 12.7415 -107127.0128 4136.9038 0.0000 0.0000 0.0000 -90262.1114 0.0000 -90262.1114 -90262.1114 0.0000 -4215.3921 -4196.4120 373612.4489 -4215.3921 -4196.4120 LINE MINIMIZER BRACKET: DX 0.000407079 0.000247603 DU -1.34526 0.46792 DUDX -6969.83 -56.4209 4161.32 PRESSURE: 1388 -4400.63 -33.6383 -50.0898 -33.6383 -4419.61 100.843 -50.0898 100.843 -3824.66 GPRESSURE: 1388 -4381.23 -40.6635 -52.5482 -27.198 -4395.88 101.959 -53.4639 96.8778 -3811.62 ENERGY: 1388 3062.9454 3991.8627 5660.6346 12.7441 -107127.3427 4137.0384 0.0000 0.0000 0.0000 -90262.1176 0.0000 -90262.1176 -90262.1176 0.0000 -4214.9680 -4196.2451 373612.4489 -4214.9680 -4196.2451 LINE MINIMIZER BRACKET: DX 2.47603e-05 0.000222843 DU -0.00618281 0.474103 DUDX -56.4209 365.034 4161.32 PRESSURE: 1389 -4400.74 -33.6917 -50.1205 -33.6917 -4419.7 100.864 -50.1205 100.864 -3824.83 GPRESSURE: 1389 -4381.24 -40.6946 -52.5618 -27.2525 -4395.88 102.003 -53.4618 96.9165 -3811.74 ENERGY: 1389 3062.9155 3991.8326 5660.6381 12.7433 -107127.2390 4136.9984 0.0000 0.0000 0.0000 -90262.1111 0.0000 -90262.1111 -90262.1111 0.0000 -4215.0874 -4196.2887 373612.4489 -4215.0874 -4196.2887 LINE MINIMIZER BRACKET: DX 7.35135e-06 0.000222843 DU -0.00644824 0.474103 DUDX 239.851 365.034 4161.32 PRESSURE: 1390 -4400.63 -33.6383 -50.0898 -33.6383 -4419.61 100.843 -50.0898 100.843 -3824.66 GPRESSURE: 1390 -4381.23 -40.6635 -52.5482 -27.198 -4395.88 101.959 -53.4639 96.8778 -3811.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 3062.9454 3991.8627 5660.6346 12.7441 -107127.3427 4137.0384 0.0000 0.0000 0.0000 -90262.1176 0.0000 -90262.1176 -90262.1176 0.0000 -4214.9680 -4196.2451 373612.4489 -4214.9680 -4196.2451 LINE MINIMIZER REDUCING GRADIENT FROM 16795.4 TO 16.7954 PRESSURE: 1391 -4370.14 -33.1085 -48.6385 -33.1085 -4398.46 104.152 -48.6385 104.152 -3805.96 GPRESSURE: 1391 -4370.63 -40.0381 -50.9706 -26.7057 -4396.7 103.801 -52.1525 99.3754 -3805.35 ENERGY: 1391 3056.9693 3992.1624 5660.1180 12.4493 -107132.0475 4139.9908 0.0000 0.0000 0.0000 -90270.3578 0.0000 -90270.3578 -90270.3578 0.0000 -4191.5195 -4190.8906 373612.4489 -4191.5195 -4190.8906 PRESSURE: 1392 -4343.65 -32.5131 -47.2986 -32.5131 -4381.01 107.073 -47.2986 107.073 -3791.21 GPRESSURE: 1392 -4360.3 -39.3124 -49.4853 -26.1248 -4397.54 105.464 -50.9372 101.697 -3799.24 ENERGY: 1392 3054.8473 3993.8799 5659.7051 12.3026 -107137.0019 4143.4610 0.0000 0.0000 0.0000 -90272.8061 0.0000 -90272.8061 -90272.8061 0.0000 -4171.9586 -4185.6931 373612.4489 -4171.9586 -4185.6931 PRESSURE: 1393 -4302.45 -31.1023 -44.2953 -31.1023 -4357.47 112.128 -44.2953 112.128 -3773.08 GPRESSURE: 1393 -4340.14 -37.459 -46.1357 -24.6216 -4399.49 108.58 -48.1441 106.187 -3787.12 ENERGY: 1393 3062.2016 4001.5711 5659.1974 12.4476 -107147.6108 4152.0900 0.0000 0.0000 0.0000 -90260.1031 0.0000 -90260.1031 -90260.1031 0.0000 -4144.3344 -4175.5809 373612.4489 -4144.3344 -4175.5809 LINE MINIMIZER BRACKET: DX 0.000663037 0.00132607 DU -2.44826 12.703 DUDX -8062.56 717.615 18498 PRESSURE: 1394 -4346.11 -32.5736 -47.4161 -32.5736 -4382.58 106.785 -47.4161 106.785 -3792.49 GPRESSURE: 1394 -4361.31 -39.3868 -49.6188 -26.1854 -4397.45 105.294 -51.0421 101.463 -3799.82 ENERGY: 1394 3054.8859 3993.6443 5659.7417 12.3106 -107136.4819 4143.0898 0.0000 0.0000 0.0000 -90272.8096 0.0000 -90272.8096 -90272.8096 0.0000 -4173.7268 -4186.1924 373612.4489 -4173.7268 -4186.1924 LINE MINIMIZER BRACKET: DX 0.000596733 6.63037e-05 DU -2.45182 0.00355737 DUDX -8062.56 -162.928 717.615 PRESSURE: 1395 -4345.18 -32.546 -47.3715 -32.546 -4381.97 106.898 -47.3715 106.898 -3792 GPRESSURE: 1395 -4360.93 -39.3536 -49.5682 -26.1582 -4397.47 105.362 -51.0021 101.555 -3799.6 ENERGY: 1395 3054.8669 3993.7312 5659.7278 12.3074 -107136.6703 4143.2287 0.0000 0.0000 0.0000 -90272.8082 0.0000 -90272.8082 -90272.8082 0.0000 -4173.0500 -4185.9975 373612.4489 -4173.0500 -4185.9975 LINE MINIMIZER BRACKET: DX 0.000596733 2.49393e-05 DU -2.45182 0.00145496 DUDX -8062.56 -162.928 168.28 PRESSURE: 1396 -4345.77 -32.5652 -47.3994 -32.5652 -4382.34 106.825 -47.3994 106.825 -3792.3 GPRESSURE: 1396 -4361.17 -39.376 -49.5995 -26.1772 -4397.45 105.317 -51.0278 101.496 -3799.74 ENERGY: 1396 3054.8783 3993.6761 5659.7366 12.3094 -107136.5464 4143.1408 0.0000 0.0000 0.0000 -90272.8052 0.0000 -90272.8052 -90272.8052 0.0000 -4173.4719 -4186.1155 373612.4489 -4173.4719 -4186.1155 LINE MINIMIZER BRACKET: DX 0.000596733 9.18188e-06 DU -2.45182 0.00442749 DUDX -8062.56 -162.928 -41.033 PRESSURE: 1397 -4346.11 -32.5736 -47.4161 -32.5736 -4382.58 106.785 -47.4161 106.785 -3792.49 GPRESSURE: 1397 -4361.31 -39.3868 -49.6188 -26.1854 -4397.45 105.294 -51.0421 101.463 -3799.82 ENERGY: 1397 3054.8859 3993.6443 5659.7417 12.3106 -107136.4819 4143.0898 0.0000 0.0000 0.0000 -90272.8097 0.0000 -90272.8097 -90272.8097 0.0000 -4173.7268 -4186.1924 373612.4489 -4173.7268 -4186.1924 LINE MINIMIZER REDUCING GRADIENT FROM 15943.3 TO 15.9433 PRESSURE: 1398 -4338.23 -30.9559 -43.6394 -30.9559 -4367.76 107.108 -43.6394 107.108 -3799.93 GPRESSURE: 1398 -4353.73 -38.0857 -46.0069 -25.3624 -4387.33 103.851 -46.1995 101.199 -3807.27 ENERGY: 1398 3056.1345 3992.5180 5659.2396 12.2608 -107146.8918 4146.4616 0.0000 0.0000 0.0000 -90280.2774 0.0000 -90280.2774 -90280.2774 0.0000 -4168.6416 -4182.7771 373612.4489 -4168.6416 -4182.7771 PRESSURE: 1399 -4334.17 -29.3683 -39.7909 -29.3683 -4356.68 107.198 -39.7909 107.198 -3811.12 GPRESSURE: 1399 -4346.52 -36.6685 -42.3064 -24.4684 -4377.48 102.294 -41.2946 100.838 -3814.97 ENERGY: 1399 3062.1040 3992.9935 5658.8313 12.3405 -107157.5283 4150.3170 0.0000 0.0000 0.0000 -90280.9420 0.0000 -90280.9420 -90280.9420 0.0000 -4167.3226 -4179.6552 373612.4489 -4167.3226 -4179.6552 PRESSURE: 1400 -4337.37 -26.693 -32.2493 -26.693 -4345.41 106.702 -32.2493 106.702 -3844.4 GPRESSURE: 1400 -4332.93 -33.9044 -35.0044 -22.7964 -4358.22 98.8438 -31.6274 99.8229 -3830.87 TIMING: 1400 CPU: 232.1, 0.160101/step Wall: 232.1, 0.160101/step, 0.115628 hours remaining, 2588.972656 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 3088.2890 3998.7522 5658.3027 12.8893 -107179.3261 4159.5957 0.0000 0.0000 0.0000 -90261.4973 0.0000 -90261.4973 -90261.4973 0.0000 -4175.7260 -4174.0040 373612.4489 -4175.7260 -4174.0040 LINE MINIMIZER BRACKET: DX 0.000680207 0.00136041 DU -0.664579 19.4447 DUDX -5956.97 4091.23 24435.6 PRESSURE: 1401 -4335.37 -29.9719 -41.3765 -29.9719 -4360.68 107.173 -41.3765 107.173 -3806.12 GPRESSURE: 1401 -4349.41 -37.22 -43.8339 -24.8072 -4381.4 102.923 -43.3049 100.982 -3811.8 ENERGY: 1401 3059.1253 3992.6087 5658.9847 12.2927 -107153.1963 4148.7010 0.0000 0.0000 0.0000 -90281.4838 0.0000 -90281.4838 -90281.4838 0.0000 -4167.3910 -4180.8698 373612.4489 -4167.3910 -4180.8698 LINE MINIMIZER BRACKET: DX 0.000405666 0.000274541 DU -1.20638 0.541805 DUDX -5956.97 27.4571 4091.23 PRESSURE: 1402 -4335.58 -30.0744 -41.6131 -30.0744 -4361.34 107.173 -41.6131 107.173 -3805.48 GPRESSURE: 1402 -4349.81 -37.3144 -44.0613 -24.8697 -4382 103.02 -43.604 101.009 -3811.38 ENERGY: 1402 3058.7506 3992.5740 5659.0087 12.2875 -107152.5697 4148.4691 0.0000 0.0000 0.0000 -90281.4798 0.0000 -90281.4798 -90281.4798 0.0000 -4167.4637 -4181.0646 373612.4489 -4167.4637 -4181.0646 LINE MINIMIZER BRACKET: DX 4.05666e-05 0.000274541 DU -0.00399385 0.541805 DUDX -572.231 27.4571 4091.23 PRESSURE: 1403 -4335.39 -29.98 -41.403 -29.98 -4360.76 107.171 -41.403 107.171 -3806.05 GPRESSURE: 1403 -4349.45 -37.2272 -43.8593 -24.8105 -4381.48 102.932 -43.3388 100.983 -3811.75 ENERGY: 1403 3059.0837 3992.6047 5658.9873 12.2921 -107153.1296 4148.6756 0.0000 0.0000 0.0000 -90281.4862 0.0000 -90281.4862 -90281.4862 0.0000 -4167.4000 -4180.8926 373612.4489 -4167.4000 -4180.8926 LINE MINIMIZER BRACKET: DX 3.61434e-05 4.42321e-06 DU -0.00635108 0.00235724 DUDX -572.231 -37.9805 27.4571 PRESSURE: 1404 -4335.39 -29.9786 -41.4005 -29.9786 -4360.75 107.172 -41.4005 107.172 -3806.05 GPRESSURE: 1404 -4349.45 -37.2259 -43.857 -24.8097 -4381.47 102.931 -43.3355 100.983 -3811.76 ENERGY: 1404 3059.0878 3992.6051 5658.9870 12.2922 -107153.1364 4148.6781 0.0000 0.0000 0.0000 -90281.4861 0.0000 -90281.4861 -90281.4861 0.0000 -4167.3993 -4180.8904 373612.4489 -4167.3993 -4180.8904 LINE MINIMIZER BRACKET: DX 3.61434e-05 4.42321e-07 DU -0.00635108 8.71462e-05 DUDX -572.231 -37.9805 -31.4386 PRESSURE: 1405 -4335.39 -29.98 -41.403 -29.98 -4360.76 107.171 -41.403 107.171 -3806.05 GPRESSURE: 1405 -4349.45 -37.2271 -43.8593 -24.8105 -4381.48 102.932 -43.3388 100.983 -3811.75 ENERGY: 1405 3059.0837 3992.6047 5658.9873 12.2921 -107153.1296 4148.6756 0.0000 0.0000 0.0000 -90281.4862 0.0000 -90281.4862 -90281.4862 0.0000 -4167.4000 -4180.8926 373612.4489 -4167.4000 -4180.8926 LINE MINIMIZER REDUCING GRADIENT FROM 17306.3 TO 17.3063 PRESSURE: 1406 -4349.23 -32.5704 -39.8225 -32.5704 -4378.1 99.9768 -39.8225 99.9768 -3803.88 GPRESSURE: 1406 -4352.26 -38.8333 -43.5557 -28.2953 -4387.26 97.7482 -41.3082 96.0148 -3804.4 ENERGY: 1406 3062.4596 3992.1141 5658.5557 12.3038 -107166.4477 4151.9902 0.0000 0.0000 0.0000 -90289.0244 0.0000 -90289.0244 -90289.0244 0.0000 -4177.0721 -4181.3094 373612.4489 -4177.0721 -4181.3094 PRESSURE: 1407 -4367.3 -35.2714 -38.1531 -35.2714 -4399.62 92.4817 -38.1531 92.4817 -3805.54 GPRESSURE: 1407 -4355.53 -40.4613 -43.1797 -31.8231 -4393.47 92.4196 -39.2103 90.898 -3797.16 ENERGY: 1407 3070.8086 3993.2653 5658.2213 12.4193 -107180.0054 4155.8211 0.0000 0.0000 0.0000 -90289.4697 0.0000 -90289.4697 -90289.4697 0.0000 -4190.8185 -4182.0530 373612.4489 -4190.8185 -4182.0530 PRESSURE: 1408 -4415.65 -40.9043 -34.2315 -40.9043 -4454.49 76.937 -34.2315 76.937 -3820.83 GPRESSURE: 1408 -4362.91 -43.5886 -41.8581 -38.8664 -4406.41 81.6191 -34.5159 80.5048 -3783.53 ENERGY: 1408 3102.5084 4000.4857 5657.8419 12.9598 -107207.7363 4165.1574 0.0000 0.0000 0.0000 -90268.7832 0.0000 -90268.7832 -90268.7832 0.0000 -4230.3265 -4184.2853 373612.4489 -4230.3265 -4184.2853 LINE MINIMIZER BRACKET: DX 0.000641108 0.00128222 DU -0.445303 20.6864 DUDX -6249.33 4865.03 27348.5 PRESSURE: 1409 -4358.91 -34.081 -38.8752 -34.081 -4389.73 95.8119 -38.8752 95.8119 -3804.27 GPRESSURE: 1409 -4354.08 -39.7535 -43.3331 -30.2795 -4390.74 94.7813 -40.113 93.1718 -3800.25 ENERGY: 1409 3066.5427 3992.5597 5658.3557 12.3560 -107174.0451 4154.0795 0.0000 0.0000 0.0000 -90290.1514 0.0000 -90290.1514 -90290.1514 0.0000 -4184.3055 -4181.6899 373612.4489 -4184.3055 -4181.6899 LINE MINIMIZER BRACKET: DX 0.000360602 0.000280506 DU -1.12702 0.681716 DUDX -6249.33 -6.14651 4865.03 LINE MINIMIZER REDUCING GRADIENT FROM 17413 TO 17.413 PRESSURE: 1410 -4356.98 -31.5713 -34.749 -31.5713 -4387.93 94.2352 -34.749 94.2352 -3808.43 GPRESSURE: 1410 -4349.31 -39.544 -40.3545 -31.3156 -4383.75 94.8951 -37.6369 92.5947 -3798.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 3064.8352 3990.7862 5658.0177 12.3588 -107181.5265 4157.3616 0.0000 0.0000 0.0000 -90298.1670 0.0000 -90298.1670 -90298.1670 0.0000 -4184.4440 -4177.1680 373612.4489 -4184.4440 -4177.1680 PRESSURE: 1411 -4358.93 -29.0452 -30.4776 -29.0452 -4390.12 92.3401 -30.4776 92.3401 -3816.72 GPRESSURE: 1411 -4344.62 -39.1849 -37.2147 -32.249 -4376.98 94.8308 -35.0338 91.8472 -3796.96 ENERGY: 1411 3067.0926 3990.4022 5657.7784 12.4744 -107189.2717 4161.1599 0.0000 0.0000 0.0000 -90300.3641 0.0000 -90300.3641 -90300.3641 0.0000 -4188.5893 -4172.8546 373612.4489 -4188.5893 -4172.8546 PRESSURE: 1412 -4374.78 -24.3766 -21.4288 -24.3766 -4406.03 87.6797 -21.4288 87.6797 -3845.17 GPRESSURE: 1412 -4335.61 -38.4549 -30.3992 -34.165 -4363.62 94.2215 -29.3298 89.9203 -3794.48 ENERGY: 1412 3083.5631 3993.8144 5657.5842 13.0434 -107205.4176 4170.4235 0.0000 0.0000 0.0000 -90286.9891 0.0000 -90286.9891 -90286.9891 0.0000 -4208.6629 -4164.5712 373612.4489 -4208.6629 -4164.5712 LINE MINIMIZER BRACKET: DX 0.000632278 0.00126456 DU -2.19712 13.375 DUDX -8161.88 1143.64 19991.7 PRESSURE: 1413 -4358.45 -29.3722 -31.0037 -29.3722 -4389.59 92.6025 -31.0037 92.6025 -3815.45 GPRESSURE: 1413 -4345.17 -39.2479 -37.6001 -32.1533 -4377.76 94.8609 -35.3538 91.9613 -3797.11 ENERGY: 1413 3066.5977 3990.3743 5657.8028 12.4540 -107188.2668 4160.6607 0.0000 0.0000 0.0000 -90300.3773 0.0000 -90300.3773 -90300.3773 0.0000 -4187.8268 -4173.3467 373612.4489 -4187.8268 -4173.3467 LINE MINIMIZER BRACKET: DX 0.000553997 7.82814e-05 DU -2.21032 0.0131986 DUDX -8161.88 -11.9939 1143.64 LINE MINIMIZER REDUCING GRADIENT FROM 16526.3 TO 16.5263 PRESSURE: 1414 -4355.74 -29.6441 -34.8463 -29.6441 -4384.57 92.8877 -34.8463 92.8877 -3820.67 GPRESSURE: 1414 -4347.23 -42.0213 -39.2688 -33.0577 -4379.7 93.722 -40.3411 90.1853 -3808.21 ENERGY: 1414 3063.0975 3987.2021 5657.3262 12.3069 -107192.2102 4164.0689 0.0000 0.0000 0.0000 -90308.2087 0.0000 -90308.2087 -90308.2087 0.0000 -4186.9921 -4178.3806 373612.4489 -4186.9921 -4178.3806 PRESSURE: 1415 -4356.45 -30.1462 -38.5048 -30.1462 -4383.38 92.951 -38.5048 92.951 -3829.67 GPRESSURE: 1415 -4349.13 -44.8924 -40.7111 -34.0582 -4381.89 92.4893 -45.1358 88.3296 -3819.58 ENERGY: 1415 3063.3112 3985.4156 5656.9297 12.2640 -107196.2981 4167.9636 0.0000 0.0000 0.0000 -90310.4141 0.0000 -90310.4141 -90310.4141 0.0000 -4189.8330 -4183.5313 373612.4489 -4189.8330 -4183.5313 PRESSURE: 1416 -4368.59 -31.2749 -45.8888 -31.2749 -4392.44 92.7256 -45.8888 92.7256 -3858.76 GPRESSURE: 1416 -4352.81 -50.3802 -43.5473 -35.7653 -4387.01 90.0475 -54.7605 84.674 -3842.84 ENERGY: 1416 3074.9168 3986.0034 5656.3724 12.4949 -107205.0394 4177.3137 0.0000 0.0000 0.0000 -90297.9381 0.0000 -90297.9381 -90297.9381 0.0000 -4206.5969 -4194.2204 373612.4489 -4206.5969 -4194.2204 LINE MINIMIZER BRACKET: DX 0.000641237 0.00128247 DU -2.20547 12.4761 DUDX -7859.18 846.412 18451.6 PRESSURE: 1417 -4356.24 -30.0696 -38.1437 -30.0696 -4383.35 92.9416 -38.1437 92.9416 -3828.64 GPRESSURE: 1417 -4348.96 -44.5866 -40.5724 -33.9375 -4381.68 92.6026 -44.6606 88.5045 -3818.47 ENERGY: 1417 3063.1226 3985.5318 5656.9658 12.2636 -107195.9066 4167.5515 0.0000 0.0000 0.0000 -90310.4714 0.0000 -90310.4714 -90310.4714 0.0000 -4189.4086 -4183.0366 373612.4489 -4189.4086 -4183.0366 LINE MINIMIZER BRACKET: DX 0.000577113 6.41237e-05 DU -2.2627 0.0572301 DUDX -7859.18 -26.5352 846.412 PRESSURE: 1418 -4356.25 -30.0784 -38.1725 -30.0784 -4383.34 92.9478 -38.1725 92.9478 -3828.73 GPRESSURE: 1418 -4348.97 -44.6186 -40.5796 -33.9505 -4381.69 92.5966 -44.7008 88.493 -3818.57 ENERGY: 1418 3063.1397 3985.5196 5656.9621 12.2636 -107195.9384 4167.5925 0.0000 0.0000 0.0000 -90310.4609 0.0000 -90310.4609 -90310.4609 0.0000 -4189.4418 -4183.0784 373612.4489 -4189.4418 -4183.0784 LINE MINIMIZER BRACKET: DX 0.000577113 6.41237e-06 DU -2.2627 0.0105116 DUDX -7859.18 -26.5352 60.6872 PRESSURE: 1419 -4356.25 -30.0708 -38.1479 -30.0708 -4383.35 92.9413 -38.1479 92.9413 -3828.65 GPRESSURE: 1419 -4348.96 -44.5901 -40.5744 -33.9389 -4381.69 92.6011 -44.6659 88.5025 -3818.48 ENERGY: 1419 3063.1243 3985.5306 5656.9654 12.2636 -107195.9126 4167.5556 0.0000 0.0000 0.0000 -90310.4732 0.0000 -90310.4732 -90310.4732 0.0000 -4189.4148 -4183.0437 373612.4489 -4189.4148 -4183.0437 LINE MINIMIZER BRACKET: DX 6.41237e-07 5.77113e-06 DU -0.00179379 0.0123054 DUDX -26.5352 -17.8125 60.6872 PRESSURE: 1420 -4356.25 -30.0714 -38.1474 -30.0714 -4383.35 92.941 -38.1474 92.941 -3828.65 GPRESSURE: 1420 -4348.96 -44.5926 -40.572 -33.9398 -4381.69 92.5995 -44.6668 88.5003 -3818.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 3063.1258 3985.5295 5656.9651 12.2636 -107195.9145 4167.5593 0.0000 0.0000 0.0000 -90310.4713 0.0000 -90310.4713 -90310.4713 0.0000 -4189.4168 -4183.0465 373612.4489 -4189.4168 -4183.0465 LINE MINIMIZER BRACKET: DX 6.41237e-07 5.77113e-07 DU -0.00179379 0.0018735 DUDX -26.5352 -17.8125 -9.96534 PRESSURE: 1421 -4356.25 -30.0708 -38.1479 -30.0708 -4383.35 92.9413 -38.1479 92.9413 -3828.65 GPRESSURE: 1421 -4348.96 -44.5901 -40.5744 -33.9389 -4381.69 92.601 -44.6659 88.5024 -3818.48 ENERGY: 1421 3063.1243 3985.5306 5656.9654 12.2636 -107195.9126 4167.5556 0.0000 0.0000 0.0000 -90310.4732 0.0000 -90310.4732 -90310.4732 0.0000 -4189.4148 -4183.0437 373612.4489 -4189.4148 -4183.0437 LINE MINIMIZER REDUCING GRADIENT FROM 16804 TO 16.804 PRESSURE: 1422 -4363.8 -36.2962 -41.3075 -36.2962 -4394.85 87.0899 -41.3075 87.0899 -3816.5 GPRESSURE: 1422 -4351.33 -47.375 -40.3439 -36.1893 -4386.27 87.7865 -45.1697 82.9725 -3808.45 ENERGY: 1422 3063.8049 3984.5112 5656.3464 11.9911 -107205.4326 4170.8856 0.0000 0.0000 0.0000 -90317.8934 0.0000 -90317.8934 -90317.8934 0.0000 -4191.7177 -4182.0172 373612.4489 -4191.7177 -4182.0172 PRESSURE: 1423 -4375.27 -42.398 -44.3229 -42.398 -4410.23 81.2702 -44.3229 81.2702 -3808.23 GPRESSURE: 1423 -4353.94 -49.9055 -39.9179 -38.2078 -4391.16 83.1129 -45.5128 77.6066 -3798.78 ENERGY: 1423 3068.5708 3984.9901 5655.8282 11.8255 -107215.2473 4174.6999 0.0000 0.0000 0.0000 -90319.3329 0.0000 -90319.3329 -90319.3329 0.0000 -4197.9118 -4181.2922 373612.4489 -4197.9118 -4181.2922 PRESSURE: 1424 -4409.86 -55.0194 -50.2746 -55.0194 -4452.63 69.2486 -50.2746 69.2486 -3802.85 GPRESSURE: 1424 -4359.69 -54.9781 -38.8227 -42.307 -4401.83 73.7016 -46.0641 66.8603 -3780.07 ENERGY: 1424 3090.4241 3990.4382 5655.0941 11.8116 -107235.6387 4183.8690 0.0000 0.0000 0.0000 -90304.0017 0.0000 -90304.0017 -90304.0017 0.0000 -4221.7793 -4180.5303 373612.4489 -4221.7793 -4180.5303 LINE MINIMIZER BRACKET: DX 0.000627722 0.00125544 DU -1.43945 15.3312 DUDX -7164.49 2520.46 22090.9 PRESSURE: 1425 -4371.9 -40.7943 -43.5431 -40.7943 -4405.85 82.8018 -43.5431 82.8018 -3810.06 GPRESSURE: 1425 -4353.24 -49.2512 -40.0437 -37.686 -4389.87 84.3363 -45.4364 79.0055 -3801.32 ENERGY: 1425 3066.9276 3984.7200 5655.9541 11.8586 -107212.6708 4173.6533 0.0000 0.0000 0.0000 -90319.5572 0.0000 -90319.5572 -90319.5572 0.0000 -4195.9373 -4181.4755 373612.4489 -4195.9373 -4181.4755 LINE MINIMIZER BRACKET: DX 0.000463381 0.000164342 DU -1.66371 0.224261 DUDX -7164.49 -20.5382 2520.46 PRESSURE: 1426 -4372.22 -40.9456 -43.6264 -40.9456 -4406.3 82.646 -43.6264 82.646 -3809.87 GPRESSURE: 1426 -4353.31 -49.3075 -40.0355 -37.7294 -4390.03 84.211 -45.4495 78.8627 -3801.06 ENERGY: 1426 3067.0793 3984.7424 5655.9412 11.8549 -107212.9352 4173.7564 0.0000 0.0000 0.0000 -90319.5609 0.0000 -90319.5609 -90319.5609 0.0000 -4196.1307 -4181.4643 373612.4489 -4196.1307 -4181.4643 LINE MINIMIZER BRACKET: DX 1.64342e-05 0.000147908 DU -0.00378765 0.228049 DUDX -20.5382 233.312 2520.46 PRESSURE: 1427 -4372.14 -40.9122 -43.6045 -40.9122 -4406.18 82.6883 -43.6045 82.6883 -3809.92 GPRESSURE: 1427 -4353.29 -49.2975 -40.0368 -37.7234 -4389.98 84.2455 -45.445 78.9017 -3801.13 ENERGY: 1427 3067.0409 3984.7367 5655.9444 11.8558 -107212.8699 4173.7304 0.0000 0.0000 0.0000 -90319.5616 0.0000 -90319.5616 -90319.5616 0.0000 -4196.0831 -4181.4685 373612.4489 -4196.0831 -4181.4685 LINE MINIMIZER BRACKET: DX 1.23005e-05 4.13368e-06 DU -0.00449025 0.000702596 DUDX -20.5382 169.346 233.312 PRESSURE: 1428 -4372.11 -40.8971 -43.5958 -40.8971 -4406.13 82.7059 -43.5958 82.7059 -3809.95 GPRESSURE: 1428 -4353.29 -49.2936 -40.0391 -37.7207 -4389.97 84.2596 -45.4445 78.9183 -3801.16 ENERGY: 1428 3067.0229 3984.7340 5655.9460 11.8563 -107212.8402 4173.7182 0.0000 0.0000 0.0000 -90319.5629 0.0000 -90319.5629 -90319.5629 0.0000 -4196.0618 -4181.4714 373612.4489 -4196.0618 -4181.4714 LINE MINIMIZER BRACKET: DX 1.03515e-05 1.94898e-06 DU -0.00574187 0.00125162 DUDX -20.5382 139.248 169.346 PRESSURE: 1429 -4372.09 -40.8877 -43.5901 -40.8877 -4406.1 82.7155 -43.5901 82.7155 -3809.96 GPRESSURE: 1429 -4353.28 -49.2903 -40.0394 -37.7182 -4389.96 84.2673 -45.4434 78.927 -3801.18 ENERGY: 1429 3067.0132 3984.7326 5655.9468 11.8565 -107212.8230 4173.7117 0.0000 0.0000 0.0000 -90319.5622 0.0000 -90319.5622 -90319.5622 0.0000 -4196.0491 -4181.4717 373612.4489 -4196.0491 -4181.4717 LINE MINIMIZER BRACKET: DX 1.03859e-06 1.94898e-06 DU -0.000668427 0.00125162 DUDX 123.22 139.248 169.346 PRESSURE: 1430 -4372.11 -40.8971 -43.5958 -40.8971 -4406.13 82.7059 -43.5958 82.7059 -3809.95 GPRESSURE: 1430 -4353.29 -49.2936 -40.0391 -37.7207 -4389.97 84.2596 -45.4445 78.9183 -3801.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 3067.0229 3984.7340 5655.9460 11.8563 -107212.8402 4173.7182 0.0000 0.0000 0.0000 -90319.5629 0.0000 -90319.5629 -90319.5629 0.0000 -4196.0618 -4181.4714 373612.4489 -4196.0618 -4181.4714 LINE MINIMIZER REDUCING GRADIENT FROM 16960.3 TO 16.9603 PRESSURE: 1431 -4379.02 -40.634 -41.1612 -40.634 -4415.5 82.8476 -41.1612 82.8476 -3836.18 GPRESSURE: 1431 -4353.57 -46.4194 -36.8834 -37.6677 -4388.72 83.8474 -40.7546 79.0067 -3815.13 ENERGY: 1431 3067.7101 3986.8478 5655.5350 11.7818 -107226.8981 4178.1079 0.0000 0.0000 0.0000 -90326.9155 0.0000 -90326.9155 -90326.9155 0.0000 -4210.2333 -4185.8068 373612.4489 -4210.2333 -4185.8068 PRESSURE: 1432 -4389.91 -40.6305 -38.558 -40.6305 -4428.76 82.8805 -38.558 82.8805 -3866.12 GPRESSURE: 1432 -4354.13 -43.6709 -33.5564 -37.7716 -4387.78 83.3388 -35.9237 78.9994 -3829.28 ENERGY: 1432 3072.5100 3990.5737 5655.2564 11.8478 -107241.1629 4182.9761 0.0000 0.0000 0.0000 -90327.9989 0.0000 -90327.9989 -90327.9989 0.0000 -4228.2623 -4190.3932 373612.4489 -4228.2623 -4190.3932 PRESSURE: 1433 -4423.08 -40.8257 -32.8021 -40.8257 -4466.84 82.9923 -32.8021 82.9923 -3937.08 GPRESSURE: 1433 -4355.47 -37.9593 -26.3711 -37.8397 -4386.65 82.4103 -25.7991 79.0502 -3858.1 ENERGY: 1433 3094.5185 4002.8637 5655.0981 12.4116 -107270.1566 4194.2348 0.0000 0.0000 0.0000 -90311.0299 0.0000 -90311.0299 -90311.0299 0.0000 -4275.6649 -4200.0746 373612.4489 -4275.6649 -4200.0746 LINE MINIMIZER BRACKET: DX 0.000615194 0.00123039 DU -1.08337 16.969 DUDX -6798.89 3420.71 24093.5 PRESSURE: 1434 -4385.95 -40.6219 -39.4419 -40.6219 -4423.96 82.8824 -39.4419 82.8824 -3855.83 GPRESSURE: 1434 -4353.98 -44.5826 -34.6798 -37.7422 -4388.06 83.5182 -37.5419 79.0113 -3824.59 ENERGY: 1434 3070.4701 3989.1656 5655.3336 11.8103 -107236.4556 4181.3151 0.0000 0.0000 0.0000 -90328.3607 0.0000 -90328.3607 -90328.3607 0.0000 -4221.9108 -4188.8780 373612.4489 -4221.9108 -4188.8780 LINE MINIMIZER BRACKET: DX 0.000412134 0.000203059 DU -1.44521 0.361835 DUDX -6798.89 40.2852 3420.71 PRESSURE: 1435 -4385.18 -40.6203 -39.6252 -40.6203 -4422.99 82.8611 -39.6252 82.8611 -3853.8 GPRESSURE: 1435 -4353.94 -44.767 -34.9106 -37.733 -4388.08 83.5342 -37.8737 78.9941 -3823.65 ENERGY: 1435 3070.1110 3988.9013 5655.3511 11.8046 -107235.4892 4180.9846 0.0000 0.0000 0.0000 -90328.3367 0.0000 -90328.3367 -90328.3367 0.0000 -4220.6586 -4188.5587 373612.4489 -4220.6586 -4188.5587 LINE MINIMIZER BRACKET: DX 4.12134e-05 0.000203059 DU -0.0240426 0.361835 DUDX -644.935 40.2852 3420.71 PRESSURE: 1436 -4385.86 -40.6199 -39.4699 -40.6199 -4423.86 82.8789 -39.4699 82.8789 -3855.63 GPRESSURE: 1436 -4353.97 -44.5994 -34.7126 -37.7393 -4388.07 83.5188 -37.5848 79.0076 -3824.5 ENERGY: 1436 3070.4334 3989.1388 5655.3353 11.8097 -107236.3600 4181.2820 0.0000 0.0000 0.0000 -90328.3608 0.0000 -90328.3608 -90328.3608 0.0000 -4221.7860 -4188.8470 373612.4489 -4221.7860 -4188.8470 LINE MINIMIZER BRACKET: DX 3.70921e-05 4.12134e-06 DU -0.0240763 3.36868e-05 DUDX -644.935 -28.2375 40.2852 LINE MINIMIZER REDUCING GRADIENT FROM 16233.1 TO 16.2331 PRESSURE: 1437 -4372.58 -42.7548 -39.862 -42.7548 -4416.2 83.9348 -39.862 83.9348 -3844.6 GPRESSURE: 1437 -4348.28 -44.3668 -36.1571 -40.928 -4385.74 85.9992 -37.604 81.9966 -3818.04 ENERGY: 1437 3068.4934 3989.6868 5654.9915 11.8410 -107246.3105 4185.5799 0.0000 0.0000 0.0000 -90335.7180 0.0000 -90335.7180 -90335.7180 0.0000 -4211.1258 -4184.0224 373612.4489 -4211.1258 -4184.0224 PRESSURE: 1438 -4362.98 -44.8346 -40.1154 -44.8346 -4411.79 84.9017 -40.1154 84.9017 -3837.15 GPRESSURE: 1438 -4342.79 -43.9958 -37.4643 -43.9799 -4383.3 88.4782 -37.5041 84.9713 -3811.82 ENERGY: 1438 3070.3114 3991.6392 5654.7196 11.9646 -107256.3690 4190.3152 0.0000 0.0000 0.0000 -90337.4190 0.0000 -90337.4190 -90337.4190 0.0000 -4203.9721 -4179.3000 373612.4489 -4203.9721 -4179.3000 PRESSURE: 1439 -4354.47 -49.1686 -40.7935 -49.1686 -4413.73 86.5366 -40.7935 86.5366 -3833.31 GPRESSURE: 1439 -4331.96 -43.1611 -40.2474 -49.9589 -4379 93.3944 -37.5175 90.8479 -3800.44 ENERGY: 1439 3085.2356 3999.7583 5654.4114 12.4870 -107277.1705 4201.1669 0.0000 0.0000 0.0000 -90324.1114 0.0000 -90324.1114 -90324.1114 0.0000 -4200.5036 -4170.4645 373612.4489 -4200.5036 -4170.4645 LINE MINIMIZER BRACKET: DX 0.000624812 0.00124962 DU -1.70101 13.3077 DUDX -7315.75 1631.94 19672.6 PRESSURE: 1440 -4364.52 -44.4592 -40.1038 -44.4592 -4412.33 84.7464 -40.1038 84.7464 -3838.26 GPRESSURE: 1440 -4343.82 -44.0871 -37.2586 -43.4281 -4383.72 88.035 -37.5588 84.4326 -3812.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 3069.6846 3991.1664 5654.7648 11.9344 -107254.4648 4189.3938 0.0000 0.0000 0.0000 -90337.5208 0.0000 -90337.5208 -90337.5208 0.0000 -4205.0349 -4180.1676 373612.4489 -4205.0349 -4180.1676 LINE MINIMIZER BRACKET: DX 0.000507728 0.000117084 DU -1.80278 0.101776 DUDX -7315.75 -47.617 1631.94 PRESSURE: 1441 -4364.36 -44.4934 -40.104 -44.4934 -4412.26 84.7697 -40.104 84.7697 -3838.16 GPRESSURE: 1441 -4343.72 -44.0753 -37.2777 -43.4799 -4383.68 88.0864 -37.5523 84.4941 -3812.86 ENERGY: 1441 3069.7414 3991.2114 5654.7602 11.9373 -107254.6583 4189.4852 0.0000 0.0000 0.0000 -90337.5228 0.0000 -90337.5228 -90337.5228 0.0000 -4204.9265 -4180.0845 373612.4489 -4204.9265 -4180.0845 LINE MINIMIZER BRACKET: DX 1.17084e-05 0.000105376 DU -0.00201719 0.103793 DUDX -47.617 120.291 1631.94 PRESSURE: 1442 -4364.39 -44.4913 -40.1113 -44.4913 -4412.29 84.7677 -40.1113 84.7677 -3838.18 GPRESSURE: 1442 -4343.74 -44.0826 -37.2813 -43.4742 -4383.7 88.0789 -37.5608 84.4843 -3812.87 ENERGY: 1442 3069.7296 3991.2021 5654.7611 11.9367 -107254.6215 4189.4664 0.0000 0.0000 0.0000 -90337.5256 0.0000 -90337.5256 -90337.5256 0.0000 -4204.9518 -4180.1046 373612.4489 -4204.9518 -4180.1046 LINE MINIMIZER BRACKET: DX 9.30148e-06 2.40692e-06 DU -0.00479381 0.00277663 DUDX -47.617 85.7472 120.291 PRESSURE: 1443 -4364.4 -44.4909 -40.1091 -44.4909 -4412.29 84.7655 -40.1091 84.7655 -3838.19 GPRESSURE: 1443 -4343.75 -44.0858 -37.2773 -43.4722 -4383.7 88.0744 -37.5591 84.479 -3812.88 ENERGY: 1443 3069.7251 3991.1985 5654.7615 11.9365 -107254.6040 4189.4592 0.0000 0.0000 0.0000 -90337.5233 0.0000 -90337.5233 -90337.5233 0.0000 -4204.9581 -4180.1089 373612.4489 -4204.9581 -4180.1089 LINE MINIMIZER BRACKET: DX 9.30148e-07 2.40692e-06 DU -0.0023353 0.00277663 DUDX 72.4154 85.7472 120.291 PRESSURE: 1444 -4364.39 -44.4913 -40.1113 -44.4913 -4412.29 84.7677 -40.1113 84.7677 -3838.18 GPRESSURE: 1444 -4343.74 -44.0826 -37.2813 -43.4742 -4383.7 88.0789 -37.5608 84.4843 -3812.87 ENERGY: 1444 3069.7296 3991.2021 5654.7611 11.9367 -107254.6216 4189.4664 0.0000 0.0000 0.0000 -90337.5256 0.0000 -90337.5256 -90337.5256 0.0000 -4204.9518 -4180.1046 373612.4489 -4204.9518 -4180.1046 LINE MINIMIZER REDUCING GRADIENT FROM 17239.7 TO 17.2397 PRESSURE: 1445 -4342.7 -46.8031 -39.0686 -46.8031 -4382.71 82.8176 -39.0686 82.8176 -3808.12 GPRESSURE: 1445 -4338.73 -45.2093 -36.4121 -45.2636 -4371.13 87.6735 -36.7586 83.5932 -3797.83 ENERGY: 1445 3065.7363 3990.7267 5654.3147 12.0209 -107261.5550 4193.4160 0.0000 0.0000 0.0000 -90345.3403 0.0000 -90345.3403 -90345.3403 0.0000 -4177.8469 -4169.2293 373612.4489 -4177.8469 -4169.2293 PRESSURE: 1446 -4324.57 -49.2006 -37.9998 -49.2006 -4356.69 80.8513 -37.9998 80.8513 -3781.67 GPRESSURE: 1446 -4333.67 -46.3308 -35.513 -47.0237 -4358.53 87.3435 -35.9275 82.7738 -3782.9 ENERGY: 1446 3065.1641 3991.5115 5653.9391 12.2279 -107268.5321 4197.8328 0.0000 0.0000 0.0000 -90347.8567 0.0000 -90347.8567 -90347.8567 0.0000 -4154.3129 -4158.3659 373612.4489 -4154.3129 -4158.3659 PRESSURE: 1447 -4299.3 -54.2735 -35.6364 -54.2735 -4315.43 76.6082 -35.6364 76.6082 -3740.2 GPRESSURE: 1447 -4323.66 -48.5446 -33.4579 -50.4785 -4333.36 86.6009 -34.0234 81.0484 -3754.01 ENERGY: 1447 3074.3042 3996.8748 5653.4020 13.0066 -107283.0138 4208.1408 0.0000 0.0000 0.0000 -90337.2854 0.0000 -90337.2854 -90337.2854 0.0000 -4118.3103 -4137.0088 373612.4489 -4118.3103 -4137.0088 LINE MINIMIZER BRACKET: DX 0.000597083 0.00119417 DU -2.51645 10.5713 DUDX -8631.47 10.4853 17455.4 PRESSURE: 1448 -4326.2 -48.9359 -38.1271 -48.9359 -4359.08 81.0265 -38.1271 81.0265 -3784.15 GPRESSURE: 1448 -4334.15 -46.1972 -35.6241 -46.8281 -4359.73 87.3503 -36.0312 82.8313 -3784.37 ENERGY: 1448 3065.0673 3991.3763 5653.9734 12.2017 -107267.8010 4197.3696 0.0000 0.0000 0.0000 -90347.8126 0.0000 -90347.8126 -90347.8126 0.0000 -4156.4734 -4159.4200 373612.4489 -4156.4734 -4159.4200 LINE MINIMIZER BRACKET: DX 5.97083e-05 0.00119417 DU -0.0440977 10.5713 DUDX -855.83 10.4853 17455.4 PRESSURE: 1449 -4324.75 -49.1848 -38.0052 -49.1848 -4356.95 80.8687 -38.0052 80.8687 -3781.94 GPRESSURE: 1449 -4333.73 -46.3281 -35.5166 -47.0151 -4358.68 87.3442 -35.9308 82.7793 -3783.07 ENERGY: 1449 3065.1529 3991.4974 5653.9425 12.2253 -107268.4793 4197.7862 0.0000 0.0000 0.0000 -90347.8750 0.0000 -90347.8750 -90347.8750 0.0000 -4154.5484 -4158.4919 373612.4489 -4154.5484 -4158.4919 LINE MINIMIZER BRACKET: DX 5.37374e-05 5.97083e-06 DU -0.0623274 0.0182296 DUDX -855.83 -76.1988 10.4853 PRESSURE: 1450 -4324.73 -49.187 -38.0039 -49.187 -4356.93 80.8663 -38.0039 80.8663 -3781.92 GPRESSURE: 1450 -4333.73 -46.3289 -35.5154 -47.0166 -4358.66 87.3434 -35.9296 82.7779 -3783.05 TIMING: 1450 CPU: 240.146, 0.160919/step Wall: 240.146, 0.160919/step, 0.113984 hours remaining, 2588.835938 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 3065.1540 3991.4988 5653.9421 12.2255 -107268.4865 4197.7909 0.0000 0.0000 0.0000 -90347.8751 0.0000 -90347.8751 -90347.8751 0.0000 -4154.5268 -4158.4813 373612.4489 -4154.5268 -4158.4813 LINE MINIMIZER BRACKET: DX 5.97083e-07 5.37374e-06 DU -0.000118736 0.0183484 DUDX -76.1988 -67.5321 10.4853 PRESSURE: 1451 -4324.72 -49.1879 -38.0013 -49.1879 -4356.9 80.8648 -38.0013 80.8648 -3781.89 GPRESSURE: 1451 -4333.72 -46.3289 -35.5132 -47.0167 -4358.64 87.3435 -35.9271 82.7777 -3783.03 ENERGY: 1451 3065.1550 3991.5001 5653.9418 12.2258 -107268.4875 4197.7951 0.0000 0.0000 0.0000 -90347.8697 0.0000 -90347.8697 -90347.8697 0.0000 -4154.5017 -4158.4661 373612.4489 -4154.5017 -4158.4661 LINE MINIMIZER BRACKET: DX 5.97083e-07 5.37374e-07 DU -0.000118736 0.00533758 DUDX -76.1988 -67.5321 -59.7618 PRESSURE: 1452 -4324.73 -49.187 -38.0039 -49.187 -4356.93 80.8663 -38.0039 80.8663 -3781.92 GPRESSURE: 1452 -4333.73 -46.3289 -35.5154 -47.0166 -4358.66 87.3434 -35.9296 82.7779 -3783.05 ENERGY: 1452 3065.1540 3991.4988 5653.9421 12.2255 -107268.4865 4197.7909 0.0000 0.0000 0.0000 -90347.8751 0.0000 -90347.8751 -90347.8751 0.0000 -4154.5268 -4158.4813 373612.4489 -4154.5268 -4158.4813 LINE MINIMIZER REDUCING GRADIENT FROM 18223.7 TO 18.2237 PRESSURE: 1453 -4314.71 -45.9203 -35.9259 -45.9203 -4347.53 81.6799 -35.9259 81.6799 -3781.35 GPRESSURE: 1453 -4327.79 -41.3937 -32.8667 -42.483 -4355.86 86.2131 -34.2345 81.3825 -3783.06 ENERGY: 1453 3062.6794 3992.8783 5653.5884 12.3443 -107279.2540 4202.3114 0.0000 0.0000 0.0000 -90355.4521 0.0000 -90355.4521 -90355.4521 0.0000 -4147.8635 -4155.5671 373612.4489 -4147.8635 -4155.5671 PRESSURE: 1454 -4308.75 -42.6328 -33.8891 -42.6328 -4342.17 82.4471 -33.8891 82.4471 -3784.79 GPRESSURE: 1454 -4322.1 -36.3395 -30.2239 -37.829 -4353.36 85.0921 -32.554 80.007 -3783.43 ENERGY: 1454 3064.2928 3995.3751 5653.3105 12.5497 -107290.3386 4207.3072 0.0000 0.0000 0.0000 -90357.5033 0.0000 -90357.5033 -90357.5033 0.0000 -4145.2384 -4152.9618 373612.4489 -4145.2384 -4152.9618 PRESSURE: 1455 -4308.93 -36.1922 -29.7999 -36.1922 -4342.84 83.9351 -29.7999 83.9351 -3802.86 GPRESSURE: 1455 -4311.29 -26.0373 -24.8735 -28.3324 -4348.55 83.0209 -29.1466 77.3675 -3784.44 ENERGY: 1455 3079.8534 4003.7189 5652.9812 13.2239 -107312.9644 4218.7933 0.0000 0.0000 0.0000 -90344.3937 0.0000 -90344.3937 -90344.3937 0.0000 -4151.5426 -4148.0941 373612.4489 -4151.5426 -4148.0941 LINE MINIMIZER BRACKET: DX 0.000578371 0.00115674 DU -2.05127 13.1096 DUDX -8485.75 1298.82 21082.1 PRESSURE: 1456 -4309.33 -43.0829 -34.1713 -43.0829 -4342.65 82.3415 -34.1713 82.3415 -3784.13 GPRESSURE: 1456 -4322.86 -37.0325 -30.5893 -38.4694 -4353.67 85.2347 -32.7875 80.1835 -3783.39 ENERGY: 1456 3063.8389 3994.9757 5653.3433 12.5171 -107288.8475 4206.6095 0.0000 0.0000 0.0000 -90357.5630 0.0000 -90357.5630 -90357.5630 0.0000 -4145.3695 -4153.3057 373612.4489 -4145.3695 -4153.3057 LINE MINIMIZER BRACKET: DX 0.000500855 7.75159e-05 DU -2.11096 0.0596832 DUDX -8485.75 -15.8256 1298.82 LINE MINIMIZER REDUCING GRADIENT FROM 19653.7 TO 19.6537 PRESSURE: 1457 -4310.74 -45.3369 -32.3917 -45.3369 -4337.01 82.0491 -32.3917 82.0491 -3765.85 GPRESSURE: 1457 -4319.1 -37.8747 -29.9691 -40.1902 -4345.99 84.0792 -32.3305 78.7156 -3764.57 ENERGY: 1457 3065.3738 3994.8239 5652.9220 12.4456 -107302.8730 4211.7936 0.0000 0.0000 0.0000 -90365.5141 0.0000 -90365.5141 -90365.5141 0.0000 -4137.8672 -4143.2232 373612.4489 -4137.8672 -4143.2232 PRESSURE: 1458 -4316.34 -47.6598 -30.6146 -47.6598 -4335.17 81.6684 -30.6146 81.6684 -3751.59 GPRESSURE: 1458 -4315.46 -38.6968 -29.3444 -41.8875 -4338.12 82.9423 -31.869 77.2496 -3745.97 ENERGY: 1458 3070.9720 3995.9214 5652.5777 12.4585 -107316.9277 4217.4711 0.0000 0.0000 0.0000 -90367.5270 0.0000 -90367.5270 -90367.5270 0.0000 -4134.3645 -4133.1824 373612.4489 -4134.3645 -4133.1824 PRESSURE: 1459 -4340.46 -52.4963 -27.0867 -52.4963 -4344.42 80.535 -27.0867 80.535 -3735.47 GPRESSURE: 1459 -4308.87 -40.2547 -28.1135 -45.1718 -4323.28 80.6183 -30.9866 74.1983 -3709.81 ENERGY: 1459 3094.4191 4001.8501 5652.1173 12.7313 -107345.9036 4230.3750 0.0000 0.0000 0.0000 -90354.4109 0.0000 -90354.4109 -90354.4109 0.0000 -4140.1151 -4113.9860 373612.4489 -4140.1151 -4113.9860 LINE MINIMIZER BRACKET: DX 0.000551542 0.00110308 DU -2.01292 13.1161 DUDX -9210.39 1266.39 22404.1 PRESSURE: 1460 -4315.36 -47.3733 -30.863 -47.3733 -4335.17 81.7258 -30.863 81.7258 -3753.19 GPRESSURE: 1460 -4315.9 -38.608 -29.4444 -41.6838 -4339.12 83.087 -31.9478 77.442 -3748.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 3070.0226 3995.7101 5652.6178 12.4521 -107315.0982 4216.7116 0.0000 0.0000 0.0000 -90367.5840 0.0000 -90367.5840 -90367.5840 0.0000 -4134.5734 -4134.4539 373612.4489 -4134.5734 -4134.4539 LINE MINIMIZER BRACKET: DX 0.000480502 7.10402e-05 DU -2.06987 0.0569463 DUDX -9210.39 -85.6834 1266.39 PRESSURE: 1461 -4315.45 -47.3984 -30.8356 -47.3984 -4335.15 81.7163 -30.8356 81.7163 -3753.03 GPRESSURE: 1461 -4315.85 -38.6142 -29.4318 -41.7002 -4339.01 83.0683 -31.9367 77.419 -3748.11 ENERGY: 1461 3070.1145 3995.7303 5652.6137 12.4527 -107315.2766 4216.7872 0.0000 0.0000 0.0000 -90367.5782 0.0000 -90367.5782 -90367.5782 0.0000 -4134.5449 -4134.3221 373612.4489 -4134.5449 -4134.3221 LINE MINIMIZER BRACKET: DX 0.000480502 7.10402e-06 DU -2.06987 0.00575003 DUDX -9210.39 -85.6834 49.4441 PRESSURE: 1462 -4315.37 -47.3763 -30.8612 -47.3763 -4335.17 81.7253 -30.8612 81.7253 -3753.17 GPRESSURE: 1462 -4315.89 -38.6091 -29.4441 -41.6861 -4339.11 83.0856 -31.9478 77.4401 -3748.32 ENERGY: 1462 3070.0318 3995.7121 5652.6174 12.4522 -107315.1160 4216.7191 0.0000 0.0000 0.0000 -90367.5834 0.0000 -90367.5834 -90367.5834 0.0000 -4134.5705 -4134.4407 373612.4489 -4134.5705 -4134.4407 LINE MINIMIZER BRACKET: DX 0.000480502 7.10402e-07 DU -2.06987 0.000521525 DUDX -9210.39 -85.6834 -72.1675 PRESSURE: 1463 -4315.36 -47.3733 -30.863 -47.3733 -4335.17 81.7258 -30.863 81.7258 -3753.19 GPRESSURE: 1463 -4315.9 -38.608 -29.4444 -41.6838 -4339.12 83.087 -31.9478 77.442 -3748.34 ENERGY: 1463 3070.0226 3995.7101 5652.6178 12.4521 -107315.0982 4216.7116 0.0000 0.0000 0.0000 -90367.5840 0.0000 -90367.5840 -90367.5840 0.0000 -4134.5734 -4134.4539 373612.4489 -4134.5734 -4134.4539 LINE MINIMIZER REDUCING GRADIENT FROM 18361 TO 18.361 PRESSURE: 1464 -4318.35 -47.3919 -30.4875 -47.3919 -4333.97 79.7079 -30.4875 79.7079 -3758.1 GPRESSURE: 1464 -4318.27 -40.8075 -31.5413 -41.7871 -4337.27 82.0567 -33.4625 76.5878 -3755.55 ENERGY: 1464 3069.6033 3993.5258 5652.1288 12.3769 -107325.7352 4222.7232 0.0000 0.0000 0.0000 -90375.3771 0.0000 -90375.3771 -90375.3771 0.0000 -4136.8074 -4137.0306 373612.4489 -4136.8074 -4137.0306 PRESSURE: 1465 -4325.24 -47.512 -30.0616 -47.512 -4336.87 77.6111 -30.0616 77.6111 -3766.98 GPRESSURE: 1465 -4320.83 -43.0004 -33.5846 -41.8586 -4335.85 80.9836 -34.9447 75.7055 -3763.09 ENERGY: 1465 3072.4605 3992.5877 5651.7258 12.4301 -107336.7030 4229.1617 0.0000 0.0000 0.0000 -90378.3373 0.0000 -90378.3373 -90378.3373 0.0000 -4143.0295 -4139.9272 373612.4489 -4143.0295 -4139.9272 PRESSURE: 1466 -4350.69 -47.9663 -29.3941 -47.9663 -4354.01 73.433 -29.3941 73.433 -3796.35 GPRESSURE: 1466 -4326.52 -47.2803 -37.8391 -41.8305 -4333.31 78.9529 -38.1634 74.0795 -3778.95 ENERGY: 1466 3088.0334 3994.4724 5651.1782 12.9219 -107359.2711 4243.3785 0.0000 0.0000 0.0000 -90369.2867 0.0000 -90369.2867 -90369.2867 0.0000 -4167.0204 -4146.2593 373612.4489 -4167.0204 -4146.2593 LINE MINIMIZER BRACKET: DX 0.000566917 0.00113383 DU -2.96019 9.05054 DUDX -9592.69 -789.677 17000.1 PRESSURE: 1467 -4327.08 -47.5359 -30.0083 -47.5359 -4337.9 77.2595 -30.0083 77.2595 -3769.29 GPRESSURE: 1467 -4321.36 -43.4265 -34.022 -41.8549 -4335.58 80.8397 -35.2738 75.5993 -3764.7 ENERGY: 1467 3073.4254 3992.5501 5651.6555 12.4561 -107338.9391 4230.5018 0.0000 0.0000 0.0000 -90378.3501 0.0000 -90378.3501 -90378.3501 0.0000 -4144.7545 -4140.5479 373612.4489 -4144.7545 -4140.5479 LINE MINIMIZER BRACKET: DX 0.000113383 0.00102045 DU -0.0128951 9.06343 DUDX -789.677 976.895 17000.1 PRESSURE: 1468 -4326.21 -47.521 -30.0314 -47.521 -4337.4 77.4181 -30.0314 77.4181 -3768.22 GPRESSURE: 1468 -4321.1 -43.2325 -33.8252 -41.852 -4335.68 80.9063 -35.1238 75.6494 -3763.96 ENERGY: 1468 3072.9770 3992.5607 5651.6866 12.4438 -107337.9166 4229.8995 0.0000 0.0000 0.0000 -90378.3490 0.0000 -90378.3490 -90378.3490 0.0000 -4143.9422 -4140.2482 373612.4489 -4143.9422 -4140.2482 LINE MINIMIZER BRACKET: DX 5.07799e-05 0.00102045 DU -0.00119362 9.06343 DUDX 185.35 976.895 17000.1 PRESSURE: 1469 -4327.08 -47.5359 -30.0083 -47.5359 -4337.9 77.2595 -30.0083 77.2595 -3769.29 GPRESSURE: 1469 -4321.36 -43.4265 -34.022 -41.8549 -4335.58 80.8397 -35.2738 75.5993 -3764.7 ENERGY: 1469 3073.4254 3992.5501 5651.6555 12.4561 -107338.9391 4230.5018 0.0000 0.0000 0.0000 -90378.3502 0.0000 -90378.3502 -90378.3502 0.0000 -4144.7545 -4140.5479 373612.4489 -4144.7545 -4140.5479 LINE MINIMIZER REDUCING GRADIENT FROM 17511.2 TO 17.5112 PRESSURE: 1470 -4322.77 -42.3128 -31.4705 -42.3128 -4339.65 74.7613 -31.4705 74.7613 -3774.4 GPRESSURE: 1470 -4314.82 -40.2896 -34.0797 -36.9385 -4333.58 78.0636 -33.9651 74.4645 -3773.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 3069.3088 3991.1570 5651.2284 12.4286 -107346.3582 4236.6521 0.0000 0.0000 0.0000 -90385.5834 0.0000 -90385.5834 -90385.5834 0.0000 -4145.6081 -4140.6523 373612.4489 -4145.6081 -4140.6523 PRESSURE: 1471 -4322.23 -37.2619 -32.9394 -37.2619 -4345.12 72.0821 -32.9394 72.0821 -3783.24 GPRESSURE: 1471 -4308.36 -37.1735 -34.0726 -32.0197 -4331.71 75.1729 -32.5986 73.2057 -3782.61 ENERGY: 1471 3068.6906 3991.1747 5650.8762 12.4974 -107353.8532 4243.1947 0.0000 0.0000 0.0000 -90387.4197 0.0000 -90387.4197 -90387.4197 0.0000 -4150.1956 -4140.8948 373612.4489 -4150.1956 -4140.8948 PRESSURE: 1472 -4333.28 -27.7402 -36.1696 -27.7402 -4367.07 66.0296 -36.1696 66.0296 -3812.28 GPRESSURE: 1472 -4296.46 -31.0743 -34.1697 -22.2501 -4328.15 68.8772 -29.9866 70.1601 -3801.61 ENERGY: 1472 3077.9919 3995.4403 5650.3993 12.9340 -107369.4083 4257.5183 0.0000 0.0000 0.0000 -90375.1245 0.0000 -90375.1245 -90375.1245 0.0000 -4170.8762 -4142.0709 373612.4489 -4170.8762 -4142.0709 LINE MINIMIZER BRACKET: DX 0.000558132 0.00111626 DU -1.83625 12.2952 DUDX -8070.1 1407.37 20548.1 PRESSURE: 1473 -4322.05 -38.0349 -32.7294 -38.0349 -4344.05 72.5224 -32.7294 72.5224 -3781.65 GPRESSURE: 1473 -4309.31 -37.6662 -34.0859 -32.7832 -4331.97 75.6416 -32.8166 73.4286 -3781.22 ENERGY: 1473 3068.5602 3991.0822 5650.9242 12.4809 -107352.7051 4242.1890 0.0000 0.0000 0.0000 -90387.4686 0.0000 -90387.4686 -90387.4686 0.0000 -4149.2498 -4140.8313 373612.4489 -4149.2498 -4140.8313 LINE MINIMIZER BRACKET: DX 0.000474522 8.36105e-05 DU -1.88524 0.04899 DUDX -8070.1 -15.4325 1407.37 LINE MINIMIZER REDUCING GRADIENT FROM 15531.3 TO 15.5313 PRESSURE: 1474 -4332.39 -38.6284 -32.9609 -38.6284 -4348.25 70.5493 -32.9609 70.5493 -3769.13 GPRESSURE: 1474 -4314.8 -42.4315 -33.1106 -37.8686 -4332.76 73.0557 -30.4867 71.6217 -3771.25 ENERGY: 1474 3067.6181 3990.6335 5650.5588 12.2966 -107362.7823 4247.7095 0.0000 0.0000 0.0000 -90393.9658 0.0000 -90393.9658 -90393.9658 0.0000 -4149.9245 -4139.6033 373612.4489 -4149.9245 -4139.6033 PRESSURE: 1475 -4346.11 -39.3758 -33.2518 -39.3758 -4355.74 68.5403 -33.2518 68.5403 -3759.98 GPRESSURE: 1475 -4320.61 -47.2134 -32.1969 -42.9672 -4333.82 70.4394 -28.2244 69.7916 -3761.74 ENERGY: 1475 3070.8158 3991.3887 5650.2667 12.2251 -107373.0028 4253.5305 0.0000 0.0000 0.0000 -90394.7761 0.0000 -90394.7761 -90394.7761 0.0000 -4153.9463 -4138.7230 373612.4489 -4153.9463 -4138.7230 PRESSURE: 1476 -4383.79 -41.2918 -33.4057 -41.2918 -4380.84 64.7793 -33.4057 64.7793 -3751.61 GPRESSURE: 1476 -4333.17 -56.7824 -29.9804 -53.1262 -4337.05 65.4937 -23.2977 66.3746 -3743.91 ENERGY: 1476 3089.6655 3996.4839 5649.9046 12.4150 -107393.9542 4266.1212 0.0000 0.0000 0.0000 -90379.3640 0.0000 -90379.3640 -90379.3640 0.0000 -4172.0798 -4138.0422 373612.4489 -4172.0798 -4138.0422 LINE MINIMIZER BRACKET: DX 0.000602875 0.00120575 DU -0.810299 15.4121 DUDX -6123.45 3298.12 22229.5 PRESSURE: 1477 -4340.83 -39.0687 -33.1892 -39.0687 -4352.68 69.2709 -33.1892 69.2709 -3762.86 GPRESSURE: 1477 -4318.49 -45.4916 -32.5594 -41.133 -4333.39 71.3858 -29.0638 70.4581 -3765.08 ENERGY: 1477 3069.2054 3990.9830 5650.3620 12.2377 -107369.3463 4251.4276 0.0000 0.0000 0.0000 -90395.1307 0.0000 -90395.1307 -90395.1307 0.0000 -4152.1250 -4138.9852 373612.4489 -4152.1250 -4138.9852 LINE MINIMIZER BRACKET: DX 0.000388713 0.000214162 DU -1.16486 0.35456 DUDX -6123.45 -51.0947 3298.12 PRESSURE: 1478 -4341.35 -39.0982 -33.18 -39.0982 -4352.96 69.2017 -33.18 69.2017 -3762.55 GPRESSURE: 1478 -4318.71 -45.6637 -32.5079 -41.3155 -4333.43 71.2959 -28.9634 70.3947 -3764.74 ENERGY: 1478 3069.3429 3991.0167 5650.3521 12.2358 -107369.7114 4251.6361 0.0000 0.0000 0.0000 -90395.1278 0.0000 -90395.1278 -90395.1278 0.0000 -4152.2884 -4138.9575 373612.4489 -4152.2884 -4138.9575 LINE MINIMIZER BRACKET: DX 0.000388713 2.14162e-05 DU -1.16486 0.00289906 DUDX -6123.45 -51.0947 283.659 PRESSURE: 1479 -4340.9 -39.07 -33.1852 -39.07 -4352.71 69.2614 -33.1852 69.2614 -3762.82 GPRESSURE: 1479 -4318.51 -45.5124 -32.5504 -41.155 -4333.38 71.3737 -29.0474 70.4496 -3765.03 ENERGY: 1479 3069.2239 3990.9875 5650.3607 12.2374 -107369.3913 4251.4561 0.0000 0.0000 0.0000 -90395.1256 0.0000 -90395.1256 -90395.1256 0.0000 -4152.1419 -4138.9762 373612.4489 -4152.1419 -4138.9762 LINE MINIMIZER BRACKET: DX 0.000388713 2.93424e-06 DU -1.16486 0.00504265 DUDX -6123.45 -51.0947 -5.21269 PRESSURE: 1480 -4340.83 -39.0687 -33.1892 -39.0687 -4352.68 69.2709 -33.1892 69.2709 -3762.86 GPRESSURE: 1480 -4318.49 -45.4916 -32.5594 -41.133 -4333.39 71.3858 -29.0638 70.4581 -3765.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 3069.2054 3990.9830 5650.3620 12.2377 -107369.3463 4251.4276 0.0000 0.0000 0.0000 -90395.1307 0.0000 -90395.1307 -90395.1307 0.0000 -4152.1250 -4138.9852 373612.4489 -4152.1250 -4138.9852 LINE MINIMIZER REDUCING GRADIENT FROM 19109 TO 19.109 PRESSURE: 1481 -4346.14 -37.2223 -35.4863 -37.2223 -4358.53 68.0098 -35.4863 68.0098 -3776.85 GPRESSURE: 1481 -4317.01 -45.7608 -35.5933 -40.9446 -4331.71 71.6257 -31.5297 70.2473 -3770.14 ENERGY: 1481 3070.9833 3990.8103 5650.0314 12.2111 -107385.1592 4257.5796 0.0000 0.0000 0.0000 -90403.5435 0.0000 -90403.5435 -90403.5435 0.0000 -4160.5098 -4139.6216 373612.4489 -4160.5098 -4139.6216 PRESSURE: 1482 -4355.09 -35.433 -37.6916 -35.433 -4368.37 66.8702 -37.6916 66.8702 -3794.34 GPRESSURE: 1482 -4315.57 -45.9538 -38.5609 -40.6754 -4330.38 71.997 -33.9422 70.16 -3775.25 ENERGY: 1482 3075.3447 3991.3983 5649.7978 12.3547 -107401.1010 4264.0835 0.0000 0.0000 0.0000 -90408.1221 0.0000 -90408.1221 -90408.1221 0.0000 -4172.5989 -4140.4003 373612.4489 -4172.5989 -4140.4003 PRESSURE: 1483 -4384.55 -31.9873 -42.0816 -31.9873 -4399.22 64.5098 -42.0816 64.5098 -3839.93 GPRESSURE: 1483 -4313.38 -46.0698 -44.6336 -39.8693 -4327.97 72.6143 -38.9245 69.8846 -3785.8 ENERGY: 1483 3091.9041 3994.8527 5649.6283 13.1580 -107433.4277 4278.2138 0.0000 0.0000 0.0000 -90405.6708 0.0000 -90405.6708 -90405.6708 0.0000 -4207.9006 -4142.3880 373612.4489 -4207.9006 -4142.3880 LINE MINIMIZER BRACKET: DX 0.000537562 0.00107512 DU -4.57859 2.45125 DUDX -12090.7 -5012.08 9406.14 PRESSURE: 1484 -4363.55 -34.1795 -39.2229 -34.1795 -4377.25 66.062 -39.2229 66.062 -3808.39 GPRESSURE: 1484 -4314.78 -45.9848 -40.6478 -40.3919 -4329.47 72.2185 -35.6433 70.0733 -3778.81 ENERGY: 1484 3079.8501 3992.2430 5649.6944 12.5529 -107412.1448 4268.7663 0.0000 0.0000 0.0000 -90409.0381 0.0000 -90409.0381 -90409.0381 0.0000 -4183.0618 -4141.0216 373612.4489 -4183.0618 -4141.0216 LINE MINIMIZER BRACKET: DX 0.000369485 0.000705639 DU -0.916056 3.36731 DUDX -5012.08 -102.036 9406.14 PRESSURE: 1485 -4365.36 -33.9467 -39.4892 -33.9467 -4379.12 65.9092 -39.4892 65.9092 -3811.25 GPRESSURE: 1485 -4314.64 -45.9892 -41.0238 -40.3373 -4329.27 72.2614 -35.9483 70.0568 -3779.49 ENERGY: 1485 3080.8510 3992.4452 5649.6800 12.6000 -107414.2481 4269.6809 0.0000 0.0000 0.0000 -90408.9911 0.0000 -90408.9911 -90408.9911 0.0000 -4185.2450 -4141.1340 373612.4489 -4185.2450 -4141.1340 LINE MINIMIZER BRACKET: DX 0.000369485 7.05639e-05 DU -0.916056 0.047017 DUDX -5012.08 -102.036 840.571 PRESSURE: 1486 -4363.73 -34.1592 -39.2564 -34.1592 -4377.44 66.0492 -39.2564 66.0492 -3808.66 GPRESSURE: 1486 -4314.77 -45.9872 -40.6923 -40.3887 -4329.46 72.2257 -35.6804 70.0741 -3778.87 ENERGY: 1486 3079.9481 3992.2627 5649.6928 12.5574 -107412.3564 4268.8575 0.0000 0.0000 0.0000 -90409.0378 0.0000 -90409.0378 -90409.0378 0.0000 -4183.2787 -4141.0343 373612.4489 -4183.2787 -4141.0343 LINE MINIMIZER BRACKET: DX 0.000369485 7.05639e-06 DU -0.916056 0.000305929 DUDX -5012.08 -102.036 -7.78287 PRESSURE: 1487 -4363.55 -34.1795 -39.2229 -34.1795 -4377.25 66.062 -39.2229 66.062 -3808.39 GPRESSURE: 1487 -4314.78 -45.9848 -40.6478 -40.3919 -4329.47 72.2185 -35.6433 70.0733 -3778.81 ENERGY: 1487 3079.8501 3992.2430 5649.6944 12.5529 -107412.1448 4268.7663 0.0000 0.0000 0.0000 -90409.0381 0.0000 -90409.0381 -90409.0381 0.0000 -4183.0618 -4141.0216 373612.4489 -4183.0618 -4141.0216 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 25893 TO 25.893 PRESSURE: 1488 -4164.99 -68.7107 -15.6632 -68.7107 -4194.52 54.908 -15.6632 54.908 -3625.73 GPRESSURE: 1488 -4291.78 -48.9009 -18.321 -43.6634 -4289.7 42.2597 -18.1382 44.3975 -3729.26 ENERGY: 1488 3217.6066 4021.3698 5649.6928 15.9222 -107385.2558 4261.0959 0.0000 0.0000 0.0000 -90219.5685 0.0000 -90219.5685 -90219.5685 0.0000 -3995.0805 -4103.5803 373612.4489 -3995.0805 -4103.5803 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 189.47 DUDX -25893 -25893 118071 PRESSURE: 1489 -4321.44 -40.6151 -35.6122 -40.6151 -4338.28 64.2534 -35.6122 64.2534 -3770.08 GPRESSURE: 1489 -4307.32 -46.4789 -36.93 -40.9293 -4319.49 67.0191 -32.7752 65.6083 -3767.71 ENERGY: 1489 3071.4767 3989.3172 5649.1304 12.1300 -107407.3069 4266.7143 0.0000 0.0000 0.0000 -90418.5384 0.0000 -90418.5384 -90418.5384 0.0000 -4143.2629 -4131.5091 373612.4489 -4143.2629 -4131.5091 LINE MINIMIZER BRACKET: DX 0.000734978 0.00336102 DU -9.50024 198.97 DUDX -25893 82.6613 118071 PRESSURE: 1490 -4325.51 -39.9709 -35.9814 -39.9709 -4342.05 64.4354 -35.9814 64.4354 -3773.79 GPRESSURE: 1490 -4307.99 -46.4242 -37.3042 -40.8692 -4320.44 67.5395 -33.0634 66.0547 -3768.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 3071.6592 3989.4508 5649.1748 12.1518 -107407.7851 4266.9062 0.0000 0.0000 0.0000 -90418.4422 0.0000 -90418.4422 -90418.4422 0.0000 -4147.1175 -4132.3997 373612.4489 -4147.1175 -4132.3997 LINE MINIMIZER BRACKET: DX 7.34978e-05 0.00336102 DU -0.0961463 198.97 DUDX -2512.94 82.6613 118071 PRESSURE: 1491 -4321.84 -40.5505 -35.6504 -40.5505 -4338.65 64.2722 -35.6504 64.2722 -3770.45 GPRESSURE: 1491 -4307.39 -46.4732 -36.9686 -40.9231 -4319.59 67.0718 -32.8052 65.6534 -3767.82 ENERGY: 1491 3071.4884 3989.3289 5649.1348 12.1319 -107407.3553 4266.7334 0.0000 0.0000 0.0000 -90418.5379 0.0000 -90418.5379 -90418.5379 0.0000 -4143.6477 -4131.5982 373612.4489 -4143.6477 -4131.5982 LINE MINIMIZER BRACKET: DX 7.34978e-06 0.00336102 DU -0.000449619 198.97 DUDX -176.877 82.6613 118071 PRESSURE: 1492 -4321.55 -40.5964 -35.6233 -40.5964 -4338.38 64.2586 -35.6233 64.2586 -3770.18 GPRESSURE: 1492 -4307.34 -46.4771 -36.9413 -40.9274 -4319.52 67.0341 -32.7839 65.621 -3767.74 ENERGY: 1492 3071.4799 3989.3205 5649.1317 12.1305 -107407.3206 4266.7198 0.0000 0.0000 0.0000 -90418.5382 0.0000 -90418.5382 -90418.5382 0.0000 -4143.3731 -4131.5344 373612.4489 -4143.3731 -4131.5344 LINE MINIMIZER BRACKET: DX 2.11193e-06 0.00336102 DU -0.000194325 198.97 DUDX 8.08463 82.6613 118071 PRESSURE: 1493 -4321.44 -40.6151 -35.6122 -40.6151 -4338.28 64.2534 -35.6122 64.2534 -3770.08 GPRESSURE: 1493 -4307.32 -46.479 -36.93 -40.9293 -4319.49 67.0192 -32.7752 65.6083 -3767.71 ENERGY: 1493 3071.4767 3989.3172 5649.1304 12.1300 -107407.3069 4266.7143 0.0000 0.0000 0.0000 -90418.5384 0.0000 -90418.5384 -90418.5384 0.0000 -4143.2629 -4131.5091 373612.4489 -4143.2629 -4131.5091 LINE MINIMIZER REDUCING GRADIENT FROM 14555.4 TO 14.5554 PRESSURE: 1494 -4297.8 -39.9264 -35.1797 -39.9264 -4322.59 67.9222 -35.1797 67.9222 -3756.21 GPRESSURE: 1494 -4300.36 -42.3364 -38.3141 -36.3282 -4322.22 68.5239 -35.6332 66.3376 -3765.18 ENERGY: 1494 3068.0712 3989.8911 5648.8711 12.0826 -107409.1368 4265.4068 0.0000 0.0000 0.0000 -90424.8140 0.0000 -90424.8140 -90424.8140 0.0000 -4125.5350 -4129.2573 373612.4489 -4125.5350 -4129.2573 PRESSURE: 1495 -4275.17 -39.2007 -34.6232 -39.2007 -4307.94 71.6289 -34.6232 71.6289 -3743.22 GPRESSURE: 1495 -4293.91 -38.1572 -39.5845 -31.6783 -4325.48 70.0515 -38.3827 67.0938 -3763.01 ENERGY: 1495 3068.3429 3991.8477 5648.7395 12.2917 -107410.9951 4264.2531 0.0000 0.0000 0.0000 -90425.5202 0.0000 -90425.5202 -90425.5202 0.0000 -4108.7773 -4127.4644 373612.4489 -4108.7773 -4127.4644 PRESSURE: 1496 -4233.05 -37.6853 -33.2043 -37.6853 -4281.4 79.0418 -33.2043 79.0418 -3719.94 GPRESSURE: 1496 -4282.62 -29.7287 -41.8624 -22.2902 -4333.21 73.0554 -43.6207 68.5747 -3759.79 ENERGY: 1496 3079.9074 3999.9131 5648.8556 13.4910 -107414.7549 4262.4051 0.0000 0.0000 0.0000 -90410.1827 0.0000 -90410.1827 -90410.1827 0.0000 -4078.1280 -4125.2073 373612.4489 -4078.1280 -4125.2073 LINE MINIMIZER BRACKET: DX 0.000624552 0.0012491 DU -0.706214 15.3375 DUDX -5606.46 3342.68 21238.8 PRESSURE: 1497 -4283.5 -39.4946 -34.834 -39.4946 -4313.28 70.2527 -34.834 70.2527 -3747.98 GPRESSURE: 1497 -4296.25 -39.7413 -39.1106 -33.4392 -4324.18 69.4914 -37.3569 66.8216 -3763.79 ENERGY: 1497 3067.8113 3990.9548 5648.7738 12.1834 -107410.2940 4264.6662 0.0000 0.0000 0.0000 -90425.9046 0.0000 -90425.9046 -90425.9046 0.0000 -4114.9211 -4128.0767 373612.4489 -4114.9211 -4128.0767 LINE MINIMIZER BRACKET: DX 0.00039121 0.000233342 DU -1.09063 0.384415 DUDX -5606.46 -0.825923 3342.68 LINE MINIMIZER REDUCING GRADIENT FROM 15671.9 TO 15.6719 PRESSURE: 1498 -4280.95 -45.3239 -34.0654 -45.3239 -4303.6 71.9802 -34.0654 71.9802 -3746.29 GPRESSURE: 1498 -4296 -43.2731 -38.4567 -37.5998 -4317.89 71.238 -37.8002 67.4399 -3760.89 ENERGY: 1498 3067.7611 3993.0033 5648.6633 12.2438 -107417.1595 4263.7098 0.0000 0.0000 0.0000 -90431.7781 0.0000 -90431.7781 -90431.7781 0.0000 -4110.2799 -4124.9264 373612.4489 -4110.2799 -4124.9264 PRESSURE: 1499 -4279.03 -51.1939 -33.2543 -51.1939 -4294.54 73.6671 -33.2543 73.6671 -3745.13 GPRESSURE: 1499 -4295.85 -46.8458 -37.7556 -41.8015 -4311.72 72.975 -38.1924 68.0516 -3758.02 ENERGY: 1499 3069.5535 3995.8541 5648.6008 12.3566 -107424.0135 4262.9147 0.0000 0.0000 0.0000 -90434.7338 0.0000 -90434.7338 -90434.7338 0.0000 -4106.2326 -4121.8627 373612.4489 -4106.2326 -4121.8627 PRESSURE: 1500 -4277.23 -62.883 -31.5891 -62.883 -4278.25 76.8982 -31.5891 76.8982 -3744.56 GPRESSURE: 1500 -4296.05 -53.9482 -36.2927 -50.1513 -4299.7 76.4078 -38.9175 69.2228 -3752.52 TIMING: 1500 CPU: 248.206, 0.16119/step Wall: 248.206, 0.16119/step, 0.111938 hours remaining, 2589.136719 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 3078.6711 4003.9593 5648.6215 12.7393 -107437.7769 4261.8053 0.0000 0.0000 0.0000 -90431.9804 0.0000 -90431.9804 -90431.9804 0.0000 -4100.0155 -4116.0890 373612.4489 -4100.0155 -4116.0890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LINE MINIMIZER BRACKET: DX 0.00046651 0.000933021 DU -2.95562 2.75338 DUDX -9456.74 -3241.44 9190.39 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, 2589.137 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1501 -4278.3 -54.2601 -32.833 -54.2601 -4290.06 74.5426 -32.833 74.5426 -3744.76 GPRESSURE: 1501 -4295.84 -48.7109 -37.3916 -43.996 -4308.55 73.8912 -38.3982 68.3767 -3756.55 ENERGY: 1501 3071.2268 3997.6660 5648.5874 12.4365 -107427.6183 4262.5626 0.0000 0.0000 0.0000 -90435.1390 0.0000 -90435.1390 -90435.1390 0.0000 -4104.3733 -4120.3150 373612.4489 -4104.3733 -4120.3150 LINE MINIMIZER BRACKET: DX 0.000244194 0.000688827 DU -0.405215 3.15859 DUDX -3241.44 12.0318 9190.39 LINE MINIMIZER REDUCING GRADIENT FROM 18667.3 TO 18.6673 PRESSURE: 1502 -4275.88 -53.1251 -32.6641 -53.1251 -4297.53 72.1614 -32.6641 72.1614 -3745.34 GPRESSURE: 1502 -4293.29 -46.4085 -35.5716 -42.8263 -4312.51 72.3743 -36.7891 67.0197 -3753.08 ENERGY: 1502 3071.0437 3999.4119 5648.4758 12.3318 -107434.6623 4261.8903 0.0000 0.0000 0.0000 -90441.5088 0.0000 -90441.5088 -90441.5088 0.0000 -4106.2476 -4119.6289 373612.4489 -4106.2476 -4119.6289 PRESSURE: 1503 -4274.1 -52.0404 -32.5056 -52.0404 -4305.46 69.7603 -32.5056 69.7603 -3746.43 GPRESSURE: 1503 -4290.74 -44.1395 -33.7483 -41.6862 -4316.26 70.8491 -35.176 65.6605 -3749.49 ENERGY: 1503 3072.2595 4001.7399 5648.3933 12.2594 -107441.6354 4261.4168 0.0000 0.0000 0.0000 -90445.5665 0.0000 -90445.5665 -90445.5665 0.0000 -4108.6637 -4118.8332 373612.4489 -4108.6637 -4118.8332 PRESSURE: 1504 -4272.51 -49.9019 -32.2421 -49.9019 -4323.36 64.9385 -32.2421 64.9385 -3750.54 GPRESSURE: 1504 -4285.64 -39.5714 -30.1122 -39.3691 -4323.8 67.8037 -31.9619 62.9616 -3742.36 ENERGY: 1504 3078.8924 4008.1421 5648.3159 12.2112 -107455.7006 4261.0619 0.0000 0.0000 0.0000 -90447.0771 0.0000 -90447.0771 -90447.0771 0.0000 -4115.4693 -4117.2656 373612.4489 -4115.4693 -4117.2656 PRESSURE: 1505 -4276.92 -45.7074 -31.6022 -45.7074 -4366.77 54.9235 -31.6022 54.9235 -3765.94 GPRESSURE: 1505 -4275.16 -30.281 -22.5587 -34.552 -4338.49 61.4768 -25.2618 57.3704 -3727.72 ENERGY: 1505 3109.0032 4027.9345 5648.5143 12.5011 -107483.8673 4262.6941 0.0000 0.0000 0.0000 -90423.2201 0.0000 -90423.2201 -90423.2201 0.0000 -4136.5452 -4113.7908 373612.4489 -4136.5452 -4113.7908 LINE MINIMIZER BRACKET: DX 0.000799161 0.00159832 DU -1.51055 23.857 DUDX -7489.32 3692.91 26082.8 PRESSURE: 1506 -4272.73 -50.6145 -32.3202 -50.6145 -4317.15 66.5461 -32.3202 66.5461 -3748.9 GPRESSURE: 1506 -4287.31 -41.0953 -31.3134 -40.15 -4321.31 68.8202 -33.0225 63.8598 -3744.72 ENERGY: 1506 3076.0784 4005.7670 5648.3285 12.2128 -107451.0306 4261.0923 0.0000 0.0000 0.0000 -90447.5516 0.0000 -90447.5516 -90447.5516 0.0000 -4112.9262 -4117.7789 373612.4489 -4112.9262 -4117.7789 LINE MINIMIZER BRACKET: DX 0.00053486 0.000264301 DU -1.98505 0.4745 DUDX -7489.32 -5.97178 3692.91 LINE MINIMIZER REDUCING GRADIENT FROM 20633.4 TO 20.6334 PRESSURE: 1507 -4266.92 -50.2711 -34.1367 -50.2711 -4309.67 69.468 -34.1367 69.468 -3758.27 GPRESSURE: 1507 -4292.36 -42.3766 -32.918 -41.5074 -4321.47 71.8279 -33.7216 68.0631 -3760.17 ENERGY: 1507 3071.0236 4005.3318 5648.0246 12.2020 -107456.2868 4261.6858 0.0000 0.0000 0.0000 -90458.0189 0.0000 -90458.0189 -90458.0189 0.0000 -4111.6204 -4124.6649 373612.4489 -4111.6204 -4124.6649 PRESSURE: 1508 -4263.78 -49.7805 -35.8313 -49.7805 -4305.06 72.2163 -35.8313 72.2163 -3770.32 GPRESSURE: 1508 -4297.26 -43.4673 -34.3433 -42.6782 -4321.58 74.8017 -34.2232 72.2155 -3775.5 ENERGY: 1508 3072.0080 4006.8263 5647.8702 12.5133 -107461.5497 4263.1478 0.0000 0.0000 0.0000 -90459.1841 0.0000 -90459.1841 -90459.1841 0.0000 -4113.0548 -4131.4436 373612.4489 -4113.0548 -4131.4436 PRESSURE: 1509 -4266.29 -48.7104 -39.0472 -48.7104 -4304.28 77.1321 -39.0472 77.1321 -3802.39 GPRESSURE: 1509 -4307.43 -45.4635 -36.8554 -44.835 -4321.46 80.5581 -34.8486 80.2832 -3805.67 ENERGY: 1509 3092.0826 4015.6075 5648.0181 14.1146 -107472.2322 4268.6379 0.0000 0.0000 0.0000 -90433.7713 0.0000 -90433.7713 -90433.7713 0.0000 -4124.3194 -4144.8531 373612.4489 -4124.3194 -4144.8531 LINE MINIMIZER BRACKET: DX 0.000731991 0.00146398 DU -1.16514 25.4127 DUDX -7959.47 4702.07 30011.3 PRESSURE: 1510 -4264.61 -49.9669 -35.2024 -49.9669 -4306.44 71.2078 -35.2024 71.2078 -3765.42 GPRESSURE: 1510 -4295.41 -43.0684 -33.8221 -42.2476 -4321.53 73.6937 -34.0484 70.6679 -3769.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 3070.9340 4006.0423 5647.9103 12.3591 -107459.5441 4262.5007 0.0000 0.0000 0.0000 -90459.7978 0.0000 -90459.7978 -90459.7978 0.0000 -4112.1575 -4128.8828 373612.4489 -4112.1575 -4128.8828 LINE MINIMIZER BRACKET: DX 0.000458558 0.000273433 DU -1.77888 0.613746 DUDX -7959.47 -26.5888 4702.07 PRESSURE: 1511 -4264.51 -49.9388 -35.2636 -49.9388 -4306.29 71.3142 -35.2636 71.3142 -3765.9 GPRESSURE: 1511 -4295.6 -43.0987 -33.873 -42.2815 -4321.54 73.8092 -34.0644 70.8274 -3770.29 ENERGY: 1511 3071.0035 4006.1086 5647.9053 12.3725 -107459.7468 4262.5600 0.0000 0.0000 0.0000 -90459.7970 0.0000 -90459.7970 -90459.7970 0.0000 -4112.2323 -4129.1414 373612.4489 -4112.2323 -4129.1414 LINE MINIMIZER BRACKET: DX 0.000458558 2.73433e-05 DU -1.77888 0.000847624 DUDX -7959.47 -26.5888 446.317 PRESSURE: 1512 -4264.59 -49.964 -35.2158 -49.964 -4306.4 71.2378 -35.2158 71.2378 -3765.55 GPRESSURE: 1512 -4295.46 -43.0792 -33.8332 -42.2591 -4321.54 73.7259 -34.051 70.7104 -3769.85 ENERGY: 1512 3070.9493 4006.0573 5647.9091 12.3621 -107459.5948 4262.5143 0.0000 0.0000 0.0000 -90459.8026 0.0000 -90459.8026 -90459.8026 0.0000 -4112.1784 -4128.9465 373612.4489 -4112.1784 -4128.9465 LINE MINIMIZER BRACKET: DX 6.3123e-06 2.1031e-05 DU -0.00482496 0.00567258 DUDX -26.5888 82.5773 446.317 PRESSURE: 1513 -4264.59 -49.9644 -35.2143 -49.9644 -4306.41 71.2354 -35.2143 71.2354 -3765.54 GPRESSURE: 1513 -4295.45 -43.0782 -33.832 -42.258 -4321.54 73.7233 -34.0506 70.7069 -3769.84 ENERGY: 1513 3070.9477 4006.0558 5647.9092 12.3618 -107459.5902 4262.5129 0.0000 0.0000 0.0000 -90459.8027 0.0000 -90459.8027 -90459.8027 0.0000 -4112.1769 -4128.9407 373612.4489 -4112.1769 -4128.9407 LINE MINIMIZER BRACKET: DX 5.68107e-06 6.3123e-07 DU -0.00486845 4.34908e-05 DUDX -26.5888 71.6599 82.5773 PRESSURE: 1514 -4264.59 -49.9649 -35.2124 -49.9649 -4306.41 71.2302 -35.2124 71.2302 -3765.51 GPRESSURE: 1514 -4295.45 -43.0775 -33.8303 -42.2572 -4321.53 73.7179 -34.0496 70.7006 -3769.81 ENERGY: 1514 3070.9463 4006.0545 5647.9093 12.3615 -107459.5820 4262.5117 0.0000 0.0000 0.0000 -90459.7986 0.0000 -90459.7986 -90459.7986 0.0000 -4112.1712 -4128.9311 373612.4489 -4112.1712 -4128.9311 LINE MINIMIZER BRACKET: DX 5.68107e-07 6.3123e-07 DU -0.00408898 4.34908e-05 DUDX 61.8458 71.6599 82.5773 PRESSURE: 1515 -4264.59 -49.9644 -35.2143 -49.9644 -4306.41 71.2354 -35.2143 71.2354 -3765.54 GPRESSURE: 1515 -4295.45 -43.0782 -33.832 -42.258 -4321.54 73.7233 -34.0506 70.7069 -3769.84 ENERGY: 1515 3070.9477 4006.0558 5647.9092 12.3618 -107459.5902 4262.5129 0.0000 0.0000 0.0000 -90459.8027 0.0000 -90459.8027 -90459.8027 0.0000 -4112.1769 -4128.9407 373612.4489 -4112.1769 -4128.9407 LINE MINIMIZER REDUCING GRADIENT FROM 21140.3 TO 21.1403 PRESSURE: 1516 -4277.48 -53.0584 -37.6021 -53.0584 -4316.78 70.7876 -37.6021 70.7876 -3769.32 GPRESSURE: 1516 -4306.37 -48.3049 -36.6487 -47.7729 -4330.74 73.3306 -36.8354 71.1105 -3776.96 ENERGY: 1516 3068.0072 4002.4294 5647.6412 12.3938 -107464.0073 4264.1686 0.0000 0.0000 0.0000 -90469.3671 0.0000 -90469.3671 -90469.3671 0.0000 -4121.1943 -4138.0253 373612.4489 -4121.1943 -4138.0253 PRESSURE: 1517 -4293.22 -56.1418 -40.0238 -56.1418 -4330.17 70.3422 -40.0238 70.3422 -3775.95 GPRESSURE: 1517 -4317.41 -53.3786 -39.487 -53.1365 -4340.2 72.9565 -39.6416 71.5376 -3784.17 ENERGY: 1517 3072.0109 4000.8500 5647.4651 12.5211 -107468.5515 4266.6518 0.0000 0.0000 0.0000 -90469.0527 0.0000 -90469.0527 -90469.0527 0.0000 -4133.1109 -4147.2578 373612.4489 -4133.1109 -4147.2578 LINE MINIMIZER BRACKET: DX 0.000689229 0.000689229 DU -9.56441 0.314358 DUDX -21140.3 -6677.47 7767.24 PRESSURE: 1518 -4284.47 -54.4836 -38.7434 -54.4836 -4322.66 70.5589 -38.7434 70.5589 -3772.07 GPRESSURE: 1518 -4311.51 -50.6799 -37.9848 -50.2838 -4335.12 73.1308 -38.1583 71.287 -3780.32 ENERGY: 1518 3069.0165 4001.4353 5647.5474 12.4417 -107466.1087 4265.2284 0.0000 0.0000 0.0000 -90470.4394 0.0000 -90470.4394 -90470.4394 0.0000 -4126.4003 -4142.3173 373612.4489 -4126.4003 -4142.3173 LINE MINIMIZER BRACKET: DX 0.000322581 0.000366648 DU -1.07227 1.38663 DUDX -6677.47 85.1032 7767.24 PRESSURE: 1519 -4283.73 -54.3401 -38.6328 -54.3401 -4322.03 70.5815 -38.6328 70.5815 -3771.77 GPRESSURE: 1519 -4310.97 -50.4436 -37.8555 -50.0342 -4334.67 73.1509 -38.0297 71.2692 -3779.99 ENERGY: 1519 3068.8471 4001.5146 5647.5559 12.4360 -107465.8899 4265.1142 0.0000 0.0000 0.0000 -90470.4221 0.0000 -90470.4221 -90470.4221 0.0000 -4125.8435 -4141.8791 373612.4489 -4125.8435 -4141.8791 LINE MINIMIZER BRACKET: DX 3.22581e-05 0.000366648 DU -0.0172812 1.38663 DUDX -591.007 85.1032 7767.24 PRESSURE: 1520 -4284.4 -54.4674 -38.7342 -54.4674 -4322.6 70.5676 -38.7342 70.5676 -3772.04 GPRESSURE: 1520 -4311.45 -50.6544 -37.9736 -50.2572 -4335.09 73.1394 -38.1474 71.2918 -3780.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 3068.9989 4001.4430 5647.5482 12.4411 -107466.0887 4265.2169 0.0000 0.0000 0.0000 -90470.4405 0.0000 -90470.4405 -90470.4405 0.0000 -4126.3463 -4142.2755 373612.4489 -4126.3463 -4142.2755 LINE MINIMIZER BRACKET: DX 2.90323e-05 3.22581e-06 DU -0.0184501 0.00116893 DUDX -591.007 17.495 85.1032 LINE MINIMIZER REDUCING GRADIENT FROM 19144 TO 19.144 PRESSURE: 1521 -4293.73 -52.0569 -39.9651 -52.0569 -4330.99 69.4568 -39.9651 69.4568 -3782.81 GPRESSURE: 1521 -4309.92 -49.9083 -38.3624 -48.8254 -4334.57 71.0913 -39.2684 69.6617 -3784.35 ENERGY: 1521 3069.8191 3999.4077 5647.3445 12.2356 -107470.7162 4265.8252 0.0000 0.0000 0.0000 -90476.0841 0.0000 -90476.0841 -90476.0841 0.0000 -4135.8459 -4142.9460 373612.4489 -4135.8459 -4142.9460 PRESSURE: 1522 -4303.63 -49.6104 -41.1832 -49.6104 -4340.01 68.3284 -41.1832 68.3284 -3794.17 GPRESSURE: 1522 -4308.36 -49.1073 -38.7162 -47.3411 -4334.11 69.0388 -40.3568 68.029 -3788.44 ENERGY: 1522 3071.8065 3997.9067 5647.1669 12.0719 -107475.3755 4266.5941 0.0000 0.0000 0.0000 -90479.8294 0.0000 -90479.8294 -90479.8294 0.0000 -4145.9371 -4143.6382 373612.4489 -4145.9371 -4143.6382 PRESSURE: 1523 -4324.94 -44.6067 -43.6134 -44.6067 -4359.54 65.9935 -43.6134 65.9935 -3818.55 GPRESSURE: 1523 -4305.06 -47.3455 -39.3612 -44.1997 -4332.95 64.8944 -42.4691 64.7404 -3796.63 ENERGY: 1523 3079.2841 3996.5113 5646.8886 11.8688 -107484.5777 4268.6100 0.0000 0.0000 0.0000 -90481.4148 0.0000 -90481.4148 -90481.4148 0.0000 -4167.6775 -4144.8821 373612.4489 -4167.6775 -4144.8821 PRESSURE: 1524 -4374.47 -34.4304 -48.5679 -34.4304 -4406.08 61.0129 -48.5679 61.0129 -3874.17 GPRESSURE: 1524 -4298.5 -43.457 -40.5428 -37.5374 -4331.19 56.4709 -46.5581 58.0744 -3813.24 ENERGY: 1524 3108.2689 4000.1660 5646.6319 11.9513 -107503.3168 4274.5330 0.0000 0.0000 0.0000 -90461.7656 0.0000 -90461.7656 -90461.7656 0.0000 -4218.2387 -4147.6429 373612.4489 -4218.2387 -4147.6429 LINE MINIMIZER BRACKET: DX 0.000685655 0.00137131 DU -1.58539 19.6492 DUDX -7974.85 3190.72 25530 PRESSURE: 1525 -4318.5 -46.0493 -42.9234 -46.0493 -4353.61 66.6834 -42.9234 66.6834 -3811.21 GPRESSURE: 1525 -4305.99 -47.8555 -39.1966 -45.1104 -4333.26 66.1026 -41.8771 65.6984 -3794.21 ENERGY: 1525 3076.6354 3996.6952 5646.9588 11.9108 -107481.8739 4267.9602 0.0000 0.0000 0.0000 -90481.7135 0.0000 -90481.7135 -90481.7135 0.0000 -4161.1068 -4144.4872 373612.4489 -4161.1068 -4144.4872 LINE MINIMIZER BRACKET: DX 0.000486877 0.000198779 DU -1.88415 0.298758 DUDX -7974.85 -46.2586 3190.72 PRESSURE: 1526 -4319.14 -45.9135 -42.9997 -45.9135 -4354.2 66.6132 -42.9997 66.6132 -3811.93 GPRESSURE: 1526 -4305.9 -47.8135 -39.2202 -45.0282 -4333.23 65.9803 -41.9443 65.6009 -3794.44 ENERGY: 1526 3076.8826 3996.6687 5646.9514 11.9060 -107482.1432 4268.0228 0.0000 0.0000 0.0000 -90481.7118 0.0000 -90481.7118 -90481.7118 0.0000 -4161.7544 -4144.5256 373612.4489 -4161.7544 -4144.5256 LINE MINIMIZER BRACKET: DX 0.000486877 1.98779e-05 DU -1.88415 0.00172518 DUDX -7974.85 -46.2586 277.413 PRESSURE: 1527 -4318.61 -46.0266 -42.9378 -46.0266 -4353.72 66.6748 -42.9378 66.6748 -3811.34 GPRESSURE: 1527 -4305.98 -47.8493 -39.2019 -45.0972 -4333.26 66.085 -41.8899 65.6851 -3794.26 ENERGY: 1527 3076.6781 3996.6904 5646.9575 11.9099 -107481.9242 4267.9711 0.0000 0.0000 0.0000 -90481.7172 0.0000 -90481.7172 -90481.7172 0.0000 -4161.2229 -4144.4974 373612.4489 -4161.2229 -4144.4974 LINE MINIMIZER BRACKET: DX 3.45561e-06 1.64222e-05 DU -0.00366404 0.00538922 DUDX -46.2586 10.0221 277.413 LINE MINIMIZER REDUCING GRADIENT FROM 17897.4 TO 17.8974 PRESSURE: 1528 -4337.2 -45.2672 -42.752 -45.2672 -4364.51 67.5535 -42.752 67.5535 -3815.91 GPRESSURE: 1528 -4311.32 -50.3036 -37.9184 -44.2271 -4336.93 66.9637 -41.8564 65.2764 -3792.81 ENERGY: 1528 3079.2946 3992.9492 5646.6426 11.8033 -107489.9864 4269.4252 0.0000 0.0000 0.0000 -90489.8714 0.0000 -90489.8714 -90489.8714 0.0000 -4172.5371 -4147.0243 373612.4489 -4172.5371 -4147.0243 PRESSURE: 1529 -4357.58 -44.3456 -42.5207 -44.3456 -4377.66 68.3117 -42.5207 68.3117 -3822.36 GPRESSURE: 1529 -4316.48 -52.5151 -36.5547 -43.1216 -4340.92 67.7732 -41.7477 64.7935 -3791.32 ENERGY: 1529 3086.9489 3990.9505 5646.4382 11.9058 -107498.0045 4271.4106 0.0000 0.0000 0.0000 -90490.3504 0.0000 -90490.3504 -90490.3504 0.0000 -4185.8656 -4149.5721 373612.4489 -4185.8656 -4149.5721 PRESSURE: 1530 -4404.62 -41.951 -41.7629 -41.951 -4410.97 69.5192 -41.7629 69.5192 -3841.29 GPRESSURE: 1530 -4327.14 -56.1333 -33.4134 -40.1269 -4349.71 69.2361 -41.1834 63.6937 -3788.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 3117.3926 3992.1662 5646.3525 12.7322 -107514.2706 4276.9565 0.0000 0.0000 0.0000 -90468.6707 0.0000 -90468.6707 -90468.6707 0.0000 -4218.9570 -4155.1202 373612.4489 -4218.9570 -4155.1202 LINE MINIMIZER BRACKET: DX 0.000663826 0.00132765 DU -0.478986 21.6797 DUDX -6470.95 4945.07 27752.6 PRESSURE: 1531 -4348.42 -44.7574 -42.652 -44.7574 -4371.6 68.0098 -42.652 68.0098 -3819.26 GPRESSURE: 1531 -4314.21 -51.5693 -37.1853 -43.6262 -4339.11 67.4463 -41.8257 65.0285 -3791.92 ENERGY: 1531 3082.9893 3991.6085 5646.5139 11.8355 -107494.4710 4270.4793 0.0000 0.0000 0.0000 -90491.0444 0.0000 -90491.0444 -90491.0444 0.0000 -4179.7602 -4148.4162 373612.4489 -4179.7602 -4148.4162 LINE MINIMIZER BRACKET: DX 0.000374177 0.000289649 DU -1.173 0.694013 DUDX -6470.95 -34.989 4945.07 PRESSURE: 1532 -4349.33 -44.7203 -42.6391 -44.7203 -4372.2 68.0549 -42.6391 68.0549 -3819.57 GPRESSURE: 1532 -4314.45 -51.6683 -37.1215 -43.5809 -4339.3 67.4934 -41.8188 65.0194 -3791.88 ENERGY: 1532 3083.3421 3991.5278 5646.5054 11.8407 -107494.8359 4270.5679 0.0000 0.0000 0.0000 -90491.0519 0.0000 -90491.0519 -90491.0519 0.0000 -4180.3650 -4148.5433 373612.4489 -4180.3650 -4148.5433 LINE MINIMIZER BRACKET: DX 2.89649e-05 0.000260684 DU -0.00749905 0.701512 DUDX -34.989 463.126 4945.07 PRESSURE: 1533 -4349.04 -44.7351 -42.6433 -44.7351 -4372 68.0395 -42.6433 68.0395 -3819.47 GPRESSURE: 1533 -4314.37 -51.6393 -37.1421 -43.5982 -4339.24 67.4771 -41.8218 65.0221 -3791.89 ENERGY: 1533 3083.2279 3991.5534 5646.5081 11.8390 -107494.7184 4270.5394 0.0000 0.0000 0.0000 -90491.0507 0.0000 -90491.0507 -90491.0507 0.0000 -4180.1701 -4148.5021 373612.4489 -4180.1701 -4148.5021 LINE MINIMIZER BRACKET: DX 9.28939e-06 0.000260684 DU -0.0012724 0.701512 DUDX 303.383 463.126 4945.07 PRESSURE: 1534 -4349.33 -44.7203 -42.6391 -44.7203 -4372.2 68.0549 -42.6391 68.0549 -3819.57 GPRESSURE: 1534 -4314.45 -51.6683 -37.1215 -43.5809 -4339.3 67.4934 -41.8188 65.0193 -3791.88 ENERGY: 1534 3083.3421 3991.5278 5646.5054 11.8407 -107494.8359 4270.5679 0.0000 0.0000 0.0000 -90491.0519 0.0000 -90491.0519 -90491.0519 0.0000 -4180.3650 -4148.5433 373612.4489 -4180.3650 -4148.5433 LINE MINIMIZER REDUCING GRADIENT FROM 15796.1 TO 15.7961 PRESSURE: 1535 -4332.7 -43.4922 -42.3518 -43.4922 -4354.83 69.8636 -42.3518 69.8636 -3807.91 GPRESSURE: 1535 -4306.46 -52.1388 -37.9428 -43.58 -4332.82 69.0994 -43.7852 65.2738 -3787.51 ENERGY: 1535 3080.2968 3987.5880 5646.3508 11.9843 -107496.9458 4272.2166 0.0000 0.0000 0.0000 -90498.5093 0.0000 -90498.5093 -90498.5093 0.0000 -4165.1461 -4142.2647 373612.4489 -4165.1461 -4142.2647 PRESSURE: 1536 -4318 -42.3232 -42.0405 -42.3232 -4339.31 71.6186 -42.0405 71.6186 -3797.91 GPRESSURE: 1536 -4298.68 -52.5585 -38.697 -43.5577 -4326.46 70.6859 -45.6956 65.5262 -3783.09 ENERGY: 1536 3080.9730 3985.2334 5646.2862 12.2286 -107499.1066 4274.2839 0.0000 0.0000 0.0000 -90500.1015 0.0000 -90500.1015 -90500.1015 0.0000 -4151.7400 -4136.0781 373612.4489 -4151.7400 -4136.0781 PRESSURE: 1537 -4294.26 -40.019 -41.0066 -40.019 -4314.07 74.9156 -41.0066 74.9156 -3782.83 GPRESSURE: 1537 -4283.62 -53.1332 -39.7055 -43.2972 -4314.28 73.739 -49.0364 65.9792 -3774.06 ENERGY: 1537 3093.4615 3985.2751 5646.4238 13.0171 -107503.5923 4279.6655 0.0000 0.0000 0.0000 -90485.7492 0.0000 -90485.7492 -90485.7492 0.0000 -4130.3852 -4123.9852 373612.4489 -4130.3852 -4123.9852 LINE MINIMIZER BRACKET: DX 0.000657889 0.00131578 DU -1.59218 14.3523 DUDX -6867.44 2041.64 19812.5 PRESSURE: 1538 -4321.21 -42.5875 -42.0939 -42.5875 -4342.68 71.241 -42.0939 71.241 -3800.04 GPRESSURE: 1538 -4300.46 -52.4662 -38.5089 -43.5696 -4327.88 70.3447 -45.2427 65.4892 -3784.1 ENERGY: 1538 3080.4904 3985.6323 5646.2931 12.1638 -107498.6025 4273.7741 0.0000 0.0000 0.0000 -90500.2488 0.0000 -90500.2488 -90500.2488 0.0000 -4154.6417 -4137.4799 373612.4489 -4154.6417 -4137.4799 LINE MINIMIZER BRACKET: DX 0.000507369 0.00015052 DU -1.73942 0.147249 DUDX -6867.44 4.78354 2041.64 LINE MINIMIZER REDUCING GRADIENT FROM 15264.3 TO 15.2643 PRESSURE: 1539 -4315.5 -39.0069 -35.793 -39.0069 -4332.1 74.4121 -35.793 74.4121 -3788.89 GPRESSURE: 1539 -4302.57 -47.4434 -34.8214 -40.4985 -4325.2 72.4428 -39.9859 68.7111 -3779.96 ENERGY: 1539 3076.3513 3985.9877 5646.2248 12.2243 -107503.8356 4275.8350 0.0000 0.0000 0.0000 -90507.2125 0.0000 -90507.2125 -90507.2125 0.0000 -4145.4963 -4135.9116 373612.4489 -4145.4963 -4135.9116 PRESSURE: 1540 -4311.59 -35.3557 -29.4038 -35.3557 -4323.31 77.5986 -29.4038 77.5986 -3779.17 GPRESSURE: 1540 -4304.9 -42.2963 -31.0139 -37.3068 -4322.74 74.6002 -34.6113 72.0219 -3775.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 3076.0838 3987.6329 5646.2502 12.3899 -107509.0499 4278.2642 0.0000 0.0000 0.0000 -90508.4290 0.0000 -90508.4290 -90508.4290 0.0000 -4138.0228 -4134.4454 373612.4489 -4138.0228 -4134.4454 PRESSURE: 1541 -4309.22 -28.1107 -16.6443 -28.1107 -4311.05 83.9698 -16.6443 83.9698 -3764.51 GPRESSURE: 1541 -4310.2 -31.9084 -23.3251 -30.8351 -4318.46 79.0887 -23.7883 78.8824 -3767.34 ENERGY: 1541 3087.1835 3994.7901 5646.5772 13.0404 -107519.5747 4284.2210 0.0000 0.0000 0.0000 -90493.7623 0.0000 -90493.7623 -90493.7623 0.0000 -4128.2587 -4131.9987 373612.4489 -4128.2587 -4131.9987 LINE MINIMIZER BRACKET: DX 0.000638206 0.00127641 DU -1.21649 14.6666 DUDX -6351.01 2566.56 20416.1 PRESSURE: 1542 -4312.5 -36.3851 -31.258 -36.3851 -4325.62 76.6883 -31.258 76.6883 -3781.79 GPRESSURE: 1542 -4304.19 -43.7616 -32.1316 -38.2075 -4323.4 73.9795 -36.1762 71.0687 -3776.92 ENERGY: 1542 3075.7642 3987.0289 5646.2333 12.3316 -107507.5337 4277.5297 0.0000 0.0000 0.0000 -90508.6459 0.0000 -90508.6459 -90508.6459 0.0000 -4139.9729 -4134.8329 373612.4489 -4139.9729 -4134.8329 LINE MINIMIZER BRACKET: DX 0.000455095 0.000183111 DU -1.43343 0.216937 DUDX -6351.01 7.68597 2566.56 LINE MINIMIZER REDUCING GRADIENT FROM 15584.8 TO 15.5848 PRESSURE: 1543 -4300.59 -36.5781 -34.9255 -36.5781 -4320.38 74.0401 -34.9255 74.0401 -3770.66 GPRESSURE: 1543 -4294.23 -41.6416 -37.3628 -37.4109 -4318.46 71.6019 -39.3253 69.9949 -3769.83 ENERGY: 1543 3075.8081 3988.9189 5646.1284 12.2803 -107517.2470 4278.9902 0.0000 0.0000 0.0000 -90515.1210 0.0000 -90515.1210 -90515.1210 0.0000 -4130.5435 -4127.5077 373612.4489 -4130.5435 -4127.5077 PRESSURE: 1544 -4290.48 -36.8732 -38.5088 -36.8732 -4317.19 71.3481 -38.5088 71.3481 -3761.34 GPRESSURE: 1544 -4284.51 -39.5062 -42.4599 -36.5848 -4313.94 69.2347 -42.3384 68.9514 -3763.01 ENERGY: 1544 3079.7444 3992.0842 5646.0912 12.3571 -107527.1296 4280.8094 0.0000 0.0000 0.0000 -90516.0432 0.0000 -90516.0432 -90516.0432 0.0000 -4123.0049 -4120.4882 373612.4489 -4123.0049 -4120.4882 PRESSURE: 1545 -4275.17 -37.6565 -45.3819 -37.6565 -4316.26 65.5456 -45.3819 65.5456 -3747.79 GPRESSURE: 1545 -4265.3 -35.0853 -52.2161 -34.7596 -4305.38 64.2713 -47.9053 66.6835 -3749.8 ENERGY: 1545 3099.3142 4002.2268 5646.2195 12.8925 -107546.8838 4285.5145 0.0000 0.0000 0.0000 -90500.7163 0.0000 -90500.7163 -90500.7163 0.0000 -4113.0716 -4106.8257 373612.4489 -4113.0716 -4106.8257 LINE MINIMIZER BRACKET: DX 0.000600429 0.00120086 DU -0.9222 15.3269 DUDX -6134.89 3311.82 22202.7 PRESSURE: 1546 -4293.72 -36.7579 -37.2869 -36.7579 -4318 72.2781 -37.2869 72.2781 -3764.29 GPRESSURE: 1546 -4287.8 -40.2358 -40.7275 -36.866 -4315.38 70.0458 -41.3193 69.3095 -3765.28 ENERGY: 1546 3077.9619 3990.8598 5646.0963 12.3165 -107523.7069 4280.1478 0.0000 0.0000 0.0000 -90516.3246 0.0000 -90516.3246 -90516.3246 0.0000 -4125.3383 -4122.8223 373612.4489 -4125.3383 -4122.8223 LINE MINIMIZER BRACKET: DX 0.000395331 0.000205098 DU -1.20359 0.281391 DUDX -6134.89 85.1554 3311.82 PRESSURE: 1547 -4294.38 -36.7327 -37.0544 -36.7327 -4318.22 72.4486 -37.0544 72.4486 -3764.9 GPRESSURE: 1547 -4288.44 -40.3714 -40.3963 -36.9157 -4315.71 70.1934 -41.1237 69.3712 -3765.74 ENERGY: 1547 3077.6705 3990.6409 5646.0982 12.3103 -107523.0700 4280.0251 0.0000 0.0000 0.0000 -90516.3250 0.0000 -90516.3250 -90516.3250 0.0000 -4125.8347 -4123.2980 373612.4489 -4125.8347 -4123.2980 LINE MINIMIZER BRACKET: DX 0.000355798 3.95331e-05 DU -1.20397 0.000384012 DUDX -6134.89 -536.803 85.1554 LINE MINIMIZER REDUCING GRADIENT FROM 14164 TO 14.164 PRESSURE: 1548 -4296.05 -35.3785 -35.5493 -35.3785 -4316.12 70.6323 -35.5493 70.6323 -3764.01 GPRESSURE: 1548 -4295.06 -38.1444 -38.7008 -34.6888 -4316.63 69.1835 -39.4069 68.6862 -3765.74 ENERGY: 1548 3078.0423 3992.8303 5645.9286 12.1857 -107533.2334 4281.4808 0.0000 0.0000 0.0000 -90522.7657 0.0000 -90522.7657 -90522.7657 0.0000 -4125.3918 -4125.8126 373612.4489 -4125.3918 -4125.8126 PRESSURE: 1549 -4299.37 -34.0174 -34.023 -34.0174 -4315.5 68.7348 -34.023 68.7348 -3764.55 GPRESSURE: 1549 -4301.85 -35.9008 -36.9694 -32.4361 -4317.61 68.138 -37.659 67.9716 -3765.75 ENERGY: 1549 3081.4916 3996.0788 5645.8145 12.1489 -107543.4495 4283.2502 0.0000 0.0000 0.0000 -90524.6655 0.0000 -90524.6655 -90524.6655 0.0000 -4126.4712 -4128.4040 373612.4489 -4126.4712 -4128.4040 PRESSURE: 1550 -4310.75 -31.1563 -31.001 -31.1563 -4318.51 64.7855 -31.001 64.7855 -3769.73 GPRESSURE: 1550 -4315.75 -31.2287 -33.4821 -27.7478 -4319.53 66.0286 -34.1338 66.5469 -3765.51 TIMING: 1550 CPU: 256.21, 0.160086/step Wall: 256.21, 0.160086/step, 0.108947 hours remaining, 2588.914062 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 3097.6171 4005.7560 5645.7589 12.3393 -107563.8393 4287.7244 0.0000 0.0000 0.0000 -90514.6435 0.0000 -90514.6435 -90514.6435 0.0000 -4132.9952 -4133.5990 373612.4489 -4132.9952 -4133.5990 LINE MINIMIZER BRACKET: DX 0.000610874 0.00122175 DU -1.89974 10.0219 DUDX -6722.77 716.713 15596.6 PRESSURE: 1551 -4298.99 -34.1637 -34.1859 -34.1637 -4315.52 68.9148 -34.1859 68.9148 -3764.46 GPRESSURE: 1551 -4301.19 -36.1365 -37.1529 -32.6718 -4317.53 68.2316 -37.8455 68.0327 -3765.77 ENERGY: 1551 3081.0083 3995.7063 5645.8234 12.1486 -107542.4510 4283.0592 0.0000 0.0000 0.0000 -90524.7052 0.0000 -90524.7052 -90524.7052 0.0000 -4126.3210 -4128.1668 373612.4489 -4126.3210 -4128.1668 LINE MINIMIZER BRACKET: DX 0.000549787 6.10874e-05 DU -1.93949 0.0397474 DUDX -6722.77 -27.2984 716.713 PRESSURE: 1552 -4299.03 -34.1461 -34.1718 -34.1461 -4315.52 68.8955 -34.1718 68.8955 -3764.47 GPRESSURE: 1552 -4301.26 -36.1099 -37.1368 -32.6457 -4317.55 68.221 -37.8285 68.0253 -3765.77 ENERGY: 1552 3081.0552 3995.7431 5645.8225 12.1486 -107542.5546 4283.0781 0.0000 0.0000 0.0000 -90524.7071 0.0000 -90524.7071 -90524.7071 0.0000 -4126.3393 -4128.1944 373612.4489 -4126.3393 -4128.1944 LINE MINIMIZER BRACKET: DX 6.10874e-06 5.49787e-05 DU -0.00191222 0.0416596 DUDX -27.2984 47.1151 716.713 PRESSURE: 1553 -4299.02 -34.1474 -34.1726 -34.1474 -4315.52 68.8976 -34.1726 68.8976 -3764.47 GPRESSURE: 1553 -4301.26 -36.1121 -37.1377 -32.6478 -4317.55 68.2223 -37.8297 68.0263 -3765.77 ENERGY: 1553 3081.0505 3995.7394 5645.8226 12.1486 -107542.5442 4283.0762 0.0000 0.0000 0.0000 -90524.7069 0.0000 -90524.7069 -90524.7069 0.0000 -4126.3373 -4128.1916 373612.4489 -4126.3373 -4128.1916 LINE MINIMIZER BRACKET: DX 6.10874e-07 5.49787e-05 DU -0.000277723 0.0416596 DUDX 39.671 47.1151 716.713 PRESSURE: 1554 -4299.03 -34.1461 -34.1718 -34.1461 -4315.52 68.8955 -34.1718 68.8955 -3764.47 GPRESSURE: 1554 -4301.26 -36.1099 -37.1368 -32.6456 -4317.55 68.221 -37.8285 68.0253 -3765.77 ENERGY: 1554 3081.0552 3995.7431 5645.8225 12.1486 -107542.5546 4283.0781 0.0000 0.0000 0.0000 -90524.7071 0.0000 -90524.7071 -90524.7071 0.0000 -4126.3393 -4128.1944 373612.4489 -4126.3393 -4128.1944 LINE MINIMIZER REDUCING GRADIENT FROM 12971.6 TO 12.9716 PRESSURE: 1555 -4288.43 -36.7976 -39.9154 -36.7976 -4305.63 72.9336 -39.9154 72.9336 -3757.89 GPRESSURE: 1555 -4298.7 -37.836 -42.8494 -34.4862 -4316.49 72.6717 -43.4743 72.2614 -3764.87 ENERGY: 1555 3076.4868 3997.0714 5645.7640 12.0684 -107546.3236 4284.4516 0.0000 0.0000 0.0000 -90530.4813 0.0000 -90530.4813 -90530.4813 0.0000 -4117.3154 -4126.6857 373612.4489 -4117.3154 -4126.6857 PRESSURE: 1556 -4279.39 -39.4637 -45.5885 -39.4637 -4297.13 76.8634 -45.5885 76.8634 -3752.64 GPRESSURE: 1556 -4296.44 -39.5405 -48.5193 -36.3102 -4315.48 77.0699 -49.0827 76.4589 -3764.05 ENERGY: 1556 3074.2401 3999.4562 5645.7587 12.0349 -107550.2279 4286.1020 0.0000 0.0000 0.0000 -90532.6361 0.0000 -90532.6361 -90532.6361 0.0000 -4109.7187 -4125.3237 373612.4489 -4109.7187 -4125.3237 PRESSURE: 1557 -4265.32 -44.888 -56.687 -44.888 -4284.59 84.5575 -56.687 84.5575 -3745.89 GPRESSURE: 1557 -4292.12 -42.9602 -59.7303 -39.9489 -4313.91 85.8594 -60.148 84.8663 -3762.45 ENERGY: 1557 3076.6944 4007.3994 5645.9082 12.1111 -107558.2401 4290.2298 0.0000 0.0000 0.0000 -90525.8972 0.0000 -90525.8972 -90525.8972 0.0000 -4098.5992 -4122.8254 373612.4489 -4098.5992 -4122.8254 LINE MINIMIZER BRACKET: DX 0.000593243 0.00118649 DU -2.15473 6.73886 DUDX -6739.03 -512.064 11930 PRESSURE: 1558 -4277.72 -40.0011 -46.7096 -40.0011 -4295.61 77.6566 -46.7096 77.6566 -3751.71 GPRESSURE: 1558 -4295.96 -39.8851 -49.6455 -36.6754 -4315.3 77.9631 -50.1942 77.3126 -3763.87 ENERGY: 1558 3074.0689 4000.0601 5645.7640 12.0338 -107551.0023 4286.4652 0.0000 0.0000 0.0000 -90532.6103 0.0000 -90532.6103 -90532.6103 0.0000 -4108.3472 -4125.0451 373612.4489 -4108.3472 -4125.0451 LINE MINIMIZER BRACKET: DX 0.000593243 0.000118649 DU -2.15473 0.0257181 DUDX -6739.03 -512.064 732.753 PRESSURE: 1559 -4278.79 -39.6498 -45.9884 -39.6498 -4296.59 77.1482 -45.9884 77.1482 -3752.3 GPRESSURE: 1559 -4296.26 -39.6589 -48.9206 -36.436 -4315.42 77.3897 -49.4787 76.7647 -3763.99 ENERGY: 1559 3074.1694 3999.6635 5645.7603 12.0343 -107550.4975 4286.2283 0.0000 0.0000 0.0000 -90532.6417 0.0000 -90532.6417 -90532.6417 0.0000 -4109.2285 -4125.2236 373612.4489 -4109.2285 -4125.2236 LINE MINIMIZER BRACKET: DX 4.16807e-05 7.69679e-05 DU -0.0056504 0.0313685 DUDX -512.064 -74.7348 732.753 PRESSURE: 1560 -4278.68 -39.6866 -46.0602 -39.6866 -4296.5 77.1988 -46.0602 77.1988 -3752.25 GPRESSURE: 1560 -4296.23 -39.6828 -48.9927 -36.4617 -4315.42 77.4466 -49.5501 76.8197 -3763.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 3074.1576 3999.7024 5645.7607 12.0342 -107550.5536 4286.2518 0.0000 0.0000 0.0000 -90532.6470 0.0000 -90532.6470 -90532.6470 0.0000 -4109.1451 -4125.2115 373612.4489 -4109.1451 -4125.2115 LINE MINIMIZER BRACKET: DX 7.69679e-06 6.92711e-05 DU -0.00526282 0.0366313 DUDX -74.7348 6.01928 732.753 LINE MINIMIZER REDUCING GRADIENT FROM 12447 TO 12.447 PRESSURE: 1561 -4283.52 -39.3617 -44.2174 -39.3617 -4300.87 71.9557 -44.2174 71.9557 -3744.18 GPRESSURE: 1561 -4302.02 -38.8495 -47.1767 -35.3623 -4318.1 73.8679 -47.4698 72.6127 -3761.32 ENERGY: 1561 3071.6484 3999.7390 5645.6618 11.9919 -107554.4066 4287.3577 0.0000 0.0000 0.0000 -90538.0078 0.0000 -90538.0078 -90538.0078 0.0000 -4109.5245 -4127.1483 373612.4489 -4109.5245 -4127.1483 PRESSURE: 1562 -4289.63 -38.9118 -42.3669 -38.9118 -4306.62 66.7399 -42.3669 66.7399 -3737.33 GPRESSURE: 1562 -4307.91 -37.839 -45.3558 -34.0969 -4321 70.353 -45.3914 68.4776 -3758.75 ENERGY: 1562 3071.6712 4000.6227 5645.6160 12.0327 -107558.3395 4288.6967 0.0000 0.0000 0.0000 -90539.7003 0.0000 -90539.7003 -90539.7003 0.0000 -4111.1944 -4129.2179 373612.4489 -4111.1944 -4129.2179 PRESSURE: 1563 -4305.33 -37.8831 -38.7516 -37.8831 -4321.91 56.1698 -38.7516 56.1698 -3727.31 GPRESSURE: 1563 -4319.66 -35.5631 -41.8102 -31.304 -4327.06 63.2787 -41.3514 60.2088 -3753.87 ENERGY: 1563 3079.3123 4004.9255 5645.6799 12.3581 -107566.2290 4292.0706 0.0000 0.0000 0.0000 -90531.8825 0.0000 -90531.8825 -90531.8825 0.0000 -4118.1875 -4133.5285 373612.4489 -4118.1875 -4133.5285 LINE MINIMIZER BRACKET: DX 0.000579376 0.00115875 DU -1.69242 7.81771 DUDX -6062.99 312.417 13044 PRESSURE: 1564 -4288.97 -38.9672 -42.5533 -38.9672 -4306 67.2572 -42.5533 67.2572 -3737.95 GPRESSURE: 1564 -4307.32 -37.9524 -45.5379 -34.2352 -4320.72 70.6987 -45.6001 68.8848 -3758.99 ENERGY: 1564 3071.5550 4000.4963 5645.6182 12.0249 -107557.9464 4288.5524 0.0000 0.0000 0.0000 -90539.6998 0.0000 -90539.6998 -90539.6998 0.0000 -4110.9732 -4129.0097 373612.4489 -4110.9732 -4129.0097 LINE MINIMIZER BRACKET: DX 5.79376e-05 0.00115875 DU -0.000484953 7.81771 DUDX -324.803 312.417 13044 LINE MINIMIZER REDUCING GRADIENT FROM 12651 TO 12.651 PRESSURE: 1565 -4302.03 -39.4425 -46.2466 -39.4425 -4317.72 68.516 -46.2466 68.516 -3757.23 GPRESSURE: 1565 -4311.25 -39.6977 -47.7486 -35.8228 -4319.93 73.4629 -47.8993 71.1423 -3769.19 ENERGY: 1565 3072.8785 3999.3644 5645.4498 12.1545 -107564.6806 4289.8712 0.0000 0.0000 0.0000 -90544.9623 0.0000 -90544.9623 -90544.9623 0.0000 -4125.6562 -4133.4552 373612.4489 -4125.6562 -4133.4552 PRESSURE: 1566 -4316.29 -39.8922 -49.8485 -39.8922 -4330.81 69.724 -49.8485 69.724 -3777.66 GPRESSURE: 1566 -4315.32 -41.3817 -49.868 -37.3493 -4319.44 76.212 -50.1244 73.3815 -3779.53 ENERGY: 1566 3076.5205 3999.0692 5645.3250 12.3571 -107571.5436 4291.4129 0.0000 0.0000 0.0000 -90546.8589 0.0000 -90546.8589 -90546.8589 0.0000 -4141.5886 -4138.0986 373612.4489 -4141.5886 -4138.0986 PRESSURE: 1567 -4348.15 -40.6138 -57.0267 -40.6138 -4360.66 72.0533 -57.0267 72.0533 -3821.9 GPRESSURE: 1567 -4323.64 -44.4843 -54.0884 -40.1279 -4318.89 81.7409 -54.5754 77.8988 -3800.5 ENERGY: 1567 3090.7673 4000.9909 5645.2054 12.9816 -107585.3681 4295.1635 0.0000 0.0000 0.0000 -90540.2593 0.0000 -90540.2593 -90540.2593 0.0000 -4176.9047 -4147.6742 373612.4489 -4176.9047 -4147.6742 LINE MINIMIZER BRACKET: DX 0.000557217 0.00111443 DU -1.89662 6.59965 DUDX -6477.01 -299.924 12067.7 PRESSURE: 1568 -4319.26 -39.983 -50.5587 -39.983 -4333.56 69.967 -50.5587 69.967 -3781.84 GPRESSURE: 1568 -4316.13 -41.7162 -50.2822 -37.6525 -4319.34 76.7673 -50.5605 73.8345 -3781.57 ENERGY: 1568 3077.5272 3999.1106 5645.3052 12.4064 -107572.8960 4291.7479 0.0000 0.0000 0.0000 -90546.7986 0.0000 -90546.7986 -90546.7986 0.0000 -4144.8881 -4139.0130 373612.4489 -4144.8881 -4139.0130 LINE MINIMIZER BRACKET: DX 0.000557217 0.000111443 DU -1.89662 0.060374 DUDX -6477.01 -299.924 935.911 PRESSURE: 1569 -4316.81 -39.9135 -49.9769 -39.9135 -4331.29 69.7607 -49.9769 69.7607 -3778.4 GPRESSURE: 1569 -4315.46 -41.4464 -49.9438 -37.4086 -4319.41 76.3037 -50.2041 73.4553 -3779.89 ENERGY: 1569 3076.6931 3999.0741 5645.3213 12.3657 -107571.7787 4291.4719 0.0000 0.0000 0.0000 -90546.8526 0.0000 -90546.8526 -90546.8526 0.0000 -4142.1671 -4138.2550 373612.4489 -4142.1671 -4138.2550 LINE MINIMIZER BRACKET: DX 0.000557217 1.98561e-05 DU -1.89662 0.00636225 DUDX -6477.01 -299.924 -79.7314 PRESSURE: 1570 -4316.29 -39.8922 -49.8485 -39.8922 -4330.81 69.724 -49.8485 69.724 -3777.66 GPRESSURE: 1570 -4315.32 -41.3817 -49.868 -37.3493 -4319.44 76.212 -50.1244 73.3815 -3779.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 3076.5205 3999.0692 5645.3250 12.3571 -107571.5436 4291.4129 0.0000 0.0000 0.0000 -90546.8590 0.0000 -90546.8590 -90546.8590 0.0000 -4141.5886 -4138.0986 373612.4489 -4141.5886 -4138.0986 LINE MINIMIZER REDUCING GRADIENT FROM 12361.2 TO 12.3612 PRESSURE: 1571 -4329.85 -40.5748 -50.5885 -40.5748 -4340.28 69.4577 -50.5885 69.4577 -3782.36 GPRESSURE: 1571 -4319.58 -42.0389 -49.9076 -38.7316 -4322.13 76.1212 -49.5558 72.9531 -3776.57 ENERGY: 1571 3077.5954 3997.7261 5645.0510 12.3308 -107577.2561 4292.5303 0.0000 0.0000 0.0000 -90552.0225 0.0000 -90552.0225 -90552.0225 0.0000 -4150.8325 -4139.4279 373612.4489 -4150.8325 -4139.4279 PRESSURE: 1572 -4344.6 -41.1317 -51.2904 -41.1317 -4350.88 69.1268 -51.2904 69.1268 -3788.18 GPRESSURE: 1572 -4324.03 -42.5685 -49.9099 -39.9872 -4324.93 76.0142 -48.9575 72.5013 -3773.76 ENERGY: 1572 3080.6308 3997.1346 5644.8155 12.3316 -107583.0882 4293.8483 0.0000 0.0000 0.0000 -90554.3274 0.0000 -90554.3274 -90554.3274 0.0000 -4161.2180 -4140.9086 373612.4489 -4161.2180 -4140.9086 PRESSURE: 1573 -4377.38 -42.0496 -52.6712 -42.0496 -4375.3 68.3789 -52.6712 68.3789 -3802.81 GPRESSURE: 1573 -4333.22 -43.4492 -49.8872 -42.2882 -4330.73 75.848 -47.7312 71.6295 -3768.26 ENERGY: 1573 3092.5882 3998.2029 5644.4599 12.4141 -107594.8686 4297.0849 0.0000 0.0000 0.0000 -90550.1187 0.0000 -90550.1187 -90550.1187 0.0000 -4185.1639 -4144.0727 373612.4489 -4185.1639 -4144.0727 LINE MINIMIZER BRACKET: DX 0.000541782 0.00108356 DU -2.30484 4.20867 DUDX -6937.66 -1514.21 9335.61 PRESSURE: 1574 -4348.94 -41.2732 -51.4824 -41.2732 -4354.05 69.029 -51.4824 69.029 -3790 GPRESSURE: 1574 -4325.3 -42.7025 -49.9037 -40.3223 -4325.74 75.9869 -48.7843 72.3767 -3772.99 ENERGY: 1574 3081.8344 3997.1036 5644.7564 12.3367 -107584.7397 4294.2539 0.0000 0.0000 0.0000 -90554.4547 0.0000 -90554.4547 -90554.4547 0.0000 -4164.3302 -4141.3438 373612.4489 -4164.3302 -4141.3438 LINE MINIMIZER BRACKET: DX 0.000151969 0.000931596 DU -0.127294 4.33596 DUDX -1514.21 7.24025 9335.61 LINE MINIMIZER REDUCING GRADIENT FROM 12939.2 TO 12.9392 PRESSURE: 1575 -4344.16 -40.0025 -47.9416 -40.0025 -4346.88 68.3607 -47.9416 68.3607 -3787.87 GPRESSURE: 1575 -4322.56 -40.7621 -46.8142 -38.3413 -4324.08 74.7658 -45.2497 71.0088 -3772.9 ENERGY: 1575 3079.7770 3994.5658 5644.5572 12.1864 -107585.9461 4295.3792 0.0000 0.0000 0.0000 -90559.4805 0.0000 -90559.4805 -90559.4805 0.0000 -4159.6381 -4139.8492 373612.4489 -4159.6381 -4139.8492 PRESSURE: 1576 -4340.56 -38.6981 -44.2912 -38.6981 -4340.85 67.6393 -44.2912 67.6393 -3786.84 GPRESSURE: 1576 -4319.98 -38.7678 -43.6277 -36.3093 -4322.53 73.5186 -41.6201 69.6108 -3772.91 ENERGY: 1576 3079.6788 3992.7484 5644.4060 12.0988 -107587.2340 4296.7071 0.0000 0.0000 0.0000 -90561.5949 0.0000 -90561.5949 -90561.5949 0.0000 -4156.0835 -4138.4721 373612.4489 -4156.0835 -4138.4721 PRESSURE: 1577 -4336.82 -35.8478 -36.9961 -35.8478 -4332.26 66.1842 -36.9961 66.1842 -3787.84 GPRESSURE: 1577 -4315.23 -34.5036 -37.2925 -31.9437 -4319.72 71.0915 -34.4107 66.8728 -3773 ENERGY: 1577 3085.3611 3991.2758 5644.2479 12.1112 -107589.9727 4299.9704 0.0000 0.0000 0.0000 -90557.0062 0.0000 -90557.0062 -90557.0062 0.0000 -4152.3046 -4135.9819 373612.4489 -4152.3046 -4135.9819 LINE MINIMIZER BRACKET: DX 0.000506089 0.00101218 DU -2.11438 4.58867 DUDX -7095.75 -1251.56 10443.3 PRESSURE: 1578 -4339.93 -38.3987 -43.5075 -38.3987 -4339.71 67.4841 -43.5075 67.4841 -3786.7 GPRESSURE: 1578 -4319.44 -38.317 -42.9475 -35.8494 -4322.21 73.2526 -40.841 69.3135 -3772.87 ENERGY: 1578 3079.9153 3992.4500 5644.3796 12.0880 -107587.5061 4297.0210 0.0000 0.0000 0.0000 -90561.6520 0.0000 -90561.6520 -90561.6520 0.0000 -4155.4464 -4138.1726 373612.4489 -4155.4464 -4138.1726 LINE MINIMIZER BRACKET: DX 0.00010949 0.000902688 DU -0.0571036 4.64577 DUDX -1251.56 13.1041 10443.3 PRESSURE: 1579 -4339.99 -38.4274 -43.5901 -38.4274 -4339.83 67.4995 -43.5901 67.4995 -3786.71 GPRESSURE: 1579 -4319.5 -38.3613 -43.0201 -35.8944 -4322.25 73.2795 -40.923 69.3434 -3772.87 ENERGY: 1579 3079.8876 3992.4783 5644.3822 12.0890 -107587.4823 4296.9892 0.0000 0.0000 0.0000 -90561.6561 0.0000 -90561.6561 -90561.6561 0.0000 -4155.5115 -4138.2061 373612.4489 -4155.5115 -4138.2061 LINE MINIMIZER BRACKET: DX 9.85406e-05 1.0949e-05 DU -0.0611848 0.00408118 DUDX -1251.56 -113.415 13.1041 PRESSURE: 1580 -4339.99 -38.424 -43.581 -38.424 -4339.82 67.4976 -43.581 67.4976 -3786.71 GPRESSURE: 1580 -4319.49 -38.3561 -43.0122 -35.8891 -4322.25 73.2763 -40.9139 69.3399 -3772.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 3079.8908 3992.4750 5644.3819 12.0889 -107587.4857 4296.9929 0.0000 0.0000 0.0000 -90561.6563 0.0000 -90561.6563 -90561.6563 0.0000 -4155.5045 -4138.2028 373612.4489 -4155.5045 -4138.2028 LINE MINIMIZER BRACKET: DX 1.27713e-06 9.67183e-06 DU -0.000195578 0.00427676 DUDX -113.415 -98.6652 13.1041 PRESSURE: 1581 -4339.98 -38.4221 -43.5744 -38.4221 -4339.81 67.4968 -43.5744 67.4968 -3786.71 GPRESSURE: 1581 -4319.49 -38.3528 -43.0065 -35.8858 -4322.24 73.2745 -40.9075 69.3377 -3772.87 ENERGY: 1581 3079.8932 3992.4725 5644.3817 12.0888 -107587.4877 4296.9957 0.0000 0.0000 0.0000 -90561.6558 0.0000 -90561.6558 -90561.6558 0.0000 -4155.4986 -4138.1997 373612.4489 -4155.4986 -4138.1997 LINE MINIMIZER BRACKET: DX 1.27713e-06 9.67183e-07 DU -0.000195578 0.000439616 DUDX -113.415 -98.6652 -87.493 PRESSURE: 1582 -4339.99 -38.424 -43.581 -38.424 -4339.82 67.4976 -43.581 67.4976 -3786.71 GPRESSURE: 1582 -4319.49 -38.3561 -43.0122 -35.8891 -4322.25 73.2763 -40.9139 69.3399 -3772.87 ENERGY: 1582 3079.8908 3992.4750 5644.3819 12.0889 -107587.4857 4296.9929 0.0000 0.0000 0.0000 -90561.6563 0.0000 -90561.6563 -90561.6563 0.0000 -4155.5045 -4138.2028 373612.4489 -4155.5045 -4138.2028 LINE MINIMIZER REDUCING GRADIENT FROM 12149.6 TO 12.1496 PRESSURE: 1583 -4329.59 -40.7387 -46.8816 -40.7387 -4334.79 67.1311 -46.8816 67.1311 -3781.2 GPRESSURE: 1583 -4317.42 -42.0122 -44.8244 -39.1564 -4325 73.3971 -44.2792 69.3073 -3772.35 ENERGY: 1583 3078.4876 3990.3890 5644.2094 11.9883 -107589.8875 4298.2881 0.0000 0.0000 0.0000 -90566.5251 0.0000 -90566.5251 -90566.5251 0.0000 -4148.5295 -4138.2565 373612.4489 -4148.5295 -4138.2565 PRESSURE: 1584 -4320.22 -43.0209 -50.1408 -43.0209 -4330.74 66.778 -50.1408 66.778 -3776.67 GPRESSURE: 1584 -4315.46 -45.6082 -46.6141 -42.3569 -4327.75 73.5719 -47.6134 69.3287 -3771.89 ENERGY: 1584 3078.9460 3988.9558 5644.0802 11.9401 -107592.2993 4299.7629 0.0000 0.0000 0.0000 -90568.6143 0.0000 -90568.6143 -90568.6143 0.0000 -4142.5440 -4138.3678 373612.4489 -4142.5440 -4138.3678 PRESSURE: 1585 -4304.41 -47.732 -56.4851 -47.732 -4325.96 65.8253 -56.4851 65.8253 -3770.51 GPRESSURE: 1585 -4311.73 -52.8755 -50.0511 -48.8064 -4333.67 73.8047 -54.1562 69.2503 -3771.16 ENERGY: 1585 3085.4452 3988.0528 5643.9507 12.0018 -107597.2323 4303.2521 0.0000 0.0000 0.0000 -90564.5297 0.0000 -90564.5297 -90564.5297 0.0000 -4133.6245 -4138.8520 373612.4489 -4133.6245 -4138.8520 LINE MINIMIZER BRACKET: DX 0.000509938 0.00101988 DU -2.08921 4.08465 DUDX -6747.88 -1343.39 9472.87 PRESSURE: 1586 -4317.99 -43.6052 -50.9611 -43.6052 -4329.88 66.6817 -50.9611 66.6817 -3775.64 GPRESSURE: 1586 -4314.95 -46.5186 -47.066 -43.1666 -4328.44 73.614 -48.4543 69.3346 -3771.74 ENERGY: 1586 3079.3536 3988.6986 5644.0545 11.9362 -107592.8802 4300.1615 0.0000 0.0000 0.0000 -90568.6758 0.0000 -90568.6758 -90568.6758 0.0000 -4141.1688 -4138.3781 373612.4489 -4141.1688 -4138.3781 LINE MINIMIZER BRACKET: DX 0.000128084 0.000891793 DU -0.0615126 4.14616 DUDX -1343.39 14.4096 9472.87 PRESSURE: 1587 -4318.19 -43.5455 -50.8755 -43.5455 -4329.96 66.6913 -50.8755 66.6913 -3775.73 GPRESSURE: 1587 -4314.98 -46.4269 -47.0172 -43.0847 -4328.37 73.6096 -48.3663 69.3332 -3771.75 ENERGY: 1587 3079.3076 3988.7224 5644.0569 11.9365 -107592.8119 4300.1211 0.0000 0.0000 0.0000 -90568.6674 0.0000 -90568.6674 -90568.6674 0.0000 -4141.2930 -4138.3669 373612.4489 -4141.2930 -4138.3669 LINE MINIMIZER BRACKET: DX 1.28084e-05 0.000891793 DU -0.0084655 4.14616 DUDX -121.405 14.4096 9472.87 PRESSURE: 1588 -4318.01 -43.5991 -50.9526 -43.5991 -4329.89 66.6835 -50.9526 66.6835 -3775.65 GPRESSURE: 1588 -4314.95 -46.5092 -47.0613 -43.1581 -4328.44 73.6143 -48.4455 69.3354 -3771.74 ENERGY: 1588 3079.3489 3988.7009 5644.0547 11.9362 -107592.8729 4300.1575 0.0000 0.0000 0.0000 -90568.6745 0.0000 -90568.6745 -90568.6745 0.0000 -4141.1807 -4138.3765 373612.4489 -4141.1807 -4138.3765 LINE MINIMIZER BRACKET: DX 1.28084e-06 0.000891793 DU -0.00129367 4.14616 DUDX 0.83811 14.4096 9472.87 PRESSURE: 1589 -4317.99 -43.6052 -50.9611 -43.6052 -4329.88 66.6817 -50.9611 66.6817 -3775.64 GPRESSURE: 1589 -4314.95 -46.5186 -47.066 -43.1666 -4328.44 73.614 -48.4543 69.3346 -3771.74 ENERGY: 1589 3079.3536 3988.6986 5644.0545 11.9362 -107592.8802 4300.1615 0.0000 0.0000 0.0000 -90568.6758 0.0000 -90568.6758 -90568.6758 0.0000 -4141.1688 -4138.3781 373612.4489 -4141.1688 -4138.3781 LINE MINIMIZER REDUCING GRADIENT FROM 12520.1 TO 12.5201 PRESSURE: 1590 -4314.35 -41.3864 -48.8675 -41.3864 -4319.98 66.3575 -48.8675 66.3575 -3767.02 GPRESSURE: 1590 -4311.52 -44.3223 -44.4778 -41.3715 -4319.94 72.5677 -46.9586 68.1953 -3764.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 3079.7527 3988.4242 5643.7863 11.8792 -107598.0124 4300.6993 0.0000 0.0000 0.0000 -90573.4709 0.0000 -90573.4709 -90573.4709 0.0000 -4133.7868 -4131.9470 373612.4489 -4133.7868 -4131.9470 PRESSURE: 1591 -4311.65 -39.1152 -46.7943 -39.1152 -4311.13 65.9447 -46.7943 65.9447 -3759.31 GPRESSURE: 1591 -4308.11 -42.0712 -41.9152 -39.5274 -4311.52 71.4486 -45.4871 66.9856 -3757.05 ENERGY: 1591 3081.9940 3988.7473 5643.5533 11.8605 -107603.1326 4301.4055 0.0000 0.0000 0.0000 -90575.5721 0.0000 -90575.5721 -90575.5721 0.0000 -4127.3626 -4125.5602 373612.4489 -4127.3626 -4125.5602 PRESSURE: 1592 -4309.23 -34.6221 -42.437 -34.6221 -4296.41 65.1209 -42.437 65.1209 -3746.8 GPRESSURE: 1592 -4301.55 -37.6597 -36.6023 -35.9004 -4294.83 69.2615 -42.3522 64.6217 -3742.66 ENERGY: 1592 3092.0028 3991.1875 5643.1929 11.9383 -107613.4245 4303.3244 0.0000 0.0000 0.0000 -90571.7787 0.0000 -90571.7787 -90571.7787 0.0000 -4117.4796 -4113.0119 373612.4489 -4117.4796 -4113.0119 LINE MINIMIZER BRACKET: DX 0.000483933 0.000967866 DU -2.10128 3.79344 DUDX -7056.02 -1590.83 9347.89 PRESSURE: 1593 -4311.07 -38.4576 -46.1847 -38.4576 -4308.76 65.8313 -46.1847 65.8313 -3757.22 GPRESSURE: 1593 -4307.16 -41.4243 -41.1634 -38.9948 -4309.1 71.1345 -45.0523 66.646 -3754.91 ENERGY: 1593 3082.9837 3988.9518 5643.4926 11.8622 -107604.6038 4301.6407 0.0000 0.0000 0.0000 -90575.6728 0.0000 -90575.6728 -90575.6728 0.0000 -4125.6811 -4123.7207 373612.4489 -4125.6811 -4123.7207 LINE MINIMIZER BRACKET: DX 0.000139714 0.000828152 DU -0.100692 3.89413 DUDX -1590.83 -12.5296 9347.89 PRESSURE: 1594 -4310.76 -38.0962 -45.8196 -38.0962 -4307.39 65.7868 -45.8196 65.7868 -3756.07 GPRESSURE: 1594 -4306.59 -41.0684 -40.715 -38.7071 -4307.66 70.9716 -44.791 66.469 -3753.69 ENERGY: 1594 3083.6428 3989.0965 5643.4580 11.8648 -107605.4917 4301.7868 0.0000 0.0000 0.0000 -90575.6429 0.0000 -90575.6429 -90575.6429 0.0000 -4124.7391 -4122.6482 373612.4489 -4124.7391 -4122.6482 LINE MINIMIZER BRACKET: DX 0.000139714 8.28152e-05 DU -0.100692 0.0299484 DUDX -1590.83 -12.5296 922.95 PRESSURE: 1595 -4311.04 -38.4186 -46.1443 -38.4186 -4308.61 65.8266 -46.1443 65.8266 -3757.1 GPRESSURE: 1595 -4307.1 -41.3855 -41.115 -38.9627 -4308.95 71.1179 -45.0226 66.6286 -3754.79 ENERGY: 1595 3083.0472 3988.9655 5643.4891 11.8624 -107604.6915 4301.6551 0.0000 0.0000 0.0000 -90575.6722 0.0000 -90575.6722 -90575.6722 0.0000 -4125.5845 -4123.6124 373612.4489 -4125.5845 -4123.6124 LINE MINIMIZER BRACKET: DX 0.000139714 8.28152e-06 DU -0.100692 0.00058958 DUDX -1590.83 -12.5296 80.9949 PRESSURE: 1596 -4311.07 -38.4535 -46.181 -38.4535 -4308.74 65.831 -46.181 65.831 -3757.21 GPRESSURE: 1596 -4307.15 -41.4203 -41.1589 -38.9911 -4309.08 71.1327 -45.0496 66.6444 -3754.9 ENERGY: 1596 3082.9900 3988.9531 5643.4922 11.8622 -107604.6103 4301.6422 0.0000 0.0000 0.0000 -90575.6705 0.0000 -90575.6705 -90575.6705 0.0000 -4125.6691 -4123.7075 373612.4489 -4125.6691 -4123.7075 LINE MINIMIZER BRACKET: DX 0.000139714 8.28152e-07 DU -0.100692 0.00228845 DUDX -1590.83 -12.5296 -3.16588 PRESSURE: 1597 -4311.07 -38.4576 -46.1847 -38.4576 -4308.76 65.8313 -46.1847 65.8313 -3757.22 GPRESSURE: 1597 -4307.16 -41.4243 -41.1634 -38.9948 -4309.1 71.1345 -45.0523 66.646 -3754.91 ENERGY: 1597 3082.9837 3988.9518 5643.4926 11.8622 -107604.6038 4301.6407 0.0000 0.0000 0.0000 -90575.6728 0.0000 -90575.6728 -90575.6728 0.0000 -4125.6811 -4123.7207 373612.4489 -4125.6811 -4123.7207 LINE MINIMIZER REDUCING GRADIENT FROM 13257 TO 13.257 PRESSURE: 1598 -4309.76 -38.0851 -45.4534 -38.0851 -4310.42 68.6633 -45.4534 68.6633 -3763.58 GPRESSURE: 1598 -4304.22 -39.1998 -41.9884 -37.032 -4310.69 71.6236 -45.9886 67.5044 -3758.36 ENERGY: 1598 3083.1257 3990.3666 5643.2532 11.9142 -107612.1588 4303.1534 0.0000 0.0000 0.0000 -90580.3456 0.0000 -90580.3456 -90580.3456 0.0000 -4127.9219 -4124.4225 373612.4489 -4127.9219 -4124.4225 PRESSURE: 1599 -4309.54 -37.6108 -44.6758 -37.6108 -4313.25 71.4351 -44.6758 71.4351 -3771.04 GPRESSURE: 1599 -4301.43 -36.8808 -42.7832 -34.9776 -4312.49 72.1162 -46.8913 68.3706 -3762.03 ENERGY: 1599 3085.2076 3992.4134 5643.0495 12.0130 -107619.8027 4304.8266 0.0000 0.0000 0.0000 -90582.2925 0.0000 -90582.2925 -90582.2925 0.0000 -4131.2743 -4125.3165 373612.4489 -4131.2743 -4125.3165 PRESSURE: 1600 -4312.54 -36.5759 -43.0768 -36.5759 -4322.26 76.7264 -43.0768 76.7264 -3788.88 GPRESSURE: 1600 -4296.49 -32.1966 -44.3748 -30.7701 -4316.62 73.0293 -48.7089 70.036 -3769.62 TIMING: 1600 CPU: 264.201, 0.159807/step Wall: 264.201, 0.159807/step, 0.106538 hours remaining, 2588.664062 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 3095.1967 3998.4040 5642.7489 12.3527 -107635.2714 4308.6574 0.0000 0.0000 0.0000 -90577.9117 0.0000 -90577.9117 -90577.9117 0.0000 -4141.2254 -4127.5760 373612.4489 -4141.2254 -4127.5760 LINE MINIMIZER BRACKET: DX 0.00045978 0.00091956 DU -1.94685 4.38081 DUDX -7228.83 -1194.9 10896.5 PRESSURE: 1601 -4309.65 -37.534 -44.5137 -37.534 -4313.98 71.989 -44.5137 71.989 -3772.68 GPRESSURE: 1601 -4300.92 -36.4363 -42.9385 -34.5819 -4312.9 72.2196 -47.069 68.5487 -3762.8 ENERGY: 1601 3085.8587 3992.8999 5643.0130 12.0385 -107621.3677 4305.1815 0.0000 0.0000 0.0000 -90582.3761 0.0000 -90582.3761 -90582.3761 0.0000 -4132.1027 -4125.5398 373612.4489 -4132.1027 -4125.5398 LINE MINIMIZER BRACKET: DX 9.21964e-05 0.000827364 DU -0.0836014 4.46441 DUDX -1194.9 15.6788 10896.5 PRESSURE: 1602 -4309.64 -37.5422 -44.5186 -37.5422 -4313.89 71.9263 -44.5186 71.9263 -3772.5 GPRESSURE: 1602 -4300.97 -36.4816 -42.9116 -34.622 -4312.85 72.2018 -47.0393 68.5243 -3762.71 ENERGY: 1602 3085.7900 3992.8501 5643.0166 12.0359 -107621.2043 4305.1457 0.0000 0.0000 0.0000 -90582.3660 0.0000 -90582.3660 -90582.3660 0.0000 -4132.0109 -4125.5102 373612.4489 -4132.0109 -4125.5102 LINE MINIMIZER BRACKET: DX 9.21964e-06 0.000827364 DU -0.0101272 4.46441 DUDX -105.407 15.6788 10896.5 PRESSURE: 1603 -4309.66 -37.5356 -44.5144 -37.5356 -4313.97 71.9843 -44.5144 71.9843 -3772.66 GPRESSURE: 1603 -4300.93 -36.442 -42.9358 -34.5867 -4312.9 72.2195 -47.0663 68.5479 -3762.79 ENERGY: 1603 3085.8518 3992.8949 5643.0133 12.0382 -107621.3541 4305.1779 0.0000 0.0000 0.0000 -90582.3779 0.0000 -90582.3779 -90582.3779 0.0000 -4132.0963 -4125.5397 373612.4489 -4132.0963 -4125.5397 LINE MINIMIZER BRACKET: DX 8.29768e-06 9.21964e-07 DU -0.0119066 0.00177938 DUDX -105.407 3.57303 15.6788 LINE MINIMIZER REDUCING GRADIENT FROM 12743.8 TO 12.7438 PRESSURE: 1604 -4304.6 -38.8559 -42.8492 -38.8559 -4306.53 71.4299 -42.8492 71.4299 -3768.69 GPRESSURE: 1604 -4302.54 -36.9585 -42.8093 -35.7192 -4309.21 70.7404 -46.5718 67.5361 -3761.09 ENERGY: 1604 3083.1221 3993.8305 5642.8279 12.1159 -107625.8363 4306.8080 0.0000 0.0000 0.0000 -90587.1318 0.0000 -90587.1318 -90587.1318 0.0000 -4126.6082 -4124.2770 373612.4489 -4126.6082 -4124.2770 PRESSURE: 1605 -4300.57 -40.1693 -41.1805 -40.1693 -4300.15 70.8229 -41.1805 70.8229 -3765.69 GPRESSURE: 1605 -4304.26 -37.4638 -42.6766 -36.8327 -4305.64 69.2311 -46.0704 66.4874 -3759.46 ENERGY: 1605 3081.7721 3995.3537 5642.6809 12.2530 -107630.4109 4308.5786 0.0000 0.0000 0.0000 -90589.7725 0.0000 -90589.7725 -90589.7725 0.0000 -4122.1352 -4123.1204 373612.4489 -4122.1352 -4123.1204 PRESSURE: 1606 -4295.32 -42.636 -37.9728 -42.636 -4290.27 69.5699 -37.9728 69.5699 -3762.47 GPRESSURE: 1606 -4307.85 -38.2801 -42.541 -38.8609 -4298.55 66.2142 -45.2073 64.4119 -3756.35 ENERGY: 1606 3083.2122 4000.1645 5642.4994 12.7064 -107639.6324 4312.5447 0.0000 0.0000 0.0000 -90588.5054 0.0000 -90588.5054 -90588.5054 0.0000 -4116.0203 -4120.9152 373612.4489 -4116.0203 -4120.9152 LINE MINIMIZER BRACKET: DX 0.00045809 0.000916181 DU -2.64066 1.26712 DUDX -8019.63 -3293.29 6169.42 PRESSURE: 1607 -4298.32 -41.0589 -40.0561 -41.0589 -4296.22 70.3711 -40.0561 70.3711 -3764.15 GPRESSURE: 1607 -4305.53 -37.7767 -42.6332 -37.5712 -4303.13 68.1504 -45.7733 65.7387 -3758.36 ENERGY: 1607 3081.6493 3996.7793 5642.6001 12.3853 -107633.6599 4309.9103 0.0000 0.0000 0.0000 -90590.3355 0.0000 -90590.3355 -90590.3355 0.0000 -4119.5646 -4122.3391 373612.4489 -4119.5646 -4122.3391 LINE MINIMIZER BRACKET: DX 0.000322608 0.000593573 DU -0.56301 1.83013 DUDX -3293.29 36.8671 6169.42 PRESSURE: 1608 -4298.53 -40.9742 -40.1671 -40.9742 -4296.58 70.4273 -40.1671 70.4273 -3764.25 GPRESSURE: 1608 -4305.41 -37.7492 -42.6357 -37.5026 -4303.36 68.2701 -45.8022 65.8245 -3758.44 ENERGY: 1608 3081.6308 3996.6236 5642.6073 12.3708 -107633.3214 4309.7740 0.0000 0.0000 0.0000 -90590.3148 0.0000 -90590.3148 -90590.3148 0.0000 -4119.7871 -4122.4026 373612.4489 -4119.7871 -4122.4026 LINE MINIMIZER BRACKET: DX 3.22608e-05 0.000593573 DU -0.0206998 1.83013 DUDX -296.222 36.8671 6169.42 PRESSURE: 1609 -4298.35 -41.0463 -40.0644 -41.0463 -4296.26 70.3801 -40.0644 70.3801 -3764.17 GPRESSURE: 1609 -4305.53 -37.7693 -42.6305 -37.5599 -4303.15 68.1655 -45.7733 65.7508 -3758.37 ENERGY: 1609 3081.6472 3996.7636 5642.6008 12.3839 -107633.6313 4309.8967 0.0000 0.0000 0.0000 -90590.3392 0.0000 -90590.3392 -90590.3392 0.0000 -4119.5921 -4122.3509 373612.4489 -4119.5921 -4122.3509 LINE MINIMIZER BRACKET: DX 2.90347e-05 3.22608e-06 DU -0.0243587 0.00365886 DUDX -296.222 3.55978 36.8671 LINE MINIMIZER REDUCING GRADIENT FROM 11304.7 TO 11.3047 PRESSURE: 1610 -4297.33 -40.7526 -40.142 -40.7526 -4296.13 71.9378 -40.142 71.9378 -3758 GPRESSURE: 1610 -4307.02 -39.0423 -41.6967 -38.4922 -4304.61 70.2013 -44.4404 67.6654 -3757.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 3079.2500 3997.6242 5642.4693 12.3182 -107637.9030 4311.5505 0.0000 0.0000 0.0000 -90594.6908 0.0000 -90594.6908 -90594.6908 0.0000 -4117.1538 -4123.2045 373612.4489 -4117.1538 -4123.2045 PRESSURE: 1611 -4297.18 -40.4691 -40.189 -40.4691 -4296.82 73.4839 -40.189 73.4839 -3752.63 GPRESSURE: 1611 -4308.6 -40.3201 -40.723 -39.4312 -4306.08 72.2369 -43.0705 69.5782 -3757.66 ENERGY: 1611 3078.1226 3999.0363 5642.3638 12.2877 -107642.1843 4313.3203 0.0000 0.0000 0.0000 -90597.0535 0.0000 -90597.0535 -90597.0535 0.0000 -4115.5427 -4124.1129 373612.4489 -4115.5427 -4124.1129 PRESSURE: 1612 -4299.73 -39.7683 -40.4273 -39.7683 -4300.9 76.599 -40.4273 76.599 -3744.34 GPRESSURE: 1612 -4312.21 -42.7462 -38.9052 -41.1705 -4309.34 76.354 -40.4783 73.4488 -3757.23 ENERGY: 1612 3079.6698 4003.5161 5642.2322 12.3313 -107650.9580 4317.2107 0.0000 0.0000 0.0000 -90595.9979 0.0000 -90595.9979 -90595.9979 0.0000 -4114.9888 -4126.2593 373612.4489 -4114.9888 -4126.2593 LINE MINIMIZER BRACKET: DX 0.000472379 0.000944758 DU -2.36275 1.05561 DUDX -7139.83 -2977.04 5347.78 PRESSURE: 1613 -4297.76 -40.2522 -40.2843 -40.2522 -4297.86 74.6212 -40.2843 74.6212 -3749.26 GPRESSURE: 1613 -4309.94 -41.24 -40.0729 -40.1047 -4307.2 73.7332 -42.1348 70.9878 -3757.49 ENERGY: 1613 3078.0990 4000.4095 5642.3036 12.2875 -107645.3719 4314.6803 0.0000 0.0000 0.0000 -90597.5919 0.0000 -90597.5919 -90597.5919 0.0000 -4114.9615 -4124.8731 373612.4489 -4114.9615 -4124.8731 LINE MINIMIZER BRACKET: DX 0.000343469 0.000601288 DU -0.538405 1.59401 DUDX -2977.04 49.4253 5347.78 PRESSURE: 1614 -4297.68 -40.2655 -40.286 -40.2655 -4297.74 74.5032 -40.286 74.5032 -3749.59 GPRESSURE: 1614 -4309.8 -41.14 -40.1487 -40.0295 -4307.09 73.5798 -42.2389 70.8431 -3757.51 ENERGY: 1614 3078.0712 4000.2591 5642.3090 12.2867 -107645.0584 4314.5415 0.0000 0.0000 0.0000 -90597.5909 0.0000 -90597.5909 -90597.5909 0.0000 -4115.0056 -4124.8014 373612.4489 -4115.0056 -4124.8014 LINE MINIMIZER BRACKET: DX 3.43469e-05 0.000601288 DU -0.0010546 1.59401 DUDX -253.213 49.4253 5347.78 PRESSURE: 1615 -4297.74 -40.2573 -40.2801 -40.2573 -4297.83 74.5819 -40.2801 74.5819 -3749.36 GPRESSURE: 1615 -4309.9 -41.2099 -40.0916 -40.0829 -4307.17 73.6827 -42.1619 70.9399 -3757.5 ENERGY: 1615 3078.0897 4000.3628 5642.3053 12.2873 -107645.2799 4314.6375 0.0000 0.0000 0.0000 -90597.5974 0.0000 -90597.5974 -90597.5974 0.0000 -4114.9795 -4124.8559 373612.4489 -4114.9795 -4124.8559 LINE MINIMIZER BRACKET: DX 2.37541e-05 1.05929e-05 DU -0.006535 0.0054804 DUDX -253.213 -43.9357 49.4253 PRESSURE: 1616 -4297.75 -40.2549 -40.2801 -40.2549 -4297.84 74.5849 -40.2801 74.5849 -3749.35 GPRESSURE: 1616 -4309.9 -41.2112 -40.0893 -40.0833 -4307.18 73.6869 -42.1588 70.9438 -3757.5 ENERGY: 1616 3078.0906 4000.3675 5642.3051 12.2873 -107645.2911 4314.6417 0.0000 0.0000 0.0000 -90597.5988 0.0000 -90597.5988 -90597.5988 0.0000 -4114.9796 -4124.8595 373612.4489 -4114.9796 -4124.8595 LINE MINIMIZER BRACKET: DX 1.05929e-06 9.5336e-06 DU -0.00142002 0.00690042 DUDX -43.9357 -34.6058 49.4253 PRESSURE: 1617 -4297.75 -40.2537 -40.2804 -40.2537 -4297.84 74.5878 -40.2804 74.5878 -3749.34 GPRESSURE: 1617 -4309.91 -41.2132 -40.0876 -40.0846 -4307.18 73.6906 -42.1563 70.9473 -3757.49 ENERGY: 1617 3078.0914 4000.3717 5642.3050 12.2873 -107645.2981 4314.6456 0.0000 0.0000 0.0000 -90597.5971 0.0000 -90597.5971 -90597.5971 0.0000 -4114.9767 -4124.8598 373612.4489 -4114.9767 -4124.8598 LINE MINIMIZER BRACKET: DX 1.05929e-06 9.5336e-07 DU -0.00142002 0.00172612 DUDX -43.9357 -34.6058 -26.2054 PRESSURE: 1618 -4297.75 -40.2549 -40.2801 -40.2549 -4297.84 74.5849 -40.2801 74.5849 -3749.35 GPRESSURE: 1618 -4309.9 -41.2112 -40.0893 -40.0833 -4307.18 73.6869 -42.1588 70.9438 -3757.5 ENERGY: 1618 3078.0906 4000.3675 5642.3051 12.2873 -107645.2911 4314.6417 0.0000 0.0000 0.0000 -90597.5988 0.0000 -90597.5988 -90597.5988 0.0000 -4114.9796 -4124.8595 373612.4489 -4114.9796 -4124.8595 LINE MINIMIZER REDUCING GRADIENT FROM 11683.2 TO 11.6832 PRESSURE: 1619 -4306.84 -39.9664 -40.5423 -39.9664 -4301.25 73.1626 -40.5423 73.1626 -3759.92 GPRESSURE: 1619 -4313.04 -41.2819 -38.9795 -40.2754 -4306.64 73.7223 -41.1909 70.4805 -3765.36 ENERGY: 1619 3077.7270 4001.4873 5642.1549 12.1459 -107652.0310 4316.6878 0.0000 0.0000 0.0000 -90601.8281 0.0000 -90601.8281 -90601.8281 0.0000 -4122.6713 -4128.3503 373612.4489 -4122.6713 -4128.3503 PRESSURE: 1620 -4316.79 -39.5833 -40.8229 -39.5833 -4305.45 71.7389 -40.8229 71.7389 -3771.48 GPRESSURE: 1620 -4316.28 -41.2831 -37.8894 -40.3895 -4306.14 73.7758 -40.2458 70.0318 -3773.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 3078.8656 4003.0729 5642.0388 12.0601 -107658.8031 4318.8430 0.0000 0.0000 0.0000 -90603.9227 0.0000 -90603.9227 -90603.9227 0.0000 -4131.2414 -4131.9721 373612.4489 -4131.2414 -4131.9721 PRESSURE: 1621 -4339.13 -38.8317 -41.2675 -38.8317 -4316.59 68.8156 -41.2675 68.8156 -3796.88 GPRESSURE: 1621 -4322.89 -41.3612 -35.6036 -40.6907 -4305.59 73.8419 -38.2474 69.1062 -3789.83 ENERGY: 1621 3085.6636 4007.6399 5641.9114 12.0583 -107672.2973 4323.4855 0.0000 0.0000 0.0000 -90601.5385 0.0000 -90601.5385 -90601.5385 0.0000 -4150.8644 -4139.4394 373612.4489 -4150.8644 -4139.4394 LINE MINIMIZER BRACKET: DX 0.000451228 0.000902457 DU -2.09452 2.38414 DUDX -6956.71 -2217.37 7300.76 PRESSURE: 1622 -4321.61 -39.4349 -40.9067 -39.4349 -4307.69 71.0495 -40.9067 71.0495 -3776.97 GPRESSURE: 1622 -4317.78 -41.3157 -37.3483 -40.4776 -4305.98 73.7619 -39.7732 69.7924 -3777.17 ENERGY: 1622 3079.8853 4003.9511 5641.9973 12.0396 -107661.8835 4319.8631 0.0000 0.0000 0.0000 -90604.1471 0.0000 -90604.1471 -90604.1471 0.0000 -4135.4228 -4133.6457 373612.4489 -4135.4228 -4133.6457 LINE MINIMIZER BRACKET: DX 0.000205907 0.00069655 DU -0.224435 2.60857 DUDX -2217.37 -50.6506 7300.76 PRESSURE: 1623 -4323.26 -39.3793 -40.962 -39.3793 -4308.45 70.8355 -40.962 70.8355 -3778.86 GPRESSURE: 1623 -4318.27 -41.3222 -37.1916 -40.5021 -4305.9 73.7768 -39.64 69.731 -3778.42 ENERGY: 1623 3080.3013 4004.2701 5641.9849 12.0354 -107662.9065 4320.2134 0.0000 0.0000 0.0000 -90604.1014 0.0000 -90604.1014 -90604.1014 0.0000 -4136.8573 -4134.1961 373612.4489 -4136.8573 -4134.1961 LINE MINIMIZER BRACKET: DX 0.000205907 6.9655e-05 DU -0.224435 0.0456863 DUDX -2217.37 -50.6506 683.028 PRESSURE: 1624 -4321.77 -39.4285 -40.9155 -39.4285 -4307.77 71.0262 -40.9155 71.0262 -3777.15 GPRESSURE: 1624 -4317.83 -41.3158 -37.336 -40.4793 -4305.98 73.7617 -39.7629 69.7841 -3777.29 ENERGY: 1624 3079.9253 4003.9825 5641.9961 12.0391 -107661.9861 4319.8980 0.0000 0.0000 0.0000 -90604.1451 0.0000 -90604.1451 -90604.1451 0.0000 -4135.5655 -4133.7009 373612.4489 -4135.5655 -4133.7009 LINE MINIMIZER BRACKET: DX 0.000205907 6.9655e-06 DU -0.224435 0.00201077 DUDX -2217.37 -50.6506 22.6591 PRESSURE: 1625 -4321.62 -39.4325 -40.9064 -39.4325 -4307.7 71.0491 -40.9064 71.0491 -3776.98 GPRESSURE: 1625 -4317.79 -41.314 -37.346 -40.476 -4305.98 73.7637 -39.771 69.7935 -3777.18 ENERGY: 1625 3079.8893 4003.9542 5641.9972 12.0396 -107661.8936 4319.8666 0.0000 0.0000 0.0000 -90604.1467 0.0000 -90604.1467 -90604.1467 0.0000 -4135.4368 -4133.6511 373612.4489 -4135.4368 -4133.6511 LINE MINIMIZER BRACKET: DX 0.000205907 6.9655e-07 DU -0.224435 0.000398115 DUDX -2217.37 -50.6506 -43.3177 PRESSURE: 1626 -4321.61 -39.4349 -40.9067 -39.4349 -4307.69 71.0495 -40.9067 71.0495 -3776.97 GPRESSURE: 1626 -4317.78 -41.3157 -37.3483 -40.4776 -4305.98 73.7619 -39.7732 69.7924 -3777.17 ENERGY: 1626 3079.8853 4003.9511 5641.9973 12.0396 -107661.8835 4319.8631 0.0000 0.0000 0.0000 -90604.1471 0.0000 -90604.1471 -90604.1471 0.0000 -4135.4228 -4133.6457 373612.4489 -4135.4228 -4133.6457 LINE MINIMIZER REDUCING GRADIENT FROM 12969.3 TO 12.9693 PRESSURE: 1627 -4326.87 -38.2494 -42.0851 -38.2494 -4315.58 68.9872 -42.0851 68.9872 -3776.74 GPRESSURE: 1627 -4318.63 -39.5453 -39.5445 -40.0533 -4310.65 73.3793 -42.2409 69.4181 -3774.45 ENERGY: 1627 3080.2950 4003.8978 5641.8194 11.9742 -107668.4630 4321.9238 0.0000 0.0000 0.0000 -90608.5529 0.0000 -90608.5529 -90608.5529 0.0000 -4139.7282 -4134.5743 373612.4489 -4139.7282 -4134.5743 PRESSURE: 1628 -4333.23 -37.1066 -43.2304 -37.1066 -4324.48 66.8421 -43.2304 66.8421 -3777.3 GPRESSURE: 1628 -4319.76 -37.8351 -41.7186 -39.6922 -4315.49 72.9195 -44.6856 68.9683 -3771.74 ENERGY: 1628 3082.0093 4004.3339 5641.6838 11.9667 -107675.1213 4324.0973 0.0000 0.0000 0.0000 -90611.0304 0.0000 -90611.0304 -90611.0304 0.0000 -4145.0050 -4135.6634 373612.4489 -4145.0050 -4135.6634 PRESSURE: 1629 -4348.7 -34.7236 -45.5255 -34.7236 -4345.11 62.5716 -45.5255 62.5716 -3781.45 GPRESSURE: 1629 -4322.3 -34.3703 -46.1119 -38.9192 -4325.47 72.039 -49.6305 68.1178 -3767.02 ENERGY: 1629 3089.3531 4006.6745 5641.5377 12.1240 -107688.6293 4328.7878 0.0000 0.0000 0.0000 -90610.1522 0.0000 -90610.1522 -90610.1522 0.0000 -4158.4224 -4138.2634 373612.4489 -4158.4224 -4138.2634 LINE MINIMIZER BRACKET: DX 0.000419965 0.000839929 DU -2.4775 0.87821 DUDX -8268.23 -3565.09 5851.85 PRESSURE: 1630 -4338.81 -36.1986 -44.1568 -36.1986 -4331.99 65.1888 -44.1568 65.1888 -3778.46 GPRESSURE: 1630 -4320.73 -36.4966 -43.4514 -39.4004 -4319.28 72.5752 -46.628 68.633 -3769.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 3084.2293 4005.0066 5641.6076 12.0004 -107680.3285 4325.8560 0.0000 0.0000 0.0000 -90611.6286 0.0000 -90611.6286 -90611.6286 0.0000 -4149.7556 -4136.6186 373612.4489 -4149.7556 -4136.6186 LINE MINIMIZER BRACKET: DX 0.000324728 0.000515202 DU -0.598167 1.47638 DUDX -3565.09 73.5882 5851.85 PRESSURE: 1631 -4338.22 -36.2707 -44.0657 -36.2707 -4331.21 65.3643 -44.0657 65.3643 -3778.31 GPRESSURE: 1631 -4320.62 -36.6115 -43.2792 -39.4104 -4318.89 72.6191 -46.4357 68.6771 -3770.02 ENERGY: 1631 3083.9722 4004.9262 5641.6141 11.9955 -107679.7973 4325.6770 0.0000 0.0000 0.0000 -90611.6123 0.0000 -90611.6123 -90611.6123 0.0000 -4149.2458 -4136.5103 373612.4489 -4149.2458 -4136.5103 LINE MINIMIZER BRACKET: DX 3.24728e-05 0.000515202 DU -0.016248 1.47638 DUDX -290.449 73.5882 5851.85 PRESSURE: 1632 -4338.75 -36.2025 -44.143 -36.2025 -4331.92 65.2092 -44.143 65.2092 -3778.45 GPRESSURE: 1632 -4320.72 -36.5051 -43.4298 -39.3982 -4319.25 72.5827 -46.604 68.6401 -3769.86 ENERGY: 1632 3084.2033 4004.9984 5641.6083 11.9999 -107680.2782 4325.8380 0.0000 0.0000 0.0000 -90611.6303 0.0000 -90611.6303 -90611.6303 0.0000 -4149.7073 -4136.6105 373612.4489 -4149.7073 -4136.6105 LINE MINIMIZER BRACKET: DX 2.92255e-05 3.24728e-06 DU -0.0179448 0.0016968 DUDX -290.449 37.1948 73.5882 PRESSURE: 1633 -4338.69 -36.2115 -44.1329 -36.2115 -4331.85 65.2224 -44.1329 65.2224 -3778.42 GPRESSURE: 1633 -4320.71 -36.5178 -43.4123 -39.4013 -4319.21 72.5841 -46.5854 68.6419 -3769.87 ENERGY: 1633 3084.1799 4004.9911 5641.6088 11.9994 -107680.2246 4325.8219 0.0000 0.0000 0.0000 -90611.6235 0.0000 -90611.6235 -90611.6235 0.0000 -4149.6553 -4136.5950 373612.4489 -4149.6553 -4136.5950 LINE MINIMIZER BRACKET: DX 2.92255e-06 3.24728e-06 DU -0.00680512 0.0016968 DUDX 4.37701 37.1948 73.5882 PRESSURE: 1634 -4338.75 -36.2025 -44.143 -36.2025 -4331.92 65.2092 -44.143 65.2092 -3778.45 GPRESSURE: 1634 -4320.72 -36.5051 -43.4298 -39.3982 -4319.25 72.5827 -46.604 68.6401 -3769.86 ENERGY: 1634 3084.2033 4004.9984 5641.6083 11.9999 -107680.2781 4325.8380 0.0000 0.0000 0.0000 -90611.6303 0.0000 -90611.6303 -90611.6303 0.0000 -4149.7073 -4136.6105 373612.4489 -4149.7073 -4136.6105 LINE MINIMIZER REDUCING GRADIENT FROM 13625.1 TO 13.6251 PRESSURE: 1635 -4330.71 -37.1649 -45.766 -37.1649 -4324.94 65.3784 -45.766 65.3784 -3776.14 GPRESSURE: 1635 -4315.88 -37.5731 -45.9329 -41.0336 -4312.44 72.4688 -48.5026 69.3438 -3768.73 ENERGY: 1635 3082.7396 4003.6858 5641.4988 12.0041 -107683.5289 4327.4105 0.0000 0.0000 0.0000 -90616.1902 0.0000 -90616.1902 -90616.1902 0.0000 -4143.9289 -4132.3482 373612.4489 -4143.9289 -4132.3482 PRESSURE: 1636 -4323.65 -38.1173 -47.2764 -38.1173 -4318.88 65.5411 -47.2764 65.5411 -3774.68 GPRESSURE: 1636 -4311.13 -38.6461 -48.3309 -42.6754 -4305.66 72.3647 -50.3002 70.0584 -3767.62 ENERGY: 1636 3082.5918 4002.8396 5641.4088 12.0263 -107686.8035 4329.1003 0.0000 0.0000 0.0000 -90618.8366 0.0000 -90618.8366 -90618.8366 0.0000 -4139.0686 -4128.1341 373612.4489 -4139.0686 -4128.1341 PRESSURE: 1637 -4312.38 -39.8152 -50.4477 -39.8152 -4309.52 65.9327 -50.4477 65.9327 -3774.13 GPRESSURE: 1637 -4301.74 -40.6445 -53.2964 -45.8028 -4292.23 72.2845 -54.0547 71.5869 -3765.29 ENERGY: 1637 3086.2507 4002.5455 5641.2873 12.1251 -107693.3391 4332.8383 0.0000 0.0000 0.0000 -90618.2921 0.0000 -90618.2921 -90618.2921 0.0000 -4132.0117 -4119.7517 373612.4489 -4132.0117 -4119.7517 LINE MINIMIZER BRACKET: DX 0.000402205 0.00080441 DU -2.64646 0.544505 DUDX -8908.54 -4185.26 5289.37 PRESSURE: 1638 -4318.26 -38.8407 -48.6309 -38.8407 -4314.33 65.7252 -48.6309 65.7252 -3774.03 GPRESSURE: 1638 -4307 -39.485 -50.4534 -44.0072 -4299.79 72.3362 -51.8995 70.7253 -3766.61 ENERGY: 1638 3083.5195 4002.4846 5641.3470 12.0600 -107689.5647 4330.6500 0.0000 0.0000 0.0000 -90619.5035 0.0000 -90619.5035 -90619.5035 0.0000 -4135.5405 -4124.4636 373612.4489 -4135.5405 -4124.4636 LINE MINIMIZER BRACKET: DX 0.000346211 0.000458199 DU -0.666908 1.21141 DUDX -4185.26 -112.167 5289.37 PRESSURE: 1639 -4317.61 -38.9458 -48.8106 -38.9458 -4313.76 65.7627 -48.8106 65.7627 -3774 GPRESSURE: 1639 -4306.45 -39.6062 -50.7358 -44.1936 -4299 72.347 -52.1127 70.8289 -3766.48 ENERGY: 1639 3083.7155 4002.4634 5641.3399 12.0654 -107689.9285 4330.8618 0.0000 0.0000 0.0000 -90619.4823 0.0000 -90619.4823 -90619.4823 0.0000 -4135.1215 -4123.9773 373612.4489 -4135.1215 -4123.9773 LINE MINIMIZER BRACKET: DX 0.000346211 4.58199e-05 DU -0.666908 0.0211969 DUDX -4185.26 -112.167 427.342 PRESSURE: 1640 -4318.2 -38.8459 -48.6483 -38.8459 -4314.26 65.7327 -48.6483 65.7327 -3774.03 GPRESSURE: 1640 -4306.95 -39.4913 -50.4809 -44.0207 -4299.7 72.3414 -51.92 70.7393 -3766.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 3083.5384 4002.4822 5641.3463 12.0605 -107689.6010 4330.6711 0.0000 0.0000 0.0000 -90619.5025 0.0000 -90619.5025 -90619.5025 0.0000 -4135.4981 -4124.4154 373612.4489 -4135.4981 -4124.4154 LINE MINIMIZER BRACKET: DX 0.000346211 4.58199e-06 DU -0.666908 0.00101954 DUDX -4185.26 -112.167 -58.1885 PRESSURE: 1641 -4318.26 -38.8407 -48.6309 -38.8407 -4314.33 65.7252 -48.6309 65.7252 -3774.03 GPRESSURE: 1641 -4307 -39.485 -50.4534 -44.0072 -4299.79 72.3362 -51.8995 70.7253 -3766.61 ENERGY: 1641 3083.5195 4002.4846 5641.3470 12.0600 -107689.5647 4330.6500 0.0000 0.0000 0.0000 -90619.5035 0.0000 -90619.5035 -90619.5035 0.0000 -4135.5405 -4124.4636 373612.4489 -4135.5405 -4124.4636 LINE MINIMIZER REDUCING GRADIENT FROM 11997.3 TO 11.9973 PRESSURE: 1642 -4310.67 -37.4809 -49.7094 -37.4809 -4308.98 66.7367 -49.7094 66.7367 -3768.12 GPRESSURE: 1642 -4303.96 -39.3117 -50.514 -43.394 -4297.76 71.8769 -51.1767 70.9482 -3765.17 ENERGY: 1642 3081.7464 4000.6222 5641.1972 11.9985 -107691.4335 4332.2221 0.0000 0.0000 0.0000 -90623.6471 0.0000 -90623.6471 -90623.6471 0.0000 -4129.2567 -4122.2962 373612.4489 -4129.2567 -4122.2962 PRESSURE: 1643 -4304.03 -36.1952 -50.7457 -36.1952 -4304.52 67.7142 -50.7457 67.7142 -3763.09 GPRESSURE: 1643 -4301.12 -39.2347 -50.5456 -42.8701 -4295.86 71.3895 -50.419 71.1374 -3763.92 ENERGY: 1643 3081.1909 3999.1640 5641.0758 11.9835 -107693.4211 4333.8936 0.0000 0.0000 0.0000 -90626.1133 0.0000 -90626.1133 -90626.1133 0.0000 -4123.8821 -4120.2987 373612.4489 -4123.8821 -4120.2987 PRESSURE: 1644 -4292.96 -33.5545 -52.62 -33.5545 -4298.01 69.7889 -52.62 69.7889 -3755.51 GPRESSURE: 1644 -4295.39 -39.0778 -50.4556 -41.806 -4292.17 70.5475 -48.7581 71.6502 -3761.78 ENERGY: 1644 3083.7370 3997.4610 5640.9185 12.0933 -107697.4008 4337.5414 0.0000 0.0000 0.0000 -90625.6497 0.0000 -90625.6497 -90625.6497 0.0000 -4115.4931 -4116.4469 373612.4489 -4115.4931 -4116.4469 LINE MINIMIZER BRACKET: DX 0.000422539 0.000845078 DU -2.46615 0.463593 DUDX -7823.49 -3642.92 4741.35 PRESSURE: 1645 -4298.86 -35.0145 -51.6193 -35.0145 -4301.23 68.6155 -51.6193 68.6155 -3759.42 GPRESSURE: 1645 -4298.64 -39.126 -50.5565 -42.3666 -4294.16 71.0192 -49.7483 71.3595 -3762.96 ENERGY: 1645 3081.6978 3998.2251 5640.9935 12.0083 -107695.1341 4335.4283 0.0000 0.0000 0.0000 -90626.7810 0.0000 -90626.7810 -90626.7810 0.0000 -4119.8341 -4118.5854 373612.4489 -4119.8341 -4118.5854 LINE MINIMIZER BRACKET: DX 0.000367237 0.000477841 DU -0.667767 1.13136 DUDX -3642.92 -3.64979 4741.35 LINE MINIMIZER REDUCING GRADIENT FROM 14260.1 TO 14.2601 PRESSURE: 1646 -4293.1 -38.1412 -51.961 -38.1412 -4298.19 72.6865 -51.961 72.6865 -3751.4 GPRESSURE: 1646 -4292.58 -42.5444 -50.3565 -45.3701 -4293.54 75.0078 -48.9185 75.8405 -3756.21 ENERGY: 1646 3081.5278 3996.7324 5640.8046 12.0194 -107699.3291 4337.0854 0.0000 0.0000 0.0000 -90631.1595 0.0000 -90631.1595 -90631.1595 0.0000 -4114.2290 -4114.1112 373612.4489 -4114.2290 -4114.1112 PRESSURE: 1647 -4288.28 -41.2025 -52.3597 -41.2025 -4296.01 76.7415 -52.3597 76.7415 -3744.31 GPRESSURE: 1647 -4286.6 -45.9311 -50.2181 -48.3333 -4292.93 78.9915 -48.1525 80.3153 -3749.6 ENERGY: 1647 3082.7721 3995.7138 5640.6473 12.0760 -107703.5227 4338.8542 0.0000 0.0000 0.0000 -90633.4594 0.0000 -90633.4594 -90633.4594 0.0000 -4109.5327 -4109.7136 373612.4489 -4109.5327 -4109.7136 PRESSURE: 1648 -4281.67 -47.2413 -52.8492 -47.2413 -4294.61 84.9833 -52.8492 84.9833 -3732.68 GPRESSURE: 1648 -4275.16 -52.7239 -49.6705 -54.2567 -4292.13 87.1277 -46.3646 89.419 -3736.55 ENERGY: 1648 3089.5097 3995.1001 5640.4268 12.3232 -107712.0258 4342.7366 0.0000 0.0000 0.0000 -90631.9294 0.0000 -90631.9294 -90631.9294 0.0000 -4102.9842 -4101.2795 373612.4489 -4102.9842 -4101.2795 LINE MINIMIZER BRACKET: DX 0.000377346 0.000754691 DU -2.29987 1.53001 DUDX -8854.83 -3440.95 7418.86 PRESSURE: 1649 -4285.76 -43.1072 -52.4918 -43.1072 -4295.14 79.3357 -52.4918 79.3357 -3740.27 GPRESSURE: 1649 -4282.93 -48.0619 -50.0159 -50.1907 -4292.62 81.5491 -47.5582 83.1776 -3745.46 ENERGY: 1649 3084.2806 3995.3161 5640.5644 12.1346 -107706.1767 4340.0256 0.0000 0.0000 0.0000 -90633.8555 0.0000 -90633.8555 -90633.8555 0.0000 -4107.0589 -4107.0038 373612.4489 -4107.0589 -4107.0038 LINE MINIMIZER BRACKET: DX 0.000237447 0.000517244 DU -0.396063 1.92607 DUDX -3440.95 -29.3761 7418.86 PRESSURE: 1650 -4285.25 -43.5314 -52.5418 -43.5314 -4294.99 79.8986 -52.5418 79.8986 -3739.43 GPRESSURE: 1650 -4282.13 -48.5373 -49.9957 -50.6055 -4292.55 82.1052 -47.4511 83.7989 -3744.55 TIMING: 1650 CPU: 272.224, 0.160479/step Wall: 272.224, 0.160479/step, 0.104757 hours remaining, 2588.832031 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 3084.6837 3995.2543 5640.5480 12.1497 -107706.7459 4340.2868 0.0000 0.0000 0.0000 -90633.8235 0.0000 -90633.8235 -90633.8235 0.0000 -4106.5586 -4106.4087 373612.4489 -4106.5586 -4106.4087 LINE MINIMIZER BRACKET: DX 0.000237447 5.17244e-05 DU -0.396063 0.032004 DUDX -3440.95 -29.3761 714.399 PRESSURE: 1651 -4285.71 -43.1494 -52.4978 -43.1494 -4295.13 79.3864 -52.4978 79.3864 -3740.19 GPRESSURE: 1651 -4282.85 -48.109 -50.0146 -50.232 -4292.61 81.5992 -47.5483 83.2342 -3745.37 ENERGY: 1651 3084.3198 3995.3095 5640.5627 12.1361 -107706.2364 4340.0516 0.0000 0.0000 0.0000 -90633.8568 0.0000 -90633.8568 -90633.8568 0.0000 -4107.0111 -4106.9471 373612.4489 -4107.0111 -4106.9471 LINE MINIMIZER BRACKET: DX 5.17244e-06 4.6552e-05 DU -0.00138201 0.033386 DUDX -29.3761 45.0002 714.399 PRESSURE: 1652 -4285.72 -43.1438 -52.4972 -43.1438 -4295.12 79.3835 -52.4972 79.3835 -3740.2 GPRESSURE: 1652 -4282.86 -48.1028 -50.0148 -50.2265 -4292.61 81.5962 -47.5493 83.2307 -3745.38 ENERGY: 1652 3084.3158 3995.3101 5640.5629 12.1359 -107706.2272 4340.0490 0.0000 0.0000 0.0000 -90633.8535 0.0000 -90633.8535 -90633.8535 0.0000 -4107.0124 -4106.9493 373612.4489 -4107.0124 -4106.9493 LINE MINIMIZER BRACKET: DX 5.17244e-07 4.6552e-05 DU -0.00338528 0.033386 DUDX 37.5682 45.0002 714.399 PRESSURE: 1653 -4285.71 -43.1494 -52.4978 -43.1494 -4295.13 79.3864 -52.4978 79.3864 -3740.19 GPRESSURE: 1653 -4282.85 -48.109 -50.0146 -50.232 -4292.61 81.5992 -47.5483 83.2342 -3745.37 ENERGY: 1653 3084.3198 3995.3095 5640.5627 12.1361 -107706.2364 4340.0516 0.0000 0.0000 0.0000 -90633.8568 0.0000 -90633.8568 -90633.8568 0.0000 -4107.0111 -4106.9471 373612.4489 -4107.0111 -4106.9471 LINE MINIMIZER REDUCING GRADIENT FROM 12945.9 TO 12.9459 PRESSURE: 1654 -4289.15 -43.9133 -50.6337 -43.9133 -4291.51 77.357 -50.6337 77.357 -3748.59 GPRESSURE: 1654 -4285.09 -47.8979 -48.2349 -49.6588 -4288.48 80.1146 -45.6671 81.1991 -3748.35 ENERGY: 1654 3084.9221 3994.7331 5640.3662 12.1404 -107711.7617 4341.6064 0.0000 0.0000 0.0000 -90637.9935 0.0000 -90637.9935 -90637.9935 0.0000 -4109.7532 -4107.3034 373612.4489 -4109.7532 -4107.3034 PRESSURE: 1655 -4293.56 -44.6357 -48.7287 -44.6357 -4288.68 75.3247 -48.7287 75.3247 -3757.89 GPRESSURE: 1655 -4287.51 -47.6679 -46.434 -49.0608 -4284.31 78.6253 -43.7593 79.1511 -3751.49 ENERGY: 1655 3086.8411 3994.5855 5640.1894 12.1601 -107717.3524 4343.2670 0.0000 0.0000 0.0000 -90640.3093 0.0000 -90640.3093 -90640.3093 0.0000 -4113.3776 -4107.7698 373612.4489 -4113.3776 -4107.7698 PRESSURE: 1656 -4304.67 -46.1592 -44.7375 -46.1592 -4285.8 71.2598 -44.7375 71.2598 -3778.86 GPRESSURE: 1656 -4292.31 -47.3383 -42.7116 -47.9916 -4276.37 75.6175 -39.8241 75.0211 -3757.97 ENERGY: 1656 3094.6381 3995.5758 5639.8953 12.2456 -107728.5783 4346.9146 0.0000 0.0000 0.0000 -90639.3089 0.0000 -90639.3089 -90639.3089 0.0000 -4123.1104 -4108.8838 373612.4489 -4123.1104 -4108.8838 LINE MINIMIZER BRACKET: DX 0.000390765 0.000781529 DU -2.31579 1.00037 DUDX -8209.34 -3461.61 6072.03 PRESSURE: 1657 -4297.18 -45.1738 -47.314 -45.1738 -4287.21 73.8611 -47.314 73.8611 -3765.16 GPRESSURE: 1657 -4289.18 -47.5198 -45.1066 -48.6459 -4281.36 77.5502 -42.3582 77.6698 -3753.81 ENERGY: 1657 3089.0747 3994.7484 5640.0728 12.1842 -107721.4116 4344.5474 0.0000 0.0000 0.0000 -90640.7841 0.0000 -90640.7841 -90640.7841 0.0000 -4116.5141 -4108.1160 373612.4489 -4116.5141 -4108.1160 LINE MINIMIZER BRACKET: DX 0.000285276 0.000496253 DU -0.47483 1.4752 DUDX -3461.61 12.0252 6072.03 LINE MINIMIZER REDUCING GRADIENT FROM 12321.8 TO 12.3218 PRESSURE: 1658 -4292.29 -45.3693 -47.1209 -45.3693 -4286.83 75.3214 -47.1209 75.3214 -3764.02 GPRESSURE: 1658 -4287.4 -47.0099 -45.581 -47.6362 -4282 77.821 -43.2268 77.1419 -3753.79 ENERGY: 1658 3088.2584 3994.0462 5639.8444 12.1166 -107724.8394 4345.6571 0.0000 0.0000 0.0000 -90644.9168 0.0000 -90644.9168 -90644.9168 0.0000 -4114.3785 -4107.7303 373612.4489 -4114.3785 -4107.7303 PRESSURE: 1659 -4288.16 -45.5945 -46.8716 -45.5945 -4287.29 76.7472 -46.8716 76.7472 -3763.67 GPRESSURE: 1659 -4285.67 -46.545 -45.9944 -46.6758 -4282.74 78.0674 -44.0436 76.5846 -3753.88 ENERGY: 1659 3088.3948 3993.7310 5639.6391 12.0865 -107728.3198 4346.8633 0.0000 0.0000 0.0000 -90647.6050 0.0000 -90647.6050 -90647.6050 0.0000 -4113.0425 -4107.4295 373612.4489 -4113.0425 -4107.4295 LDB: ============= START OF LOAD BALANCING ============== 301.298 LDB: ============== END OF LOAD BALANCING =============== 301.298 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 301.299 PRESSURE: 1660 -4282.04 -45.9037 -46.3528 -45.9037 -4290.4 79.844 -46.3528 79.844 -3765.27 GPRESSURE: 1660 -4282.16 -45.541 -46.7923 -44.6757 -4284.22 78.799 -45.6618 75.7239 -3754.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 3091.5212 3994.2617 5639.2986 12.1393 -107735.2523 4349.5731 0.0000 0.0000 0.0000 -90648.4584 0.0000 -90648.4584 -90648.4584 0.0000 -4112.5713 -4106.8876 373612.4489 -4112.5713 -4106.8876 PRESSURE: 1661 -4279.07 -46.1739 -45.0643 -46.1739 -4306 86.2506 -45.0643 86.2506 -3777.52 GPRESSURE: 1661 -4275.73 -43.465 -48.1398 -40.5933 -4287.82 80.4812 -48.6939 74.2347 -3755.88 ENERGY: 1661 3109.1830 3999.9677 5638.9000 12.6968 -107749.4607 4356.2424 0.0000 0.0000 0.0000 -90632.4708 0.0000 -90632.4708 -90632.4708 0.0000 -4120.8617 -4106.4795 373612.4489 -4120.8617 -4106.4795 LINE MINIMIZER BRACKET: DX 0.000784618 0.00156924 DU -0.85339 15.9876 DUDX -4844.78 2645.78 17716.2 PRESSURE: 1662 -4283.87 -45.8395 -46.559 -45.8395 -4288.91 78.7629 -46.559 78.7629 -3764.36 GPRESSURE: 1662 -4283.39 -45.9356 -46.5329 -45.4225 -4283.64 78.5545 -45.1116 76.0424 -3754.11 ENERGY: 1662 3089.9784 3993.8966 5639.4085 12.1034 -107732.7768 4348.5669 0.0000 0.0000 0.0000 -90648.8230 0.0000 -90648.8230 -90648.8230 0.0000 -4112.3791 -4107.0455 373612.4489 -4112.3791 -4107.0455 LINE MINIMIZER BRACKET: DX 0.0005066 0.000278019 DU -1.21802 0.36463 DUDX -4844.78 -10.5477 2645.78 LINE MINIMIZER REDUCING GRADIENT FROM 12427.4 TO 12.4274 PRESSURE: 1663 -4287.23 -46.1313 -43.4448 -46.1313 -4283.49 79.3846 -43.4448 79.3846 -3758.79 GPRESSURE: 1663 -4288.91 -46.7917 -46.5255 -44.8433 -4285.39 77.635 -45.7453 73.5457 -3760.86 ENERGY: 1663 3086.0877 3994.7651 5639.0825 12.1465 -107737.6080 4350.3335 0.0000 0.0000 0.0000 -90655.1927 0.0000 -90655.1927 -90655.1927 0.0000 -4109.8369 -4111.7208 373612.4489 -4109.8369 -4111.7208 PRESSURE: 1664 -4293.57 -46.331 -40.2271 -46.331 -4281.33 80.0252 -40.2271 80.0252 -3756.18 GPRESSURE: 1664 -4294.45 -47.6219 -46.4352 -44.2495 -4287.48 76.7444 -46.3104 71.0647 -3767.76 ENERGY: 1664 3086.4785 3997.1661 5638.8643 12.3415 -107742.4623 4352.5083 0.0000 0.0000 0.0000 -90655.1036 0.0000 -90655.1036 -90655.1036 0.0000 -4110.3583 -4116.5652 373612.4489 -4110.3583 -4116.5652 LINE MINIMIZER BRACKET: DX 0.000766715 0.000766715 DU -6.3697 0.0890938 DUDX -12427.4 -4133.24 4170.4 PRESSURE: 1665 -4289.96 -46.231 -41.8982 -46.231 -4281.99 79.6818 -41.8982 79.6818 -3757.17 GPRESSURE: 1665 -4291.63 -47.1899 -46.4987 -44.5459 -4286.33 77.1872 -46.0365 72.3272 -3764.22 ENERGY: 1665 3085.7434 3995.7415 5638.9629 12.2224 -107739.9664 4351.3392 0.0000 0.0000 0.0000 -90655.9570 0.0000 -90655.9570 -90655.9570 0.0000 -4109.7091 -4114.0582 373612.4489 -4109.7091 -4114.0582 LINE MINIMIZER BRACKET: DX 0.000372874 0.00039384 DU -0.764252 0.853345 DUDX -4133.24 -96.524 4170.4 PRESSURE: 1666 -4290.29 -46.266 -41.7224 -46.266 -4281.88 79.7272 -41.7224 79.7272 -3757.04 GPRESSURE: 1666 -4291.9 -47.2564 -46.4827 -44.5396 -4286.44 77.1527 -46.0537 72.2119 -3764.57 ENERGY: 1666 3085.7661 3995.8658 5638.9517 12.2325 -107740.2144 4351.4511 0.0000 0.0000 0.0000 -90655.9471 0.0000 -90655.9471 -90655.9471 0.0000 -4109.7364 -4114.3044 373612.4489 -4109.7364 -4114.3044 LINE MINIMIZER BRACKET: DX 0.000372874 3.9384e-05 DU -0.764252 0.00987329 DUDX -4133.24 -96.524 330.261 PRESSURE: 1667 -4290.02 -46.2364 -41.8771 -46.2364 -4281.97 79.6862 -41.8771 79.6862 -3757.15 GPRESSURE: 1667 -4291.68 -47.1998 -46.4999 -44.5456 -4286.34 77.1807 -46.0419 72.3089 -3764.26 ENERGY: 1667 3085.7459 3995.7586 5638.9613 12.2238 -107740.0019 4351.3547 0.0000 0.0000 0.0000 -90655.9577 0.0000 -90655.9577 -90655.9577 0.0000 -4109.7135 -4114.0937 373612.4489 -4109.7135 -4114.0937 LINE MINIMIZER BRACKET: DX 5.47426e-06 3.39098e-05 DU -0.000689985 0.0105633 DUDX -96.524 -37.1296 330.261 PRESSURE: 1668 -4290.05 -46.2368 -41.8533 -46.2368 -4281.97 79.6882 -41.8533 79.6882 -3757.14 GPRESSURE: 1668 -4291.7 -47.2029 -46.4901 -44.5428 -4286.35 77.1759 -46.0349 72.2972 -3764.29 ENERGY: 1668 3085.7475 3995.7692 5638.9603 12.2246 -107740.0247 4351.3643 0.0000 0.0000 0.0000 -90655.9587 0.0000 -90655.9587 -90655.9587 0.0000 -4109.7171 -4114.1164 373612.4489 -4109.7171 -4114.1164 LINE MINIMIZER BRACKET: DX 3.39098e-06 3.05188e-05 DU -0.00103466 0.0115979 DUDX -37.1296 -0.322112 330.261 LINE MINIMIZER REDUCING GRADIENT FROM 11732.6 TO 11.7326 PRESSURE: 1669 -4291.71 -44.9645 -41.5651 -44.9645 -4287.47 76.7134 -41.5651 76.7134 -3764.7 GPRESSURE: 1669 -4290.41 -46.698 -46.1999 -42.8185 -4289.41 75.1076 -46.488 70.0651 -3768.5 ENERGY: 1669 3084.1550 3997.0186 5638.8029 12.2227 -107744.0214 4352.0229 0.0000 0.0000 0.0000 -90659.7993 0.0000 -90659.7993 -90659.7993 0.0000 -4114.6285 -4116.1064 373612.4489 -4114.6285 -4116.1064 PRESSURE: 1670 -4294.23 -43.6906 -41.2766 -43.6906 -4293.65 73.7664 -41.2766 73.7664 -3772.98 GPRESSURE: 1670 -4289.3 -46.1993 -45.9099 -41.1015 -4292.45 73.0775 -46.9459 67.8718 -3772.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 3083.5235 3998.5758 5638.6638 12.2369 -107748.0657 4352.7743 0.0000 0.0000 0.0000 -90662.2915 0.0000 -90662.2915 -90662.2915 0.0000 -4120.2895 -4118.1698 373612.4489 -4120.2895 -4118.1698 PRESSURE: 1671 -4301.41 -41.0741 -40.6351 -41.0741 -4308.36 67.7438 -40.6351 67.7438 -3791.73 GPRESSURE: 1671 -4287.16 -45.1457 -45.2797 -37.6087 -4298.83 68.9118 -47.805 63.3666 -3781.45 ENERGY: 1671 3085.1485 4002.6127 5638.4402 12.3141 -107756.2788 4354.5618 0.0000 0.0000 0.0000 -90663.2015 0.0000 -90663.2015 -90663.2015 0.0000 -4133.8367 -4122.4815 373612.4489 -4133.8367 -4122.4815 PRESSURE: 1672 -4324.33 -35.4549 -39.0903 -35.4549 -4346.83 55.7428 -39.0903 55.7428 -3837.64 GPRESSURE: 1672 -4283.19 -42.7496 -43.7781 -30.3434 -4312.43 60.6986 -49.3253 54.4359 -3799.21 ENERGY: 1672 3099.9980 4014.3728 5638.2130 12.6660 -107773.0072 4359.3258 0.0000 0.0000 0.0000 -90648.4316 0.0000 -90648.4316 -90648.4316 0.0000 -4169.5990 -4131.6080 373612.4489 -4169.5990 -4131.6080 LINE MINIMIZER BRACKET: DX 0.00077471 0.00154942 DU -0.91004 14.7699 DUDX -4663.32 2435.95 16760.6 PRESSURE: 1673 -4298.67 -41.9499 -40.8375 -41.9499 -4303.13 69.7926 -40.8375 69.7926 -3785.07 GPRESSURE: 1673 -4287.87 -45.4902 -45.4804 -38.7747 -4296.72 70.3311 -47.4986 64.9038 -3778.48 ENERGY: 1673 3084.1695 4001.1135 5638.5074 12.2807 -107753.5136 4353.9158 0.0000 0.0000 0.0000 -90663.5267 0.0000 -90663.5267 -90663.5267 0.0000 -4128.9604 -4121.0237 373612.4489 -4128.9604 -4121.0237 LINE MINIMIZER BRACKET: DX 0.000513377 0.000261333 DU -1.2352 0.325161 DUDX -4663.32 37.4019 2435.95 PRESSURE: 1674 -4298.17 -42.1226 -40.8724 -42.1226 -4302.13 70.1815 -40.8724 70.1815 -3783.81 GPRESSURE: 1674 -4288.01 -45.56 -45.5135 -39.0065 -4296.29 70.5969 -47.4332 65.1911 -3777.9 ENERGY: 1674 3084.0288 4000.8354 5638.5216 12.2751 -107752.9658 4353.7941 0.0000 0.0000 0.0000 -90663.5108 0.0000 -90663.5108 -90663.5108 0.0000 -4128.0349 -4120.7339 373612.4489 -4128.0349 -4120.7339 LINE MINIMIZER BRACKET: DX 5.13377e-05 0.000261333 DU -0.0158665 0.325161 DUDX -433.338 37.4019 2435.95 PRESSURE: 1675 -4298.62 -41.9643 -40.8388 -41.9643 -4303.04 69.8356 -40.8388 69.8356 -3784.95 GPRESSURE: 1675 -4287.89 -45.4939 -45.4814 -38.7955 -4296.68 70.3615 -47.4901 64.9361 -3778.42 ENERGY: 1675 3084.1547 4001.0854 5638.5088 12.2801 -107753.4605 4353.9036 0.0000 0.0000 0.0000 -90663.5279 0.0000 -90663.5279 -90663.5279 0.0000 -4128.8690 -4120.9964 373612.4489 -4128.8690 -4120.9964 LINE MINIMIZER BRACKET: DX 4.6204e-05 5.13377e-06 DU -0.0170759 0.00120937 DUDX -433.338 -9.68703 37.4019 LINE MINIMIZER REDUCING GRADIENT FROM 13197.7 TO 13.1977 PRESSURE: 1676 -4310.04 -48.8829 -40.2999 -48.8829 -4306.42 69.4767 -40.2999 69.4767 -3781.91 GPRESSURE: 1676 -4292.48 -51.2302 -42.7666 -44.8695 -4288.07 74.046 -45.5197 68.2189 -3768.51 ENERGY: 1676 3085.1605 4003.7167 5638.2191 11.9840 -107763.5741 4355.0030 0.0000 0.0000 0.0000 -90669.4908 0.0000 -90669.4908 -90669.4908 0.0000 -4132.7880 -4116.3568 373612.4489 -4132.7880 -4116.3568 PRESSURE: 1677 -4324.87 -55.71 -39.7878 -55.71 -4313.15 69.1218 -39.7878 69.1218 -3782.05 GPRESSURE: 1677 -4297.45 -56.8791 -40.0457 -50.8597 -4279.8 77.7232 -43.5496 71.4918 -3758.94 ENERGY: 1677 3091.1907 4007.9317 5638.0217 11.8256 -107773.7531 4356.5282 0.0000 0.0000 0.0000 -90668.2551 0.0000 -90668.2551 -90668.2551 0.0000 -4140.0225 -4112.0624 373612.4489 -4140.0225 -4112.0624 LINE MINIMIZER BRACKET: DX 0.000717987 0.000717987 DU -5.96288 1.23566 DUDX -13197.7 -3259.19 6707.27 PRESSURE: 1678 -4314.53 -51.1223 -40.1838 -51.1223 -4308.25 69.3395 -40.1838 69.3395 -3781.65 GPRESSURE: 1678 -4294.08 -53.0823 -41.9324 -46.8319 -4285.33 75.2309 -44.9282 69.2682 -3765.4 ENERGY: 1678 3086.5801 4004.9216 5638.1444 11.9172 -107766.9184 4355.4545 0.0000 0.0000 0.0000 -90669.9005 0.0000 -90669.9005 -90669.9005 0.0000 -4134.8122 -4114.9352 373612.4489 -4134.8122 -4114.9352 LINE MINIMIZER BRACKET: DX 0.000234936 0.000483051 DU -0.40977 1.64543 DUDX -3259.19 -1.52318 6707.27 LINE MINIMIZER REDUCING GRADIENT FROM 11384.4 TO 11.3844 PRESSURE: 1679 -4311.47 -48.9126 -42.0543 -48.9126 -4308.1 69.2932 -42.0543 69.2932 -3781.51 GPRESSURE: 1679 -4293.77 -49.9196 -43.6979 -44.6984 -4288.52 76.0249 -45.9104 69.857 -3770.09 ENERGY: 1679 3085.5657 4005.0243 5638.0468 11.8138 -107769.8148 4355.9088 0.0000 0.0000 0.0000 -90673.4555 0.0000 -90673.4555 -90673.4555 0.0000 -4133.6917 -4117.4630 373612.4489 -4133.6917 -4117.4630 LDB: ============= START OF LOAD BALANCING ============== 304.447 LDB: Largest compute 13 load 0.104020 is 3.9% of average load 2.679195 LDB: Average compute 0.011003 is 0.4% of average load 2.679195 LDB: TIME 304.451 LOAD: AVG 2.6792 MAX 2.77373 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 None MEM: 2589.13 MB LDB: TIME 304.454 LOAD: AVG 2.6792 MAX 2.77373 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2589.13 MB LDB: TIME 304.457 LOAD: AVG 2.6792 MAX 2.71389 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2589.13 MB LDB: ============== END OF LOAD BALANCING =============== 304.457 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 304.458 PRESSURE: 1680 -4309.14 -46.7073 -43.8445 -46.7073 -4308.79 69.2938 -43.8445 69.2938 -3782.18 GPRESSURE: 1680 -4293.53 -46.7618 -45.3851 -42.5833 -4291.91 76.8773 -46.8171 70.4961 -3774.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 3085.6054 4005.4583 5637.9828 11.7631 -107772.7912 4356.4451 0.0000 0.0000 0.0000 -90675.5365 0.0000 -90675.5365 -90675.5365 0.0000 -4133.3704 -4120.1355 373612.4489 -4133.3704 -4120.1355 PRESSURE: 1681 -4306.61 -42.2761 -47.4355 -42.2761 -4312.24 69.1999 -47.4355 69.1999 -3785.59 GPRESSURE: 1681 -4293.2 -40.4598 -48.7811 -38.348 -4298.8 78.4974 -48.6683 71.6861 -3784.79 ENERGY: 1681 3088.8517 4007.3203 5637.9536 11.8201 -107778.6846 4357.7692 0.0000 0.0000 0.0000 -90674.9697 0.0000 -90674.9697 -90674.9697 0.0000 -4134.8119 -4125.5977 373612.4489 -4134.8119 -4125.5977 LINE MINIMIZER BRACKET: DX 0.000381096 0.000762192 DU -2.08096 0.566749 DUDX -7380.93 -3373.05 4660.58 PRESSURE: 1682 -4307.7 -44.9129 -45.3237 -44.9129 -4309.86 69.2724 -45.3237 69.2724 -3783.24 GPRESSURE: 1682 -4293.31 -44.1992 -46.7845 -40.8633 -4294.71 77.5577 -47.5783 71.0012 -3778.97 ENERGY: 1682 3086.4244 4006.0610 5637.9550 11.7609 -107775.1904 4356.9466 0.0000 0.0000 0.0000 -90676.0425 0.0000 -90676.0425 -90676.0425 0.0000 -4133.5996 -4122.3290 373612.4489 -4133.5996 -4122.3290 LINE MINIMIZER BRACKET: DX 0.000312259 0.000449933 DU -0.506031 1.07278 DUDX -3373.05 -85.0126 4660.58 PRESSURE: 1683 -4307.54 -44.647 -45.5295 -44.647 -4310.05 69.2472 -45.5295 69.2472 -3783.46 GPRESSURE: 1683 -4293.29 -43.8223 -46.9775 -40.6086 -4295.11 77.6347 -47.6817 71.0519 -3779.58 ENERGY: 1683 3086.6008 4006.1661 5637.9529 11.7635 -107775.5475 4357.0236 0.0000 0.0000 0.0000 -90676.0407 0.0000 -90676.0407 -90676.0407 0.0000 -4133.6840 -4122.6595 373612.4489 -4133.6840 -4122.6595 LINE MINIMIZER BRACKET: DX 0.000312259 4.49933e-05 DU -0.506031 0.00181067 DUDX -3373.05 -85.0126 389.104 PRESSURE: 1684 -4307.63 -44.8181 -45.3916 -44.8181 -4309.92 69.2613 -45.3916 69.2613 -3783.3 GPRESSURE: 1684 -4293.3 -44.0668 -46.8481 -40.7716 -4294.84 77.5817 -47.6116 71.0158 -3779.16 ENERGY: 1684 3086.4826 4006.0961 5637.9543 11.7617 -107775.3025 4356.9726 0.0000 0.0000 0.0000 -90676.0352 0.0000 -90676.0352 -90676.0352 0.0000 -4133.6177 -4122.4313 373612.4489 -4133.6177 -4122.4313 LINE MINIMIZER BRACKET: DX 0.000312259 1.52687e-05 DU -0.506031 0.00726347 DUDX -3373.05 -85.0126 75.8913 PRESSURE: 1685 -4307.69 -44.9017 -45.3342 -44.9017 -4309.86 69.2676 -45.3342 69.2676 -3783.25 GPRESSURE: 1685 -4293.31 -44.1843 -46.7946 -40.8523 -4294.71 77.5566 -47.5852 70.9989 -3778.99 ENERGY: 1685 3086.4301 4006.0644 5637.9550 11.7610 -107775.1987 4356.9492 0.0000 0.0000 0.0000 -90676.0389 0.0000 -90676.0389 -90676.0389 0.0000 -4133.5983 -4122.3362 373612.4489 -4133.5983 -4122.3362 LINE MINIMIZER BRACKET: DX 0.000312259 1.52687e-06 DU -0.506031 0.00355401 DUDX -3373.05 -85.0126 -68.9215 PRESSURE: 1686 -4307.7 -44.9129 -45.3237 -44.9129 -4309.86 69.2724 -45.3237 69.2724 -3783.24 GPRESSURE: 1686 -4293.31 -44.1992 -46.7845 -40.8633 -4294.71 77.5577 -47.5783 71.0012 -3778.97 ENERGY: 1686 3086.4244 4006.0610 5637.9550 11.7609 -107775.1904 4356.9466 0.0000 0.0000 0.0000 -90676.0425 0.0000 -90676.0425 -90676.0425 0.0000 -4133.5996 -4122.3290 373612.4489 -4133.5996 -4122.3290 LINE MINIMIZER REDUCING GRADIENT FROM 11058.3 TO 11.0583 PRESSURE: 1687 -4299.01 -46.0564 -44.574 -46.0564 -4297.24 69.4715 -44.574 69.4715 -3776.57 GPRESSURE: 1687 -4291.79 -44.4345 -46.6326 -42.3529 -4290.65 77.047 -46.8442 70.6422 -3778.36 ENERGY: 1687 3084.4167 4005.1637 5637.8442 11.7643 -107775.9747 4357.1926 0.0000 0.0000 0.0000 -90679.5932 0.0000 -90679.5932 -90679.5932 0.0000 -4124.2741 -4120.2663 373612.4489 -4124.2741 -4120.2663 PRESSURE: 1688 -4291.05 -47.19 -43.788 -47.19 -4285.44 69.6832 -43.788 69.6832 -3770.6 GPRESSURE: 1688 -4290.36 -44.6564 -46.4459 -43.8365 -4286.81 76.5664 -46.0678 70.3094 -3777.85 ENERGY: 1688 3083.2578 4004.5575 5637.7568 11.7922 -107776.8549 4357.5121 0.0000 0.0000 0.0000 -90681.9785 0.0000 -90681.9785 -90681.9785 0.0000 -4115.6961 -4118.3427 373612.4489 -4115.6961 -4118.3427 PRESSURE: 1689 -4277.08 -49.4889 -42.1508 -49.4889 -4263.65 70.0799 -42.1508 70.0799 -3760.78 GPRESSURE: 1689 -4287.58 -45.1572 -46.0078 -46.8575 -4279.1 75.6301 -44.4457 69.6581 -3777.19 ENERGY: 1689 3083.4837 4004.2187 5637.6525 11.9221 -107778.6343 4358.3768 0.0000 0.0000 0.0000 -90682.9805 0.0000 -90682.9805 -90682.9805 0.0000 -4100.5006 -4114.6254 373612.4489 -4100.5006 -4114.6254 PRESSURE: 1690 -4257.09 -53.7683 -38.6582 -53.7683 -4228.85 70.5688 -38.6582 70.5688 -3748.58 GPRESSURE: 1690 -4282.53 -45.9296 -44.8569 -52.6974 -4265.1 73.6231 -40.9091 68.1848 -3776.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 3094.1113 4007.0418 5637.7261 12.4799 -107782.5125 4361.0472 0.0000 0.0000 0.0000 -90670.1060 0.0000 -90670.1060 -90670.1060 0.0000 -4078.1733 -4107.9339 373612.4489 -4078.1733 -4107.9339 LINE MINIMIZER BRACKET: DX 0.000758961 0.00151792 DU -1.00195 12.8744 DUDX -4568.34 1931.6 14999.6 PRESSURE: 1691 -4280.93 -48.8015 -42.6194 -48.8015 -4269.81 69.9439 -42.6194 69.9439 -3763.38 GPRESSURE: 1691 -4288.37 -44.9991 -46.1226 -45.9486 -4281.34 75.886 -44.9117 69.827 -3777.32 ENERGY: 1691 3083.0627 4004.1977 5637.6737 11.8732 -107778.0723 4358.0882 0.0000 0.0000 0.0000 -90683.1770 0.0000 -90683.1770 -90683.1770 0.0000 -4104.7093 -4115.6803 373612.4489 -4104.7093 -4115.6803 LINE MINIMIZER BRACKET: DX 0.000533543 0.000225418 DU -1.19846 0.196507 DUDX -4568.34 -0.35734 1931.6 LINE MINIMIZER REDUCING GRADIENT FROM 12560.9 TO 12.5609 PRESSURE: 1692 -4275.49 -41.717 -41.9326 -41.717 -4262.89 68.384 -41.9326 68.384 -3753.69 GPRESSURE: 1692 -4287.47 -36.9581 -46.1059 -39.8763 -4276.58 72.4432 -45.1029 66.6343 -3765.78 ENERGY: 1692 3082.9651 4002.6686 5637.3319 11.8631 -107782.8259 4358.9238 0.0000 0.0000 0.0000 -90689.0734 0.0000 -90689.0734 -90689.0734 0.0000 -4097.3546 -4109.9432 373612.4489 -4097.3546 -4109.9432 PRESSURE: 1693 -4273.1 -34.5694 -41.258 -34.5694 -4259.11 66.6451 -41.258 66.6451 -3746.88 GPRESSURE: 1693 -4286.81 -28.8535 -46.0446 -33.7534 -4272.25 68.8445 -45.2482 63.2679 -3754.39 ENERGY: 1693 3087.0257 4002.4466 5637.0624 11.9321 -107787.6911 4360.1062 0.0000 0.0000 0.0000 -90689.1180 0.0000 -90689.1180 -90689.1180 0.0000 -4093.0308 -4104.4843 373612.4489 -4093.0308 -4104.4843 PRESSURE: 1694 -4277.66 -19.8719 -40.1905 -19.8719 -4260.57 63.449 -40.1905 63.449 -3742.39 GPRESSURE: 1694 -4286.34 -12.2713 -46.0035 -21.188 -4264.48 61.973 -45.5927 56.8478 -3732.5 ENERGY: 1694 3107.6876 4005.9270 5636.7428 12.3007 -107797.8569 4363.5690 0.0000 0.0000 0.0000 -90671.6299 0.0000 -90671.6299 -90671.6299 0.0000 -4093.5381 -4094.4396 373612.4489 -4093.5381 -4094.4396 LINE MINIMIZER BRACKET: DX 0.000698242 0.00139648 DU -0.0446478 17.4882 DUDX -4257.86 4079.47 20913.3 PRESSURE: 1695 -4273.84 -38.0897 -41.5808 -38.0897 -4260.58 67.4642 -41.5808 67.4642 -3749.84 GPRESSURE: 1695 -4287.05 -32.8424 -46.0731 -36.768 -4274.34 70.573 -45.1762 64.8876 -3759.95 ENERGY: 1695 3084.5064 4002.3925 5637.1860 11.8884 -107785.2548 4359.4800 0.0000 0.0000 0.0000 -90689.8016 0.0000 -90689.8016 -90689.8016 0.0000 -4094.7531 -4107.1110 373612.4489 -4094.7531 -4107.1110 LINE MINIMIZER BRACKET: DX 0.000354509 0.000343733 DU -0.728224 0.683576 DUDX -4257.86 -30.1769 4079.47 PRESSURE: 1696 -4273.72 -37.7409 -41.5594 -37.7409 -4260.37 67.3839 -41.5594 67.3839 -3749.52 GPRESSURE: 1696 -4287.01 -32.4464 -46.0816 -36.469 -4274.1 70.4022 -45.1942 64.7268 -3759.4 ENERGY: 1696 3084.7129 4002.3836 5637.1729 11.8919 -107785.4880 4359.5387 0.0000 0.0000 0.0000 -90689.7881 0.0000 -90689.7881 -90689.7881 0.0000 -4094.5384 -4106.8360 373612.4489 -4094.5384 -4106.8360 LINE MINIMIZER BRACKET: DX 0.000354509 3.43733e-05 DU -0.728224 0.013507 DUDX -4257.86 -30.1769 380.316 PRESSURE: 1697 -4273.83 -38.0514 -41.5773 -38.0514 -4260.56 67.4507 -41.5773 67.4507 -3749.8 GPRESSURE: 1697 -4287.04 -32.7992 -46.0724 -36.7346 -4274.31 70.5504 -45.1767 64.8661 -3759.89 ENERGY: 1697 3084.5266 4002.3915 5637.1847 11.8887 -107785.2771 4359.4858 0.0000 0.0000 0.0000 -90689.7999 0.0000 -90689.7999 -90689.7999 0.0000 -4094.7303 -4107.0821 373612.4489 -4094.7303 -4107.0821 LINE MINIMIZER BRACKET: DX 0.000354509 3.43733e-06 DU -0.728224 0.00167771 DUDX -4257.86 -30.1769 10.8857 LINE MINIMIZER REDUCING GRADIENT FROM 13250.9 TO 13.2509 PRESSURE: 1698 -4274.4 -41.2449 -41.3737 -41.2449 -4264.93 72.1599 -41.3737 72.1599 -3765.5 GPRESSURE: 1698 -4278.74 -37.6848 -45.311 -43.3445 -4270.34 74.8006 -44.8497 68.9678 -3765.57 ENERGY: 1698 3087.1569 4000.4029 5636.7560 11.9572 -107793.0786 4360.7836 0.0000 0.0000 0.0000 -90696.0221 0.0000 -90696.0221 -90696.0221 0.0000 -4101.6081 -4104.8824 373612.4489 -4101.6081 -4104.8824 PRESSURE: 1699 -4278.13 -44.2837 -41.1489 -44.2837 -4272.44 76.9534 -41.1489 76.9534 -3784.08 GPRESSURE: 1699 -4270.6 -42.4167 -44.5351 -49.833 -4266.62 79.1703 -44.5137 73.1907 -3771.26 ENERGY: 1699 3093.4535 3999.8217 5636.4310 12.2321 -107800.8833 4362.4457 0.0000 0.0000 0.0000 -90696.4993 0.0000 -90696.4993 -90696.4993 0.0000 -4111.5517 -4102.8264 373612.4489 -4111.5517 -4102.8264 PRESSURE: 1700 -4295.3 -49.4784 -40.8734 -49.4784 -4297.34 86.4466 -40.8734 86.4466 -3830.51 GPRESSURE: 1700 -4255.12 -51.0291 -43.1307 -62.028 -4260.28 87.8858 -43.9635 81.6243 -3783.17 TIMING: 1700 CPU: 280.297, 0.161447/step Wall: 280.297, 0.161447/step, 0.103147 hours remaining, 2588.792969 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 3117.1443 4002.8860 5636.1126 13.4275 -107816.9453 4366.9334 0.0000 0.0000 0.0000 -90680.4415 0.0000 -90680.4415 -90680.4415 0.0000 -4141.0489 -4099.5199 373612.4489 -4141.0489 -4099.5199 LINE MINIMIZER BRACKET: DX 0.000673119 0.00134624 DU -0.477182 16.0578 DUDX -4982.13 3354.26 20308.8 PRESSURE: 1701 -4276.19 -43.0446 -41.2612 -43.0446 -4268.88 74.947 -41.2612 74.947 -3776.01 GPRESSURE: 1701 -4273.92 -40.4797 -44.8788 -47.1672 -4268.05 77.3374 -44.6738 71.4148 -3768.86 ENERGY: 1701 3090.4090 3999.8910 5636.5522 12.0932 -107797.6150 4361.7144 0.0000 0.0000 0.0000 -90696.9553 0.0000 -90696.9553 -90696.9553 0.0000 -4107.0286 -4103.6093 373612.4489 -4107.0286 -4103.6093 LINE MINIMIZER BRACKET: DX 0.00039528 0.000277839 DU -0.933168 0.455985 DUDX -4982.13 -96.5474 3354.26 PRESSURE: 1702 -4276.39 -43.1642 -41.2346 -43.1642 -4269.26 75.1314 -41.2346 75.1314 -3776.82 GPRESSURE: 1702 -4273.62 -40.6697 -44.8289 -47.4303 -4267.95 77.5033 -44.6409 71.5775 -3769.12 ENERGY: 1702 3090.6852 3999.8733 5636.5393 12.1055 -107797.9726 4361.7846 0.0000 0.0000 0.0000 -90696.9847 0.0000 -90696.9847 -90696.9847 0.0000 -4107.4893 -4103.5616 373612.4489 -4107.4893 -4103.5616 LINE MINIMIZER BRACKET: DX 2.77839e-05 0.000250055 DU -0.0294565 0.485442 DUDX -96.5474 247.965 3354.26 PRESSURE: 1703 -4276.37 -43.1513 -41.2363 -43.1513 -4269.22 75.116 -41.2363 75.116 -3776.73 GPRESSURE: 1703 -4273.65 -40.6497 -44.8328 -47.403 -4267.96 77.4896 -44.643 71.5641 -3769.09 ENERGY: 1703 3090.6573 3999.8749 5636.5406 12.1042 -107797.9337 4361.7776 0.0000 0.0000 0.0000 -90696.9791 0.0000 -90696.9791 -90696.9791 0.0000 -4107.4398 -4103.5631 373612.4489 -4107.4398 -4103.5631 LINE MINIMIZER BRACKET: DX 2.77839e-06 0.000250055 DU -0.00558595 0.485442 DUDX 213.461 247.965 3354.26 PRESSURE: 1704 -4276.39 -43.1642 -41.2346 -43.1642 -4269.26 75.1314 -41.2346 75.1314 -3776.82 GPRESSURE: 1704 -4273.62 -40.6697 -44.8289 -47.4303 -4267.95 77.5033 -44.6409 71.5775 -3769.12 ENERGY: 1704 3090.6852 3999.8733 5636.5393 12.1055 -107797.9726 4361.7846 0.0000 0.0000 0.0000 -90696.9847 0.0000 -90696.9847 -90696.9847 0.0000 -4107.4893 -4103.5616 373612.4489 -4107.4893 -4103.5616 LINE MINIMIZER REDUCING GRADIENT FROM 11453.9 TO 11.4539 PRESSURE: 1705 -4283.57 -34.3435 -38.256 -34.3435 -4271.05 69.3175 -38.256 69.3175 -3777.6 GPRESSURE: 1705 -4277.52 -33.4735 -41.5012 -42.2547 -4267.58 72.9313 -40.5478 66.7741 -3769.29 ENERGY: 1705 3090.1536 3998.2617 5636.1655 12.0999 -107802.0168 4362.6918 0.0000 0.0000 0.0000 -90702.6443 0.0000 -90702.6443 -90702.6443 0.0000 -4110.7448 -4104.7936 373612.4489 -4110.7448 -4104.7936 PRESSURE: 1706 -4293.46 -25.3256 -35.1699 -25.3256 -4275.67 63.3806 -35.1699 63.3806 -3781.21 GPRESSURE: 1706 -4281.5 -26.0964 -38.0703 -36.9044 -4267.44 68.2238 -36.3322 61.8334 -3769.73 ENERGY: 1706 3092.9384 3997.6798 5635.8794 12.1798 -107806.2017 4363.9334 0.0000 0.0000 0.0000 -90703.5909 0.0000 -90703.5909 -90703.5909 0.0000 -4116.7820 -4106.2233 373612.4489 -4116.7820 -4106.2233 PRESSURE: 1707 -4321.63 -6.8499 -28.6425 -6.8499 -4293.59 51.5211 -28.6425 51.5211 -3796.73 GPRESSURE: 1707 -4290.03 -10.9518 -30.8211 -25.869 -4268.11 58.7775 -27.4715 51.9051 -3771.24 ENERGY: 1707 3108.5077 3999.6064 5635.5745 12.5920 -107815.1459 4367.4819 0.0000 0.0000 0.0000 -90691.3833 0.0000 -90691.3833 -90691.3833 0.0000 -4137.3167 -4109.7952 373612.4489 -4137.3167 -4109.7952 LINE MINIMIZER BRACKET: DX 0.000708133 0.00141627 DU -0.946669 12.2076 DUDX -4795.94 1891.66 15422 PRESSURE: 1708 -4290.32 -27.9687 -36.0967 -27.9687 -4274.05 65.0965 -36.0967 65.0965 -3779.85 GPRESSURE: 1708 -4280.35 -28.2594 -39.0983 -38.4651 -4267.48 69.5769 -37.591 63.2565 -3769.56 ENERGY: 1708 3091.7787 3997.7436 5635.9541 12.1476 -107804.9761 4363.5342 0.0000 0.0000 0.0000 -90703.8180 0.0000 -90703.8180 -90703.8180 0.0000 -4114.7414 -4105.7988 373612.4489 -4114.7414 -4105.7988 LINE MINIMIZER BRACKET: DX 0.000500677 0.000207456 DU -1.17371 0.227041 DUDX -4795.94 -71.7262 1891.66 PRESSURE: 1709 -4290.63 -27.718 -35.9918 -27.718 -4274.21 64.9121 -35.9918 64.9121 -3779.98 GPRESSURE: 1709 -4280.48 -28.056 -38.9837 -38.3213 -4267.48 69.4298 -37.4524 63.1016 -3769.59 ENERGY: 1709 3091.8818 3997.7333 5635.9462 12.1505 -107805.1048 4363.5727 0.0000 0.0000 0.0000 -90703.8202 0.0000 -90703.8202 -90703.8202 0.0000 -4114.9416 -4105.8475 373612.4489 -4114.9416 -4105.8475 LINE MINIMIZER BRACKET: DX 2.07456e-05 0.00018671 DU -0.00222695 0.229268 DUDX -71.7262 124.375 1891.66 PRESSURE: 1710 -4290.54 -27.7875 -36.021 -27.7875 -4274.17 64.9589 -36.021 64.9589 -3779.94 GPRESSURE: 1710 -4280.44 -28.1126 -39.0156 -38.3625 -4267.48 69.4672 -37.4905 63.1402 -3769.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 3091.8539 3997.7359 5635.9483 12.1497 -107805.0662 4363.5624 0.0000 0.0000 0.0000 -90703.8160 0.0000 -90703.8160 -90703.8160 0.0000 -4114.8835 -4105.8302 373612.4489 -4114.8835 -4105.8302 LINE MINIMIZER BRACKET: DX 5.56755e-06 0.00018671 DU -0.00418176 0.229268 DUDX 71.724 124.375 1891.66 PRESSURE: 1711 -4290.63 -27.718 -35.9918 -27.718 -4274.21 64.9121 -35.9918 64.9121 -3779.98 GPRESSURE: 1711 -4280.48 -28.056 -38.9837 -38.3213 -4267.48 69.4298 -37.4524 63.1016 -3769.59 ENERGY: 1711 3091.8818 3997.7333 5635.9462 12.1505 -107805.1048 4363.5727 0.0000 0.0000 0.0000 -90703.8202 0.0000 -90703.8202 -90703.8202 0.0000 -4114.9416 -4105.8475 373612.4489 -4114.9416 -4105.8475 LINE MINIMIZER REDUCING GRADIENT FROM 12333.9 TO 12.3339 PRESSURE: 1712 -4289.95 -30.3053 -37.2735 -30.3053 -4280.58 67.2625 -37.2735 67.2625 -3780.74 GPRESSURE: 1712 -4281.88 -29.7624 -39.3565 -40.0231 -4274.36 71.4751 -37.7313 65.4651 -3769.55 ENERGY: 1712 3088.9628 3996.9543 5635.6114 11.9392 -107808.2913 4365.0306 0.0000 0.0000 0.0000 -90709.7930 0.0000 -90709.7930 -90709.7930 0.0000 -4117.0920 -4108.5956 373612.4489 -4117.0920 -4108.5956 PRESSURE: 1713 -4292.14 -32.7074 -38.4242 -32.7074 -4289.82 69.4411 -38.4242 69.4411 -3784.45 GPRESSURE: 1713 -4283.42 -31.3167 -39.5605 -41.586 -4281.48 73.3808 -37.8452 67.6922 -3769.84 ENERGY: 1713 3089.1276 3997.2705 5635.3592 11.8365 -107811.6568 4366.8474 0.0000 0.0000 0.0000 -90711.2157 0.0000 -90711.2157 -90711.2157 0.0000 -4122.1374 -4111.5803 373612.4489 -4122.1374 -4111.5803 PRESSURE: 1714 -4305.55 -37.2164 -40.4965 -37.2164 -4316.62 73.464 -40.4965 73.464 -3800.23 GPRESSURE: 1714 -4287.44 -34.2503 -39.6004 -44.568 -4296.11 76.9414 -37.6677 71.9318 -3770.8 ENERGY: 1714 3098.7660 4001.1937 5635.1032 11.9643 -107818.8647 4371.6325 0.0000 0.0000 0.0000 -90700.2049 0.0000 -90700.2049 -90700.2049 0.0000 -4140.8011 -4118.1150 373612.4489 -4140.8011 -4118.1150 LINE MINIMIZER BRACKET: DX 0.00067371 0.00134742 DU -1.42273 11.0109 DUDX -5547.5 1281.69 15141.4 PRESSURE: 1715 -4291.52 -32.2425 -38.2008 -32.2425 -4287.91 69.0369 -38.2008 69.0369 -3783.62 GPRESSURE: 1715 -4283.13 -31.0095 -39.5181 -41.2746 -4280.17 73.0218 -37.8227 67.2766 -3769.86 ENERGY: 1715 3088.8599 3997.1268 5635.4004 11.8475 -107811.0585 4366.4760 0.0000 0.0000 0.0000 -90711.3478 0.0000 -90711.3478 -90711.3478 0.0000 -4121.0160 -4111.0532 373612.4489 -4121.0160 -4111.0532 LINE MINIMIZER BRACKET: DX 0.000546482 0.000127228 DU -1.55482 0.132094 DUDX -5547.5 -11.9397 1281.69 LINE MINIMIZER REDUCING GRADIENT FROM 12873.2 TO 12.8732 PRESSURE: 1716 -4294.04 -31.9421 -37.4833 -31.9421 -4293.52 71.1351 -37.4833 71.1351 -3793.88 GPRESSURE: 1716 -4281.6 -29.9781 -37.3222 -39.695 -4282.03 73.6815 -35.6515 69.1041 -3778.1 ENERGY: 1716 3088.2092 3997.9455 5635.1466 11.7807 -107818.5032 4368.2086 0.0000 0.0000 0.0000 -90717.2125 0.0000 -90717.2125 -90717.2125 0.0000 -4127.1459 -4113.9081 373612.4489 -4127.1459 -4113.9081 PRESSURE: 1717 -4299.52 -31.5233 -36.6986 -31.5233 -4301.99 72.9635 -36.6986 72.9635 -3807.09 GPRESSURE: 1717 -4280.23 -28.8308 -34.9831 -38.0314 -4283.98 74.0183 -33.324 70.6352 -3786.47 ENERGY: 1717 3091.1142 3999.9561 5634.9644 11.8746 -107826.0286 4370.3263 0.0000 0.0000 0.0000 -90717.7929 0.0000 -90717.7929 -90717.7929 0.0000 -4136.2015 -4116.8947 373612.4489 -4136.2015 -4116.8947 PRESSURE: 1718 -4319.19 -30.3402 -35.3707 -30.3402 -4327.55 76.8725 -35.3707 76.8725 -3842.9 GPRESSURE: 1718 -4277.96 -26.2104 -30.2704 -34.4845 -4288.18 74.7956 -28.6056 73.8411 -3803.97 ENERGY: 1718 3107.6946 4007.5612 5634.8090 12.5522 -107841.4893 4375.8016 0.0000 0.0000 0.0000 -90703.0707 0.0000 -90703.0707 -90703.0707 0.0000 -4163.2138 -4123.3731 373612.4489 -4163.2138 -4123.3731 LINE MINIMIZER BRACKET: DX 0.000655927 0.00131185 DU -0.580332 14.7222 DUDX -4937.9 3059.2 19332.2 PRESSURE: 1719 -4297.07 -31.7252 -37.0262 -31.7252 -4298.44 72.2519 -37.0262 72.2519 -3801.64 GPRESSURE: 1719 -4280.77 -29.3116 -35.9255 -38.7129 -4283.28 73.8914 -34.264 70.045 -3783.23 ENERGY: 1719 3089.5643 3999.0347 5635.0267 11.8190 -107823.1409 4369.4580 0.0000 0.0000 0.0000 -90718.2382 0.0000 -90718.2382 -90718.2382 0.0000 -4132.3848 -4115.7630 373612.4489 -4132.3848 -4115.7630 LINE MINIMIZER BRACKET: DX 0.000401536 0.000254391 DU -1.02564 0.445311 DUDX -4937.9 -51.3812 3059.2 PRESSURE: 1720 -4297.3 -31.703 -36.9895 -31.703 -4298.78 72.3287 -36.9895 72.3287 -3802.19 GPRESSURE: 1720 -4280.72 -29.2616 -35.8281 -38.6422 -4283.36 73.9104 -34.1676 70.1102 -3783.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 3089.6951 3999.1188 5635.0200 11.8235 -107823.4400 4369.5421 0.0000 0.0000 0.0000 -90718.2406 0.0000 -90718.2406 -90718.2406 0.0000 -4132.7580 -4115.8868 373612.4489 -4132.7580 -4115.8868 LINE MINIMIZER BRACKET: DX 2.54391e-05 0.000228952 DU -0.00238445 0.447695 DUDX -51.3812 259.176 3059.2 PRESSURE: 1721 -4297.21 -31.7108 -36.9997 -31.7108 -4298.65 72.2975 -36.9997 72.2975 -3801.96 GPRESSURE: 1721 -4280.74 -29.2795 -35.8608 -38.6678 -4283.33 73.9011 -34.1999 70.0838 -3783.42 ENERGY: 1721 3089.6464 3999.0877 5635.0224 11.8218 -107823.3192 4369.5112 0.0000 0.0000 0.0000 -90718.2297 0.0000 -90718.2297 -90718.2297 0.0000 -4132.6092 -4115.8301 373612.4489 -4132.6092 -4115.8301 LINE MINIMIZER BRACKET: DX 9.34125e-06 0.000228952 DU -0.0109035 0.447695 DUDX 145.062 259.176 3059.2 PRESSURE: 1722 -4297.3 -31.703 -36.9895 -31.703 -4298.78 72.3287 -36.9895 72.3287 -3802.19 GPRESSURE: 1722 -4280.72 -29.2616 -35.8281 -38.6423 -4283.36 73.9104 -34.1676 70.1102 -3783.58 ENERGY: 1722 3089.6951 3999.1188 5635.0200 11.8235 -107823.4400 4369.5421 0.0000 0.0000 0.0000 -90718.2406 0.0000 -90718.2406 -90718.2406 0.0000 -4132.7580 -4115.8868 373612.4489 -4132.7580 -4115.8868 LINE MINIMIZER REDUCING GRADIENT FROM 11194.9 TO 11.1949 PRESSURE: 1723 -4301 -28.9425 -35.9966 -28.9425 -4306.81 68.4749 -35.9966 68.4749 -3798.36 GPRESSURE: 1723 -4281.15 -27.8425 -33.662 -37.5172 -4287.79 70.9326 -31.9798 68.5465 -3780.85 ENERGY: 1723 3090.2433 4000.7254 5634.8231 11.8853 -107832.3781 4371.1156 0.0000 0.0000 0.0000 -90723.5853 0.0000 -90723.5853 -90723.5853 0.0000 -4135.3910 -4116.5992 373612.4489 -4135.3910 -4116.5992 PRESSURE: 1724 -4307.43 -26.0617 -35.1171 -26.0617 -4317.54 64.7253 -35.1171 64.7253 -3797.26 GPRESSURE: 1724 -4281.86 -26.3462 -31.5819 -36.3417 -4292.49 68.0723 -29.8721 67.0946 -3778.44 ENERGY: 1724 3093.8586 4003.4299 5634.6989 12.0110 -107841.5295 4373.0301 0.0000 0.0000 0.0000 -90724.5009 0.0000 -90724.5009 -90724.5009 0.0000 -4140.7407 -4117.5964 373612.4489 -4140.7407 -4117.5964 PRESSURE: 1725 -4328.09 -20.1771 -33.1533 -20.1771 -4347.17 57.3467 -33.1533 57.3467 -3802.49 GPRESSURE: 1725 -4283.85 -23.3391 -27.1572 -34.0761 -4302.8 62.493 -25.3338 64.3508 -3773.67 ENERGY: 1725 3110.3316 4012.1346 5634.6663 12.4498 -107860.1937 4377.9608 0.0000 0.0000 0.0000 -90712.6505 0.0000 -90712.6505 -90712.6505 0.0000 -4159.2538 -4120.1076 373612.4489 -4159.2538 -4120.1076 LINE MINIMIZER BRACKET: DX 0.000686977 0.00137395 DU -0.915572 11.8504 DUDX -4621.16 1985.94 15365.9 PRESSURE: 1726 -4305.23 -26.9217 -35.3915 -26.9217 -4314.05 65.8264 -35.3915 65.8264 -3797.36 GPRESSURE: 1726 -4281.63 -26.7846 -32.2167 -36.6837 -4291.06 68.9058 -30.518 67.5058 -3779.19 ENERGY: 1726 3092.4551 4002.5056 5634.7285 11.9668 -107838.7948 4372.4204 0.0000 0.0000 0.0000 -90724.7185 0.0000 -90724.7185 -90724.7185 0.0000 -4138.8827 -4117.2952 373612.4489 -4138.8827 -4117.2952 LINE MINIMIZER BRACKET: DX 0.00048143 0.000205547 DU -1.13315 0.217574 DUDX -4621.16 4.20815 1985.94 LINE MINIMIZER REDUCING GRADIENT FROM 12534.1 TO 12.5341 PRESSURE: 1727 -4297.79 -29.7737 -35.3621 -29.7737 -4304.03 66.3863 -35.3621 66.3863 -3789.6 GPRESSURE: 1727 -4280.7 -28.3804 -32.4843 -37.7957 -4286.18 70.0478 -32.149 69.3531 -3776.58 ENERGY: 1727 3090.1413 4004.5023 5634.4781 12.0362 -107845.4815 4374.4182 0.0000 0.0000 0.0000 -90729.9054 0.0000 -90729.9054 -90729.9054 0.0000 -4130.4710 -4114.4853 373612.4489 -4130.4710 -4114.4853 PRESSURE: 1728 -4293.6 -32.5164 -35.2432 -32.5164 -4296.98 66.8629 -35.2432 66.8629 -3784.74 GPRESSURE: 1728 -4280.41 -29.8742 -32.6098 -38.8277 -4281.69 71.0934 -33.6237 71.1152 -3774.22 ENERGY: 1728 3091.8609 4007.6632 5634.3073 12.1931 -107852.4396 4376.8127 0.0000 0.0000 0.0000 -90729.6025 0.0000 -90729.6025 -90729.6025 0.0000 -4125.1088 -4112.1066 373612.4489 -4125.1088 -4112.1066 LINE MINIMIZER BRACKET: DX 0.000645587 0.000645587 DU -5.1869 0.302888 DUDX -12534.1 -3813.9 4950.52 PRESSURE: 1729 -4295.56 -31.0034 -35.3247 -31.0034 -4300.49 66.5849 -35.3247 66.5849 -3787.12 GPRESSURE: 1729 -4280.52 -29.0508 -32.5636 -38.264 -4284.1 70.5032 -32.8318 70.1258 -3775.53 ENERGY: 1729 3090.4085 4005.7658 5634.3922 12.0952 -107848.5590 4375.4339 0.0000 0.0000 0.0000 -90730.4633 0.0000 -90730.4633 -90730.4633 0.0000 -4127.7215 -4113.3865 373612.4489 -4127.7215 -4113.3865 LINE MINIMIZER BRACKET: DX 0.000287435 0.000358152 DU -0.557908 0.860796 DUDX -3813.9 82.1261 4950.52 PRESSURE: 1730 -4295.76 -30.8763 -35.3444 -30.8763 -4300.82 66.5518 -35.3444 66.5518 -3787.37 GPRESSURE: 1730 -4280.54 -28.9804 -32.5724 -38.2135 -4284.31 70.4449 -32.7785 70.0342 -3775.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 3090.3458 4005.6291 5634.4001 12.0886 -107848.2609 4375.3288 0.0000 0.0000 0.0000 -90730.4685 0.0000 -90730.4685 -90730.4685 0.0000 -4127.9817 -4113.5055 373612.4489 -4127.9817 -4113.5055 LINE MINIMIZER BRACKET: DX 0.000258691 2.87435e-05 DU -0.563157 0.00524954 DUDX -3813.9 -307.922 82.1261 PRESSURE: 1731 -4295.69 -30.9166 -35.3383 -30.9166 -4300.71 66.5625 -35.3383 66.5625 -3787.29 GPRESSURE: 1731 -4280.53 -29.003 -32.5694 -38.2294 -4284.25 70.4638 -32.7949 70.0627 -3775.63 ENERGY: 1731 3090.3646 4005.6717 5634.3976 12.0906 -107848.3535 4375.3617 0.0000 0.0000 0.0000 -90730.4672 0.0000 -90730.4672 -90730.4672 0.0000 -4127.8984 -4113.4675 373612.4489 -4127.8984 -4113.4675 LINE MINIMIZER BRACKET: DX 0.000258691 9.02114e-06 DU -0.563157 0.00134873 DUDX -3813.9 -307.922 -185.519 PRESSURE: 1732 -4295.76 -30.8763 -35.3444 -30.8763 -4300.82 66.5518 -35.3444 66.5518 -3787.37 GPRESSURE: 1732 -4280.54 -28.9804 -32.5724 -38.2135 -4284.31 70.4449 -32.7785 70.0342 -3775.67 ENERGY: 1732 3090.3458 4005.6291 5634.4001 12.0886 -107848.2609 4375.3288 0.0000 0.0000 0.0000 -90730.4685 0.0000 -90730.4685 -90730.4685 0.0000 -4127.9817 -4113.5055 373612.4489 -4127.9817 -4113.5055 LINE MINIMIZER REDUCING GRADIENT FROM 10659.2 TO 10.6592 PRESSURE: 1733 -4285.54 -30.9374 -32.2853 -30.9374 -4291.71 67.3669 -32.2853 67.3669 -3780.97 GPRESSURE: 1733 -4278.98 -27.7728 -30.68 -36.179 -4283.35 69.4404 -31.3713 69.2279 -3775.36 ENERGY: 1733 3087.9144 4005.6880 5634.2651 12.0588 -107849.8208 4376.1843 0.0000 0.0000 0.0000 -90733.7103 0.0000 -90733.7103 -90733.7103 0.0000 -4119.4066 -4112.5654 373612.4489 -4119.4066 -4112.5654 PRESSURE: 1734 -4275.89 -30.9977 -29.2546 -30.9977 -4283.01 68.1237 -29.2546 68.1237 -3775.09 GPRESSURE: 1734 -4277.41 -26.5762 -28.7991 -34.1541 -4282.24 68.3836 -29.9803 68.3681 -3775.03 ENERGY: 1734 3086.2000 4006.0022 5634.1476 12.0655 -107851.2998 4377.1143 0.0000 0.0000 0.0000 -90735.7701 0.0000 -90735.7701 -90735.7701 0.0000 -4111.3289 -4111.5596 373612.4489 -4111.3289 -4111.5596 PRESSURE: 1735 -4258.47 -31.1687 -23.1959 -31.1687 -4267.73 69.6571 -23.1959 69.6571 -3765.18 GPRESSURE: 1735 -4274.51 -24.2509 -24.9888 -30.1823 -4280.39 66.2915 -27.1368 66.6882 -3774.54 ENERGY: 1735 3084.9235 4007.3965 5633.9652 12.1881 -107854.4632 4379.2060 0.0000 0.0000 0.0000 -90736.7840 0.0000 -90736.7840 -90736.7840 0.0000 -4097.1254 -4109.8144 373612.4489 -4097.1254 -4109.8144 PRESSURE: 1736 -4230.78 -31.1429 -11.1732 -31.1429 -4244.52 72.4911 -11.1732 72.4911 -3752.7 GPRESSURE: 1736 -4269.2 -19.3496 -17.2596 -21.966 -4277.2 61.8989 -21.3352 63.15 -3774.18 ENERGY: 1736 3091.0113 4013.2463 5633.8099 12.8630 -107861.1444 4384.3766 0.0000 0.0000 0.0000 -90725.8374 0.0000 -90725.8374 -90725.8374 0.0000 -4075.9981 -4106.8598 373612.4489 -4075.9981 -4106.8598 LINE MINIMIZER BRACKET: DX 0.000699595 0.00139919 DU -1.01383 10.9466 DUDX -4507.17 1672.17 14154.3 PRESSURE: 1737 -4262.9 -31.1328 -24.8024 -31.1328 -4271.6 69.2803 -24.8024 69.2803 -3767.55 GPRESSURE: 1737 -4275.27 -24.8807 -26.0005 -31.2537 -4280.89 66.8849 -27.8874 67.1711 -3774.61 ENERGY: 1737 3084.9838 4006.9229 5634.0071 12.1411 -107853.5968 4378.6148 0.0000 0.0000 0.0000 -90736.9271 0.0000 -90736.9271 -90736.9271 0.0000 -4100.6834 -4110.2546 373612.4489 -4100.6834 -4110.2546 LINE MINIMIZER BRACKET: DX 0.000512201 0.000187395 DU -1.15694 0.143111 DUDX -4507.17 13.5997 1672.17 PRESSURE: 1738 -4264.13 -31.1147 -25.2589 -31.1147 -4272.69 69.1666 -25.2589 69.1666 -3768.23 GPRESSURE: 1738 -4275.47 -25.0459 -26.2917 -31.5388 -4281.03 67.0383 -28.1093 67.2933 -3774.63 ENERGY: 1738 3085.0361 4006.8062 5634.0195 12.1300 -107853.3606 4378.4572 0.0000 0.0000 0.0000 -90736.9115 0.0000 -90736.9115 -90736.9115 0.0000 -4101.6853 -4110.3768 373612.4489 -4101.6853 -4110.3768 LINE MINIMIZER BRACKET: DX 5.12201e-05 0.000187395 DU -0.0155593 0.143111 DUDX -439.223 13.5997 1672.17 PRESSURE: 1739 -4263.02 -31.133 -24.8516 -31.133 -4271.7 69.2657 -24.8516 69.2657 -3767.62 GPRESSURE: 1739 -4275.29 -24.8991 -26.0336 -31.284 -4280.9 66.8973 -27.9133 67.1799 -3774.61 ENERGY: 1739 3084.9883 4006.9110 5634.0084 12.1399 -107853.5728 4378.5990 0.0000 0.0000 0.0000 -90736.9262 0.0000 -90736.9262 -90736.9262 0.0000 -4100.7826 -4110.2665 373612.4489 -4100.7826 -4110.2665 LINE MINIMIZER BRACKET: DX 5.12201e-06 0.000187395 DU -0.000853195 0.143111 DUDX -31.7118 13.5997 1672.17 PRESSURE: 1740 -4262.91 -31.1329 -24.8082 -31.1329 -4271.61 69.2779 -24.8082 69.2779 -3767.56 GPRESSURE: 1740 -4275.27 -24.8824 -26.0047 -31.2568 -4280.89 66.8854 -27.8908 67.1709 -3774.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 3084.9842 4006.9217 5634.0073 12.1410 -107853.5956 4378.6132 0.0000 0.0000 0.0000 -90736.9282 0.0000 -90736.9282 -90736.9282 0.0000 -4100.6946 -4110.2571 373612.4489 -4100.6946 -4110.2571 LINE MINIMIZER BRACKET: DX 4.60981e-06 5.12201e-07 DU -0.00198695 0.00113376 DUDX -31.7118 9.05707 13.5997 LINE MINIMIZER REDUCING GRADIENT FROM 10254.2 TO 10.2542 PRESSURE: 1741 -4252.98 -35.7763 -25.3619 -35.7763 -4264.94 66.9792 -25.3619 66.9792 -3760.09 GPRESSURE: 1741 -4269.13 -30.6399 -26.4039 -36.1147 -4278.96 63.0797 -29.3213 63.9407 -3769.53 ENERGY: 1741 3084.9664 4007.1621 5633.8422 12.0310 -107860.2981 4380.1275 0.0000 0.0000 0.0000 -90742.1690 0.0000 -90742.1690 -90742.1690 0.0000 -4092.6696 -4105.8749 373612.4489 -4092.6696 -4105.8749 PRESSURE: 1742 -4245.14 -40.2631 -25.8083 -40.2631 -4260.56 64.602 -25.8083 64.602 -3755.05 GPRESSURE: 1742 -4262.97 -36.271 -26.6828 -40.8508 -4277.06 59.2053 -30.6407 60.6551 -3764.65 ENERGY: 1742 3087.4517 4008.3691 5633.7558 12.0190 -107867.0177 4381.9531 0.0000 0.0000 0.0000 -90743.4691 0.0000 -90743.4691 -90743.4691 0.0000 -4086.9165 -4101.5595 373612.4489 -4086.9165 -4101.5595 PRESSURE: 1743 -4235.78 -49.0417 -26.7747 -49.0417 -4258.85 59.903 -26.7747 59.903 -3752.19 GPRESSURE: 1743 -4250.65 -47.4156 -27.3042 -50.233 -4273.48 51.5505 -33.3571 54.2185 -3755.39 ENERGY: 1743 3099.9624 4013.6715 5633.8136 12.2813 -107880.5900 4386.5998 0.0000 0.0000 0.0000 -90734.2613 0.0000 -90734.2613 -90734.2613 0.0000 -4082.2724 -4093.1717 373612.4489 -4082.2724 -4093.1717 LINE MINIMIZER BRACKET: DX 0.00069079 0.00138158 DU -1.30008 9.2077 DUDX -4653.7 966.921 12301.5 PRESSURE: 1744 -4246.32 -39.4822 -25.7134 -39.4822 -4261.13 65.0116 -25.7134 65.0116 -3755.7 GPRESSURE: 1744 -4264.01 -35.2943 -26.6185 -40.0251 -4277.36 59.8676 -30.3968 61.2176 -3765.43 ENERGY: 1744 3086.8534 4008.0963 5633.7649 12.0142 -107865.8578 4381.6207 0.0000 0.0000 0.0000 -90743.5082 0.0000 -90743.5082 -90743.5082 0.0000 -4087.7140 -4102.2682 373612.4489 -4087.7140 -4102.2682 LINE MINIMIZER BRACKET: DX 0.000573564 0.000117226 DU -1.33924 0.0391614 DUDX -4653.7 11.5278 966.921 PRESSURE: 1745 -4246.91 -39.0915 -25.6868 -39.0915 -4261.45 65.1923 -25.6868 65.1923 -3756.06 GPRESSURE: 1745 -4264.52 -34.8079 -26.6065 -39.6138 -4277.54 60.172 -30.2994 61.4741 -3765.83 ENERGY: 1745 3086.5869 4007.9730 5633.7702 12.0129 -107865.3024 4381.4615 0.0000 0.0000 0.0000 -90743.4979 0.0000 -90743.4979 -90743.4979 0.0000 -4088.1404 -4102.6283 373612.4489 -4088.1404 -4102.6283 LINE MINIMIZER BRACKET: DX 5.73564e-05 0.000117226 DU -0.0103462 0.0391614 DUDX -455.646 11.5278 966.921 PRESSURE: 1746 -4246.38 -39.4477 -25.7143 -39.4477 -4261.16 65.026 -25.7143 65.026 -3755.74 GPRESSURE: 1746 -4264.06 -35.2507 -26.6207 -39.9888 -4277.38 59.8946 -30.3909 61.2398 -3765.47 ENERGY: 1746 3086.8259 4008.0837 5633.7654 12.0140 -107865.8048 4381.6047 0.0000 0.0000 0.0000 -90743.5110 0.0000 -90743.5110 -90743.5110 0.0000 -4087.7586 -4102.3067 373612.4489 -4087.7586 -4102.3067 LINE MINIMIZER BRACKET: DX 5.16208e-05 5.73564e-06 DU -0.0131375 0.00279137 DUDX -455.646 -35.1971 11.5278 PRESSURE: 1747 -4246.37 -39.4516 -25.7139 -39.4516 -4261.16 65.0242 -25.7139 65.0242 -3755.74 GPRESSURE: 1747 -4264.06 -35.2555 -26.6202 -39.9929 -4277.38 59.8916 -30.3912 61.2372 -3765.47 ENERGY: 1747 3086.8287 4008.0849 5633.7654 12.0140 -107865.8110 4381.6063 0.0000 0.0000 0.0000 -90743.5116 0.0000 -90743.5116 -90743.5116 0.0000 -4087.7550 -4102.3038 373612.4489 -4087.7550 -4102.3038 LINE MINIMIZER BRACKET: DX 5.73564e-07 5.16208e-06 DU -0.000566943 0.00335832 DUDX -35.1971 -30.5199 11.5278 PRESSURE: 1748 -4246.37 -39.4558 -25.7155 -39.4558 -4261.16 65.0221 -25.7155 65.0221 -3755.73 GPRESSURE: 1748 -4264.06 -35.2607 -26.6215 -39.9974 -4277.38 59.8884 -30.3934 61.2343 -3765.47 ENERGY: 1748 3086.8311 4008.0861 5633.7653 12.0141 -107865.8171 4381.6078 0.0000 0.0000 0.0000 -90743.5127 0.0000 -90743.5127 -90743.5127 0.0000 -4087.7525 -4102.3018 373612.4489 -4087.7525 -4102.3018 LINE MINIMIZER BRACKET: DX 5.16208e-07 4.64587e-06 DU -0.00117015 0.00452847 DUDX -30.5199 -26.3222 11.5278 PRESSURE: 1749 -4246.37 -39.4595 -25.7141 -39.4595 -4261.15 65.0203 -25.7141 65.0203 -3755.73 GPRESSURE: 1749 -4264.05 -35.265 -26.6199 -40.0012 -4277.38 59.8855 -30.3925 61.2319 -3765.46 ENERGY: 1749 3086.8334 4008.0871 5633.7653 12.0141 -107865.8218 4381.6091 0.0000 0.0000 0.0000 -90743.5129 0.0000 -90743.5129 -90743.5129 0.0000 -4087.7493 -4102.2989 373612.4489 -4087.7493 -4102.2989 LINE MINIMIZER BRACKET: DX 4.64587e-07 4.18128e-06 DU -0.000132804 0.00466127 DUDX -26.3222 -22.5369 11.5278 PRESSURE: 1750 -4246.36 -39.4621 -25.7142 -39.4621 -4261.15 65.0181 -25.7142 65.0181 -3755.73 GPRESSURE: 1750 -4264.05 -35.2683 -26.6201 -40.0039 -4277.38 59.8825 -30.3931 61.2292 -3765.46 TIMING: 1750 CPU: 288.535, 0.164772/step Wall: 288.535, 0.164772/step, 0.102982 hours remaining, 2588.566406 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: 1750 3086.8354 4008.0880 5633.7653 12.0141 -107865.8263 4381.6102 0.0000 0.0000 0.0000 -90743.5133 0.0000 -90743.5133 -90743.5133 0.0000 -4087.7467 -4102.2968 373612.4489 -4087.7467 -4102.2968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750 LINE MINIMIZER BRACKET: DX 4.18128e-07 3.76316e-06 DU -0.000474755 0.00513603 DUDX -22.5369 -19.1267 11.5278 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 0.007 seconds, 2590.355 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1751 -4246.35 -39.4599 -25.713 -39.4599 -4261.15 65.0195 -25.713 65.0195 -3755.72 GPRESSURE: 1751 -4264.04 -35.2666 -26.619 -40.0015 -4277.38 59.8831 -30.3923 61.23 -3765.46 ENERGY: 1751 3086.8372 4008.0889 5633.7652 12.0141 -107865.8259 4381.6113 0.0000 0.0000 0.0000 -90743.5093 0.0000 -90743.5093 -90743.5093 0.0000 -4087.7397 -4102.2903 373612.4489 -4087.7397 -4102.2903 LINE MINIMIZER BRACKET: DX 4.18128e-07 3.76316e-07 DU -0.000474755 0.00405517 DUDX -22.5369 -19.1267 -16.0853 PRESSURE: 1752 -4246.36 -39.4621 -25.7142 -39.4621 -4261.15 65.0181 -25.7142 65.0181 -3755.73 GPRESSURE: 1752 -4264.05 -35.2683 -26.6201 -40.0039 -4277.38 59.8825 -30.3931 61.2292 -3765.46 ENERGY: 1752 3086.8354 4008.0880 5633.7653 12.0141 -107865.8263 4381.6102 0.0000 0.0000 0.0000 -90743.5133 0.0000 -90743.5133 -90743.5133 0.0000 -4087.7467 -4102.2968 373612.4489 -4087.7467 -4102.2968 LINE MINIMIZER REDUCING GRADIENT FROM 11455.6 TO 11.4556 PRESSURE: 1753 -4254.58 -34.7838 -26.6177 -34.7838 -4263.92 63.3416 -26.6177 63.3416 -3766.71 GPRESSURE: 1753 -4264.2 -33.8709 -27.6111 -37.3002 -4274.04 60.0959 -32.4683 61.8505 -3769.79 ENERGY: 1753 3088.4494 4008.3870 5633.6500 11.8350 -107874.2758 4383.3612 0.0000 0.0000 0.0000 -90748.5931 0.0000 -90748.5931 -90748.5931 0.0000 -4095.0677 -4102.6729 373612.4489 -4095.0677 -4102.6729 PRESSURE: 1754 -4265.27 -30.0136 -27.3937 -30.0136 -4269.34 61.6395 -27.3937 61.6395 -3780.42 GPRESSURE: 1754 -4264.44 -32.3728 -28.475 -34.5108 -4270.87 60.3436 -34.4187 62.5319 -3774.35 ENERGY: 1754 3093.2829 4009.7065 5633.6193 11.7234 -107882.7955 4385.4527 0.0000 0.0000 0.0000 -90749.0107 0.0000 -90749.0107 -90749.0107 0.0000 -4105.0069 -4103.2219 373612.4489 -4105.0069 -4103.2219 PRESSURE: 1755 -4294.03 -20.487 -28.988 -20.487 -4288.1 58.0202 -28.988 58.0202 -3816.08 GPRESSURE: 1755 -4265.19 -29.3774 -30.2104 -28.9913 -4265.08 60.8483 -38.3381 63.9648 -3784.2 ENERGY: 1755 3112.6609 4015.4089 5633.8074 11.7063 -107900.0877 4390.7232 0.0000 0.0000 0.0000 -90735.7810 0.0000 -90735.7810 -90735.7810 0.0000 -4132.7382 -4104.8216 373612.4489 -4132.7382 -4104.8216 LINE MINIMIZER BRACKET: DX 0.000645986 0.00129197 DU -0.417598 13.2297 DUDX -4279.13 2938.83 17538.1 PRESSURE: 1756 -4260.6 -31.9744 -27.1022 -31.9744 -4266.76 62.3474 -27.1022 62.3474 -3774.42 GPRESSURE: 1756 -4264.35 -32.9936 -28.1483 -35.6596 -4272.11 60.2459 -33.647 62.2525 -3772.4 ENERGY: 1756 3090.9119 4009.0423 5633.6217 11.7609 -107879.2724 4384.5534 0.0000 0.0000 0.0000 -90749.3822 0.0000 -90749.3822 -90749.3822 0.0000 -4100.5937 -4102.9525 373612.4489 -4100.5937 -4102.9525 LINE MINIMIZER BRACKET: DX 0.000381231 0.000264755 DU -0.789133 0.371534 DUDX -4279.13 -24.7295 2938.83 PRESSURE: 1757 -4261.04 -31.786 -27.1353 -31.786 -4267.02 62.272 -27.1353 62.272 -3774.98 GPRESSURE: 1757 -4264.35 -32.9403 -28.1852 -35.5527 -4272 60.2503 -33.7293 62.2751 -3772.58 ENERGY: 1757 3091.1246 4009.1010 5633.6208 11.7567 -107879.6237 4384.6406 0.0000 0.0000 0.0000 -90749.3800 0.0000 -90749.3800 -90749.3800 0.0000 -4101.0148 -4102.9777 373612.4489 -4101.0148 -4102.9777 LINE MINIMIZER BRACKET: DX 0.000381231 2.64755e-05 DU -0.789133 0.00222371 DUDX -4279.13 -24.7295 271.131 PRESSURE: 1758 -4260.65 -31.9522 -27.1083 -31.9522 -4266.79 62.3434 -27.1083 62.3434 -3774.48 GPRESSURE: 1758 -4264.34 -32.9864 -28.1553 -35.6463 -4272.1 60.2505 -33.6589 62.2596 -3772.42 ENERGY: 1758 3090.9358 4009.0489 5633.6216 11.7604 -107879.3125 4384.5633 0.0000 0.0000 0.0000 -90749.3825 0.0000 -90749.3825 -90749.3825 0.0000 -4100.6415 -4102.9554 373612.4489 -4100.6415 -4102.9554 LINE MINIMIZER BRACKET: DX 3.01105e-06 2.34645e-05 DU -0.000236083 0.00245979 DUDX -24.7295 8.94591 271.131 LINE MINIMIZER REDUCING GRADIENT FROM 11620 TO 11.62 PRESSURE: 1759 -4262.52 -33.8175 -23.8021 -33.8175 -4272.32 61.4514 -23.8021 61.4514 -3771.69 GPRESSURE: 1759 -4262.17 -36.2778 -26.6617 -37.5233 -4276.58 60.1501 -32.1911 62.6256 -3769.1 ENERGY: 1759 3090.8928 4006.7372 5633.4728 11.5970 -107883.8713 4386.4573 0.0000 0.0000 0.0000 -90754.7142 0.0000 -90754.7142 -90754.7142 0.0000 -4102.1735 -4102.6162 373612.4489 -4102.1735 -4102.6162 PRESSURE: 1760 -4267.07 -35.6627 -20.5204 -35.6627 -4280.39 60.4886 -20.5204 60.4886 -3771.6 GPRESSURE: 1760 -4260.28 -39.561 -25.1726 -39.4066 -4281.1 60.032 -30.7145 62.9895 -3765.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 3093.5543 4005.3272 5633.4100 11.5634 -107888.5343 4388.6822 0.0000 0.0000 0.0000 -90755.9972 0.0000 -90755.9972 -90755.9972 0.0000 -4106.3511 -4102.4404 373612.4489 -4106.3511 -4102.4404 PRESSURE: 1761 -4284.05 -39.0035 -14.0536 -39.0035 -4304.36 58.5571 -14.0536 58.5571 -3779.08 GPRESSURE: 1761 -4257.14 -45.8174 -22.155 -42.8999 -4290.43 59.9408 -27.7376 63.9351 -3759.65 ENERGY: 1761 3106.9931 4005.2145 5633.5409 11.8752 -107898.0705 4394.1811 0.0000 0.0000 0.0000 -90746.2657 0.0000 -90746.2657 -90746.2657 0.0000 -4122.4960 -4102.4054 373612.4489 -4122.4960 -4102.4054 LINE MINIMIZER BRACKET: DX 0.000634637 0.00126927 DU -1.28301 9.73157 DUDX -5212.75 1209.41 14128.1 PRESSURE: 1762 -4266.03 -35.2954 -21.136 -35.2954 -4278.66 60.6391 -21.136 60.6391 -3771.45 GPRESSURE: 1762 -4260.63 -38.9248 -25.4531 -39.0308 -4280.23 60.0203 -30.9956 62.8857 -3766.56 ENERGY: 1762 3092.8505 4005.5225 5633.4152 11.5599 -107887.6622 4388.2400 0.0000 0.0000 0.0000 -90756.0741 0.0000 -90756.0741 -90756.0741 0.0000 -4105.3773 -4102.4705 373612.4489 -4105.3773 -4102.4705 LINE MINIMIZER BRACKET: DX 0.000515862 0.000118775 DU -1.35982 0.0768136 DUDX -5212.75 5.94997 1209.41 LINE MINIMIZER REDUCING GRADIENT FROM 10924.4 TO 10.9244 PRESSURE: 1763 -4266.95 -35.3309 -23.2204 -35.3309 -4279.03 63.7541 -23.2204 63.7541 -3775.02 GPRESSURE: 1763 -4263.02 -37.0836 -27.579 -36.4156 -4282.97 62.2309 -32.3849 65.3375 -3770.31 ENERGY: 1763 3090.7057 4002.3945 5633.1467 11.6866 -107889.3700 4390.0757 0.0000 0.0000 0.0000 -90761.3607 0.0000 -90761.3607 -90761.3607 0.0000 -4107.0012 -4105.4332 373612.4489 -4107.0012 -4105.4332 PRESSURE: 1764 -4270.28 -35.3148 -25.3877 -35.3148 -4281.91 66.7815 -25.3877 66.7815 -3781.1 GPRESSURE: 1764 -4265.63 -35.2367 -29.7398 -33.8103 -4285.81 64.4471 -33.8093 67.8087 -3774.27 ENERGY: 1764 3090.8879 4000.1112 5632.9294 11.9063 -107891.2102 4392.2008 0.0000 0.0000 0.0000 -90763.1746 0.0000 -90763.1746 -90763.1746 0.0000 -4111.0978 -4108.5718 373612.4489 -4111.0978 -4108.5718 PRESSURE: 1765 -4283.83 -34.9183 -29.9406 -34.9183 -4294.95 72.1801 -29.9406 72.1801 -3800.32 GPRESSURE: 1765 -4271.19 -31.3084 -34.1418 -28.4385 -4291.52 68.5507 -36.7684 72.4585 -3782.39 ENERGY: 1765 3098.2552 3998.0809 5632.6471 12.6275 -107894.9863 4397.3590 0.0000 0.0000 0.0000 -90756.0166 0.0000 -90756.0166 -90756.0166 0.0000 -4126.3691 -4115.0358 373612.4489 -4126.3691 -4115.0358 LINE MINIMIZER BRACKET: DX 0.000646679 0.00129336 DU -1.81385 7.15803 DUDX -5472.43 -0.644553 11037.8 PRESSURE: 1766 -4271.22 -35.3202 -25.8457 -35.3202 -4282.74 67.3833 -25.8457 67.3833 -3782.52 GPRESSURE: 1766 -4266.16 -34.8799 -30.1893 -33.3039 -4286.34 64.9019 -34.1126 68.3146 -3775 ENERGY: 1766 3091.2039 3999.7560 5632.8920 11.9615 -107891.5433 4392.6614 0.0000 0.0000 0.0000 -90763.0686 0.0000 -90763.0686 -90763.0686 0.0000 -4112.1607 -4109.1675 373612.4489 -4112.1607 -4109.1675 LINE MINIMIZER BRACKET: DX 0.000646679 0.000129336 DU -1.81385 0.106002 DUDX -5472.43 -0.644553 1096.84 PRESSURE: 1767 -4270.36 -35.3105 -25.4309 -35.3105 -4281.97 66.8459 -25.4309 66.8459 -3781.24 GPRESSURE: 1767 -4265.67 -35.1953 -29.7816 -33.7547 -4285.85 64.4966 -33.8365 67.863 -3774.35 ENERGY: 1767 3090.9153 4000.0742 5632.9255 11.9117 -107891.2345 4392.2463 0.0000 0.0000 0.0000 -90763.1615 0.0000 -90763.1615 -90763.1615 0.0000 -4111.1906 -4108.6222 373612.4489 -4111.1906 -4108.6222 LINE MINIMIZER BRACKET: DX 0.000646679 1.29336e-05 DU -1.81385 0.0130744 DUDX -5472.43 -0.644553 108.968 PRESSURE: 1768 -4270.29 -35.3133 -25.3916 -35.3133 -4281.92 66.7886 -25.3916 66.7886 -3781.12 GPRESSURE: 1768 -4265.64 -35.2312 -29.7432 -33.8037 -4285.82 64.4526 -33.8115 67.8144 -3774.29 ENERGY: 1768 3090.8906 4000.1075 5632.9290 11.9068 -107891.2169 4392.2053 0.0000 0.0000 0.0000 -90763.1776 0.0000 -90763.1776 -90763.1776 0.0000 -4111.1115 -4108.5812 373612.4489 -4111.1115 -4108.5812 LINE MINIMIZER BRACKET: DX 1.29336e-06 1.16402e-05 DU -0.00304641 0.0161208 DUDX -0.644553 10.3067 108.968 LINE MINIMIZER REDUCING GRADIENT FROM 11005.2 TO 11.0052 PRESSURE: 1769 -4282.78 -33.7951 -24.5097 -33.7951 -4288.9 66.2661 -24.5097 66.2661 -3793.08 GPRESSURE: 1769 -4272.2 -35.8156 -27.2257 -34.0002 -4283.81 64.8903 -30.1161 68.1502 -3780.9 ENERGY: 1769 3091.3965 3998.6944 5632.5898 12.0740 -107896.8958 4394.0267 0.0000 0.0000 0.0000 -90768.1144 0.0000 -90768.1144 -90768.1144 0.0000 -4121.5875 -4112.3035 373612.4489 -4121.5875 -4112.3035 PRESSURE: 1770 -4297.79 -32.2701 -23.5296 -32.2701 -4298.42 65.6787 -23.5296 65.6787 -3807.5 GPRESSURE: 1770 -4279.1 -36.4502 -24.6195 -34.2683 -4281.98 65.3458 -26.3345 68.5069 -3787.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 3094.7227 3998.1428 5632.3127 12.3035 -107902.7007 4396.1110 0.0000 0.0000 0.0000 -90769.1081 0.0000 -90769.1081 -90769.1081 0.0000 -4134.5688 -4116.2783 373612.4489 -4134.5688 -4116.2783 PRESSURE: 1771 -4335.26 -29.0823 -21.5133 -29.0823 -4325.06 64.3116 -21.5133 64.3116 -3843.55 GPRESSURE: 1771 -4293.77 -37.7754 -19.3496 -34.9324 -4278.86 66.3295 -18.7296 69.2943 -3802 ENERGY: 1771 3109.8705 3999.6262 5631.9459 12.9514 -107914.6193 4401.0999 0.0000 0.0000 0.0000 -90759.1253 0.0000 -90759.1253 -90759.1253 0.0000 -4167.9532 -4124.8757 373612.4489 -4167.9532 -4124.8757 LINE MINIMIZER BRACKET: DX 0.000635428 0.00127086 DU -0.993718 9.98276 DUDX -4738.41 1551.22 14232 PRESSURE: 1772 -4293.8 -32.6713 -23.8074 -32.6713 -4295.8 65.8301 -23.8074 65.8301 -3803.7 GPRESSURE: 1772 -4277.33 -36.3071 -25.3009 -34.2157 -4282.41 65.2312 -27.3083 68.4175 -3786.05 ENERGY: 1772 3093.6305 3998.1995 5632.3759 12.2405 -107901.2425 4395.5670 0.0000 0.0000 0.0000 -90769.2291 0.0000 -90769.2291 -90769.2291 0.0000 -4131.1017 -4115.2638 373612.4489 -4131.1017 -4115.2638 LINE MINIMIZER BRACKET: DX 0.000477215 0.000158213 DU -1.11469 0.120975 DUDX -4738.41 -17.2581 1551.22 PRESSURE: 1773 -4294.2 -32.6269 -23.7794 -32.6269 -4296.07 65.8105 -23.7794 65.8105 -3804.1 GPRESSURE: 1773 -4277.52 -36.3169 -25.2326 -34.2165 -4282.38 65.2378 -27.21 68.422 -3786.24 ENERGY: 1773 3093.7319 3998.1915 5632.3694 12.2466 -107901.4020 4395.6207 0.0000 0.0000 0.0000 -90769.2420 0.0000 -90769.2420 -90769.2420 0.0000 -4131.4560 -4115.3791 373612.4489 -4131.4560 -4115.3791 LINE MINIMIZER BRACKET: DX 1.58213e-05 0.000142391 DU -0.0129684 0.133944 DUDX -17.2581 139.465 1551.22 PRESSURE: 1774 -4294.16 -32.6308 -23.7859 -32.6308 -4296.04 65.8103 -23.7859 65.8103 -3804.06 GPRESSURE: 1774 -4277.5 -36.3153 -25.2434 -34.2157 -4282.38 65.2348 -27.2235 68.4191 -3786.23 ENERGY: 1774 3093.7217 3998.1922 5632.3700 12.2460 -107901.3886 4395.6153 0.0000 0.0000 0.0000 -90769.2434 0.0000 -90769.2434 -90769.2434 0.0000 -4131.4231 -4115.3701 373612.4489 -4131.4231 -4115.3701 LINE MINIMIZER BRACKET: DX 1.42391e-05 1.58213e-06 DU -0.0143586 0.00139019 DUDX -17.2581 123.788 139.465 PRESSURE: 1775 -4294.13 -32.6346 -23.7878 -32.6346 -4296.02 65.8122 -23.7878 65.8122 -3804.03 GPRESSURE: 1775 -4277.49 -36.3142 -25.249 -34.2155 -4282.39 65.2343 -27.2317 68.4187 -3786.21 ENERGY: 1775 3093.7125 3998.1930 5632.3706 12.2454 -107901.3754 4395.6105 0.0000 0.0000 0.0000 -90769.2434 0.0000 -90769.2434 -90769.2434 0.0000 -4131.3924 -4115.3610 373612.4489 -4131.3924 -4115.3610 LINE MINIMIZER BRACKET: DX 1.42391e-06 1.58213e-06 DU -7.99721e-06 0.00139019 DUDX 109.672 123.788 139.465 PRESSURE: 1776 -4294.16 -32.6308 -23.7859 -32.6308 -4296.04 65.8103 -23.7859 65.8103 -3804.06 GPRESSURE: 1776 -4277.5 -36.3153 -25.2434 -34.2157 -4282.38 65.2348 -27.2235 68.4191 -3786.23 ENERGY: 1776 3093.7217 3998.1922 5632.3700 12.2460 -107901.3886 4395.6153 0.0000 0.0000 0.0000 -90769.2434 0.0000 -90769.2434 -90769.2434 0.0000 -4131.4231 -4115.3701 373612.4489 -4131.4231 -4115.3701 LINE MINIMIZER REDUCING GRADIENT FROM 12854.1 TO 12.8541 PRESSURE: 1777 -4304.05 -33.2746 -25.8759 -33.2746 -4306.67 62.3607 -25.8759 62.3607 -3803.47 GPRESSURE: 1777 -4277.67 -38.0613 -25.5437 -35.6391 -4280.51 61.9191 -26.202 65.9247 -3780.14 ENERGY: 1777 3095.2933 3998.6914 5631.9067 12.2988 -107910.1772 4397.4530 0.0000 0.0000 0.0000 -90774.5340 0.0000 -90774.5340 -90774.5340 0.0000 -4138.0644 -4112.7743 373612.4489 -4138.0644 -4112.7743 PRESSURE: 1778 -4316.66 -33.7755 -27.9137 -33.7755 -4320.27 58.7959 -27.9137 58.7959 -3805.53 GPRESSURE: 1778 -4278.05 -39.7249 -25.7722 -37.0136 -4278.93 58.5997 -25.1074 63.4199 -3774.08 ENERGY: 1778 3099.9886 4000.1778 5631.5272 12.4555 -107918.9672 4399.5658 0.0000 0.0000 0.0000 -90775.2523 0.0000 -90775.2523 -90775.2523 0.0000 -4147.4836 -4110.3515 373612.4489 -4147.4836 -4110.3515 PRESSURE: 1779 -4350.39 -34.6434 -31.8947 -34.6434 -4356.42 51.1225 -31.8947 51.1225 -3818.43 GPRESSURE: 1779 -4279.73 -43.1526 -26.0901 -39.9123 -4276.75 51.714 -22.8022 58.1923 -3762.88 ENERGY: 1779 3118.8008 4006.1126 5631.0286 13.0704 -107936.9844 4404.6541 0.0000 0.0000 0.0000 -90763.3178 0.0000 -90763.3178 -90763.3178 0.0000 -4175.0807 -4106.4500 373612.4489 -4175.0807 -4106.4500 LINE MINIMIZER BRACKET: DX 0.000579306 0.00115861 DU -0.718281 11.9345 DUDX -5142.49 2598.25 18215.7 PRESSURE: 1780 -4312.08 -33.6249 -27.2214 -33.6249 -4315.35 60.036 -27.2214 60.036 -3804.53 GPRESSURE: 1780 -4277.89 -39.1732 -25.6915 -36.555 -4279.45 59.7432 -25.4741 64.2918 -3776.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 3098.0491 3999.5642 5631.6461 12.3910 -107915.9955 4398.8193 0.0000 0.0000 0.0000 -90775.5258 0.0000 -90775.5258 -90775.5258 0.0000 -4143.9884 -4111.1558 373612.4489 -4143.9884 -4111.1558 LINE MINIMIZER BRACKET: DX 0.000383224 0.000196082 DU -0.991802 0.273521 DUDX -5142.49 -25.7842 2598.25 PRESSURE: 1781 -4312.52 -33.6481 -27.291 -33.6481 -4315.83 59.9119 -27.291 59.9119 -3804.62 GPRESSURE: 1781 -4277.9 -39.2367 -25.7006 -36.6091 -4279.41 59.6269 -25.4384 64.2033 -3775.92 ENERGY: 1781 3098.2269 3999.6205 5631.6338 12.3969 -107916.2912 4398.8925 0.0000 0.0000 0.0000 -90775.5207 0.0000 -90775.5207 -90775.5207 0.0000 -4144.3222 -4111.0734 373612.4489 -4144.3222 -4111.0734 LINE MINIMIZER BRACKET: DX 0.000383224 1.96082e-05 DU -0.991802 0.00509533 DUDX -5142.49 -25.7842 236.428 PRESSURE: 1782 -4312.12 -33.6267 -27.23 -33.6267 -4315.41 60.0215 -27.23 60.0215 -3804.54 GPRESSURE: 1782 -4277.89 -39.1789 -25.6941 -36.5596 -4279.45 59.7295 -25.4724 64.2807 -3776.1 ENERGY: 1782 3098.0667 3999.5698 5631.6449 12.3916 -107916.0265 4398.8266 0.0000 0.0000 0.0000 -90775.5269 0.0000 -90775.5269 -90775.5269 0.0000 -4144.0232 -4111.1493 373612.4489 -4144.0232 -4111.1493 LINE MINIMIZER BRACKET: DX 1.96082e-06 1.76474e-05 DU -0.0011497 0.00624502 DUDX -25.7842 0.413784 236.428 LINE MINIMIZER REDUCING GRADIENT FROM 11958.3 TO 11.9583 PRESSURE: 1783 -4306.24 -36.6409 -25.9144 -36.6409 -4306.14 62.1868 -25.9144 62.1868 -3802.35 GPRESSURE: 1783 -4275.82 -40.9781 -25.7489 -37.988 -4275.3 59.3954 -23.6742 64.6585 -3776.38 ENERGY: 1783 3096.2291 4000.9959 5631.1827 12.3226 -107922.2967 4400.7821 0.0000 0.0000 0.0000 -90780.7841 0.0000 -90780.7841 -90780.7841 0.0000 -4138.2421 -4109.1691 373612.4489 -4138.2421 -4109.1691 PRESSURE: 1784 -4303.01 -39.5332 -24.6738 -39.5332 -4299.57 64.3564 -24.6738 64.3564 -3802.91 GPRESSURE: 1784 -4273.99 -42.7551 -25.839 -39.4126 -4271.32 59.1652 -21.9179 65.1354 -3777.06 ENERGY: 1784 3096.9144 4003.3753 5630.7850 12.3557 -107928.7262 4402.9963 0.0000 0.0000 0.0000 -90782.2996 0.0000 -90782.2996 -90782.2996 0.0000 -4135.1637 -4107.4567 373612.4489 -4135.1637 -4107.4567 PRESSURE: 1785 -4304.48 -44.9106 -22.2032 -44.9106 -4294.15 68.0713 -22.2032 68.0713 -3811.58 GPRESSURE: 1785 -4270.99 -46.2138 -25.9318 -42.2438 -4263.48 58.4018 -18.3207 65.7782 -3778.83 ENERGY: 1785 3105.8924 4010.9936 5630.1905 12.7292 -107941.7215 4408.2338 0.0000 0.0000 0.0000 -90773.6819 0.0000 -90773.6819 -90773.6819 0.0000 -4136.7388 -4104.4314 373612.4489 -4136.7388 -4104.4314 LINE MINIMIZER BRACKET: DX 0.000599639 0.00119928 DU -1.51551 8.61769 DUDX -5613.48 757.935 13626 PRESSURE: 1786 -4303.24 -39.205 -24.8284 -39.205 -4300.19 64.1169 -24.8284 64.1169 -3802.74 GPRESSURE: 1786 -4274.18 -42.5507 -25.8412 -39.2481 -4271.76 59.1963 -22.133 65.086 -3777 ENERGY: 1786 3096.7064 4003.0522 5630.8275 12.3467 -107927.9826 4402.7275 0.0000 0.0000 0.0000 -90782.3224 0.0000 -90782.3224 -90782.3224 0.0000 -4135.3875 -4107.6473 373612.4489 -4135.3875 -4107.6473 LINE MINIMIZER BRACKET: DX 0.000530469 6.91695e-05 DU -1.53831 0.0227942 DUDX -5613.48 21.2634 757.935 PRESSURE: 1787 -4303.42 -38.9332 -24.9406 -38.9332 -4300.68 63.9288 -24.9406 63.9288 -3802.6 GPRESSURE: 1787 -4274.31 -42.3747 -25.8367 -39.1019 -4272.1 59.219 -22.2918 65.0438 -3776.92 ENERGY: 1787 3096.5697 4002.8130 5630.8607 12.3407 -107927.3977 4402.5237 0.0000 0.0000 0.0000 -90782.2900 0.0000 -90782.2900 -90782.2900 0.0000 -4135.5669 -4107.7788 373612.4489 -4135.5669 -4107.7788 LINE MINIMIZER BRACKET: DX 5.30469e-05 6.91695e-05 DU -0.0323797 0.0227942 DUDX -543.524 21.2634 757.935 PRESSURE: 1788 -4303.26 -39.1775 -24.8426 -39.1775 -4300.23 64.0999 -24.8426 64.0999 -3802.73 GPRESSURE: 1788 -4274.2 -42.5322 -25.8438 -39.2334 -4271.8 59.2004 -22.1516 65.0839 -3776.99 ENERGY: 1788 3096.6918 4003.0279 5630.8308 12.3460 -107927.9260 4402.7070 0.0000 0.0000 0.0000 -90782.3225 0.0000 -90782.3225 -90782.3225 0.0000 -4135.4065 -4107.6623 373612.4489 -4135.4065 -4107.6623 LINE MINIMIZER BRACKET: DX 4.77422e-05 5.30469e-06 DU -0.0324197 4.00113e-05 DUDX -543.524 -35.1841 21.2634 LINE MINIMIZER REDUCING GRADIENT FROM 10676.2 TO 10.6762 PRESSURE: 1789 -4283.6 -41.0256 -24.0666 -41.0256 -4278.22 62.8521 -24.0666 62.8521 -3789.6 GPRESSURE: 1789 -4270.6 -42.9745 -27.45 -39.7071 -4267.76 58.7273 -22.6768 63.0597 -3778.4 ENERGY: 1789 3092.9866 4004.2109 5630.5269 12.1211 -107931.8355 4404.5206 0.0000 0.0000 0.0000 -90787.4694 0.0000 -90787.4694 -90787.4694 0.0000 -4117.1414 -4105.5862 373612.4489 -4117.1414 -4105.5862 PRESSURE: 1790 -4266.1 -42.7111 -23.3495 -42.7111 -4258.63 61.6599 -23.3495 61.6599 -3778.95 GPRESSURE: 1790 -4267.02 -43.3498 -29.0997 -40.1332 -4263.89 58.3479 -23.2527 61.1344 -3780.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 3091.3261 4006.1377 5630.2617 11.9395 -107935.9181 4406.5664 0.0000 0.0000 0.0000 -90789.6867 0.0000 -90789.6867 -90789.6867 0.0000 -4101.2262 -4103.6974 373612.4489 -4101.2262 -4103.6974 PRESSURE: 1791 -4237.79 -45.8656 -21.8798 -45.8656 -4226.58 58.9965 -21.8798 58.9965 -3764.43 GPRESSURE: 1791 -4260.19 -44.1857 -32.3031 -41.1116 -4256.47 57.4523 -24.3427 57.1295 -3784.23 ENERGY: 1791 3094.1466 4012.2186 5629.8472 11.7048 -107944.4485 4411.3802 0.0000 0.0000 0.0000 -90785.1511 0.0000 -90785.1511 -90785.1511 0.0000 -4076.2677 -4100.2992 373612.4489 -4076.2677 -4100.2992 LINE MINIMIZER BRACKET: DX 0.000626962 0.00125392 DU -2.21734 4.53557 DUDX -5885.33 -1087.79 8555.97 PRESSURE: 1792 -4262.42 -43.0919 -23.189 -43.0919 -4254.45 61.3573 -23.189 61.3573 -3776.78 GPRESSURE: 1792 -4266.26 -43.4403 -29.4798 -40.2358 -4263.03 58.2397 -23.3906 60.6674 -3780.58 ENERGY: 1792 3091.2332 4006.6889 5630.2059 11.9036 -107936.8896 4407.0730 0.0000 0.0000 0.0000 -90789.7849 0.0000 -90789.7849 -90789.7849 0.0000 -4097.8837 -4103.2894 373612.4489 -4097.8837 -4103.2894 LINE MINIMIZER BRACKET: DX 0.000144956 0.00110897 DU -0.0982232 4.63379 DUDX -1087.79 22.7624 8555.97 PRESSURE: 1793 -4262.79 -43.0554 -23.21 -43.0554 -4254.84 61.3785 -23.21 61.3785 -3776.99 GPRESSURE: 1793 -4266.34 -43.4326 -29.4472 -40.2264 -4263.09 58.2412 -23.3821 60.7051 -3780.54 ENERGY: 1793 3091.2376 4006.6320 5630.2114 11.9071 -107936.7828 4407.0218 0.0000 0.0000 0.0000 -90789.7729 0.0000 -90789.7729 -90789.7729 0.0000 -4098.2027 -4103.3202 373612.4489 -4098.2027 -4103.3202 LINE MINIMIZER BRACKET: DX 1.44956e-05 0.00110897 DU -0.0120269 4.63379 DUDX -88.2453 22.7624 8555.97 PRESSURE: 1794 -4262.46 -43.0885 -23.1919 -43.0885 -4254.49 61.3606 -23.1919 61.3606 -3776.8 GPRESSURE: 1794 -4266.27 -43.4401 -29.477 -40.2352 -4263.04 58.2409 -23.3904 60.6725 -3780.58 ENERGY: 1794 3091.2336 4006.6832 5630.2065 11.9039 -107936.8834 4407.0679 0.0000 0.0000 0.0000 -90789.7882 0.0000 -90789.7882 -90789.7882 0.0000 -4097.9201 -4103.2970 373612.4489 -4097.9201 -4103.2970 LINE MINIMIZER BRACKET: DX 1.30461e-05 1.44956e-06 DU -0.0153156 0.00328876 DUDX -88.2453 11.6571 22.7624 PRESSURE: 1795 -4262.49 -43.0853 -23.1947 -43.0853 -4254.52 61.3617 -23.1947 61.3617 -3776.82 GPRESSURE: 1795 -4266.28 -43.4391 -29.4748 -40.2337 -4263.04 58.2406 -23.3905 60.6749 -3780.57 ENERGY: 1795 3091.2340 4006.6781 5630.2070 11.9043 -107936.8698 4407.0633 0.0000 0.0000 0.0000 -90789.7832 0.0000 -90789.7832 -90789.7832 0.0000 -4097.9447 -4103.2957 373612.4489 -4097.9447 -4103.2957 LINE MINIMIZER BRACKET: DX 1.30461e-06 1.44956e-06 DU -0.00497622 0.00328876 DUDX 1.69185 11.6571 22.7624 PRESSURE: 1796 -4262.46 -43.0885 -23.1919 -43.0885 -4254.49 61.3606 -23.1919 61.3606 -3776.8 GPRESSURE: 1796 -4266.27 -43.4401 -29.477 -40.2351 -4263.04 58.2409 -23.3904 60.6725 -3780.58 ENERGY: 1796 3091.2336 4006.6832 5630.2065 11.9039 -107936.8834 4407.0679 0.0000 0.0000 0.0000 -90789.7882 0.0000 -90789.7882 -90789.7882 0.0000 -4097.9201 -4103.2970 373612.4489 -4097.9201 -4103.2970 LINE MINIMIZER REDUCING GRADIENT FROM 13552.7 TO 13.5527 PRESSURE: 1797 -4251.81 -44.1277 -24.9506 -44.1277 -4250.69 62.7075 -24.9506 62.7075 -3762.44 GPRESSURE: 1797 -4264.16 -43.1747 -30.9112 -40.4775 -4264.23 60.304 -25.0733 62.0473 -3772.19 ENERGY: 1797 3090.1688 4008.5450 5629.9511 11.7003 -107945.2988 4409.4884 0.0000 0.0000 0.0000 -90795.4452 0.0000 -90795.4452 -90795.4452 0.0000 -4088.3145 -4100.1905 373612.4489 -4088.3145 -4100.1905 PRESSURE: 1798 -4244.06 -45.0836 -26.8609 -45.0836 -4249.78 63.9557 -26.8609 63.9557 -3750.68 GPRESSURE: 1798 -4262.23 -42.8947 -32.4589 -40.7248 -4265.53 62.292 -26.8776 63.3591 -3763.77 ENERGY: 1798 3091.7328 4011.2473 5629.7544 11.5703 -107953.7743 4412.2092 0.0000 0.0000 0.0000 -90797.2602 0.0000 -90797.2602 -90797.2602 0.0000 -4081.5074 -4097.1769 373612.4489 -4081.5074 -4097.1769 PRESSURE: 1799 -4237.02 -46.6162 -31.0949 -46.6162 -4256.51 66.3297 -31.0949 66.3297 -3735.18 GPRESSURE: 1799 -4258.68 -42.1512 -35.8693 -41.117 -4268.34 66.2421 -30.8069 65.9664 -3747.01 ENERGY: 1799 3102.7909 4019.1808 5629.5344 11.5265 -107970.8757 4418.5921 0.0000 0.0000 0.0000 -90789.2511 0.0000 -90789.2511 -90789.2511 0.0000 -4076.2347 -4091.3469 373612.4489 -4076.2347 -4091.3469 LINE MINIMIZER BRACKET: DX 0.00054893 0.00109786 DU -1.81499 8.00909 DUDX -6697.16 188.789 14106 PRESSURE: 1800 -4244.69 -44.9941 -26.6647 -44.9941 -4249.76 63.8351 -26.6647 63.8351 -3751.7 GPRESSURE: 1800 -4262.4 -42.9262 -32.302 -40.7015 -4265.41 62.0987 -26.6936 63.2321 -3764.57 TIMING: 1800 CPU: 296.462, 0.158533/step Wall: 296.462, 0.158533/step, 0.0968816 hours remaining, 2588.867188 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 3091.4579 4010.9392 5629.7715 11.5800 -107952.9130 4411.9233 0.0000 0.0000 0.0000 -90797.2410 0.0000 -90797.2410 -90797.2410 0.0000 -4082.0510 -4097.4625 373612.4489 -4082.0510 -4097.4625 LINE MINIMIZER BRACKET: DX 5.4893e-05 0.00109786 DU -0.0191743 8.00909 DUDX -501.457 188.789 14106 PRESSURE: 1801 -4244.17 -45.0656 -26.8358 -45.0656 -4249.77 63.9267 -26.8358 63.9267 -3750.86 GPRESSURE: 1801 -4262.26 -42.898 -32.4396 -40.7182 -4265.51 62.2512 -26.8541 63.3296 -3763.91 ENERGY: 1801 3091.6827 4011.1926 5629.7574 11.5720 -107953.6224 4412.1588 0.0000 0.0000 0.0000 -90797.2588 0.0000 -90797.2588 -90797.2588 0.0000 -4081.6001 -4097.2263 373612.4489 -4081.6001 -4097.2263 LINE MINIMIZER BRACKET: DX 9.62959e-06 0.00109786 DU -0.00136101 8.00909 DUDX 67.7673 188.789 14106 PRESSURE: 1802 -4244.06 -45.0836 -26.8609 -45.0836 -4249.78 63.9557 -26.8609 63.9557 -3750.68 GPRESSURE: 1802 -4262.23 -42.8947 -32.4589 -40.7248 -4265.53 62.292 -26.8776 63.3591 -3763.77 ENERGY: 1802 3091.7328 4011.2473 5629.7544 11.5703 -107953.7743 4412.2092 0.0000 0.0000 0.0000 -90797.2602 0.0000 -90797.2602 -90797.2602 0.0000 -4081.5074 -4097.1769 373612.4489 -4081.5074 -4097.1769 LINE MINIMIZER REDUCING GRADIENT FROM 13587.7 TO 13.5877 PRESSURE: 1803 -4241.88 -42.7151 -27.0895 -42.7151 -4250.52 65.4366 -27.0895 65.4366 -3760 GPRESSURE: 1803 -4259.24 -42.0575 -31.8428 -40.7049 -4262.07 63.1441 -27.1316 64.3117 -3766.34 ENERGY: 1803 3092.3014 4012.4555 5629.5622 11.6012 -107963.4795 4414.9430 0.0000 0.0000 0.0000 -90802.6162 0.0000 -90802.6162 -90802.6162 0.0000 -4084.1332 -4095.8826 373612.4489 -4084.1332 -4095.8826 PRESSURE: 1804 -4242.51 -40.2598 -27.2304 -40.2598 -4254.27 66.8727 -27.2304 66.8727 -3772.11 GPRESSURE: 1804 -4256.31 -41.2271 -31.103 -40.693 -4258.76 64.0203 -27.2533 65.2928 -3769.04 ENERGY: 1804 3095.5720 4014.6116 5629.4225 11.7112 -107973.2401 4417.9717 0.0000 0.0000 0.0000 -90803.9511 0.0000 -90803.9511 -90803.9511 0.0000 -4089.6306 -4094.7026 373612.4489 -4089.6306 -4094.7026 PRESSURE: 1805 -4252.5 -35.0023 -27.6824 -35.0023 -4271.28 69.1324 -27.6824 69.1324 -3804.87 GPRESSURE: 1805 -4250.89 -39.4824 -29.6829 -40.6362 -4253.14 65.3991 -27.5622 66.8694 -3774.97 ENERGY: 1805 3110.2751 4021.7567 5629.2992 12.1728 -107993.2503 4424.9575 0.0000 0.0000 0.0000 -90794.7890 0.0000 -90794.7890 -90794.7890 0.0000 -4109.5492 -4093.0031 373612.4489 -4109.5492 -4093.0031 LINE MINIMIZER BRACKET: DX 0.000542708 0.00108542 DU -1.33482 9.16203 DUDX -6334.17 953.286 15687.8 PRESSURE: 1806 -4242.23 -40.5801 -27.1968 -40.5801 -4253.56 66.6592 -27.1968 66.6592 -3770.22 GPRESSURE: 1806 -4256.69 -41.3155 -31.1939 -40.6656 -4259.2 63.8805 -27.2235 65.1382 -3768.62 ENERGY: 1806 3094.9525 4014.2537 5629.4389 11.6910 -107971.8515 4417.5306 0.0000 0.0000 0.0000 -90803.9849 0.0000 -90803.9849 -90803.9849 0.0000 -4088.6678 -4094.8385 373612.4489 -4088.6678 -4094.8385 LINE MINIMIZER BRACKET: DX 0.000466913 7.57954e-05 DU -1.36864 0.0338232 DUDX -6334.17 -67.2159 953.286 PRESSURE: 1807 -4242.25 -40.5558 -27.1979 -40.5558 -4253.61 66.681 -27.1979 66.681 -3770.39 GPRESSURE: 1807 -4256.65 -41.3143 -31.1823 -40.6758 -4259.15 63.8952 -27.2238 65.1544 -3768.65 ENERGY: 1807 3095.0121 4014.2886 5629.4372 11.6930 -107971.9813 4417.5744 0.0000 0.0000 0.0000 -90803.9760 0.0000 -90803.9760 -90803.9760 0.0000 -4088.7521 -4094.8154 373612.4489 -4088.7521 -4094.8154 LINE MINIMIZER BRACKET: DX 0.000466913 7.57954e-06 DU -1.36864 0.00887887 DUDX -6334.17 -67.2159 34.8556 PRESSURE: 1808 -4242.23 -40.578 -27.1945 -40.578 -4253.56 66.6613 -27.1945 66.6613 -3770.24 GPRESSURE: 1808 -4256.69 -41.3158 -31.1904 -40.667 -4259.2 63.8818 -27.221 65.1397 -3768.63 ENERGY: 1808 3094.9584 4014.2571 5629.4387 11.6912 -107971.8683 4417.5349 0.0000 0.0000 0.0000 -90803.9878 0.0000 -90803.9878 -90803.9878 0.0000 -4088.6802 -4094.8401 373612.4489 -4088.6802 -4094.8401 LINE MINIMIZER BRACKET: DX 7.57954e-07 6.82159e-06 DU -0.00291825 0.0117971 DUDX -67.2159 -57.0033 34.8556 PRESSURE: 1809 -4242.23 -40.5765 -27.1934 -40.5765 -4253.57 66.6636 -27.1934 66.6636 -3770.26 GPRESSURE: 1809 -4256.68 -41.3166 -31.188 -40.6685 -4259.2 63.8837 -27.2198 65.1415 -3768.64 ENERGY: 1809 3094.9638 4014.2603 5629.4386 11.6914 -107971.8800 4417.5389 0.0000 0.0000 0.0000 -90803.9871 0.0000 -90803.9871 -90803.9871 0.0000 -4088.6878 -4094.8382 373612.4489 -4088.6878 -4094.8382 LINE MINIMIZER BRACKET: DX 7.57954e-07 6.82159e-07 DU -0.00291825 0.000710648 DUDX -67.2159 -57.0033 -47.8276 PRESSURE: 1810 -4242.23 -40.578 -27.1945 -40.578 -4253.56 66.6613 -27.1945 66.6613 -3770.24 GPRESSURE: 1810 -4256.69 -41.3158 -31.1904 -40.667 -4259.2 63.8818 -27.221 65.1397 -3768.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 3094.9584 4014.2571 5629.4387 11.6912 -107971.8683 4417.5349 0.0000 0.0000 0.0000 -90803.9878 0.0000 -90803.9878 -90803.9878 0.0000 -4088.6802 -4094.8401 373612.4489 -4088.6802 -4094.8401 LINE MINIMIZER REDUCING GRADIENT FROM 13229.9 TO 13.2299 PRESSURE: 1811 -4245.13 -39.8325 -27.9745 -39.8325 -4251.31 65.4986 -27.9745 65.4986 -3769.73 GPRESSURE: 1811 -4256.17 -39.9058 -30.8166 -39.5245 -4256.73 63.187 -27.7069 64.4854 -3767.25 ENERGY: 1811 3093.8205 4013.2016 5629.1401 11.7918 -107977.0257 4419.7543 0.0000 0.0000 0.0000 -90809.3175 0.0000 -90809.3175 -90809.3175 0.0000 -4088.7222 -4093.3836 373612.4489 -4088.7222 -4093.3836 PRESSURE: 1812 -4250.96 -38.8903 -28.7646 -38.8903 -4252.16 64.3653 -28.7646 64.3653 -3772.02 GPRESSURE: 1812 -4255.99 -38.3939 -30.4453 -38.2932 -4254.67 62.5895 -28.1933 63.9206 -3766.17 ENERGY: 1812 3095.1571 4013.0617 5628.8796 11.9361 -107982.4829 4422.2406 0.0000 0.0000 0.0000 -90811.2077 0.0000 -90811.2077 -90811.2077 0.0000 -4091.7157 -4092.2788 373612.4489 -4091.7157 -4092.2788 PRESSURE: 1813 -4270.7 -36.9424 -30.4033 -36.9424 -4262.26 61.9459 -30.4033 61.9459 -3784.56 GPRESSURE: 1813 -4255.84 -35.5947 -29.7295 -36.0558 -4250.88 61.3944 -29.2071 62.8184 -3764.43 ENERGY: 1813 3105.2743 4015.5340 5628.4754 12.3570 -107993.6329 4428.0571 0.0000 0.0000 0.0000 -90803.9351 0.0000 -90803.9351 -90803.9351 0.0000 -4105.8420 -4090.3868 373612.4489 -4105.8420 -4090.3868 LINE MINIMIZER BRACKET: DX 0.000550091 0.00110018 DU -1.89017 7.27254 DUDX -6668.72 -82.686 13215 PRESSURE: 1814 -4252.42 -38.7064 -28.9289 -38.7064 -4252.67 64.1554 -28.9289 64.1554 -3772.78 GPRESSURE: 1814 -4255.93 -38.1077 -30.3743 -38.0637 -4254.28 62.4924 -28.2957 63.8314 -3765.95 ENERGY: 1814 3095.7216 4013.1437 5628.8322 11.9703 -107983.5667 4422.7709 0.0000 0.0000 0.0000 -90811.1281 0.0000 -90811.1281 -90811.1281 0.0000 -4092.6230 -4092.0518 373612.4489 -4092.6230 -4092.0518 LINE MINIMIZER BRACKET: DX 0.000550091 0.000110018 DU -1.89017 0.0795395 DUDX -6668.72 -82.686 1238.64 PRESSURE: 1815 -4251.12 -38.874 -28.7736 -38.874 -4252.22 64.3409 -28.7736 64.3409 -3772.08 GPRESSURE: 1815 -4256 -38.3674 -30.4307 -38.2725 -4254.64 62.5778 -28.1964 63.9074 -3766.14 ENERGY: 1815 3095.2091 4013.0683 5628.8748 11.9395 -107982.5956 4422.2932 0.0000 0.0000 0.0000 -90811.2107 0.0000 -90811.2107 -90811.2107 0.0000 -4091.8063 -4092.2609 373612.4489 -4091.8063 -4092.2609 LINE MINIMIZER BRACKET: DX 1.10018e-05 9.90163e-05 DU -0.00309066 0.0826302 DUDX -82.686 49.3391 1238.64 PRESSURE: 1816 -4251.1 -38.8768 -28.7754 -38.8768 -4252.21 64.3429 -28.7754 64.3429 -3772.08 GPRESSURE: 1816 -4256 -38.3712 -30.4348 -38.2758 -4254.64 62.5785 -28.1989 63.9082 -3766.14 ENERGY: 1816 3095.2039 4013.0676 5628.8753 11.9391 -107982.5833 4422.2879 0.0000 0.0000 0.0000 -90811.2095 0.0000 -90811.2095 -90811.2095 0.0000 -4091.7960 -4092.2616 373612.4489 -4091.7960 -4092.2616 LINE MINIMIZER BRACKET: DX 1.10018e-06 9.90163e-05 DU -0.00127602 0.0826302 DUDX 36.1127 49.3391 1238.64 PRESSURE: 1817 -4251.12 -38.874 -28.7736 -38.874 -4252.22 64.3409 -28.7736 64.3409 -3772.08 GPRESSURE: 1817 -4256 -38.3674 -30.4307 -38.2725 -4254.64 62.5778 -28.1964 63.9074 -3766.14 ENERGY: 1817 3095.2091 4013.0683 5628.8748 11.9395 -107982.5956 4422.2932 0.0000 0.0000 0.0000 -90811.2108 0.0000 -90811.2108 -90811.2108 0.0000 -4091.8063 -4092.2609 373612.4489 -4091.8063 -4092.2609 LINE MINIMIZER REDUCING GRADIENT FROM 13288.6 TO 13.2886 PRESSURE: 1818 -4253.82 -38.5482 -24.8542 -38.5482 -4251.82 67.3618 -24.8542 67.3618 -3768.47 GPRESSURE: 1818 -4258.34 -39.2047 -25.5599 -38.7717 -4258.13 65.2217 -23.3907 66.9628 -3763.76 ENERGY: 1818 3092.7466 4010.2363 5628.5160 11.9189 -107984.7250 4424.6048 0.0000 0.0000 0.0000 -90816.7024 0.0000 -90816.7024 -90816.7024 0.0000 -4091.3737 -4093.4107 373612.4489 -4091.3737 -4093.4107 PRESSURE: 1819 -4259.2 -38.0726 -20.9333 -38.0726 -4254.19 70.3322 -20.9333 70.3322 -3767.42 GPRESSURE: 1819 -4260.83 -39.976 -20.6439 -39.2103 -4261.72 67.8631 -18.5514 70.0142 -3761.5 ENERGY: 1819 3092.5637 4008.3810 5628.2100 11.9551 -107986.8989 4427.1612 0.0000 0.0000 0.0000 -90818.6278 0.0000 -90818.6278 -90818.6278 0.0000 -4093.6030 -4094.6809 373612.4489 -4093.6030 -4094.6809 PRESSURE: 1820 -4278.27 -36.6937 -13.0654 -36.6937 -4267.74 76.0909 -13.0654 76.0909 -3773.11 GPRESSURE: 1820 -4266.53 -41.3669 -10.7246 -39.9573 -4269.73 73.0767 -8.72035 76.0673 -3757.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 3099.0627 4007.6040 5627.7590 12.1987 -107991.7232 4433.0559 0.0000 0.0000 0.0000 -90812.0428 0.0000 -90812.0428 -90812.0428 0.0000 -4106.3713 -4097.8928 373612.4489 -4106.3713 -4097.8928 LINE MINIMIZER BRACKET: DX 0.000541523 0.00108305 DU -1.92547 6.58501 DUDX -6866.72 -416.682 12624.2 PRESSURE: 1821 -4260.57 -37.9614 -20.1334 -37.9614 -4255.07 70.8942 -20.1334 70.8942 -3767.51 GPRESSURE: 1821 -4261.32 -40.1259 -19.643 -39.2947 -4262.52 68.3672 -17.5605 70.5995 -3761.05 ENERGY: 1821 3092.8010 4008.1273 5628.1552 11.9691 -107987.3527 4427.7029 0.0000 0.0000 0.0000 -90818.5972 0.0000 -90818.5972 -90818.5972 0.0000 -4094.3819 -4094.9621 373612.4489 -4094.3819 -4094.9621 LINE MINIMIZER BRACKET: DX 0.000541523 0.000108305 DU -1.92547 0.0306473 DUDX -6866.72 -416.682 877.504 PRESSURE: 1822 -4259.59 -38.0498 -20.6943 -38.0498 -4254.44 70.5139 -20.6943 70.5139 -3767.44 GPRESSURE: 1822 -4260.97 -40.0317 -20.3462 -39.2445 -4261.95 68.0264 -18.2558 70.2012 -3761.36 ENERGY: 1822 3092.6249 4008.3014 5628.1935 11.9590 -107987.0313 4427.3214 0.0000 0.0000 0.0000 -90818.6312 0.0000 -90818.6312 -90818.6312 0.0000 -4093.8213 -4094.7619 373612.4489 -4093.8213 -4094.7619 LINE MINIMIZER BRACKET: DX 3.22506e-05 7.6054e-05 DU -0.00335966 0.034007 DUDX -416.682 -31.4444 877.504 PRESSURE: 1823 -4259.7 -38.041 -20.6316 -38.041 -4254.52 70.549 -20.6316 70.549 -3767.44 GPRESSURE: 1823 -4261.02 -40.041 -20.2688 -39.2495 -4262.03 68.0575 -18.1798 70.2376 -3761.33 ENERGY: 1823 3092.6404 4008.2831 5628.1896 11.9600 -107987.0721 4427.3593 0.0000 0.0000 0.0000 -90818.6397 0.0000 -90818.6397 -90818.6397 0.0000 -4093.8840 -4094.7908 373612.4489 -4093.8840 -4094.7908 LINE MINIMIZER BRACKET: DX 7.6054e-06 6.84486e-05 DU -0.0084776 0.0424846 DUDX -31.4444 59.5477 877.504 PRESSURE: 1824 -4259.69 -38.042 -20.6374 -38.042 -4254.51 70.5446 -20.6374 70.5446 -3767.44 GPRESSURE: 1824 -4261.01 -40.0402 -20.2761 -39.2492 -4262.02 68.0536 -18.1869 70.233 -3761.33 ENERGY: 1824 3092.6389 4008.2849 5628.1900 11.9599 -107987.0695 4427.3555 0.0000 0.0000 0.0000 -90818.6403 0.0000 -90818.6403 -90818.6403 0.0000 -4093.8792 -4094.7894 373612.4489 -4093.8792 -4094.7894 LINE MINIMIZER BRACKET: DX 6.84486e-06 7.6054e-07 DU -0.00908717 0.000609571 DUDX -31.4444 50.4581 59.5477 PRESSURE: 1825 -4259.68 -38.0432 -20.6423 -38.0432 -4254.51 70.5413 -20.6423 70.5413 -3767.44 GPRESSURE: 1825 -4261.01 -40.0397 -20.2822 -39.2491 -4262.02 68.0507 -18.1931 70.2295 -3761.34 ENERGY: 1825 3092.6375 4008.2866 5628.1903 11.9598 -107987.0666 4427.3521 0.0000 0.0000 0.0000 -90818.6403 0.0000 -90818.6403 -90818.6403 0.0000 -4093.8743 -4094.7877 373612.4489 -4093.8743 -4094.7877 LINE MINIMIZER BRACKET: DX 6.16037e-06 6.84486e-07 DU -0.00909664 9.47682e-06 DUDX -31.4444 42.271 50.4581 PRESSURE: 1826 -4259.67 -38.0435 -20.648 -38.0435 -4254.5 70.5386 -20.648 70.5386 -3767.44 GPRESSURE: 1826 -4261 -40.0385 -20.2892 -39.2483 -4262.01 68.0482 -18.1999 70.2268 -3761.34 ENERGY: 1826 3092.6362 4008.2880 5628.1906 11.9597 -107987.0624 4427.3491 0.0000 0.0000 0.0000 -90818.6388 0.0000 -90818.6388 -90818.6388 0.0000 -4093.8683 -4094.7844 373612.4489 -4093.8683 -4094.7844 LINE MINIMIZER BRACKET: DX 6.16037e-07 6.84486e-07 DU -0.00154684 9.47682e-06 DUDX 34.9136 42.271 50.4581 PRESSURE: 1827 -4259.68 -38.0432 -20.6423 -38.0432 -4254.51 70.5413 -20.6423 70.5413 -3767.44 GPRESSURE: 1827 -4261.01 -40.0397 -20.2822 -39.2491 -4262.02 68.0507 -18.1931 70.2295 -3761.34 ENERGY: 1827 3092.6375 4008.2866 5628.1903 11.9598 -107987.0666 4427.3521 0.0000 0.0000 0.0000 -90818.6403 0.0000 -90818.6403 -90818.6403 0.0000 -4093.8743 -4094.7877 373612.4489 -4093.8743 -4094.7877 LINE MINIMIZER REDUCING GRADIENT FROM 11027.8 TO 11.0278 PRESSURE: 1828 -4268.43 -34.2299 -19.7053 -34.2299 -4259.68 69.4222 -19.7053 69.4222 -3783.89 GPRESSURE: 1828 -4263.17 -38.5471 -19.2736 -37.9032 -4261.71 69.0734 -16.6708 70.8411 -3771.81 ENERGY: 1828 3092.9869 4006.5953 5627.9192 11.8731 -107992.1337 4429.6568 0.0000 0.0000 0.0000 -90823.1023 0.0000 -90823.1023 -90823.1023 0.0000 -4103.9991 -4098.8970 373612.4489 -4103.9991 -4098.8970 PRESSURE: 1829 -4279.41 -30.3771 -18.6554 -30.3771 -4267.16 68.2848 -18.6554 68.2848 -3802.64 GPRESSURE: 1829 -4265.48 -37.0724 -18.1685 -36.566 -4261.57 70.1222 -15.0494 71.4731 -3782.54 ENERGY: 1829 3096.3913 4005.7779 5627.7044 11.8632 -107997.1926 4432.1519 0.0000 0.0000 0.0000 -90823.3039 0.0000 -90823.3039 -90823.3039 0.0000 -4116.4041 -4103.1960 373612.4489 -4116.4041 -4103.1960 PRESSURE: 1830 -4308.76 -22.6757 -16.4436 -22.6757 -4289.5 65.861 -16.4436 65.861 -3847.17 GPRESSURE: 1830 -4271.21 -34.284 -15.8718 -34.0644 -4262.24 72.2127 -11.7141 72.739 -3804.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 3112.4011 4006.7674 5627.4409 12.0763 -108007.7164 4437.7509 0.0000 0.0000 0.0000 -90811.2798 0.0000 -90811.2798 -90811.2798 0.0000 -4148.4757 -4112.7699 373612.4489 -4148.4757 -4112.7699 LINE MINIMIZER BRACKET: DX 0.000588605 0.00117721 DU -0.201545 12.024 DUDX -3981.77 3088.69 17346.2 PRESSURE: 1831 -4274.18 -32.1558 -19.1412 -32.1558 -4263.55 68.7929 -19.1412 68.7929 -3793.97 GPRESSURE: 1831 -4264.41 -37.7712 -18.6786 -37.2088 -4261.66 69.6421 -15.7938 71.178 -3777.73 ENERGY: 1831 3094.4805 4006.0376 5627.7942 11.8581 -107994.9450 4431.0047 0.0000 0.0000 0.0000 -90823.7698 0.0000 -90823.7698 -90823.7698 0.0000 -4110.5683 -4101.2668 373612.4489 -4110.5683 -4101.2668 LINE MINIMIZER BRACKET: DX 0.000323673 0.000264932 DU -0.667517 0.465971 DUDX -3981.77 -97.9876 3088.69 PRESSURE: 1832 -4274.68 -31.9714 -19.1023 -31.9714 -4263.89 68.7466 -19.1023 68.7466 -3794.82 GPRESSURE: 1832 -4264.51 -37.6933 -18.6361 -37.1373 -4261.64 69.6944 -15.7294 71.21 -3778.21 ENERGY: 1832 3094.6437 4006.0037 5627.7847 11.8579 -107995.1661 4431.1177 0.0000 0.0000 0.0000 -90823.7584 0.0000 -90823.7584 -90823.7584 0.0000 -4111.1273 -4101.4536 373612.4489 -4111.1273 -4101.4536 LINE MINIMIZER BRACKET: DX 0.000323673 2.64932e-05 DU -0.667517 0.0113962 DUDX -3981.77 -97.9876 220.32 PRESSURE: 1833 -4274.24 -32.1312 -19.1315 -32.1312 -4263.59 68.7888 -19.1315 68.7888 -3794.06 GPRESSURE: 1833 -4264.43 -37.757 -18.6685 -37.1957 -4261.66 69.648 -15.7816 71.1816 -3777.79 ENERGY: 1833 3094.4966 4006.0341 5627.7932 11.8581 -107994.9756 4431.0160 0.0000 0.0000 0.0000 -90823.7776 0.0000 -90823.7776 -90823.7776 0.0000 -4110.6328 -4101.2943 373612.4489 -4110.6328 -4101.2943 LINE MINIMIZER BRACKET: DX 2.64932e-06 2.38439e-05 DU -0.00777846 0.0191746 DUDX -97.9876 -66.1336 220.32 PRESSURE: 1834 -4274.29 -32.1123 -19.1269 -32.1123 -4263.62 68.7852 -19.1269 68.7852 -3794.14 GPRESSURE: 1834 -4264.44 -37.7476 -18.6637 -37.1867 -4261.66 69.6532 -15.7746 71.1853 -3777.84 ENERGY: 1834 3094.5111 4006.0310 5627.7924 11.8580 -107994.9960 4431.0262 0.0000 0.0000 0.0000 -90823.7774 0.0000 -90823.7774 -90823.7774 0.0000 -4110.6835 -4101.3117 373612.4489 -4110.6835 -4101.3117 LINE MINIMIZER BRACKET: DX 2.64932e-06 2.38439e-06 DU -0.00777846 0.000234491 DUDX -97.9876 -66.1336 -37.481 PRESSURE: 1835 -4274.24 -32.1312 -19.1315 -32.1312 -4263.59 68.7888 -19.1315 68.7888 -3794.06 GPRESSURE: 1835 -4264.43 -37.757 -18.6685 -37.1957 -4261.66 69.648 -15.7816 71.1816 -3777.79 ENERGY: 1835 3094.4966 4006.0341 5627.7932 11.8581 -107994.9756 4431.0160 0.0000 0.0000 0.0000 -90823.7776 0.0000 -90823.7776 -90823.7776 0.0000 -4110.6328 -4101.2943 373612.4489 -4110.6328 -4101.2943 LINE MINIMIZER REDUCING GRADIENT FROM 10313 TO 10.313 PRESSURE: 1836 -4285.39 -32.972 -20.1376 -32.972 -4271.95 67.691 -20.1376 67.691 -3800.25 GPRESSURE: 1836 -4265.91 -37.942 -18.7849 -37.9126 -4260.43 70.6075 -16.1388 71.5174 -3780.23 ENERGY: 1836 3096.7254 4005.5511 5627.4755 11.7641 -108003.0259 4432.9039 0.0000 0.0000 0.0000 -90828.6060 0.0000 -90828.6060 -90828.6060 0.0000 -4119.1946 -4102.1908 373612.4489 -4119.1946 -4102.1908 PRESSURE: 1837 -4298.55 -33.7987 -21.2059 -33.7987 -4282.4 66.5106 -21.2059 66.5106 -3808.48 GPRESSURE: 1837 -4267.54 -38.1507 -18.9227 -38.6685 -4259.33 71.5226 -16.5206 71.8185 -3782.9 ENERGY: 1837 3100.8233 4005.6855 5627.1874 11.7162 -108011.1708 4434.9543 0.0000 0.0000 0.0000 -90830.8041 0.0000 -90830.8041 -90830.8041 0.0000 -4129.8114 -4103.2571 373612.4489 -4129.8114 -4103.2571 PRESSURE: 1838 -4330.85 -35.3215 -23.5118 -35.3215 -4310.2 63.8042 -23.5118 63.8042 -3830.84 GPRESSURE: 1838 -4271.16 -38.5853 -19.2637 -40.1667 -4258.08 73.1224 -17.3134 72.1652 -3788.67 ENERGY: 1838 3114.6495 4007.8108 5626.7022 11.7593 -108027.8517 4439.5759 0.0000 0.0000 0.0000 -90827.3540 0.0000 -90827.3540 -90827.3540 0.0000 -4157.2962 -4105.9691 373612.4489 -4157.2962 -4105.9691 LINE MINIMIZER BRACKET: DX 0.000602608 0.00120522 DU -2.19808 3.4501 DUDX -5952.94 -1572.51 7279.26 PRESSURE: 1839 -4303.71 -34.0824 -21.6236 -34.0824 -4286.72 66.0346 -21.6236 66.0346 -3811.99 GPRESSURE: 1839 -4268.16 -38.2288 -19.0047 -38.9306 -4259.08 71.7968 -16.6829 71.8696 -3784 ENERGY: 1839 3102.7258 4005.8817 5627.0925 11.7103 -108014.1535 4435.7218 0.0000 0.0000 0.0000 -90831.0213 0.0000 -90831.0213 -90831.0213 0.0000 -4134.1426 -4103.7465 373612.4489 -4134.1426 -4103.7465 LINE MINIMIZER BRACKET: DX 0.000213658 0.000991558 DU -0.217278 3.66738 DUDX -1572.51 -13.7725 7279.26 PRESSURE: 1840 -4306.21 -34.1903 -21.7904 -34.1903 -4288.85 65.8422 -21.7904 65.8422 -3813.59 GPRESSURE: 1840 -4268.48 -38.2403 -19.0154 -39.0322 -4259 71.9559 -16.7295 71.9261 -3784.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840 3103.6889 4005.9991 5627.0497 11.7096 -108015.5187 4436.0854 0.0000 0.0000 0.0000 -90830.9860 0.0000 -90830.9860 -90830.9860 0.0000 -4136.2164 -4103.9580 373612.4489 -4136.2164 -4103.9580 LINE MINIMIZER BRACKET: DX 0.000213658 9.91558e-05 DU -0.217278 0.0353407 DUDX -1572.51 -13.7725 711.29 PRESSURE: 1841 -4303.96 -34.0925 -21.639 -34.0925 -4286.92 66.0081 -21.639 66.0081 -3812.15 GPRESSURE: 1841 -4268.19 -38.2298 -19.0049 -38.94 -4259.05 71.8051 -16.6863 71.8676 -3784.04 ENERGY: 1841 3102.8199 4005.8926 5627.0882 11.7102 -108014.2853 4435.7580 0.0000 0.0000 0.0000 -90831.0164 0.0000 -90831.0164 -90831.0164 0.0000 -4134.3427 -4103.7622 373612.4489 -4134.3427 -4103.7622 LINE MINIMIZER BRACKET: DX 0.000213658 9.91558e-06 DU -0.217278 0.00489887 DUDX -1572.51 -13.7725 58.634 PRESSURE: 1842 -4303.74 -34.0819 -21.6276 -34.0819 -4286.74 66.0342 -21.6276 66.0342 -3812.01 GPRESSURE: 1842 -4268.16 -38.2272 -19.0072 -38.9303 -4259.07 71.8003 -16.6856 71.8717 -3784 ENERGY: 1842 3102.7352 4005.8827 5627.0921 11.7103 -108014.1643 4435.7254 0.0000 0.0000 0.0000 -90831.0185 0.0000 -90831.0185 -90831.0185 0.0000 -4134.1602 -4103.7455 373612.4489 -4134.1602 -4103.7455 LINE MINIMIZER BRACKET: DX 0.000213658 9.91558e-07 DU -0.217278 0.00279313 DUDX -1572.51 -13.7725 -6.55127 PRESSURE: 1843 -4303.71 -34.0824 -21.6236 -34.0824 -4286.72 66.0346 -21.6236 66.0346 -3811.99 GPRESSURE: 1843 -4268.16 -38.2288 -19.0047 -38.9306 -4259.08 71.7968 -16.6829 71.8696 -3784 ENERGY: 1843 3102.7258 4005.8817 5627.0925 11.7103 -108014.1535 4435.7218 0.0000 0.0000 0.0000 -90831.0213 0.0000 -90831.0213 -90831.0213 0.0000 -4134.1426 -4103.7465 373612.4489 -4134.1426 -4103.7465 LINE MINIMIZER REDUCING GRADIENT FROM 19245.7 TO 19.2457 PRESSURE: 1844 -4300.41 -35.218 -22.3464 -35.218 -4290.09 68.6335 -22.3464 68.6335 -3810.99 GPRESSURE: 1844 -4265.55 -38.5692 -17.9754 -39.5415 -4261.16 72.0771 -17.3911 72.0356 -3781.21 ENERGY: 1844 3102.1973 4004.3307 5626.7134 11.6661 -108022.5607 4438.1730 0.0000 0.0000 0.0000 -90839.4802 0.0000 -90839.4802 -90839.4802 0.0000 -4133.8293 -4102.6423 373612.4489 -4133.8293 -4102.6423 PRESSURE: 1845 -4300.89 -36.3245 -23.307 -36.3245 -4297.11 70.9828 -23.307 70.9828 -3813.63 GPRESSURE: 1845 -4263.31 -38.9652 -17.1267 -40.2098 -4263.27 72.198 -18.2753 72.0147 -3778.7 ENERGY: 1845 3104.5076 4003.5713 5626.3651 11.6557 -108031.1536 4440.9393 0.0000 0.0000 0.0000 -90844.1145 0.0000 -90844.1145 -90844.1145 0.0000 -4137.2091 -4101.7617 373612.4489 -4137.2091 -4101.7617 PRESSURE: 1846 -4312.73 -38.4786 -25.3401 -38.4786 -4322.82 75.5964 -25.3401 75.5964 -3829.57 GPRESSURE: 1846 -4259.37 -39.9238 -15.3741 -41.7128 -4268.31 72.5335 -19.9674 72.0796 -3774.26 ENERGY: 1846 3117.7531 4004.4143 5625.7630 11.7355 -108048.9593 4447.5137 0.0000 0.0000 0.0000 -90841.7797 0.0000 -90841.7797 -90841.7797 0.0000 -4155.0412 -4100.6494 373612.4489 -4155.0412 -4100.6494 LINE MINIMIZER BRACKET: DX 0.000541519 0.00108304 DU -4.6343 2.3348 DUDX -12175.8 -5041.32 9546.63 PRESSURE: 1847 -4303.48 -37.0752 -23.99 -37.0752 -4304.43 72.6309 -23.99 72.6309 -3817.6 GPRESSURE: 1847 -4261.93 -39.2616 -16.5087 -40.6959 -4265 72.3259 -18.8676 72.0466 -3777.08 ENERGY: 1847 3107.8287 4003.5089 5626.1398 11.6685 -108037.3517 4443.0771 0.0000 0.0000 0.0000 -90845.1287 0.0000 -90845.1287 -90845.1287 0.0000 -4141.8381 -4101.3375 373612.4489 -4141.8381 -4101.3375 LINE MINIMIZER BRACKET: DX 0.000379315 0.000703723 DU -1.01423 3.34903 DUDX -5041.32 11.0312 9546.63 LINE MINIMIZER REDUCING GRADIENT FROM 21937.1 TO 21.9371 PRESSURE: 1848 -4293.67 -41.1398 -22.6604 -41.1398 -4291.87 71.3705 -22.6604 71.3705 -3807.57 GPRESSURE: 1848 -4261.33 -39.9056 -15.542 -41.1888 -4261.03 71.9555 -18.5855 72.1414 -3774.03 ENERGY: 1848 3103.0687 4002.2334 5625.7666 11.6932 -108041.9124 4445.6427 0.0000 0.0000 0.0000 -90853.5077 0.0000 -90853.5077 -90853.5077 0.0000 -4131.0377 -4098.7993 373612.4489 -4131.0377 -4098.7993 PRESSURE: 1849 -4288.29 -45.2065 -21.478 -45.2065 -4283.9 69.9625 -21.478 69.9625 -3801.5 GPRESSURE: 1849 -4261.13 -40.6301 -14.6164 -41.7597 -4257.46 71.5835 -18.3304 72.2106 -3771.04 ENERGY: 1849 3102.2268 4002.2065 5625.4448 11.7840 -108046.6935 4448.6387 0.0000 0.0000 0.0000 -90856.3926 0.0000 -90856.3926 -90856.3926 0.0000 -4124.5642 -4096.5428 373612.4489 -4124.5642 -4096.5428 PRESSURE: 1850 -4290.42 -53.5477 -19.5498 -53.5477 -4281.08 66.5489 -19.5498 66.5489 -3801.18 GPRESSURE: 1850 -4261.47 -42.4754 -12.9166 -43.3052 -4250.88 70.5714 -17.9162 72.0771 -3765.14 TIMING: 1850 CPU: 304.341, 0.157584/step Wall: 304.341, 0.157584/step, 0.0941124 hours remaining, 2588.964844 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 3112.3449 4005.9570 5624.9558 12.1653 -108056.6798 4456.0719 0.0000 0.0000 0.0000 -90845.1849 0.0000 -90845.1849 -90845.1849 0.0000 -4124.2270 -4092.4989 373612.4489 -4124.2270 -4092.4989 LINE MINIMIZER BRACKET: DX 0.000507357 0.00101471 DU -2.88494 11.2077 DUDX -11099.4 -174.288 22129.8 PRESSURE: 1851 -4287.81 -46.0236 -21.239 -46.0236 -4282.86 69.6503 -21.239 69.6503 -3800.74 GPRESSURE: 1851 -4261.19 -40.7859 -14.4165 -41.8865 -4256.79 71.4936 -18.2648 72.2111 -3770.43 ENERGY: 1851 3102.5290 4002.3522 5625.3867 11.8102 -108047.6919 4449.2926 0.0000 0.0000 0.0000 -90856.3213 0.0000 -90856.3213 -90856.3213 0.0000 -4123.8022 -4096.1378 373612.4489 -4123.8022 -4096.1378 LINE MINIMIZER BRACKET: DX 0.000507357 0.000101471 DU -2.88494 0.071325 DUDX -11099.4 -174.288 2025.48 PRESSURE: 1852 -4288.23 -45.303 -21.4647 -45.303 -4283.79 69.9229 -21.4647 69.9229 -3801.42 GPRESSURE: 1852 -4261.12 -40.66 -14.6072 -41.7871 -4257.39 71.5663 -18.3342 72.2016 -3770.98 ENERGY: 1852 3102.2500 4002.2188 5625.4389 11.7865 -108046.7908 4448.7032 0.0000 0.0000 0.0000 -90856.3933 0.0000 -90856.3933 -90856.3933 0.0000 -4124.4780 -4096.4994 373612.4489 -4124.4780 -4096.4994 LINE MINIMIZER BRACKET: DX 1.01471e-05 9.13242e-05 DU -0.000659072 0.0719841 DUDX -174.288 45.5318 2025.48 PRESSURE: 1853 -4288.23 -45.286 -21.4634 -45.286 -4283.8 69.9299 -21.4634 69.9299 -3801.42 GPRESSURE: 1853 -4261.11 -40.6572 -14.6052 -41.7843 -4257.4 71.5687 -18.3291 72.2022 -3770.98 ENERGY: 1853 3102.2451 4002.2162 5625.4401 11.7860 -108046.7586 4448.6899 0.0000 0.0000 0.0000 -90856.3813 0.0000 -90856.3813 -90856.3813 0.0000 -4124.4831 -4096.4959 373612.4489 -4124.4831 -4096.4959 LINE MINIMIZER BRACKET: DX 2.09089e-06 9.13242e-05 DU -0.0120256 0.0719841 DUDX 0.221985 45.5318 2025.48 PRESSURE: 1854 -4288.23 -45.303 -21.4647 -45.303 -4283.79 69.9229 -21.4647 69.9229 -3801.42 GPRESSURE: 1854 -4261.12 -40.66 -14.6072 -41.7871 -4257.39 71.5663 -18.3342 72.2016 -3770.98 ENERGY: 1854 3102.2500 4002.2188 5625.4389 11.7865 -108046.7908 4448.7032 0.0000 0.0000 0.0000 -90856.3933 0.0000 -90856.3933 -90856.3933 0.0000 -4124.4780 -4096.4994 373612.4489 -4124.4780 -4096.4994 LINE MINIMIZER REDUCING GRADIENT FROM 16662.1 TO 16.6621 PRESSURE: 1855 -4266.25 -40.9623 -22.2714 -40.9623 -4263.47 69.5204 -22.2714 69.5204 -3778.82 GPRESSURE: 1855 -4254.29 -38.8615 -17.4872 -40.4451 -4252.64 69.0986 -21.3072 71.6173 -3761.38 ENERGY: 1855 3098.0804 4001.7748 5625.0754 11.8922 -108050.6633 4450.8983 0.0000 0.0000 0.0000 -90862.9423 0.0000 -90862.9423 -90862.9423 0.0000 -4102.8457 -4089.4372 373612.4489 -4102.8457 -4089.4372 PRESSURE: 1856 -4247.56 -36.6137 -23.2231 -36.6137 -4246.72 68.8161 -23.2231 68.8161 -3759.48 GPRESSURE: 1856 -4247.68 -37.1245 -20.4025 -39.1515 -4248.21 66.432 -24.3025 70.8195 -3752.1 ENERGY: 1856 3097.9787 4002.9125 5624.7768 12.0974 -108054.6334 4453.4737 0.0000 0.0000 0.0000 -90863.3943 0.0000 -90863.3943 -90863.3943 0.0000 -4084.5870 -4082.6601 373612.4489 -4084.5870 -4082.6601 PRESSURE: 1857 -4220.17 -28.0383 -25.6081 -28.0383 -4224.45 66.85 -25.6081 66.85 -3730.65 GPRESSURE: 1857 -4235.22 -33.9096 -26.3855 -36.7766 -4240.8 60.7983 -30.3853 68.8894 -3734.53 ENERGY: 1857 3109.9420 4009.8805 5624.3767 12.8037 -108063.1844 4459.8780 0.0000 0.0000 0.0000 -90846.3035 0.0000 -90846.3035 -90846.3035 0.0000 -4058.4225 -4070.1831 373612.4489 -4058.4225 -4070.1831 LINE MINIMIZER BRACKET: DX 0.000577188 0.00115438 DU -0.45196 17.0908 DUDX -6171.5 4309.86 25333.4 PRESSURE: 1858 -4255.04 -38.4541 -22.7968 -38.4541 -4253.37 69.152 -22.7968 69.152 -3767.31 GPRESSURE: 1858 -4250.42 -37.8521 -19.1591 -39.6974 -4250.04 67.5911 -23.025 71.1867 -3756.03 ENERGY: 1858 3097.5262 4002.2389 5624.8952 11.9985 -108052.9427 4452.3359 0.0000 0.0000 0.0000 -90863.9481 0.0000 -90863.9481 -90863.9481 0.0000 -4091.9036 -4085.4954 373612.4489 -4091.9036 -4085.4954 LINE MINIMIZER BRACKET: DX 0.000332965 0.000244222 DU -1.00576 0.553803 DUDX -6171.5 -125.004 4309.86 PRESSURE: 1859 -4254.27 -38.2875 -22.8454 -38.2875 -4252.68 69.1367 -22.8454 69.1367 -3766.49 GPRESSURE: 1859 -4250.15 -37.7967 -19.2902 -39.661 -4249.86 67.4923 -23.1607 71.1703 -3755.63 ENERGY: 1859 3097.5388 4002.2936 5624.8828 12.0075 -108053.1130 4452.4465 0.0000 0.0000 0.0000 -90863.9438 0.0000 -90863.9438 -90863.9438 0.0000 -4091.1469 -4085.2118 373612.4489 -4091.1469 -4085.2118 LINE MINIMIZER BRACKET: DX 0.000332965 2.44222e-05 DU -1.00576 0.00428685 DUDX -6171.5 -125.004 318.513 PRESSURE: 1860 -4254.89 -38.4183 -22.8114 -38.4183 -4253.21 69.1506 -22.8114 69.1506 -3767.13 GPRESSURE: 1860 -4250.38 -37.8404 -19.1908 -39.6889 -4249.99 67.5726 -23.0582 71.1847 -3755.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 3097.5282 4002.2501 5624.8926 12.0003 -108052.9789 4452.3588 0.0000 0.0000 0.0000 -90863.9488 0.0000 -90863.9488 -90863.9488 0.0000 -4091.7465 -4085.4370 373612.4489 -4091.7465 -4085.4370 LINE MINIMIZER BRACKET: DX 5.07908e-06 1.93431e-05 DU -0.000755232 0.00504208 DUDX -125.004 -32.6749 318.513 PRESSURE: 1861 -4254.83 -38.4083 -22.8117 -38.4083 -4253.16 69.1463 -22.8117 69.1463 -3767.07 GPRESSURE: 1861 -4250.36 -37.8394 -19.1971 -39.6895 -4249.98 67.5616 -23.0654 71.1801 -3755.91 ENERGY: 1861 3097.5291 4002.2543 5624.8916 12.0010 -108052.9949 4452.3676 0.0000 0.0000 0.0000 -90863.9513 0.0000 -90863.9513 -90863.9513 0.0000 -4091.6891 -4085.4171 373612.4489 -4091.6891 -4085.4171 LINE MINIMIZER BRACKET: DX 1.93431e-06 1.74088e-05 DU -0.00244554 0.00748762 DUDX -32.6749 2.4181 318.513 LINE MINIMIZER REDUCING GRADIENT FROM 14307.6 TO 14.3076 PRESSURE: 1862 -4244.26 -41.0448 -23.9099 -41.0448 -4249.34 74.2526 -23.9099 74.2526 -3755.93 GPRESSURE: 1862 -4245.68 -39.8362 -21.6682 -42.1922 -4251.86 71.1602 -24.8838 76.5485 -3752.38 ENERGY: 1862 3096.2745 4004.4011 5624.5108 12.1269 -108061.9453 4454.3746 0.0000 0.0000 0.0000 -90870.2575 0.0000 -90870.2575 -90870.2575 0.0000 -4083.1772 -4083.3080 373612.4489 -4083.1772 -4083.3080 PRESSURE: 1863 -4236.58 -43.7206 -25.1218 -43.7206 -4248.49 79.3104 -25.1218 79.3104 -3747.82 GPRESSURE: 1863 -4241.23 -41.895 -24.1818 -44.7489 -4253.96 74.755 -26.7518 81.9095 -3749.32 ENERGY: 1863 3098.3589 4007.7921 5624.1817 12.3262 -108071.0561 4456.7071 0.0000 0.0000 0.0000 -90871.6902 0.0000 -90871.6902 -90871.6902 0.0000 -4077.6282 -4081.5029 373612.4489 -4077.6282 -4081.5029 PRESSURE: 1864 -4229.87 -49.1148 -27.9464 -49.1148 -4255.73 88.9265 -27.9464 88.9265 -3739.84 GPRESSURE: 1864 -4232.94 -46.069 -29.3895 -49.9224 -4258.85 81.5804 -30.6844 92.2582 -3743.78 ENERGY: 1864 3112.5442 4018.3190 5623.6807 12.9418 -108089.5639 4462.4352 0.0000 0.0000 0.0000 -90859.6430 0.0000 -90859.6430 -90859.6430 0.0000 -4075.1454 -4078.5224 373612.4489 -4075.1454 -4078.5224 LINE MINIMIZER BRACKET: DX 0.000613539 0.00122708 DU -1.43271 12.0472 DUDX -6314.35 1705.93 17887.3 PRESSURE: 1865 -4237.96 -43.1856 -24.8557 -43.1856 -4248.41 78.2437 -24.8557 78.2437 -3749.24 GPRESSURE: 1865 -4242.14 -41.4886 -23.647 -44.24 -4253.49 73.994 -26.3502 80.775 -3749.89 ENERGY: 1865 3097.6411 4006.9726 5624.2468 12.2781 -108069.1021 4456.1866 0.0000 0.0000 0.0000 -90871.7769 0.0000 -90871.7769 -90871.7769 0.0000 -4078.5355 -4081.8419 373612.4489 -4078.5355 -4081.8419 LINE MINIMIZER BRACKET: DX 0.000484037 0.000129501 DU -1.51945 0.0867325 DUDX -6314.35 10.1246 1705.93 LINE MINIMIZER REDUCING GRADIENT FROM 12761.4 TO 12.7614 PRESSURE: 1866 -4235.26 -44.5896 -22.0636 -44.5896 -4242.51 77.8672 -22.0636 77.8672 -3751.15 GPRESSURE: 1866 -4239.29 -41.3694 -22.6361 -44.5451 -4248.05 74.8934 -23.9198 82.1707 -3752.44 ENERGY: 1866 3097.7454 4010.5557 5623.8475 12.2395 -108080.6562 4458.2277 0.0000 0.0000 0.0000 -90878.0403 0.0000 -90878.0403 -90878.0403 0.0000 -4076.3054 -4079.9291 373612.4489 -4076.3054 -4079.9291 PRESSURE: 1867 -4235.04 -46.0787 -19.2567 -46.0787 -4239.26 77.4168 -19.2567 77.4168 -3755.39 GPRESSURE: 1867 -4236.52 -41.3261 -21.549 -44.9367 -4242.79 75.7298 -21.4039 83.5021 -3755.05 ENERGY: 1867 3100.5905 4014.9992 5623.4983 12.2638 -108092.2335 4460.5664 0.0000 0.0000 0.0000 -90880.3153 0.0000 -90880.3153 -90880.3153 0.0000 -4076.5619 -4078.1208 373612.4489 -4076.5619 -4078.1208 PRESSURE: 1868 -4242.11 -48.843 -13.8591 -48.843 -4240.66 76.3786 -13.8591 76.3786 -3771.06 GPRESSURE: 1868 -4231.3 -40.9739 -19.3987 -45.4741 -4232.75 77.2898 -16.3938 86.0498 -3760.61 ENERGY: 1868 3114.5834 4026.4564 5622.9538 12.4990 -108115.5836 4466.2061 0.0000 0.0000 0.0000 -90872.8849 0.0000 -90872.8849 -90872.8849 0.0000 -4084.6102 -4074.8891 373612.4489 -4084.6102 -4074.8891 LINE MINIMIZER BRACKET: DX 0.00063946 0.00127892 DU -2.27507 7.43048 DUDX -6670.05 -531.055 11924.4 PRESSURE: 1869 -4235.31 -46.3283 -18.7296 -46.3283 -4238.91 77.3569 -18.7296 77.3569 -3756.55 GPRESSURE: 1869 -4236 -41.2675 -21.361 -44.9662 -4241.75 75.9287 -20.9281 83.7996 -3755.61 ENERGY: 1869 3101.4900 4015.9909 5623.4345 12.2762 -108094.5650 4461.0713 0.0000 0.0000 0.0000 -90880.3021 0.0000 -90880.3021 -90880.3021 0.0000 -4076.9241 -4077.7839 373612.4489 -4076.9241 -4077.7839 LINE MINIMIZER BRACKET: DX 0.00063946 0.000127892 DU -2.27507 0.0132223 DUDX -6670.05 -531.055 702.729 PRESSURE: 1870 -4235.12 -46.1851 -19.0426 -46.1851 -4239.09 77.3957 -19.0426 77.3957 -3755.82 GPRESSURE: 1870 -4236.28 -41.3031 -21.4779 -44.9507 -4242.34 75.8166 -21.2121 83.6305 -3755.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 3100.9535 4015.4101 5623.4713 12.2687 -108093.1830 4460.7762 0.0000 0.0000 0.0000 -90880.3032 0.0000 -90880.3032 -90880.3032 0.0000 -4076.6744 -4077.9526 373612.4489 -4076.6744 -4077.9526 LINE MINIMIZER BRACKET: DX 0.00063946 5.35256e-05 DU -2.27507 0.0121557 DUDX -6670.05 -531.055 -14.9349 PRESSURE: 1871 -4235.04 -46.0787 -19.2567 -46.0787 -4239.26 77.4168 -19.2567 77.4168 -3755.39 GPRESSURE: 1871 -4236.52 -41.3261 -21.549 -44.9367 -4242.79 75.7298 -21.4039 83.5021 -3755.05 ENERGY: 1871 3100.5905 4014.9992 5623.4983 12.2638 -108092.2335 4460.5664 0.0000 0.0000 0.0000 -90880.3153 0.0000 -90880.3153 -90880.3153 0.0000 -4076.5619 -4078.1208 373612.4489 -4076.5619 -4078.1208 LINE MINIMIZER REDUCING GRADIENT FROM 15859.8 TO 15.8598 PRESSURE: 1872 -4234.42 -44.599 -20.4917 -44.599 -4233.88 78.4884 -20.4917 78.4884 -3752.85 GPRESSURE: 1872 -4238.54 -41.0374 -21.9822 -45.0972 -4241.17 75.4644 -20.9287 83.9586 -3753.62 ENERGY: 1872 3097.9020 4017.2171 5623.1753 12.1483 -108100.7125 4463.2348 0.0000 0.0000 0.0000 -90887.0349 0.0000 -90887.0349 -90887.0349 0.0000 -4073.7143 -4077.7779 373612.4489 -4073.7143 -4077.7779 PRESSURE: 1873 -4236.92 -43.0956 -21.7581 -43.0956 -4231.64 79.3688 -21.7581 79.3688 -3753.19 GPRESSURE: 1873 -4240.82 -40.7096 -22.3586 -45.2214 -4239.72 75.0506 -20.3998 84.2585 -3752.29 ENERGY: 1873 3098.6661 4020.3578 5622.9128 12.1021 -108109.2767 4466.2851 0.0000 0.0000 0.0000 -90888.9528 0.0000 -90888.9528 -90888.9528 0.0000 -4073.9136 -4077.6121 373612.4489 -4073.9136 -4077.6121 PRESSURE: 1874 -4250.94 -40.213 -24.5147 -40.213 -4237.47 80.9198 -24.5147 80.9198 -3762.75 GPRESSURE: 1874 -4245.87 -40.1051 -23.1025 -45.5184 -4238.26 74.0864 -19.3563 84.7408 -3750.13 ENERGY: 1874 3110.5827 4029.3996 5622.5726 12.2187 -108126.9900 4473.6219 0.0000 0.0000 0.0000 -90878.5946 0.0000 -90878.5946 -90878.5946 0.0000 -4083.7191 -4078.0857 373612.4489 -4083.7191 -4078.0857 LINE MINIMIZER BRACKET: DX 0.00057767 0.00115534 DU -1.91786 10.3582 DUDX -7600.47 698.32 17471.9 PRESSURE: 1875 -4236.47 -43.2424 -21.6417 -43.2424 -4231.67 79.298 -21.6417 79.298 -3753.01 GPRESSURE: 1875 -4240.53 -40.7407 -22.3343 -45.2066 -4239.81 75.1069 -20.4657 84.2439 -3752.4 ENERGY: 1875 3098.4342 4020.0023 5622.9363 12.1036 -108108.3779 4465.9623 0.0000 0.0000 0.0000 -90888.9393 0.0000 -90888.9393 -90888.9393 0.0000 -4073.7173 -4077.5809 373612.4489 -4073.7173 -4077.5809 LINE MINIMIZER BRACKET: DX 5.7767e-05 0.00115534 DU -0.0135247 10.3582 DUDX -134.002 698.32 17471.9 PRESSURE: 1876 -4236.75 -43.1547 -21.7094 -43.1547 -4231.64 79.3351 -21.7094 79.3351 -3753.11 GPRESSURE: 1876 -4240.72 -40.7243 -22.3453 -45.2201 -4239.75 75.0648 -20.4185 84.2461 -3752.33 ENERGY: 1876 3098.5752 4020.2236 5622.9216 12.1026 -108108.9378 4466.1637 0.0000 0.0000 0.0000 -90888.9511 0.0000 -90888.9511 -90888.9511 0.0000 -4073.8343 -4077.5983 373612.4489 -4073.8343 -4077.5983 LINE MINIMIZER BRACKET: DX 2.16312e-05 0.00115534 DU -0.00169613 10.3582 DUDX 386.337 698.32 17471.9 PRESSURE: 1877 -4236.92 -43.0956 -21.7581 -43.0956 -4231.64 79.3688 -21.7581 79.3688 -3753.19 GPRESSURE: 1877 -4240.82 -40.7096 -22.3586 -45.2214 -4239.72 75.0506 -20.3998 84.2585 -3752.29 ENERGY: 1877 3098.6661 4020.3578 5622.9128 12.1021 -108109.2767 4466.2851 0.0000 0.0000 0.0000 -90888.9528 0.0000 -90888.9528 -90888.9528 0.0000 -4073.9136 -4077.6121 373612.4489 -4073.9136 -4077.6121 LINE MINIMIZER REDUCING GRADIENT FROM 16158.7 TO 16.1587 PRESSURE: 1878 -4232.15 -41.9305 -24.2387 -41.9305 -4230.83 79.8469 -24.2387 79.8469 -3747.51 GPRESSURE: 1878 -4237.26 -40.2904 -23.1308 -44.8063 -4240.09 76.1487 -20.9555 85.6396 -3750.75 ENERGY: 1878 3095.1352 4020.3192 5622.6152 11.9827 -108114.8949 4469.2974 0.0000 0.0000 0.0000 -90895.5452 0.0000 -90895.5452 -90895.5452 0.0000 -4070.1625 -4076.0366 373612.4489 -4070.1625 -4076.0366 PRESSURE: 1879 -4230.52 -40.7753 -26.8656 -40.7753 -4233.51 80.236 -26.8656 80.236 -3745.1 GPRESSURE: 1879 -4233.67 -39.866 -23.9409 -44.3836 -4240.66 77.1635 -21.5727 86.9448 -3749.42 ENERGY: 1879 3094.8385 4021.2102 5622.3665 11.9084 -108120.5637 4472.7424 0.0000 0.0000 0.0000 -90897.4976 0.0000 -90897.4976 -90897.4976 0.0000 -4069.7082 -4074.5850 373612.4489 -4069.7082 -4074.5850 PRESSURE: 1880 -4237.3 -38.8378 -32.2723 -38.8378 -4248.86 80.5237 -32.2723 80.5237 -3749.75 GPRESSURE: 1880 -4226.96 -39.3314 -25.4065 -43.8437 -4241.96 78.7178 -22.6732 89.0776 -3746.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880 3103.9355 4025.7878 5622.0174 11.8965 -108132.0884 4481.0354 0.0000 0.0000 0.0000 -90887.4159 0.0000 -90887.4159 -90887.4159 0.0000 -4078.6388 -4071.9572 373612.4489 -4078.6388 -4071.9572 LINE MINIMIZER BRACKET: DX 0.00054555 0.0010911 DU -1.95242 10.0818 DUDX -7750.88 687.757 17736.3 PRESSURE: 1881 -4230.52 -40.889 -26.5856 -40.889 -4233.09 80.1823 -26.5856 80.1823 -3745.2 GPRESSURE: 1881 -4234.01 -39.9076 -23.8456 -44.425 -4240.61 77.047 -21.4959 86.7989 -3749.56 ENERGY: 1881 3094.7228 4021.0792 5622.3892 11.9138 -108119.9931 4472.3777 0.0000 0.0000 0.0000 -90897.5104 0.0000 -90897.5104 -90897.5104 0.0000 -4069.6044 -4074.7241 373612.4489 -4069.6044 -4074.7241 LINE MINIMIZER BRACKET: DX 0.000490995 5.4555e-05 DU -1.96513 0.0127109 DUDX -7750.88 -157.536 687.757 PRESSURE: 1882 -4230.51 -40.8796 -26.6407 -40.8796 -4233.17 80.1994 -26.6407 80.1994 -3745.18 GPRESSURE: 1882 -4233.94 -39.913 -23.8631 -44.4301 -4240.61 77.0773 -21.51 86.8355 -3749.53 ENERGY: 1882 3094.7436 4021.1049 5622.3846 11.9127 -108120.1052 4472.4509 0.0000 0.0000 0.0000 -90897.5086 0.0000 -90897.5086 -90897.5086 0.0000 -4069.6197 -4074.6932 373612.4489 -4069.6197 -4074.6932 LINE MINIMIZER BRACKET: DX 0.000490995 1.10035e-05 DU -1.96513 0.0017217 DUDX -7750.88 -157.536 12.8262 LINE MINIMIZER REDUCING GRADIENT FROM 15607.7 TO 15.6077 PRESSURE: 1883 -4237.87 -41.2215 -26.7828 -41.2215 -4237.11 78.2087 -26.7828 78.2087 -3742.67 GPRESSURE: 1883 -4239.93 -41.3479 -24.6685 -45.9305 -4240.07 76.4913 -23.3304 85.9529 -3747.46 ENERGY: 1883 3094.7105 4018.4258 5622.0496 11.8136 -108126.8679 4475.9477 0.0000 0.0000 0.0000 -90903.9207 0.0000 -90903.9207 -90903.9207 0.0000 -4072.5507 -4075.8220 373612.4489 -4072.5507 -4075.8220 PRESSURE: 1884 -4248.29 -41.6513 -26.9455 -41.6513 -4244.49 76.1144 -26.9455 76.1144 -3743.12 GPRESSURE: 1884 -4246.04 -42.842 -25.4298 -47.4942 -4239.87 75.8008 -25.1066 84.9643 -3745.45 ENERGY: 1884 3097.9221 4016.7916 5621.7668 11.7905 -108133.7328 4479.8414 0.0000 0.0000 0.0000 -90905.6204 0.0000 -90905.6204 -90905.6204 0.0000 -4078.6298 -4077.1208 373612.4489 -4078.6298 -4077.1208 PRESSURE: 1885 -4278.37 -43.0355 -27.4265 -43.0355 -4269.13 71.6142 -27.4265 71.6142 -3752.97 GPRESSURE: 1885 -4258.67 -46.26 -26.914 -51.0437 -4240.04 74.0476 -28.6681 82.6481 -3741.67 ENERGY: 1885 3114.1300 4016.6351 5621.3594 11.9717 -108147.7569 4488.9062 0.0000 0.0000 0.0000 -90894.7545 0.0000 -90894.7545 -90894.7545 0.0000 -4100.1544 -4080.1276 373612.4489 -4100.1544 -4080.1276 LINE MINIMIZER BRACKET: DX 0.000563739 0.00112748 DU -1.69969 10.8659 DUDX -7237.86 1171.66 18168.3 PRESSURE: 1886 -4246.67 -41.6 -26.9191 -41.6 -4243.27 76.3911 -26.9191 76.3911 -3742.91 GPRESSURE: 1886 -4245.21 -42.6446 -25.3237 -47.2869 -4239.9 75.8797 -24.8581 85.087 -3745.77 ENERGY: 1886 3097.2771 4016.9576 5621.8032 11.7892 -108132.7928 4479.2719 0.0000 0.0000 0.0000 -90905.6938 0.0000 -90905.6938 -90905.6938 0.0000 -4077.6179 -4076.9588 373612.4489 -4077.6179 -4076.9588 LINE MINIMIZER BRACKET: DX 0.000484857 7.88822e-05 DU -1.77308 0.0733907 DUDX -7237.86 -8.12146 1171.66 LINE MINIMIZER REDUCING GRADIENT FROM 14309 TO 14.309 PRESSURE: 1887 -4249.73 -38.9829 -25.9145 -38.9829 -4253.35 74.1704 -25.9145 74.1704 -3753.56 GPRESSURE: 1887 -4240.17 -37.8309 -24.4531 -42.0628 -4241.2 71.9388 -24.6508 81.9639 -3748.01 ENERGY: 1887 3099.3650 4013.4419 5621.5094 11.8529 -108140.9747 4482.8992 0.0000 0.0000 0.0000 -90911.9064 0.0000 -90911.9064 -90911.9064 0.0000 -4085.5496 -4076.4594 373612.4489 -4085.5496 -4076.4594 PRESSURE: 1888 -4255.66 -36.533 -24.7952 -36.533 -4266.52 71.7276 -24.7952 71.7276 -3766.77 GPRESSURE: 1888 -4235.29 -33.1531 -23.4628 -36.9811 -4242.81 67.7609 -24.3283 78.6096 -3750.25 ENERGY: 1888 3104.1831 4011.0667 5621.2781 11.9873 -108149.1950 4486.8695 0.0000 0.0000 0.0000 -90913.8103 0.0000 -90913.8103 -90913.8103 0.0000 -4096.3161 -4076.1149 373612.4489 -4096.3161 -4076.1149 PRESSURE: 1889 -4276.35 -32.0087 -22.3084 -32.0087 -4301.93 66.5476 -22.3084 66.5476 -3801.42 GPRESSURE: 1889 -4226.21 -24.0683 -21.2178 -27.0727 -4246.8 59.1055 -23.4236 71.5951 -3755.26 ENERGY: 1889 3122.0698 4009.7579 5621.0038 12.4688 -108166.0118 4495.9081 0.0000 0.0000 0.0000 -90904.8036 0.0000 -90904.8036 -90904.8036 0.0000 -4126.5683 -4076.0886 373612.4489 -4126.5683 -4076.0886 LINE MINIMIZER BRACKET: DX 0.000582296 0.00116459 DU -1.90393 9.00676 DUDX -6993.05 380.494 15334.4 PRESSURE: 1890 -4254.9 -36.7935 -24.9008 -36.7935 -4265.06 71.979 -24.9008 71.979 -3765.35 GPRESSURE: 1890 -4235.73 -33.6381 -23.5549 -37.5057 -4242.63 68.1851 -24.3541 78.9519 -3750.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 3103.5781 4011.2528 5621.2984 11.9706 -108148.3633 4486.4565 0.0000 0.0000 0.0000 -90913.8069 0.0000 -90913.8069 -90913.8069 0.0000 -4095.1041 -4076.1342 373612.4489 -4095.1041 -4076.1342 LINE MINIMIZER BRACKET: DX 5.82296e-05 0.00116459 DU -0.00341127 9.00676 DUDX -359.733 380.494 15334.4 PRESSURE: 1891 -4255.34 -36.642 -24.8373 -36.642 -4265.89 71.8332 -24.8373 71.8332 -3766.14 GPRESSURE: 1891 -4235.49 -33.3601 -23.5004 -37.2038 -4242.74 67.9421 -24.336 78.7547 -3750.15 ENERGY: 1891 3103.9176 4011.1459 5621.2868 11.9800 -108148.8367 4486.6901 0.0000 0.0000 0.0000 -90913.8163 0.0000 -90913.8163 -90913.8163 0.0000 -4095.7898 -4076.1256 373612.4489 -4095.7898 -4076.1256 LINE MINIMIZER BRACKET: DX 3.29994e-05 2.52302e-05 DU -0.00939872 0.00598744 DUDX -359.733 59.9659 380.494 PRESSURE: 1892 -4255.3 -36.6501 -24.8498 -36.6501 -4265.81 71.8459 -24.8498 71.8459 -3766.08 GPRESSURE: 1892 -4235.52 -33.3806 -23.5121 -37.2268 -4242.73 67.964 -24.3435 78.773 -3750.16 ENERGY: 1892 3103.8833 4011.1564 5621.2879 11.9790 -108148.8001 4486.6667 0.0000 0.0000 0.0000 -90913.8267 0.0000 -90913.8267 -90913.8267 0.0000 -4095.7319 -4076.1377 373612.4489 -4095.7319 -4076.1377 LINE MINIMIZER BRACKET: DX 2.96995e-05 3.29994e-06 DU -0.0198157 0.010417 DUDX -359.733 18.0078 59.9659 PRESSURE: 1893 -4255.25 -36.6673 -24.8553 -36.6673 -4265.74 71.8588 -24.8553 71.8588 -3766 GPRESSURE: 1893 -4235.53 -33.4092 -23.5163 -37.258 -4242.72 67.9859 -24.3453 78.7901 -3750.14 ENERGY: 1893 3103.8524 4011.1659 5621.2890 11.9782 -108148.7491 4486.6456 0.0000 0.0000 0.0000 -90913.8180 0.0000 -90913.8180 -90913.8180 0.0000 -4095.6612 -4076.1296 373612.4489 -4095.6612 -4076.1296 LINE MINIMIZER BRACKET: DX 2.96995e-06 3.29994e-06 DU -0.00877094 0.010417 DUDX -19.6866 18.0078 59.9659 PRESSURE: 1894 -4255.3 -36.6522 -24.8501 -36.6522 -4265.8 71.8457 -24.8501 71.8457 -3766.07 GPRESSURE: 1894 -4235.52 -33.3839 -23.5124 -37.2303 -4242.73 67.9648 -24.3434 78.7732 -3750.16 ENERGY: 1894 3103.8802 4011.1574 5621.2881 11.9790 -108148.7946 4486.6646 0.0000 0.0000 0.0000 -90913.8255 0.0000 -90913.8255 -90913.8255 0.0000 -4095.7244 -4076.1364 373612.4489 -4095.7244 -4076.1364 LINE MINIMIZER BRACKET: DX 2.96995e-07 3.29994e-06 DU -0.00126098 0.010417 DUDX 14.2474 18.0078 59.9659 PRESSURE: 1895 -4255.3 -36.6501 -24.8498 -36.6501 -4265.81 71.8459 -24.8498 71.8459 -3766.08 GPRESSURE: 1895 -4235.52 -33.3807 -23.5121 -37.2267 -4242.73 67.964 -24.3435 78.773 -3750.16 ENERGY: 1895 3103.8833 4011.1564 5621.2879 11.9790 -108148.8001 4486.6667 0.0000 0.0000 0.0000 -90913.8267 0.0000 -90913.8267 -90913.8267 0.0000 -4095.7319 -4076.1377 373612.4489 -4095.7319 -4076.1377 LINE MINIMIZER REDUCING GRADIENT FROM 13133.6 TO 13.1336 PRESSURE: 1896 -4254.77 -38.3129 -23.7031 -38.3129 -4258.15 73.4669 -23.7031 73.4669 -3759.32 GPRESSURE: 1896 -4233.04 -35.3217 -21.6149 -39.9935 -4235.95 68.3733 -22.7544 78.6982 -3742.71 ENERGY: 1896 3103.9084 4007.7886 5621.0330 12.0556 -108154.1884 4489.6280 0.0000 0.0000 0.0000 -90919.7748 0.0000 -90919.7748 -90919.7748 0.0000 -4090.7470 -4070.5661 373612.4489 -4090.7470 -4070.5661 PRESSURE: 1897 -4256.88 -40.0099 -22.5087 -40.0099 -4253.4 75.1273 -22.5087 75.1273 -3755.32 GPRESSURE: 1897 -4230.76 -37.2671 -19.6386 -42.7645 -4229.48 68.7989 -21.0963 78.6432 -3735.59 ENERGY: 1897 3106.4864 4005.3395 5620.8341 12.1701 -108159.7756 4492.8762 0.0000 0.0000 0.0000 -90922.0692 0.0000 -90922.0692 -90922.0692 0.0000 -4088.5350 -4065.2775 373612.4489 -4088.5350 -4065.2775 PRESSURE: 1898 -4268.51 -43.6223 -20.1261 -43.6223 -4251.99 78.5061 -20.1261 78.5061 -3754.92 GPRESSURE: 1898 -4226.23 -41.3318 -15.6223 -48.4875 -4216.91 69.6331 -17.7278 78.5225 -3721.69 ENERGY: 1898 3119.3116 4003.2117 5620.6060 12.5145 -108170.9830 4500.2848 0.0000 0.0000 0.0000 -90915.0544 0.0000 -90915.0544 -90915.0544 0.0000 -4091.8056 -4054.9431 373612.4489 -4091.8056 -4054.9431 LINE MINIMIZER BRACKET: DX 0.000599704 0.00119941 DU -2.2944 7.01481 DUDX -6819.77 -479.165 12311.9 PRESSURE: 1899 -4257.59 -40.3641 -22.2338 -40.3641 -4252.76 75.4827 -22.2338 75.4827 -3754.81 GPRESSURE: 1899 -4230.29 -37.6696 -19.2056 -43.3334 -4228.19 68.902 -20.7249 78.6511 -3734.16 ENERGY: 1899 3107.3085 4004.9602 5620.8011 12.1976 -108160.8805 4493.5614 0.0000 0.0000 0.0000 -90922.0516 0.0000 -90922.0516 -90922.0516 0.0000 -4088.3867 -4064.2157 373612.4489 -4088.3867 -4064.2157 LINE MINIMIZER BRACKET: DX 0.000599704 0.000119941 DU -2.2944 0.0176168 DUDX -6819.77 -479.165 792.672 PRESSURE: 1900 -4257.14 -40.1543 -22.3958 -40.1543 -4253.14 75.2389 -22.3958 75.2389 -3755.1 GPRESSURE: 1900 -4230.58 -37.4311 -19.4646 -42.9915 -4228.98 68.8123 -20.946 78.6213 -3735.03 TIMING: 1900 CPU: 312.424, 0.161657/step Wall: 312.424, 0.161657/step, 0.0942998 hours remaining, 2588.875000 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 3106.7890 4005.1900 5620.8212 12.1805 -108160.1935 4493.1370 0.0000 0.0000 0.0000 -90922.0758 0.0000 -90922.0758 -90922.0758 0.0000 -4088.4611 -4064.8656 373612.4489 -4088.4611 -4064.8656 LINE MINIMIZER BRACKET: DX 4.59005e-05 7.40403e-05 DU -0.00660331 0.0242201 DUDX -479.165 7.2083 792.672 LINE MINIMIZER REDUCING GRADIENT FROM 13359.2 TO 13.3592 PRESSURE: 1901 -4243.68 -38.375 -22.0038 -38.375 -4241.07 75.4356 -22.0038 75.4356 -3742.34 GPRESSURE: 1901 -4224.52 -35.701 -18.855 -41.9621 -4223.79 70.2692 -21.0857 78.9694 -3730 ENERGY: 1901 3105.1670 4002.9946 5620.4355 12.1177 -108164.1707 4495.3726 0.0000 0.0000 0.0000 -90928.0834 0.0000 -90928.0834 -90928.0834 0.0000 -4075.6980 -4059.4349 373612.4489 -4075.6980 -4059.4349 PRESSURE: 1902 -4232.69 -36.7222 -21.6455 -36.7222 -4231.82 75.5188 -21.6455 75.5188 -3732.3 GPRESSURE: 1902 -4218.48 -34.1051 -18.2282 -41.0712 -4218.81 71.5587 -21.2093 79.1581 -3725.3 ENERGY: 1902 3106.0142 4001.7027 5620.1032 12.1103 -108168.2250 4497.9068 0.0000 0.0000 0.0000 -90930.3877 0.0000 -90930.3877 -90930.3877 0.0000 -4065.6053 -4054.1975 373612.4489 -4065.6053 -4054.1975 PRESSURE: 1903 -4218.34 -33.7397 -20.8559 -33.7397 -4221.59 75.7802 -20.8559 75.7802 -3719.97 GPRESSURE: 1903 -4206.72 -31.2708 -16.7692 -39.6371 -4209.33 74.0854 -21.2803 79.5092 -3716.49 ENERGY: 1903 3115.1087 4001.8346 5619.6012 12.2630 -108176.4757 4503.9155 0.0000 0.0000 0.0000 -90923.7527 0.0000 -90923.7527 -90923.7527 0.0000 -4053.3007 -4044.1787 373612.4489 -4053.3007 -4044.1787 LINE MINIMIZER BRACKET: DX 0.000587671 0.00117534 DU -2.30437 6.63507 DUDX -7024.33 -677.858 12088.5 PRESSURE: 1904 -4230.87 -36.4252 -21.565 -36.4252 -4230.3 75.5756 -21.565 75.5756 -3730.6 GPRESSURE: 1904 -4217.36 -33.8215 -18.0895 -40.9257 -4217.83 71.8501 -21.223 79.2301 -3724.38 ENERGY: 1904 3106.4797 4001.5529 5620.0432 12.1155 -108169.0623 4498.4504 0.0000 0.0000 0.0000 -90930.4206 0.0000 -90930.4206 -90930.4206 0.0000 -4063.9241 -4053.1905 373612.4489 -4063.9241 -4053.1905 LINE MINIMIZER BRACKET: DX 0.000117534 0.00105781 DU -0.0328962 6.66797 DUDX -677.858 593.811 12088.5 PRESSURE: 1905 -4231.48 -36.5315 -21.6186 -36.5315 -4230.82 75.5504 -21.6186 75.5504 -3731.17 GPRESSURE: 1905 -4217.74 -33.9238 -18.1629 -40.9821 -4218.18 71.7442 -21.2456 79.2005 -3724.7 ENERGY: 1905 3106.3104 4001.5997 5620.0634 12.1135 -108168.7832 4498.2642 0.0000 0.0000 0.0000 -90930.4320 0.0000 -90930.4320 -90930.4320 0.0000 -4064.4895 -4053.5376 373612.4489 -4064.4895 -4053.5376 LINE MINIMIZER BRACKET: DX 7.7593e-05 3.99413e-05 DU -0.0442228 0.0113266 DUDX -677.858 161.422 593.811 PRESSURE: 1906 -4231.59 -36.5478 -21.625 -36.5478 -4230.92 75.5452 -21.625 75.5452 -3731.29 GPRESSURE: 1906 -4217.81 -33.9386 -18.1742 -40.9873 -4218.24 71.7229 -21.2446 79.1941 -3724.76 ENERGY: 1906 3106.2756 4001.6103 5620.0677 12.1131 -108168.7137 4498.2245 0.0000 0.0000 0.0000 -90930.4224 0.0000 -90930.4224 -90930.4224 0.0000 -4064.6022 -4053.6020 373612.4489 -4064.6022 -4053.6020 LINE MINIMIZER BRACKET: DX 8.56303e-06 3.99413e-05 DU -0.00959677 0.0113266 DUDX 68.8813 161.422 593.811 PRESSURE: 1907 -4231.48 -36.5315 -21.6186 -36.5315 -4230.82 75.5504 -21.6186 75.5504 -3731.17 GPRESSURE: 1907 -4217.74 -33.9238 -18.1629 -40.9821 -4218.18 71.7442 -21.2456 79.2005 -3724.7 ENERGY: 1907 3106.3104 4001.5997 5620.0634 12.1135 -108168.7832 4498.2642 0.0000 0.0000 0.0000 -90930.4320 0.0000 -90930.4320 -90930.4320 0.0000 -4064.4895 -4053.5376 373612.4489 -4064.4895 -4053.5376 LINE MINIMIZER REDUCING GRADIENT FROM 16079.6 TO 16.0796 PRESSURE: 1908 -4218.25 -38.6841 -18.96 -38.6841 -4220.85 77.4689 -18.96 77.4689 -3732.49 GPRESSURE: 1908 -4211.07 -35.2096 -16.2102 -42.2987 -4211.8 71.6239 -19.4963 79.5139 -3725.17 ENERGY: 1908 3104.6225 4001.4195 5619.6837 12.1220 -108176.0423 4501.4353 0.0000 0.0000 0.0000 -90936.7592 0.0000 -90936.7592 -90936.7592 0.0000 -4057.1936 -4049.3427 373612.4489 -4057.1936 -4049.3427 PRESSURE: 1909 -4208.35 -40.9387 -16.341 -40.9387 -4214.23 79.275 -16.341 79.275 -3736.89 GPRESSURE: 1909 -4204.7 -36.6117 -14.2581 -43.7339 -4205.58 71.3521 -17.7529 79.669 -3725.79 ENERGY: 1909 3106.1022 4001.9684 5619.3737 12.2006 -108183.4145 4504.9765 0.0000 0.0000 0.0000 -90938.7931 0.0000 -90938.7931 -90938.7931 0.0000 -4053.1581 -4045.3586 373612.4489 -4053.1581 -4045.3586 PRESSURE: 1910 -4198.08 -45.5744 -11.1033 -45.5744 -4210.94 83.0816 -11.1033 83.0816 -3755.1 GPRESSURE: 1910 -4192.42 -39.6088 -10.247 -46.7695 -4193.57 70.8682 -14.1619 80.0775 -3727.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 3118.6078 4005.2533 5618.9624 12.5660 -108198.3847 4513.2248 0.0000 0.0000 0.0000 -90929.7704 0.0000 -90929.7704 -90929.7704 0.0000 -4054.7075 -4037.8703 373612.4489 -4054.7075 -4037.8703 LINE MINIMIZER BRACKET: DX 0.000528418 0.00105684 DU -2.03386 9.02268 DUDX -7906.11 302.902 16879.9 PRESSURE: 1911 -4209.18 -40.7211 -16.5761 -40.7211 -4214.75 79.1062 -16.5761 79.1062 -3736.3 GPRESSURE: 1911 -4205.31 -36.4782 -14.4286 -43.5973 -4206.21 71.3948 -17.9018 79.6669 -3725.71 ENERGY: 1911 3105.8115 4001.8807 5619.4015 12.1896 -108182.6672 4504.6054 0.0000 0.0000 0.0000 -90938.7785 0.0000 -90938.7785 -90938.7785 0.0000 -4053.4101 -4045.7424 373612.4489 -4053.4101 -4045.7424 LINE MINIMIZER BRACKET: DX 5.28418e-05 0.00105684 DU -0.0145399 9.02268 DUDX -520.084 302.902 16879.9 PRESSURE: 1912 -4208.54 -40.8917 -16.4083 -40.8917 -4214.38 79.2178 -16.4083 79.2178 -3736.72 GPRESSURE: 1912 -4204.84 -36.5863 -14.3084 -43.709 -4205.76 71.3502 -17.7973 79.6551 -3725.76 ENERGY: 1912 3106.0230 4001.9447 5619.3809 12.1976 -108183.2109 4504.8789 0.0000 0.0000 0.0000 -90938.7858 0.0000 -90938.7858 -90938.7858 0.0000 -4053.2130 -4045.4507 373612.4489 -4053.2130 -4045.4507 LINE MINIMIZER BRACKET: DX 1.38445e-05 0.00105684 DU -0.00729244 9.02268 DUDX 87.228 302.902 16879.9 PRESSURE: 1913 -4208.35 -40.9387 -16.341 -40.9387 -4214.23 79.275 -16.341 79.275 -3736.89 GPRESSURE: 1913 -4204.7 -36.6117 -14.2581 -43.7339 -4205.58 71.3521 -17.7529 79.669 -3725.79 ENERGY: 1913 3106.1022 4001.9684 5619.3737 12.2006 -108183.4145 4504.9765 0.0000 0.0000 0.0000 -90938.7931 0.0000 -90938.7931 -90938.7931 0.0000 -4053.1581 -4045.3586 373612.4489 -4053.1581 -4045.3586 LINE MINIMIZER REDUCING GRADIENT FROM 14588.9 TO 14.5889 PRESSURE: 1914 -4213.62 -41.5898 -16.4491 -41.5898 -4216.46 82.5163 -16.4491 82.5163 -3737.17 GPRESSURE: 1914 -4209.52 -36.2408 -15.7556 -44.0467 -4208.44 74.3609 -19.2539 82.0632 -3723.52 ENERGY: 1914 3105.8342 4003.6169 5619.1561 12.1535 -108193.3984 4507.7272 0.0000 0.0000 0.0000 -90944.9104 0.0000 -90944.9104 -90944.9104 0.0000 -4055.7499 -4047.1591 373612.4489 -4055.7499 -4047.1591 PRESSURE: 1915 -4221.78 -42.3261 -16.546 -42.3261 -4221.65 85.8721 -16.546 85.8721 -3740.28 GPRESSURE: 1915 -4214.42 -35.9701 -17.2185 -44.4615 -4211.38 77.44 -20.7155 84.5406 -3721.35 ENERGY: 1915 3108.4063 4006.0430 5618.9790 12.1418 -108203.3728 4510.8197 0.0000 0.0000 0.0000 -90946.9830 0.0000 -90946.9830 -90946.9830 0.0000 -4061.2401 -4049.0483 373612.4489 -4061.2401 -4049.0483 PRESSURE: 1916 -4246.6 -43.8433 -16.751 -43.8433 -4241.18 92.6411 -16.751 92.6411 -3755.31 GPRESSURE: 1916 -4224.31 -35.5438 -20.0996 -45.3865 -4217.75 83.531 -23.5947 89.4247 -3717.59 ENERGY: 1916 3122.1075 4013.2279 5618.7455 12.2238 -108223.4325 4518.0713 0.0000 0.0000 0.0000 -90939.0565 0.0000 -90939.0565 -90939.0565 0.0000 -4081.0310 -4053.2139 373612.4489 -4081.0310 -4053.2139 LINE MINIMIZER BRACKET: DX 0.000550057 0.00110011 DU -2.07258 7.92655 DUDX -7390.04 -164.428 14413.5 PRESSURE: 1917 -4223.7 -42.453 -16.5562 -42.453 -4223.07 86.5103 -16.5562 86.5103 -3741.24 GPRESSURE: 1917 -4215.35 -35.8981 -17.5012 -44.5243 -4211.99 78.0181 -20.9979 84.9972 -3720.92 ENERGY: 1917 3109.2622 4006.6215 5618.9484 12.1437 -108205.3502 4511.4800 0.0000 0.0000 0.0000 -90946.8943 0.0000 -90946.8943 -90946.8943 0.0000 -4062.6685 -4049.4195 373612.4489 -4062.6685 -4049.4195 LINE MINIMIZER BRACKET: DX 0.000550057 0.000110011 DU -2.07258 0.0886958 DUDX -7390.04 -164.428 1285.3 PRESSURE: 1918 -4221.95 -42.351 -16.5513 -42.351 -4221.81 85.9313 -16.5513 85.9313 -3740.4 GPRESSURE: 1918 -4214.5 -35.9754 -17.2505 -44.4792 -4211.46 77.4932 -20.7476 84.5812 -3721.33 ENERGY: 1918 3108.4868 4006.0994 5618.9758 12.1419 -108203.5813 4510.8851 0.0000 0.0000 0.0000 -90946.9922 0.0000 -90946.9922 -90946.9922 0.0000 -4061.3889 -4049.0958 373612.4489 -4061.3889 -4049.0958 LINE MINIMIZER BRACKET: DX 1.10011e-05 9.90102e-05 DU -0.0092128 0.0979086 DUDX -164.428 -19.6946 1285.3 PRESSURE: 1919 -4222.12 -42.357 -16.5576 -42.357 -4221.94 85.9873 -16.5576 85.9873 -3740.49 GPRESSURE: 1919 -4214.58 -35.9634 -17.2812 -44.4799 -4211.51 77.5434 -20.7781 84.6215 -3721.3 ENERGY: 1919 3108.5602 4006.1505 5618.9730 12.1421 -108203.7599 4510.9441 0.0000 0.0000 0.0000 -90946.9901 0.0000 -90946.9901 -90946.9901 0.0000 -4061.5144 -4049.1300 373612.4489 -4061.5144 -4049.1300 LINE MINIMIZER BRACKET: DX 1.10011e-05 9.90102e-06 DU -0.0092128 0.00214137 DUDX -164.428 -19.6946 110.68 PRESSURE: 1920 -4221.97 -42.3505 -16.5527 -42.3505 -4221.83 85.9359 -16.5527 85.9359 -3740.41 GPRESSURE: 1920 -4214.51 -35.9732 -17.2543 -44.4779 -4211.47 77.4968 -20.7515 84.5843 -3721.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920 3108.4941 4006.1045 5618.9756 12.1419 -108203.6012 4510.8910 0.0000 0.0000 0.0000 -90946.9941 0.0000 -90946.9941 -90946.9941 0.0000 -4061.4036 -4049.1012 373612.4489 -4061.4036 -4049.1012 LINE MINIMIZER BRACKET: DX 9.90102e-07 8.91092e-06 DU -0.00191234 0.00405371 DUDX -19.6946 -6.68401 110.68 LINE MINIMIZER REDUCING GRADIENT FROM 14497.2 TO 14.4972 PRESSURE: 1921 -4217.86 -41.3685 -17.7232 -41.3685 -4211.91 82.5195 -17.7232 82.5195 -3738.72 GPRESSURE: 1921 -4210.85 -36.0526 -18.3806 -44.9832 -4206.83 76.6452 -21.7408 81.8194 -3726.59 ENERGY: 1921 3106.2058 4007.8866 5618.8124 12.0126 -108210.6052 4512.7552 0.0000 0.0000 0.0000 -90952.9327 0.0000 -90952.9327 -90952.9327 0.0000 -4056.1611 -4048.0885 373612.4489 -4056.1611 -4048.0885 PRESSURE: 1922 -4216.67 -40.3837 -18.9775 -40.3837 -4205.12 79.1408 -18.9775 79.1408 -3739.87 GPRESSURE: 1922 -4207.42 -36.1859 -19.5277 -45.5264 -4202.45 75.7866 -22.7558 79.0594 -3731.99 ENERGY: 1922 3106.6720 4010.4561 5618.7029 11.9364 -108217.7345 4514.9535 0.0000 0.0000 0.0000 -90955.0137 0.0000 -90955.0137 -90955.0137 0.0000 -4053.8851 -4047.2850 373612.4489 -4053.8851 -4047.2850 PRESSURE: 1923 -4222.72 -38.4118 -21.7093 -38.4118 -4200.83 72.1544 -21.7093 72.1544 -3751.01 GPRESSURE: 1923 -4200.89 -36.6433 -21.8466 -46.7704 -4194.34 73.7252 -24.835 73.2294 -3743.52 ENERGY: 1923 3115.8930 4017.9543 5618.6454 11.9424 -108232.3493 4520.3878 0.0000 0.0000 0.0000 -90947.5264 0.0000 -90947.5264 -90947.5264 0.0000 -4058.1870 -4046.2507 373612.4489 -4058.1870 -4046.2507 LINE MINIMIZER BRACKET: DX 0.000551209 0.00110242 DU -2.081 7.48727 DUDX -7412.14 -308.015 13994.9 PRESSURE: 1924 -4216.8 -40.1542 -19.2407 -40.1542 -4204.16 78.3782 -19.2407 78.3782 -3740.51 GPRESSURE: 1924 -4206.78 -36.1915 -19.7604 -45.608 -4201.62 75.5231 -22.9649 78.418 -3733.16 ENERGY: 1924 3107.0962 4011.0644 5618.6875 11.9275 -108219.2122 4515.4340 0.0000 0.0000 0.0000 -90955.0027 0.0000 -90955.0027 -90955.0027 0.0000 -4053.8234 -4047.1866 373612.4489 -4053.8234 -4047.1866 LINE MINIMIZER BRACKET: DX 0.000551209 0.000110242 DU -2.081 0.0109594 DUDX -7412.14 -308.015 1115.89 PRESSURE: 1925 -4216.68 -40.2943 -19.0849 -40.2943 -4204.72 78.856 -19.0849 78.856 -3740.1 GPRESSURE: 1925 -4207.15 -36.1844 -19.6236 -45.5544 -4202.11 75.69 -22.8422 78.8205 -3732.43 ENERGY: 1925 3106.8194 4010.6823 5618.6968 11.9328 -108218.2780 4515.1335 0.0000 0.0000 0.0000 -90955.0132 0.0000 -90955.0132 -90955.0132 0.0000 -4053.8328 -4047.2316 373612.4489 -4053.8328 -4047.2316 LINE MINIMIZER BRACKET: DX 0.000551209 4.16714e-05 DU -2.081 0.000493989 DUDX -7412.14 -308.015 230.119 LINE MINIMIZER REDUCING GRADIENT FROM 14283.6 TO 14.2836 PRESSURE: 1926 -4216.25 -38.5316 -24.0603 -38.5316 -4201.94 77.9276 -24.0603 77.9276 -3734.34 GPRESSURE: 1926 -4212.3 -35.4729 -23.4821 -44.3239 -4204.16 74.1283 -26.93 76.7072 -3734.5 ENERGY: 1926 3102.9369 4012.1123 5618.5142 11.8940 -108222.9914 4516.8289 0.0000 0.0000 0.0000 -90960.7051 0.0000 -90960.7051 -90960.7051 0.0000 -4050.8435 -4050.3191 373612.4489 -4050.8435 -4050.3191 PRESSURE: 1927 -4218.7 -36.7317 -29.1839 -36.7317 -4202.33 77.1258 -29.1839 77.1258 -3731.4 GPRESSURE: 1927 -4217.6 -34.7684 -27.4257 -43.1031 -4206.48 72.6402 -31.1064 74.6875 -3736.75 ENERGY: 1927 3102.1016 4014.4127 5618.3870 11.9251 -108227.7797 4518.8561 0.0000 0.0000 0.0000 -90962.0972 0.0000 -90962.0972 -90962.0972 0.0000 -4050.8087 -4053.6114 373612.4489 -4050.8087 -4053.6114 PRESSURE: 1928 -4232.36 -32.9277 -39.4439 -32.9277 -4212.06 76.011 -39.4439 76.011 -3734.06 GPRESSURE: 1928 -4228.82 -33.349 -35.1529 -40.639 -4211.41 70.0174 -39.293 71.0167 -3741.91 ENERGY: 1928 3109.5694 4021.6252 5618.2966 12.1953 -108237.5014 4523.9406 0.0000 0.0000 0.0000 -90951.8744 0.0000 -90951.8744 -90951.8744 0.0000 -4059.4915 -4060.7146 373612.4489 -4059.4915 -4060.7146 LINE MINIMIZER BRACKET: DX 0.00054576 0.00109152 DU -1.39208 10.2228 DUDX -6418.4 1453.93 17252.2 PRESSURE: 1929 -4218.03 -37.0961 -28.2038 -37.0961 -4202 77.2744 -28.2038 77.2744 -3731.76 GPRESSURE: 1929 -4216.61 -34.9301 -26.6647 -43.3589 -4206.01 72.9149 -30.3038 75.0597 -3736.37 ENERGY: 1929 3102.0270 4013.9305 5618.4059 11.9143 -108226.9046 4518.4631 0.0000 0.0000 0.0000 -90962.1639 0.0000 -90962.1639 -90962.1639 0.0000 -4050.5956 -4052.9986 373612.4489 -4050.5956 -4052.9986 LINE MINIMIZER BRACKET: DX 0.000446688 9.90719e-05 DU -1.45875 0.066673 DUDX -6418.4 23.9516 1453.93 PRESSURE: 1930 -4217.75 -37.2647 -27.7577 -37.2647 -4201.83 77.3121 -27.7577 77.3121 -3731.9 GPRESSURE: 1930 -4216.16 -35.0073 -26.3174 -43.4793 -4205.76 73.0087 -29.9361 75.1964 -3736.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 3102.0261 4013.7224 5618.4151 11.9102 -108226.4768 4518.2895 0.0000 0.0000 0.0000 -90962.1134 0.0000 -90962.1134 -90962.1134 0.0000 -4050.4960 -4052.6891 373612.4489 -4050.4960 -4052.6891 LINE MINIMIZER BRACKET: DX 4.46688e-05 9.90719e-05 DU -0.0504683 0.066673 DUDX -620.506 23.9516 1453.93 PRESSURE: 1931 -4218.01 -37.1175 -28.1548 -37.1175 -4201.98 77.2852 -28.1548 77.2852 -3731.77 GPRESSURE: 1931 -4216.58 -34.9424 -26.6258 -43.3755 -4205.99 72.9318 -30.2627 75.0802 -3736.34 ENERGY: 1931 3102.0260 4013.9094 5618.4068 11.9139 -108226.8639 4518.4456 0.0000 0.0000 0.0000 -90962.1622 0.0000 -90962.1622 -90962.1622 0.0000 -4050.5869 -4052.9700 373612.4489 -4050.5869 -4052.9700 LINE MINIMIZER BRACKET: DX 4.46688e-06 9.90719e-05 DU -0.00166087 0.066673 DUDX -40.554 23.9516 1453.93 PRESSURE: 1932 -4218.03 -37.0985 -28.1993 -37.0985 -4202 77.2743 -28.1993 77.2743 -3731.76 GPRESSURE: 1932 -4216.61 -34.9316 -26.6611 -43.3609 -4206.01 72.9154 -30.3001 75.0606 -3736.37 ENERGY: 1932 3102.0268 4013.9284 5618.4060 11.9143 -108226.9023 4518.4613 0.0000 0.0000 0.0000 -90962.1654 0.0000 -90962.1654 -90962.1654 0.0000 -4050.5965 -4052.9975 373612.4489 -4050.5965 -4052.9975 LINE MINIMIZER BRACKET: DX 4.0202e-06 4.46688e-07 DU -0.00319083 0.00152996 DUDX -40.554 17.5096 23.9516 PRESSURE: 1933 -4218.02 -37.0998 -28.1948 -37.0998 -4202 77.275 -28.1948 77.275 -3731.76 GPRESSURE: 1933 -4216.61 -34.932 -26.6575 -43.3618 -4206.01 72.9166 -30.2963 75.0622 -3736.37 ENERGY: 1933 3102.0268 4013.9265 5618.4061 11.9142 -108226.8991 4518.4598 0.0000 0.0000 0.0000 -90962.1657 0.0000 -90962.1657 -90962.1657 0.0000 -4050.5962 -4052.9954 373612.4489 -4050.5962 -4052.9954 LINE MINIMIZER BRACKET: DX 3.61818e-06 4.0202e-07 DU -0.00351465 0.000323818 DUDX -40.554 11.7018 17.5096 LINE MINIMIZER REDUCING GRADIENT FROM 13325.6 TO 13.3256 PRESSURE: 1934 -4215.39 -36.3432 -26.6508 -36.3432 -4200.26 78.9198 -26.6508 78.9198 -3729.86 GPRESSURE: 1934 -4215.97 -34.1287 -25.2838 -41.3457 -4203.18 75.3876 -29.1299 77.155 -3734.74 ENERGY: 1934 3100.3162 4014.6510 5618.1931 11.9070 -108232.3119 4519.4833 0.0000 0.0000 0.0000 -90967.7614 0.0000 -90967.7614 -90967.7614 0.0000 -4048.5039 -4051.2963 373612.4489 -4048.5039 -4051.2963 PRESSURE: 1935 -4215.39 -35.5919 -25.1166 -35.5919 -4201.26 80.6427 -25.1166 80.6427 -3730.55 GPRESSURE: 1935 -4215.4 -33.3592 -23.8589 -39.3626 -4200.48 77.9175 -27.9343 79.3009 -3733.25 ENERGY: 1935 3101.2907 4016.2964 5618.0251 11.9376 -108237.7424 4520.8090 0.0000 0.0000 0.0000 -90969.3835 0.0000 -90969.3835 -90969.3835 0.0000 -4049.0649 -4049.7101 373612.4489 -4049.0649 -4049.7101 PRESSURE: 1936 -4223.69 -33.9667 -22.1501 -33.9667 -4211.58 83.937 -22.1501 83.937 -3739.86 GPRESSURE: 1936 -4214.86 -31.7719 -20.9594 -35.3477 -4195.57 82.786 -25.4907 83.3834 -3730.84 ENERGY: 1936 3111.3174 4022.3357 5617.8231 12.1121 -108248.8986 4524.3951 0.0000 0.0000 0.0000 -90960.9152 0.0000 -90960.9152 -90960.9152 0.0000 -4058.3774 -4047.0893 373612.4489 -4058.3774 -4047.0893 LINE MINIMIZER BRACKET: DX 0.00056395 0.0011279 DU -1.62215 8.46838 DUDX -6404.88 525.155 14443.3 PRESSURE: 1937 -4215.27 -35.6777 -25.2969 -35.6777 -4201.02 80.4767 -25.2969 80.4767 -3730.35 GPRESSURE: 1937 -4215.45 -33.4446 -24.0303 -39.5695 -4200.73 77.6697 -28.0808 79.0936 -3733.38 ENERGY: 1937 3101.0723 4016.0906 5618.0398 11.9329 -108237.1874 4520.6627 0.0000 0.0000 0.0000 -90969.3892 0.0000 -90969.3892 -90969.3892 0.0000 -4048.8780 -4049.8514 373612.4489 -4048.8780 -4049.8514 LINE MINIMIZER BRACKET: DX 0.000507555 5.6395e-05 DU -1.62779 0.00563557 DUDX -6404.88 -168.431 525.155 PRESSURE: 1938 -4215.3 -35.6602 -25.236 -35.6602 -4201.1 80.5353 -25.236 80.5353 -3730.41 GPRESSURE: 1938 -4215.43 -33.4275 -23.9721 -39.5135 -4200.66 77.7546 -28.0306 79.1659 -3733.34 ENERGY: 1938 3101.1379 4016.1542 5618.0352 11.9343 -108237.3665 4520.7083 0.0000 0.0000 0.0000 -90969.3967 0.0000 -90969.3967 -90969.3967 0.0000 -4048.9390 -4049.8121 373612.4489 -4048.9390 -4049.8121 LINE MINIMIZER BRACKET: DX 1.76975e-05 3.86975e-05 DU -0.00749495 0.0131305 DUDX -168.431 49.1752 525.155 PRESSURE: 1939 -4215.31 -35.6601 -25.2412 -35.6601 -4201.11 80.5308 -25.2412 80.5308 -3730.41 GPRESSURE: 1939 -4215.44 -33.4271 -23.9769 -39.5172 -4200.68 77.7475 -28.0347 79.16 -3733.35 ENERGY: 1939 3101.1312 4016.1478 5618.0356 11.9342 -108237.3547 4520.7037 0.0000 0.0000 0.0000 -90969.4022 0.0000 -90969.4022 -90969.4022 0.0000 -4048.9390 -4049.8223 373612.4489 -4048.9390 -4049.8223 LINE MINIMIZER BRACKET: DX 1.59278e-05 1.76975e-06 DU -0.0130106 0.0055157 DUDX -168.431 27.3761 49.1752 PRESSURE: 1940 -4215.3 -35.6583 -25.249 -35.6583 -4201.1 80.528 -25.249 80.528 -3730.4 GPRESSURE: 1940 -4215.44 -33.4253 -23.9845 -39.5186 -4200.68 77.7424 -28.0415 79.1554 -3733.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 3101.1252 4016.1420 5618.0360 11.9340 -108237.3380 4520.6996 0.0000 0.0000 0.0000 -90969.4011 0.0000 -90969.4011 -90969.4011 0.0000 -4048.9328 -4049.8254 373612.4489 -4048.9328 -4049.8254 LINE MINIMIZER BRACKET: DX 1.59278e-06 1.76975e-06 DU -0.0011228 0.0055157 DUDX 7.77258 27.3761 49.1752 PRESSURE: 1941 -4215.31 -35.6601 -25.2412 -35.6601 -4201.11 80.5308 -25.2412 80.5308 -3730.41 GPRESSURE: 1941 -4215.44 -33.4271 -23.9769 -39.5172 -4200.68 77.7475 -28.0347 79.16 -3733.35 ENERGY: 1941 3101.1312 4016.1478 5618.0356 11.9342 -108237.3547 4520.7037 0.0000 0.0000 0.0000 -90969.4022 0.0000 -90969.4022 -90969.4022 0.0000 -4048.9390 -4049.8223 373612.4489 -4048.9390 -4049.8223 LINE MINIMIZER REDUCING GRADIENT FROM 13316.5 TO 13.3165 PRESSURE: 1942 -4220.64 -35.1118 -27.7545 -35.1118 -4204.44 79.5654 -27.7545 79.5654 -3737 GPRESSURE: 1942 -4215.52 -34.3426 -26.2352 -39.194 -4201.77 79.5357 -30.143 80.2462 -3735.69 ENERGY: 1942 3101.7814 4016.1580 5617.9035 11.9792 -108244.2311 4521.2558 0.0000 0.0000 0.0000 -90975.1532 0.0000 -90975.1532 -90975.1532 0.0000 -4054.0287 -4050.9948 373612.4489 -4054.0287 -4050.9948 PRESSURE: 1943 -4228.65 -34.554 -30.2889 -34.554 -4210.61 78.6592 -30.2889 78.6592 -3746.05 GPRESSURE: 1943 -4215.73 -35.267 -28.4339 -38.8947 -4203.03 81.3211 -32.1882 81.3425 -3738.05 ENERGY: 1943 3104.7675 4016.8813 5617.8181 12.0659 -108251.1871 4522.1123 0.0000 0.0000 0.0000 -90977.5420 0.0000 -90977.5420 -90977.5420 0.0000 -4061.7690 -4052.2689 373612.4489 -4061.7690 -4052.2689 PRESSURE: 1944 -4252.41 -33.3885 -35.7266 -33.3885 -4231.38 76.8707 -35.7266 76.8707 -3772.14 GPRESSURE: 1944 -4216.22 -37.1863 -32.9663 -38.3466 -4206 84.7515 -36.4333 83.4046 -3743.47 ENERGY: 1944 3117.7818 4020.4657 5617.7873 12.3653 -108265.4644 4524.7692 0.0000 0.0000 0.0000 -90972.2951 0.0000 -90972.2951 -90972.2951 0.0000 -4085.3091 -4055.2309 373612.4489 -4085.3091 -4055.2309 LINE MINIMIZER BRACKET: DX 0.000557707 0.00111541 DU -2.38875 5.24686 DUDX -7318.71 -1298.4 10841.4 PRESSURE: 1945 -4230.73 -34.4286 -30.8676 -34.4286 -4212.31 78.493 -30.8676 78.493 -3748.4 GPRESSURE: 1945 -4215.78 -35.4694 -28.929 -38.8333 -4203.32 81.7279 -32.6481 81.602 -3738.64 ENERGY: 1945 3105.7215 4017.1315 5617.8058 12.0902 -108252.7232 4522.3383 0.0000 0.0000 0.0000 -90977.6359 0.0000 -90977.6359 -90977.6359 0.0000 -4063.8131 -4052.5801 373612.4489 -4063.8131 -4052.5801 LINE MINIMIZER BRACKET: DX 0.000120641 0.000994773 DU -0.0939335 5.3408 DUDX -1298.4 7.57534 10841.4 LINE MINIMIZER REDUCING GRADIENT FROM 13873.6 TO 13.8736 PRESSURE: 1946 -4233.48 -32.8495 -33.8832 -32.8495 -4211.81 80.3111 -33.8832 80.3111 -3744.66 GPRESSURE: 1946 -4217.85 -33.034 -30.5426 -36.5141 -4203.76 82.8291 -33.4062 82.9306 -3736.13 ENERGY: 1946 3105.4694 4014.8705 5617.6986 12.1204 -108256.3660 4522.7206 0.0000 0.0000 0.0000 -90983.4865 0.0000 -90983.4865 -90983.4865 0.0000 -4063.3138 -4052.5785 373612.4489 -4063.3138 -4052.5785 PRESSURE: 1947 -4238.91 -31.2162 -37.0146 -31.2162 -4214.23 82.2253 -37.0146 82.2253 -3743.49 GPRESSURE: 1947 -4219.95 -30.5821 -32.2274 -34.1763 -4204.29 83.9728 -34.2265 84.3008 -3733.72 ENERGY: 1947 3107.5716 4013.2638 5617.6398 12.2070 -108260.0970 4523.4413 0.0000 0.0000 0.0000 -90985.9736 0.0000 -90985.9736 -90985.9736 0.0000 -4065.5432 -4052.6544 373612.4489 -4065.5432 -4052.6544 PRESSURE: 1948 -4258.12 -27.984 -43.3016 -27.984 -4227.91 86.3168 -43.3016 86.3168 -3748.63 GPRESSURE: 1948 -4224.54 -25.806 -35.4558 -29.6314 -4205.73 86.3502 -35.7463 87.123 -3728.94 ENERGY: 1948 3118.8537 4012.0211 5617.6678 12.5497 -108267.8848 4525.9366 0.0000 0.0000 0.0000 -90980.8558 0.0000 -90980.8558 -90980.8558 0.0000 -4078.2209 -4053.0698 373612.4489 -4078.2209 -4053.0698 LINE MINIMIZER BRACKET: DX 0.000542003 0.00108401 DU -2.48713 5.1178 DUDX -7682.87 -1469.95 11054.4 PRESSURE: 1949 -4240.67 -30.8526 -37.7227 -30.8526 -4215.24 82.6821 -37.7227 82.6821 -3743.55 GPRESSURE: 1949 -4220.53 -30.0274 -32.5818 -33.6506 -4204.44 84.2381 -34.3819 84.6193 -3733.13 ENERGY: 1949 3108.4168 4012.9786 5617.6330 12.2358 -108261.0103 4523.6631 0.0000 0.0000 0.0000 -90986.0831 0.0000 -90986.0831 -90986.0831 0.0000 -4066.4876 -4052.6972 373612.4489 -4066.4876 -4052.6972 LINE MINIMIZER BRACKET: DX 0.000128687 0.000955319 DU -0.109501 5.2273 DUDX -1469.95 9.07583 11054.4 LINE MINIMIZER REDUCING GRADIENT FROM 13896 TO 13.896 PRESSURE: 1950 -4228.08 -32.0307 -34.6344 -32.0307 -4205.17 82.1188 -34.6344 82.1188 -3737.23 GPRESSURE: 1950 -4217.35 -31.3135 -30.4218 -35.5512 -4196.87 82.5511 -30.9042 83.0413 -3730.77 TIMING: 1950 CPU: 320.723, 0.165986/step Wall: 320.723, 0.165986/step, 0.0945199 hours remaining, 2589.156250 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 3106.1316 4009.1952 5617.5110 12.1563 -108261.0258 4524.1469 0.0000 0.0000 0.0000 -90991.8848 0.0000 -90991.8848 -90991.8848 0.0000 -4056.8254 -4048.3283 373612.4489 -4056.8254 -4048.3283 PRESSURE: 1951 -4218.22 -33.2772 -31.5319 -33.2772 -4197.94 81.5536 -31.5319 81.5536 -3733.38 GPRESSURE: 1951 -4214.19 -32.7071 -28.2088 -37.5606 -4189.43 80.8232 -27.3716 81.4254 -3728.35 ENERGY: 1951 3106.3684 4006.1054 5617.4250 12.1023 -108261.0539 4524.9663 0.0000 0.0000 0.0000 -90994.0864 0.0000 -90994.0864 -90994.0864 0.0000 -4049.8471 -4043.9883 373612.4489 -4049.8471 -4043.9883 PRESSURE: 1952 -4206.73 -35.7476 -25.4334 -35.7476 -4192.01 80.6454 -25.4334 80.6454 -3733.33 GPRESSURE: 1952 -4207.96 -35.6159 -23.7668 -41.658 -4174.89 77.4842 -20.2674 78.2928 -3723.55 ENERGY: 1952 3114.4118 4002.0096 5617.3605 12.0710 -108261.2619 4527.6532 0.0000 0.0000 0.0000 -90987.7558 0.0000 -90987.7558 -90987.7558 0.0000 -4044.0244 -4035.4645 373612.4489 -4044.0244 -4035.4645 LINE MINIMIZER BRACKET: DX 0.00053725 0.0010745 DU -2.20169 6.33061 DUDX -7348.82 -786.661 12417.4 PRESSURE: 1953 -4216.56 -33.4998 -30.9418 -33.4998 -4196.84 81.4524 -30.9418 81.4524 -3732.9 GPRESSURE: 1953 -4213.54 -32.9635 -27.7941 -37.9392 -4187.95 80.4842 -26.6897 81.108 -3727.85 ENERGY: 1953 3106.7184 4005.5707 5617.4121 12.0945 -108261.0536 4525.1714 0.0000 0.0000 0.0000 -90994.0865 0.0000 -90994.0865 -90994.0865 0.0000 -4048.7650 -4043.1152 373612.4489 -4048.7650 -4043.1152 LINE MINIMIZER BRACKET: DX 0.00010745 0.000967049 DU -8.4213e-05 6.33069 DUDX -786.661 527.834 12417.4 LINE MINIMIZER REDUCING GRADIENT FROM 14015 TO 14.015 PRESSURE: 1954 -4217.53 -30.9102 -34.3416 -30.9102 -4198.26 80.5105 -34.3416 80.5105 -3729.64 GPRESSURE: 1954 -4216.2 -30.1494 -32.2522 -35.6619 -4188.57 78.78 -31.5993 78.6455 -3724.63 ENERGY: 1954 3105.7113 4003.3214 5617.3247 11.9131 -108263.1825 4525.6127 0.0000 0.0000 0.0000 -90999.2991 0.0000 -90999.2991 -90999.2991 0.0000 -4048.4770 -4043.1304 373612.4489 -4048.4770 -4043.1304 PRESSURE: 1955 -4221.23 -28.2977 -37.7151 -28.2977 -4202.88 79.5816 -37.7151 79.5816 -3728.89 GPRESSURE: 1955 -4218.8 -27.2912 -36.6599 -33.3536 -4189.57 77.0409 -36.4464 76.1646 -3721.33 ENERGY: 1955 3107.7709 4001.8718 5617.2840 11.7812 -108265.2675 4526.4049 0.0000 0.0000 0.0000 -91000.1546 0.0000 -91000.1546 -91000.1546 0.0000 -4050.9978 -4043.2343 373612.4489 -4050.9978 -4043.2343 PRESSURE: 1956 -4238.13 -23.0492 -44.4922 -23.0492 -4221.3 77.8094 -44.4922 77.8094 -3735.97 GPRESSURE: 1956 -4225.15 -21.509 -45.4324 -28.6596 -4192.38 73.5265 -46.0956 71.1532 -3715.6 ENERGY: 1956 3121.1134 4001.3693 5617.3416 11.6650 -108269.9927 4529.0893 0.0000 0.0000 0.0000 -90989.4143 0.0000 -90989.4143 -90989.4143 0.0000 -4065.1356 -4044.3734 373612.4489 -4065.1356 -4044.3734 LINE MINIMIZER BRACKET: DX 0.000520976 0.00104195 DU -0.855484 10.7403 DUDX -5920.02 2198.63 18540.8 PRESSURE: 1957 -4219.86 -29.0547 -36.8281 -29.0547 -4201.18 79.7977 -36.8281 79.7977 -3728.81 GPRESSURE: 1957 -4218.03 -28.1197 -35.4781 -34.0231 -4189.19 77.4932 -35.1427 76.8291 -3722.24 ENERGY: 1957 3106.8679 4002.2051 5617.2909 11.8139 -108264.6327 4526.1417 0.0000 0.0000 0.0000 -91000.3132 0.0000 -91000.3132 -91000.3132 0.0000 -4049.9460 -4043.1542 373612.4489 -4049.9460 -4043.1542 LINE MINIMIZER BRACKET: DX 0.000371859 0.000149118 DU -1.01405 0.158562 DUDX -5920.02 -128.066 2198.63 PRESSURE: 1958 -4219.97 -28.9944 -36.9083 -28.9944 -4201.33 79.767 -36.9083 79.767 -3728.81 GPRESSURE: 1958 -4218.09 -28.0523 -35.588 -33.9715 -4189.23 77.4387 -35.2647 76.7533 -3722.16 ENERGY: 1958 3106.9469 4002.1688 5617.2900 11.8105 -108264.6925 4526.1667 0.0000 0.0000 0.0000 -91000.3096 0.0000 -91000.3096 -91000.3096 0.0000 -4050.0368 -4043.1580 373612.4489 -4050.0368 -4043.1580 LINE MINIMIZER BRACKET: DX 0.000371859 1.49118e-05 DU -1.01405 0.00360797 DUDX -5920.02 -128.066 104.521 PRESSURE: 1959 -4219.88 -29.0405 -36.8402 -29.0405 -4201.2 79.7875 -36.8402 79.7875 -3728.81 GPRESSURE: 1959 -4218.04 -28.1044 -35.4955 -34.0104 -4189.2 77.4789 -35.1622 76.8112 -3722.23 ENERGY: 1959 3106.8814 4002.1987 5617.2907 11.8133 -108264.6456 4526.1460 0.0000 0.0000 0.0000 -91000.3154 0.0000 -91000.3154 -91000.3154 0.0000 -4049.9642 -4043.1575 373612.4489 -4049.9642 -4043.1575 LINE MINIMIZER BRACKET: DX 2.58052e-06 1.23312e-05 DU -0.0022372 0.00584517 DUDX -128.066 -87.8398 104.521 PRESSURE: 1960 -4219.89 -29.0354 -36.8487 -29.0354 -4201.22 79.7836 -36.8487 79.7836 -3728.81 GPRESSURE: 1960 -4218.04 -28.0987 -35.5062 -34.0058 -4189.21 77.4728 -35.174 76.8033 -3722.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960 3106.8879 4002.1957 5617.2907 11.8131 -108264.6515 4526.1480 0.0000 0.0000 0.0000 -91000.3161 0.0000 -91000.3161 -91000.3161 0.0000 -4049.9726 -4043.1589 373612.4489 -4049.9726 -4043.1589 LINE MINIMIZER BRACKET: DX 1.23312e-06 1.10981e-05 DU -0.000717102 0.00656227 DUDX -87.8398 -68.6375 104.521 PRESSURE: 1961 -4219.9 -29.0307 -36.8548 -29.0307 -4201.24 79.7864 -36.8548 79.7864 -3728.82 GPRESSURE: 1961 -4218.05 -28.0935 -35.5145 -34.0016 -4189.21 77.4741 -35.1831 76.8029 -3722.23 ENERGY: 1961 3106.8937 4002.1930 5617.2906 11.8128 -108264.6609 4526.1499 0.0000 0.0000 0.0000 -91000.3208 0.0000 -91000.3208 -91000.3208 0.0000 -4049.9845 -4043.1643 373612.4489 -4049.9845 -4043.1643 LINE MINIMIZER BRACKET: DX 1.10981e-06 9.98831e-06 DU -0.00467858 0.0112408 DUDX -68.6375 -51.3371 104.521 PRESSURE: 1962 -4219.91 -29.0298 -36.8574 -29.0298 -4201.26 79.7877 -36.8574 79.7877 -3728.82 GPRESSURE: 1962 -4218.06 -28.0922 -35.5193 -34.0012 -4189.22 77.4734 -35.1886 76.8009 -3722.22 ENERGY: 1962 3106.8990 4002.1906 5617.2905 11.8126 -108264.6681 4526.1516 0.0000 0.0000 0.0000 -91000.3239 0.0000 -91000.3239 -91000.3239 0.0000 -4049.9939 -4043.1679 373612.4489 -4049.9939 -4043.1679 LINE MINIMIZER BRACKET: DX 9.98831e-07 8.98948e-06 DU -0.00305242 0.0142933 DUDX -51.3371 -35.7634 104.521 PRESSURE: 1963 -4219.91 -29.0265 -36.8611 -29.0265 -4201.26 79.7852 -36.8611 79.7852 -3728.82 GPRESSURE: 1963 -4218.06 -28.0885 -35.5247 -33.9985 -4189.23 77.4697 -35.195 76.7957 -3722.21 ENERGY: 1963 3106.9037 4002.1884 5617.2905 11.8124 -108264.6704 4526.1531 0.0000 0.0000 0.0000 -91000.3224 0.0000 -91000.3224 -91000.3224 0.0000 -4049.9981 -4043.1668 373612.4489 -4049.9981 -4043.1668 LINE MINIMIZER BRACKET: DX 9.98831e-07 8.98948e-07 DU -0.00305242 0.00148346 DUDX -51.3371 -35.7634 -21.7368 PRESSURE: 1964 -4219.91 -29.0298 -36.8574 -29.0298 -4201.26 79.7877 -36.8574 79.7877 -3728.82 GPRESSURE: 1964 -4218.06 -28.0922 -35.5193 -34.0012 -4189.22 77.4734 -35.1886 76.8009 -3722.22 ENERGY: 1964 3106.8990 4002.1906 5617.2905 11.8126 -108264.6681 4526.1516 0.0000 0.0000 0.0000 -91000.3239 0.0000 -91000.3239 -91000.3239 0.0000 -4049.9939 -4043.1679 373612.4489 -4049.9939 -4043.1679 LINE MINIMIZER REDUCING GRADIENT FROM 12805 TO 12.805 PRESSURE: 1965 -4221.79 -30.5991 -35.244 -30.5991 -4194.34 79.6706 -35.244 79.6706 -3728.06 GPRESSURE: 1965 -4214.01 -28.5327 -34.0679 -35.0348 -4181.48 78.2052 -34.9652 76.1631 -3719.03 ENERGY: 1965 3107.5233 4001.1237 5617.2347 11.7115 -108269.5381 4526.3200 0.0000 0.0000 0.0000 -91005.6249 0.0000 -91005.6249 -91005.6249 0.0000 -4048.0623 -4038.1748 373612.4489 -4048.0623 -4038.1748 PRESSURE: 1966 -4226.41 -32.0978 -33.6575 -32.0978 -4190.15 79.5981 -33.6575 79.5981 -3729.8 GPRESSURE: 1966 -4210.21 -28.9315 -32.6357 -36.026 -4173.89 78.9481 -34.7577 75.5233 -3715.98 ENERGY: 1966 3110.6745 4000.6908 5617.2316 11.6642 -108274.5523 4526.7948 0.0000 0.0000 0.0000 -91007.4964 0.0000 -91007.4964 -91007.4964 0.0000 -4048.7852 -4033.3587 373612.4489 -4048.7852 -4033.3587 PRESSURE: 1967 -4243.28 -35.3248 -30.5326 -35.3248 -4189.61 79.6202 -30.5326 79.6202 -3740.18 GPRESSURE: 1967 -4202.71 -30.0533 -29.741 -38.3318 -4158.87 80.4902 -34.3114 74.2681 -3709.7 ENERGY: 1967 3124.5783 4001.7287 5617.3818 11.7303 -108284.5585 4528.7010 0.0000 0.0000 0.0000 -91000.4385 0.0000 -91000.4385 -91000.4385 0.0000 -4057.6912 -4023.7601 373612.4489 -4057.6912 -4023.7601 LINE MINIMIZER BRACKET: DX 0.000551683 0.00110337 DU -1.87156 7.05796 DUDX -6468.04 -112.084 12688.4 PRESSURE: 1968 -4227.59 -32.4048 -33.3409 -32.4048 -4189.6 79.5953 -33.3409 79.5953 -3730.41 GPRESSURE: 1968 -4209.4 -29.0247 -32.346 -36.2311 -4172.36 79.1057 -34.7128 75.4023 -3715.35 ENERGY: 1968 3111.6083 4000.6803 5617.2373 11.6611 -108275.5257 4526.9273 0.0000 0.0000 0.0000 -91007.4114 0.0000 -91007.4114 -91007.4114 0.0000 -4049.1993 -4032.3695 373612.4489 -4049.1993 -4032.3695 LINE MINIMIZER BRACKET: DX 0.000551683 0.000110337 DU -1.87156 0.0850228 DUDX -6468.04 -112.084 1162.35 PRESSURE: 1969 -4226.52 -32.1349 -33.6377 -32.1349 -4190.09 79.5904 -33.6377 79.5904 -3729.84 GPRESSURE: 1969 -4210.12 -28.9473 -32.6192 -36.0533 -4173.74 78.9567 -34.7653 75.5038 -3715.9 ENERGY: 1969 3110.7633 4000.6886 5617.2321 11.6638 -108274.6452 4526.8075 0.0000 0.0000 0.0000 -91007.4900 0.0000 -91007.4900 -91007.4900 0.0000 -4048.8176 -4033.2556 373612.4489 -4048.8176 -4033.2556 LINE MINIMIZER BRACKET: DX 0.000551683 1.10337e-05 DU -1.87156 0.00643218 DUDX -6468.04 -112.084 15.3494 PRESSURE: 1970 -4226.42 -32.0999 -33.6564 -32.0999 -4190.14 79.5931 -33.6564 79.5931 -3729.8 GPRESSURE: 1970 -4210.2 -28.9317 -32.6349 -36.0272 -4173.87 78.9447 -34.7595 75.5168 -3715.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 3110.6833 4000.6905 5617.2317 11.6641 -108274.5594 4526.7961 0.0000 0.0000 0.0000 -91007.4937 0.0000 -91007.4937 -91007.4937 0.0000 -4048.7861 -4033.3462 373612.4489 -4048.7861 -4033.3462 LINE MINIMIZER BRACKET: DX 0.000551683 1.10337e-06 DU -1.87156 0.00276329 DUDX -6468.04 -112.084 -99.3665 PRESSURE: 1971 -4226.41 -32.0978 -33.6575 -32.0978 -4190.15 79.5981 -33.6575 79.5981 -3729.8 GPRESSURE: 1971 -4210.21 -28.9315 -32.6357 -36.026 -4173.89 78.9481 -34.7577 75.5233 -3715.98 ENERGY: 1971 3110.6745 4000.6908 5617.2316 11.6642 -108274.5523 4526.7948 0.0000 0.0000 0.0000 -91007.4964 0.0000 -91007.4964 -91007.4964 0.0000 -4048.7852 -4033.3587 373612.4489 -4048.7852 -4033.3587 LINE MINIMIZER REDUCING GRADIENT FROM 11741.9 TO 11.7419 PRESSURE: 1972 -4222.72 -34.1239 -34.9136 -34.1239 -4191.11 78.3879 -34.9136 78.3879 -3729.83 GPRESSURE: 1972 -4207.79 -29.9406 -33.7298 -36.4434 -4177.72 80.8858 -36.2637 77.3439 -3717.8 ENERGY: 1972 3109.9630 4001.0350 5617.0944 11.7644 -108279.8585 4527.3073 0.0000 0.0000 0.0000 -91012.6944 0.0000 -91012.6944 -91012.6944 0.0000 -4047.8864 -4034.4349 373612.4489 -4047.8864 -4034.4349 PRESSURE: 1973 -4221.3 -36.2134 -36.1411 -36.2134 -4194.56 77.2503 -36.1411 77.2503 -3732.15 GPRESSURE: 1973 -4205.35 -31.0118 -34.7724 -36.9331 -4181.76 82.8695 -37.7172 79.1882 -3719.74 ENERGY: 1973 3111.1741 4002.0348 5616.9901 11.8910 -108285.2558 4528.0929 0.0000 0.0000 0.0000 -91015.0727 0.0000 -91015.0727 -91015.0727 0.0000 -4049.3356 -4035.6190 373612.4489 -4049.3356 -4035.6190 PRESSURE: 1974 -4225.5 -40.3487 -38.6953 -40.3487 -4208.91 74.9901 -38.6953 74.9901 -3743.49 GPRESSURE: 1974 -4200.64 -33.143 -36.9074 -37.8753 -4190.43 86.7727 -40.6644 82.7713 -3723.91 ENERGY: 1974 3119.3793 4005.9956 5616.8796 12.2227 -108296.3681 4530.5120 0.0000 0.0000 0.0000 -91011.3789 0.0000 -91011.3789 -91011.3789 0.0000 -4059.3004 -4038.3299 373612.4489 -4059.3004 -4038.3299 LINE MINIMIZER BRACKET: DX 0.000570921 0.00114184 DU -2.37832 3.69381 DUDX -6758.24 -1764.47 8276.63 PRESSURE: 1975 -4221.39 -36.9569 -36.5846 -36.9569 -4196.49 76.8595 -36.5846 76.8595 -3733.54 GPRESSURE: 1975 -4204.54 -31.3962 -35.1512 -37.1133 -4183.35 83.5749 -38.2354 79.842 -3720.5 ENERGY: 1975 3112.0611 4002.5439 5616.9612 11.9420 -108287.2467 4528.4367 0.0000 0.0000 0.0000 -91015.3018 0.0000 -91015.3018 -91015.3018 0.0000 -4050.4730 -4036.1266 373612.4489 -4050.4730 -4036.1266 LINE MINIMIZER BRACKET: DX 0.000201498 0.000940344 DU -0.229052 3.92287 DUDX -1764.47 1.4843 8276.63 LINE MINIMIZER REDUCING GRADIENT FROM 14011.7 TO 14.0117 PRESSURE: 1976 -4216.79 -38.1982 -35.2938 -38.1982 -4189.45 78.5588 -35.2938 78.5588 -3727.65 GPRESSURE: 1976 -4204.56 -31.1698 -33.143 -34.8518 -4180.57 84.448 -37.6398 81.5766 -3719.83 ENERGY: 1976 3109.0636 4003.7209 5616.7924 12.0736 -108291.6955 4529.4074 0.0000 0.0000 0.0000 -91020.6376 0.0000 -91020.6376 -91020.6376 0.0000 -4044.6275 -4034.9849 373612.4489 -4044.6275 -4034.9849 PRESSURE: 1977 -4215.01 -39.4295 -34.0019 -39.4295 -4185.4 80.2271 -34.0019 80.2271 -3724.72 GPRESSURE: 1977 -4204.61 -30.9281 -31.1042 -32.5762 -4178.09 85.251 -36.9892 83.2437 -3719.56 ENERGY: 1977 3108.6708 4005.6777 5616.6673 12.2426 -108296.3091 4530.7114 0.0000 0.0000 0.0000 -91022.3393 0.0000 -91022.3393 -91022.3393 0.0000 -4041.7081 -4034.0890 373612.4489 -4041.7081 -4034.0890 PRESSURE: 1978 -4219.98 -41.5522 -31.6588 -41.5522 -4185.89 83.8598 -31.6588 83.8598 -3726.79 GPRESSURE: 1978 -4204.89 -30.109 -27.1254 -27.6862 -4173.71 87.08 -35.7768 86.704 -3719.24 ENERGY: 1978 3115.7143 4011.9262 5616.5477 12.6927 -108305.6441 4534.3554 0.0000 0.0000 0.0000 -91014.4077 0.0000 -91014.4077 -91014.4077 0.0000 -4044.2166 -4032.6141 373612.4489 -4044.2166 -4032.6141 LINE MINIMIZER BRACKET: DX 0.000515296 0.00103059 DU -1.70175 7.93157 DUDX -6783.23 460.038 15027.9 PRESSURE: 1979 -4215.05 -39.308 -34.137 -39.308 -4185.64 80.0373 -34.137 80.0373 -3724.86 GPRESSURE: 1979 -4204.59 -30.9529 -31.3141 -32.8056 -4178.3 85.15 -37.0612 83.0556 -3719.55 ENERGY: 1979 3108.5928 4005.4469 5616.6779 12.2240 -108295.8203 4530.5658 0.0000 0.0000 0.0000 -91022.3129 0.0000 -91022.3129 -91022.3129 0.0000 -4041.8479 -4034.1476 373612.4489 -4041.8479 -4034.1476 LINE MINIMIZER BRACKET: DX 5.15296e-05 0.00103059 DU -0.0264224 7.93157 DUDX -264.883 460.038 15027.9 PRESSURE: 1980 -4215 -39.4087 -34.0293 -39.4087 -4185.45 80.1806 -34.0293 80.1806 -3724.75 GPRESSURE: 1980 -4204.6 -30.9426 -31.1492 -32.6383 -4178.13 85.2249 -37.0016 83.1981 -3719.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 3108.6500 4005.6224 5616.6698 12.2382 -108296.1884 4530.6767 0.0000 0.0000 0.0000 -91022.3314 0.0000 -91022.3314 -91022.3314 0.0000 -4041.7333 -4034.0973 373612.4489 -4041.7333 -4034.0973 LINE MINIMIZER BRACKET: DX 1.21842e-05 0.00103059 DU -0.00790669 7.93157 DUDX 288.686 460.038 15027.9 PRESSURE: 1981 -4215.01 -39.4295 -34.0019 -39.4295 -4185.4 80.2271 -34.0019 80.2271 -3724.72 GPRESSURE: 1981 -4204.61 -30.9281 -31.1042 -32.5762 -4178.09 85.251 -36.9892 83.2437 -3719.56 ENERGY: 1981 3108.6708 4005.6777 5616.6673 12.2426 -108296.3091 4530.7114 0.0000 0.0000 0.0000 -91022.3393 0.0000 -91022.3393 -91022.3393 0.0000 -4041.7081 -4034.0890 373612.4489 -4041.7081 -4034.0890 LINE MINIMIZER REDUCING GRADIENT FROM 13344.4 TO 13.3444 PRESSURE: 1982 -4210.23 -38.0929 -31.9492 -38.0929 -4183.81 78.4052 -31.9492 78.4052 -3722 GPRESSURE: 1982 -4202.51 -31.1666 -29.4079 -31.3944 -4180.81 82.0874 -37.0081 80.7648 -3720.46 ENERGY: 1982 3106.0403 4007.0587 5616.5803 12.2718 -108301.3284 4531.8287 0.0000 0.0000 0.0000 -91027.5486 0.0000 -91027.5486 -91027.5486 0.0000 -4038.6794 -4034.5939 373612.4489 -4038.6794 -4034.5939 PRESSURE: 1983 -4208.29 -36.6501 -29.8989 -36.6501 -4184.94 76.6233 -29.8989 76.6233 -3721.93 GPRESSURE: 1983 -4200.51 -31.3373 -27.6752 -30.1397 -4183.57 78.9211 -36.9818 78.2599 -3721.4 ENERGY: 1983 3105.8343 4009.1836 5616.5329 12.3505 -108306.3541 4533.2686 0.0000 0.0000 0.0000 -91029.1842 0.0000 -91029.1842 -91029.1842 0.0000 -4038.3885 -4035.1622 373612.4489 -4038.3885 -4035.1622 PRESSURE: 1984 -4213.18 -33.6085 -25.9284 -33.6085 -4196.08 72.9483 -25.9284 72.9483 -3729.72 GPRESSURE: 1984 -4197 -31.6267 -24.1966 -27.5915 -4189.88 72.3584 -36.9169 72.9995 -3723.46 ENERGY: 1984 3112.7055 4015.6640 5616.5578 12.6583 -108316.7475 4537.1510 0.0000 0.0000 0.0000 -91022.0109 0.0000 -91022.0109 -91022.0109 0.0000 -4046.3258 -4036.7823 373612.4489 -4046.3258 -4036.7823 LINE MINIMIZER BRACKET: DX 0.000517102 0.0010342 DU -1.63566 7.17337 DUDX -6565.22 227.981 13895.8 PRESSURE: 1985 -4208.36 -36.7877 -30.105 -36.7877 -4184.7 76.7875 -30.105 76.7875 -3721.8 GPRESSURE: 1985 -4200.7 -31.3115 -27.8502 -30.2568 -4183.29 79.2267 -36.9883 78.4998 -3721.29 ENERGY: 1985 3105.7458 4008.9376 5616.5359 12.3404 -108305.8425 4533.1099 0.0000 0.0000 0.0000 -91029.1730 0.0000 -91029.1730 -91029.1730 0.0000 -4038.2856 -4035.0948 373612.4489 -4038.2856 -4035.0948 LINE MINIMIZER BRACKET: DX 5.17102e-05 0.0010342 DU -0.0112259 7.17337 DUDX -452.225 227.981 13895.8 PRESSURE: 1986 -4208.33 -36.6771 -29.9462 -36.6771 -4184.89 76.6695 -29.9462 76.6695 -3721.91 GPRESSURE: 1986 -4200.59 -31.3217 -27.7143 -30.1613 -4183.51 79.0037 -36.9781 78.3258 -3721.39 ENERGY: 1986 3105.8093 4009.1199 5616.5336 12.3478 -108306.2399 4533.2276 0.0000 0.0000 0.0000 -91029.2017 0.0000 -91029.2017 -91029.2017 0.0000 -4038.3771 -4035.1627 373612.4489 -4038.3771 -4035.1627 LINE MINIMIZER BRACKET: DX 3.84664e-05 1.32438e-05 DU -0.0286864 0.0174605 DUDX -452.225 53.7056 227.981 PRESSURE: 1987 -4208.34 -36.682 -29.954 -36.682 -4184.88 76.6822 -29.954 76.6822 -3721.9 GPRESSURE: 1987 -4200.61 -31.3145 -27.7203 -30.1648 -4183.49 79.0267 -36.9714 78.3441 -3721.39 ENERGY: 1987 3105.8023 4009.1015 5616.5338 12.3471 -108306.2074 4533.2158 0.0000 0.0000 0.0000 -91029.2069 0.0000 -91029.2069 -91029.2069 0.0000 -4038.3747 -4035.1634 373612.4489 -4038.3747 -4035.1634 LINE MINIMIZER BRACKET: DX 3.46197e-05 3.84664e-06 DU -0.0339023 0.00521586 DUDX -452.225 3.014 53.7056 LINE MINIMIZER REDUCING GRADIENT FROM 11333.3 TO 11.3333 PRESSURE: 1988 -4210.8 -35.9625 -32.1873 -35.9625 -4188.51 73.8951 -32.1873 73.8951 -3723.1 GPRESSURE: 1988 -4201.41 -32.53 -30.7408 -31.8089 -4187.9 78.31 -40.7575 78.2072 -3722.88 ENERGY: 1988 3104.9773 4011.0068 5616.4534 12.2582 -108313.3282 4534.5446 0.0000 0.0000 0.0000 -91034.0879 0.0000 -91034.0879 -91034.0879 0.0000 -4040.8026 -4037.3976 373612.4489 -4040.8026 -4037.3976 PRESSURE: 1989 -4215.91 -35.2087 -34.3944 -35.2087 -4194.59 71.2155 -34.3944 71.2155 -3726.6 GPRESSURE: 1989 -4202.57 -33.7594 -33.6917 -33.4666 -4192.49 77.6186 -44.4565 78.082 -3724.5 ENERGY: 1989 3106.3339 4013.4935 5616.4112 12.2099 -108320.6286 4536.1311 0.0000 0.0000 0.0000 -91036.0489 0.0000 -91036.0489 -91036.0489 0.0000 -4045.6985 -4039.8546 373612.4489 -4045.6985 -4039.8546 PRESSURE: 1990 -4232.96 -33.6275 -39.1124 -33.6275 -4213.42 66.2124 -39.1124 66.2124 -3740.17 GPRESSURE: 1990 -4204.89 -36.2798 -39.74 -36.8363 -4201.53 76.3394 -51.9787 77.9125 -3727.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 3115.6099 4020.2079 5616.4400 12.2352 -108335.1015 4540.1018 0.0000 0.0000 0.0000 -91030.5068 0.0000 -91030.5068 -91030.5068 0.0000 -4062.1833 -4044.7293 373612.4489 -4062.1833 -4044.7293 LINE MINIMIZER BRACKET: DX 0.000564907 0.00112981 DU -1.96102 5.54218 DUDX -5958.82 -570.799 10263.3 PRESSURE: 1991 -4217.19 -35.0599 -34.8834 -35.0599 -4196.09 70.701 -34.8834 70.701 -3727.6 GPRESSURE: 1991 -4202.8 -34.0111 -34.3236 -33.8045 -4193.42 77.4916 -45.2377 78.0666 -3724.87 ENERGY: 1991 3106.8674 4014.0606 5616.4074 12.2051 -108322.0973 4536.4798 0.0000 0.0000 0.0000 -91036.0770 0.0000 -91036.0770 -91036.0770 0.0000 -4046.9601 -4040.3605 373612.4489 -4046.9601 -4040.3605 LINE MINIMIZER BRACKET: DX 0.000112981 0.00101683 DU -0.0280991 5.57028 DUDX -570.799 508.667 10263.3 PRESSURE: 1992 -4216.73 -35.116 -34.7128 -35.116 -4195.58 70.8846 -34.7128 70.8846 -3727.25 GPRESSURE: 1992 -4202.7 -33.9326 -34.1054 -33.6952 -4193.11 77.545 -44.9681 78.0832 -3724.74 ENERGY: 1992 3106.6785 4013.8676 5616.4085 12.2066 -108321.5963 4536.3615 0.0000 0.0000 0.0000 -91036.0737 0.0000 -91036.0737 -91036.0737 0.0000 -4046.5182 -4040.1824 373612.4489 -4046.5182 -4040.1824 LINE MINIMIZER BRACKET: DX 3.79403e-05 0.00101683 DU -0.00330441 5.57028 DUDX 146.169 508.667 10263.3 PRESSURE: 1993 -4217.19 -35.0599 -34.8834 -35.0599 -4196.09 70.701 -34.8834 70.701 -3727.6 GPRESSURE: 1993 -4202.8 -34.0111 -34.3236 -33.8045 -4193.42 77.4916 -45.2377 78.0666 -3724.87 ENERGY: 1993 3106.8674 4014.0606 5616.4074 12.2051 -108322.0973 4536.4798 0.0000 0.0000 0.0000 -91036.0770 0.0000 -91036.0770 -91036.0770 0.0000 -4046.9601 -4040.3605 373612.4489 -4046.9601 -4040.3605 LINE MINIMIZER REDUCING GRADIENT FROM 13342 TO 13.342 PRESSURE: 1994 -4214.43 -33.4863 -34.4973 -33.4863 -4194.69 72.0193 -34.4973 72.0193 -3724.57 GPRESSURE: 1994 -4201.18 -33.1124 -32.5204 -32.8442 -4191.12 75.742 -44.0663 77.0838 -3720.03 ENERGY: 1994 3106.7343 4014.4358 5616.2552 12.0427 -108328.9578 4538.3184 0.0000 0.0000 0.0000 -91041.1715 0.0000 -91041.1715 -91041.1715 0.0000 -4044.5647 -4037.4446 373612.4489 -4044.5647 -4037.4446 PRESSURE: 1995 -4214.57 -31.8347 -34.119 -31.8347 -4196.06 73.3795 -34.119 73.3795 -3724.45 GPRESSURE: 1995 -4199.68 -32.1681 -30.6498 -31.8334 -4188.89 73.9949 -42.8241 76.0892 -3715.49 ENERGY: 1995 3108.7687 4015.4242 5616.1391 11.9075 -108335.9585 4540.4736 0.0000 0.0000 0.0000 -91043.2455 0.0000 -91043.2455 -91043.2455 0.0000 -4045.0284 -4034.6885 373612.4489 -4045.0284 -4034.6885 PRESSURE: 1996 -4223.59 -28.6326 -33.5799 -28.6326 -4207.21 76.3379 -33.5799 76.3379 -3732.11 GPRESSURE: 1996 -4197.07 -30.4851 -26.9113 -30.0188 -4184.78 70.6006 -40.322 74.1931 -3706.42 ENERGY: 1996 3119.3610 4019.2479 5616.0152 11.7185 -108350.1884 4545.7718 0.0000 0.0000 0.0000 -91038.0740 0.0000 -91038.0740 -91038.0740 0.0000 -4054.3035 -4029.4223 373612.4489 -4054.3035 -4029.4223 LINE MINIMIZER BRACKET: DX 0.000503748 0.0010075 DU -2.07402 5.1715 DUDX -7235.81 -1104.25 11265.9 PRESSURE: 1997 -4214.94 -31.5123 -34.0585 -31.5123 -4196.67 73.6801 -34.0585 73.6801 -3724.77 GPRESSURE: 1997 -4199.39 -31.9929 -30.2818 -31.6426 -4188.46 73.6669 -42.582 75.915 -3714.61 ENERGY: 1997 3109.4360 4015.6957 5616.1202 11.8837 -108337.3711 4540.9434 0.0000 0.0000 0.0000 -91043.2922 0.0000 -91043.2922 -91043.2922 0.0000 -4045.4590 -4034.1520 373612.4489 -4045.4590 -4034.1520 LINE MINIMIZER BRACKET: DX 0.00010075 0.000906746 DU -0.0467201 5.21823 DUDX -1104.25 125.54 11265.9 PRESSURE: 1998 -4214.88 -31.5422 -34.057 -31.5422 -4196.6 73.6459 -34.057 73.6459 -3724.73 GPRESSURE: 1998 -4199.41 -32.0078 -30.3121 -31.6586 -4188.51 73.6998 -42.6008 75.9318 -3714.71 ENERGY: 1998 3109.3608 4015.6656 5616.1221 11.8862 -108337.2185 4540.8927 0.0000 0.0000 0.0000 -91043.2911 0.0000 -91043.2911 -91043.2911 0.0000 -4045.4057 -4034.2072 373612.4489 -4045.4057 -4034.2072 LINE MINIMIZER BRACKET: DX 1.07321e-05 0.000906746 DU -0.00110749 5.21823 DUDX -5.52901 125.54 11265.9 LINE MINIMIZER REDUCING GRADIENT FROM 12945.3 TO 12.9453 PRESSURE: 1999 -4207.27 -31.0075 -36.9765 -31.0075 -4196.81 76.1619 -36.9765 76.1619 -3720.22 GPRESSURE: 1999 -4199.04 -30.8105 -31.3543 -29.8815 -4193.27 74.2525 -43.0792 76.453 -3712.41 ENERGY: 1999 3107.7152 4014.3263 5615.9919 11.8004 -108340.4827 4542.5681 0.0000 0.0000 0.0000 -91048.0808 0.0000 -91048.0808 -91048.0808 0.0000 -4041.4343 -4034.9042 373612.4489 -4041.4343 -4034.9042 PRESSURE: 2000 -4202.54 -30.5489 -39.8247 -30.5489 -4199.92 78.7263 -39.8247 78.7263 -3718.62 GPRESSURE: 2000 -4198.91 -29.6894 -32.2614 -28.1838 -4198.42 74.8069 -43.404 76.9706 -3710.58 TIMING: 2000 CPU: 328.609, 0.157713/step Wall: 328.609, 0.157713/step, 0.0876183 hours remaining, 2587.894531 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 3108.7553 4013.6781 5615.9067 11.7612 -108344.0076 4544.5459 0.0000 0.0000 0.0000 -91049.3604 0.0000 -91049.3604 -91049.3604 0.0000 -4040.3627 -4035.9708 373612.4489 -4040.3627 -4035.9708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.006 seconds, 2590.102 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2001 -4201.28 -29.4571 -45.6294 -29.4571 -4214.15 83.9273 -45.6294 83.9273 -3723 GPRESSURE: 2001 -4198.99 -27.2928 -33.9789 -24.6542 -4209.19 75.8497 -43.942 77.9136 -3707.14 ENERGY: 2001 3118.9060 4014.4559 5615.8675 11.8256 -108351.1211 4549.4437 0.0000 0.0000 0.0000 -91040.6225 0.0000 -91040.6225 -91040.6225 0.0000 -4046.1446 -4038.4388 373612.4489 -4046.1446 -4038.4388 LINE MINIMIZER BRACKET: DX 0.000520887 0.00104177 DU -1.27954 8.7379 DUDX -5856.17 1249.9 15541.2 PRESSURE: 2002 -4203.15 -30.6209 -39.3365 -30.6209 -4199.18 78.2778 -39.3365 78.2778 -3718.73 GPRESSURE: 2002 -4198.93 -29.8702 -32.1052 -28.4662 -4197.51 74.701 -43.3471 76.8701 -3710.89 ENERGY: 2002 3108.3916 4013.7389 5615.9179 11.7645 -108343.4073 4544.1909 0.0000 0.0000 0.0000 -91049.4034 0.0000 -91049.4034 -91049.4034 0.0000 -4040.3533 -4035.7778 373612.4489 -4040.3533 -4035.7778 LINE MINIMIZER BRACKET: DX 0.000433058 8.78292e-05 DU -1.32262 0.0430754 DUDX -5856.17 50.6555 1249.9 PRESSURE: 2003 -4203.47 -30.634 -39.0987 -30.634 -4198.8 78.0759 -39.0987 78.0759 -3718.8 GPRESSURE: 2003 -4198.92 -29.9385 -32.0291 -28.5822 -4197.02 74.6671 -43.3199 76.841 -3711.05 ENERGY: 2003 3108.2404 4013.7762 5615.9239 11.7666 -108343.0921 4544.0191 0.0000 0.0000 0.0000 -91049.3659 0.0000 -91049.3659 -91049.3659 0.0000 -4040.3561 -4035.6630 373612.4489 -4040.3561 -4035.6630 LINE MINIMIZER BRACKET: DX 4.33058e-05 8.78292e-05 DU -0.0375824 0.0430754 DUDX -540.526 50.6555 1249.9 PRESSURE: 2004 -4203.19 -30.6218 -39.3101 -30.6218 -4199.14 78.2606 -39.3101 78.2606 -3718.74 GPRESSURE: 2004 -4198.93 -29.8766 -32.0954 -28.4769 -4197.46 74.7003 -43.3419 76.8707 -3710.91 ENERGY: 2004 3108.3757 4013.7424 5615.9185 11.7647 -108343.3793 4544.1736 0.0000 0.0000 0.0000 -91049.4044 0.0000 -91049.4044 -91049.4044 0.0000 -4040.3564 -4035.7697 373612.4489 -4040.3564 -4035.7697 LINE MINIMIZER BRACKET: DX 3.89752e-05 4.33058e-06 DU -0.0385201 0.000937671 DUDX -540.526 -8.48611 50.6555 LINE MINIMIZER REDUCING GRADIENT FROM 12333.3 TO 12.3333 PRESSURE: 2005 -4191.67 -32.2036 -39.3558 -32.2036 -4185.26 76.9146 -39.3558 76.9146 -3709.88 GPRESSURE: 2005 -4193.23 -31.2027 -32.4866 -29.5425 -4190.12 75.8233 -42.204 78.1671 -3706.38 ENERGY: 2005 3106.1220 4011.3975 5615.8890 11.7988 -108344.7818 4545.3989 0.0000 0.0000 0.0000 -91054.1756 0.0000 -91054.1756 -91054.1756 0.0000 -4028.9380 -4029.9104 373612.4489 -4028.9380 -4029.9104 PRESSURE: 2006 -4182.82 -33.7354 -39.4538 -33.7354 -4174.21 75.5903 -39.4538 75.5903 -3703.56 GPRESSURE: 2006 -4187.71 -32.5252 -32.8536 -30.6136 -4183.12 76.9012 -41.0343 79.4052 -3702.02 ENERGY: 2006 3106.1610 4009.8019 5615.8945 11.8769 -108346.3855 4546.9262 0.0000 0.0000 0.0000 -91055.7251 0.0000 -91055.7251 -91055.7251 0.0000 -4020.1970 -4024.2857 373612.4489 -4020.1970 -4024.2857 PRESSURE: 2007 -4172.9 -36.6384 -39.7649 -36.6384 -4159.59 73.2889 -39.7649 73.2889 -3698.53 GPRESSURE: 2007 -4176.97 -35.1313 -33.4792 -32.7464 -4169.19 79.1791 -38.5572 82.0052 -3693.82 ENERGY: 2007 3113.1347 4008.8500 5616.0097 12.1653 -108349.8283 4550.9173 0.0000 0.0000 0.0000 -91048.7512 0.0000 -91048.7512 -91048.7512 0.0000 -4010.3406 -4013.3259 373612.4489 -4010.3406 -4013.3259 LINE MINIMIZER BRACKET: DX 0.000528624 0.00105725 DU -1.54941 6.97382 DUDX -6013.37 319.53 13051.3 PRESSURE: 2008 -4183.61 -33.6021 -39.4284 -33.6021 -4175.2 75.7325 -39.4284 75.7325 -3704.08 GPRESSURE: 2008 -4188.27 -32.411 -32.8049 -30.5234 -4183.82 76.8044 -41.1402 79.2952 -3702.46 ENERGY: 2008 3106.0538 4009.9278 5615.8924 11.8671 -108346.2272 4546.7597 0.0000 0.0000 0.0000 -91055.7264 0.0000 -91055.7264 -91055.7264 0.0000 -4020.9623 -4024.8492 373612.4489 -4020.9623 -4024.8492 LINE MINIMIZER BRACKET: DX 0.000475761 5.28624e-05 DU -1.55078 0.00136743 DUDX -6013.37 -314.43 319.53 PRESSURE: 2009 -4183.22 -33.6775 -39.4503 -33.6775 -4174.71 75.6747 -39.4503 75.6747 -3703.82 GPRESSURE: 2009 -4188 -32.4774 -32.8387 -30.5792 -4183.47 76.8563 -41.1026 79.3545 -3702.24 ENERGY: 2009 3106.1005 4009.8687 5615.8933 11.8716 -108346.2795 4546.8362 0.0000 0.0000 0.0000 -91055.7092 0.0000 -91055.7092 -91055.7092 0.0000 -4020.5841 -4024.5672 373612.4489 -4020.5841 -4024.5672 LINE MINIMIZER BRACKET: DX 0.000475761 2.4422e-05 DU -1.55078 0.0171957 DUDX -6013.37 -314.43 -21.5652 PRESSURE: 2010 -4183.61 -33.6021 -39.4284 -33.6021 -4175.2 75.7325 -39.4284 75.7325 -3704.08 GPRESSURE: 2010 -4188.27 -32.411 -32.8048 -30.5234 -4183.82 76.8044 -41.1402 79.2952 -3702.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2010 3106.0538 4009.9278 5615.8924 11.8671 -108346.2272 4546.7597 0.0000 0.0000 0.0000 -91055.7264 0.0000 -91055.7264 -91055.7264 0.0000 -4020.9623 -4024.8492 373612.4489 -4020.9623 -4024.8492 LINE MINIMIZER REDUCING GRADIENT FROM 10797.5 TO 10.7975 PRESSURE: 2011 -4179.13 -31.589 -41.154 -31.589 -4176.94 72.6585 -41.154 72.6585 -3701.19 GPRESSURE: 2011 -4181.87 -31.8028 -35.5952 -28.9502 -4183.71 73.1796 -43.9923 77.1923 -3696.56 ENERGY: 2011 3106.6109 4007.6142 5615.8512 11.9571 -108350.6451 4547.8342 0.0000 0.0000 0.0000 -91060.7775 0.0000 -91060.7775 -91060.7775 0.0000 -4019.0885 -4020.7139 373612.4489 -4019.0885 -4020.7139 PRESSURE: 2012 -4176.66 -29.6053 -42.8992 -29.6053 -4180.47 69.6116 -42.8992 69.6116 -3700.16 GPRESSURE: 2012 -4175.32 -31.211 -38.3373 -27.4057 -4183.32 69.5605 -46.7892 75.0819 -3690.49 ENERGY: 2012 3108.7817 4005.8248 5615.8439 12.0721 -108354.9154 4549.1737 0.0000 0.0000 0.0000 -91063.2192 0.0000 -91063.2192 -91063.2192 0.0000 -4019.0968 -4016.3771 373612.4489 -4019.0968 -4016.3771 PRESSURE: 2013 -4178.34 -25.7566 -46.6445 -25.7566 -4194.25 63.431 -46.6445 63.431 -3704.51 GPRESSURE: 2013 -4162.47 -30.1494 -43.8629 -24.4322 -4182.94 62.2096 -52.4207 70.6976 -3678.67 ENERGY: 2013 3117.9749 4003.8193 5615.9314 12.3760 -108363.9447 4552.6753 0.0000 0.0000 0.0000 -91061.1678 0.0000 -91061.1678 -91061.1678 0.0000 -4025.7014 -4008.0298 373612.4489 -4025.7014 -4008.0298 LINE MINIMIZER BRACKET: DX 0.000565773 0.00113155 DU -2.44164 2.05139 DUDX -6580.34 -2350.74 6163.38 PRESSURE: 2014 -4176.22 -28.5125 -43.9677 -28.5125 -4183.47 67.8345 -43.9677 67.8345 -3700.58 GPRESSURE: 2014 -4171.65 -30.9085 -39.9379 -26.5636 -4183.17 67.4592 -48.4203 73.8226 -3687.16 ENERGY: 2014 3110.7207 4005.0462 5615.8548 12.1479 -108357.4151 4550.0496 0.0000 0.0000 0.0000 -91063.5960 0.0000 -91063.5960 -91063.5960 0.0000 -4020.0902 -4013.9941 373612.4489 -4020.0902 -4013.9941 LINE MINIMIZER BRACKET: DX 0.000319428 0.000812118 DU -0.376791 2.42818 DUDX -2350.74 44.4923 6163.38 PRESSURE: 2015 -4176.24 -28.6174 -43.8658 -28.6174 -4183.13 68.0102 -43.8658 68.0102 -3700.51 GPRESSURE: 2015 -4172.02 -30.9354 -39.7832 -26.6429 -4183.18 67.6669 -48.2616 73.946 -3687.5 ENERGY: 2015 3110.5036 4005.1165 5615.8532 12.1400 -108357.1662 4549.9581 0.0000 0.0000 0.0000 -91063.5949 0.0000 -91063.5949 -91063.5949 0.0000 -4019.9629 -4014.2341 373612.4489 -4019.9629 -4014.2341 LINE MINIMIZER BRACKET: DX 3.19428e-05 0.000812118 DU -0.00111208 2.42818 DUDX -195.346 44.4923 6163.38 PRESSURE: 2016 -4176.24 -28.5482 -43.9375 -28.5482 -4183.37 67.8801 -43.9375 67.8801 -3700.56 GPRESSURE: 2016 -4171.76 -30.9221 -39.893 -26.5921 -4183.17 67.514 -48.3742 73.8534 -3687.26 ENERGY: 2016 3110.6593 4005.0657 5615.8543 12.1457 -108357.3467 4550.0238 0.0000 0.0000 0.0000 -91063.5978 0.0000 -91063.5978 -91063.5978 0.0000 -4020.0552 -4014.0627 373612.4489 -4020.0552 -4014.0627 LINE MINIMIZER BRACKET: DX 2.29826e-05 8.96016e-06 DU -0.00296441 0.00185233 DUDX -195.346 -22.7526 44.4923 PRESSURE: 2017 -4176.24 -28.544 -43.9407 -28.544 -4183.39 67.8758 -43.9407 67.8758 -3700.56 GPRESSURE: 2017 -4171.75 -30.9201 -39.8977 -26.5888 -4183.18 67.5089 -48.3792 73.8509 -3687.25 ENERGY: 2017 3110.6654 4005.0638 5615.8544 12.1459 -108357.3559 4550.0264 0.0000 0.0000 0.0000 -91063.6000 0.0000 -91063.6000 -91063.6000 0.0000 -4020.0611 -4014.0583 373612.4489 -4020.0611 -4014.0583 LINE MINIMIZER BRACKET: DX 8.96016e-07 8.06414e-06 DU -0.00221473 0.00406706 DUDX -22.7526 -16.0109 44.4923 PRESSURE: 2018 -4176.23 -28.5413 -43.9433 -28.5413 -4183.4 67.8714 -43.9433 67.8714 -3700.56 GPRESSURE: 2018 -4171.74 -30.9194 -39.9016 -26.5866 -4183.18 67.5036 -48.3832 73.8477 -3687.24 ENERGY: 2018 3110.6709 4005.0620 5615.8544 12.1461 -108357.3620 4550.0287 0.0000 0.0000 0.0000 -91063.5999 0.0000 -91063.5999 -91063.5999 0.0000 -4020.0644 -4014.0522 373612.4489 -4020.0644 -4014.0522 LINE MINIMIZER BRACKET: DX 8.96016e-07 8.06414e-07 DU -0.00221473 0.000162248 DUDX -22.7526 -16.0109 -9.95767 PRESSURE: 2019 -4176.24 -28.544 -43.9407 -28.544 -4183.39 67.8758 -43.9407 67.8758 -3700.56 GPRESSURE: 2019 -4171.75 -30.9201 -39.8977 -26.5888 -4183.18 67.5089 -48.3792 73.8509 -3687.25 ENERGY: 2019 3110.6654 4005.0638 5615.8544 12.1459 -108357.3559 4550.0264 0.0000 0.0000 0.0000 -91063.6000 0.0000 -91063.6000 -91063.6000 0.0000 -4020.0611 -4014.0583 373612.4489 -4020.0611 -4014.0583 LINE MINIMIZER REDUCING GRADIENT FROM 12980.4 TO 12.9804 PRESSURE: 2020 -4182.83 -30.9514 -46.143 -30.9514 -4186.93 69.9924 -46.143 69.9924 -3709.58 GPRESSURE: 2020 -4175.72 -33.992 -41.7144 -28.8479 -4180.75 68.5632 -50.4944 74.9487 -3690.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020 3112.1359 4003.5118 5615.7420 12.2177 -108363.7416 4551.5514 0.0000 0.0000 0.0000 -91068.5828 0.0000 -91068.5828 -91068.5828 0.0000 -4026.4497 -4015.7272 373612.4489 -4026.4497 -4015.7272 PRESSURE: 2021 -4192.21 -33.402 -48.4924 -33.402 -4193.18 72.1817 -48.4924 72.1817 -3721.19 GPRESSURE: 2021 -4179.88 -37.1074 -43.5764 -31.1594 -4178.51 69.6597 -52.6597 76.0863 -3694.32 ENERGY: 2021 3115.8604 4002.5988 5615.6628 12.3158 -108370.3032 4553.4115 0.0000 0.0000 0.0000 -91070.4539 0.0000 -91070.4539 -91070.4539 0.0000 -4035.5291 -4017.5702 373612.4489 -4035.5291 -4017.5702 PRESSURE: 2022 -4219.12 -38.1369 -53.2921 -38.1369 -4212.92 76.5706 -53.2921 76.5706 -3751.88 GPRESSURE: 2022 -4188.55 -43.1626 -47.1139 -35.6172 -4173.67 71.8018 -56.7768 78.2738 -3701.72 ENERGY: 2022 3130.1043 4002.6936 5615.6045 12.5916 -108383.5503 4558.1810 0.0000 0.0000 0.0000 -91064.3753 0.0000 -91064.3753 -91064.3753 0.0000 -4061.3069 -4021.3127 373612.4489 -4061.3069 -4021.3127 LINE MINIMIZER BRACKET: DX 0.000504605 0.00100921 DU -1.87106 6.07862 DUDX -6664.65 -317.284 12509.8 PRESSURE: 2023 -4194.4 -33.8968 -48.9609 -33.8968 -4194.74 72.627 -48.9609 72.627 -3723.83 GPRESSURE: 2023 -4180.71 -37.7386 -43.9368 -31.624 -4178.07 69.8849 -53.0793 76.3156 -3695.07 ENERGY: 2023 3116.8763 4002.4930 5615.6509 12.3386 -108371.6272 4553.8247 0.0000 0.0000 0.0000 -91070.4437 0.0000 -91070.4437 -91070.4437 0.0000 -4037.6575 -4017.9486 373612.4489 -4037.6575 -4017.9486 LINE MINIMIZER BRACKET: DX 0.000504605 0.000100921 DU -1.87106 0.0102285 DUDX -6664.65 -317.284 956.792 PRESSURE: 2024 -4193.02 -33.5967 -48.6697 -33.5967 -4193.78 72.349 -48.6697 72.349 -3722.19 GPRESSURE: 2024 -4180.19 -37.3561 -43.7126 -31.3434 -4178.36 69.7433 -52.8178 76.1709 -3694.62 ENERGY: 2024 3116.2347 4002.5557 5615.6581 12.3243 -108370.8111 4553.5665 0.0000 0.0000 0.0000 -91070.4718 0.0000 -91070.4718 -91070.4718 0.0000 -4036.3303 -4017.7203 373612.4489 -4036.3303 -4017.7203 LINE MINIMIZER BRACKET: DX 3.8244e-05 6.2677e-05 DU -0.0179024 0.028131 DUDX -317.284 165.289 956.792 PRESSURE: 2025 -4192.91 -33.5755 -48.6475 -33.5755 -4193.69 72.3277 -48.6475 72.3277 -3722.06 GPRESSURE: 2025 -4180.14 -37.3283 -43.696 -31.324 -4178.37 69.7331 -52.7979 76.161 -3694.58 ENERGY: 2025 3116.1851 4002.5611 5615.6587 12.3232 -108370.7405 4553.5461 0.0000 0.0000 0.0000 -91070.4662 0.0000 -91070.4662 -91070.4662 0.0000 -4036.2205 -4017.6963 373612.4489 -4036.2205 -4017.6963 LINE MINIMIZER BRACKET: DX 4.98997e-06 6.2677e-05 DU -0.00559746 0.028131 DUDX 102.285 165.289 956.792 PRESSURE: 2026 -4193.02 -33.5967 -48.6697 -33.5967 -4193.78 72.349 -48.6697 72.349 -3722.19 GPRESSURE: 2026 -4180.19 -37.3561 -43.7126 -31.3434 -4178.36 69.7433 -52.8178 76.1709 -3694.62 ENERGY: 2026 3116.2347 4002.5557 5615.6581 12.3243 -108370.8111 4553.5665 0.0000 0.0000 0.0000 -91070.4718 0.0000 -91070.4718 -91070.4718 0.0000 -4036.3303 -4017.7203 373612.4489 -4036.3303 -4017.7203 LINE MINIMIZER REDUCING GRADIENT FROM 12475.2 TO 12.4752 PRESSURE: 2027 -4191.51 -31.5255 -46.9005 -31.5255 -4188.7 71.1263 -46.9005 71.1263 -3717.37 GPRESSURE: 2027 -4183.43 -35.7795 -41.7957 -30.4533 -4174.65 68.1415 -50.0085 74.0278 -3693.3 ENERGY: 2027 3115.0662 4001.1922 5615.5481 12.1857 -108374.0646 4554.9691 0.0000 0.0000 0.0000 -91075.1033 0.0000 -91075.1033 -91075.1033 0.0000 -4032.5274 -4017.1284 373612.4489 -4032.5274 -4017.1284 PRESSURE: 2028 -4192.74 -29.3907 -45.1811 -29.3907 -4186.28 69.7695 -45.1811 69.7695 -3715.04 GPRESSURE: 2028 -4186.88 -34.1411 -39.8625 -29.5003 -4171.12 66.3953 -47.1829 71.7403 -3692.1 ENERGY: 2028 3116.3716 4000.4601 5615.4778 12.0927 -108377.4744 4556.7206 0.0000 0.0000 0.0000 -91076.3517 0.0000 -91076.3517 -91076.3517 0.0000 -4031.3533 -4016.6965 373612.4489 -4031.3533 -4016.6965 PRESSURE: 2029 -4202.94 -25.5082 -41.7072 -25.5082 -4188.89 67.118 -41.7072 67.118 -3717.38 GPRESSURE: 2029 -4193.78 -31.2303 -35.7682 -27.9676 -4164.01 62.9652 -41.2885 67.2103 -3689.59 ENERGY: 2029 3126.4169 4000.8897 5615.4588 12.0397 -108384.3393 4561.3263 0.0000 0.0000 0.0000 -91068.2080 0.0000 -91068.2080 -91068.2080 0.0000 -4036.4043 -4015.7931 373612.4489 -4036.4043 -4015.7931 LINE MINIMIZER BRACKET: DX 0.000508966 0.00101793 DU -1.24835 8.14364 DUDX -5731.09 1036.2 14679 PRESSURE: 2030 -4192.44 -29.723 -45.4292 -29.723 -4186.49 69.941 -45.4292 69.941 -3715.24 GPRESSURE: 2030 -4186.41 -34.3976 -40.1445 -29.6588 -4171.65 66.6246 -47.6015 72.0502 -3692.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2030 3116.0213 4000.5289 5615.4857 12.1037 -108376.9870 4556.4379 0.0000 0.0000 0.0000 -91076.4096 0.0000 -91076.4096 -91076.4096 0.0000 -4031.3917 -4016.7811 373612.4489 -4031.3917 -4016.7811 LINE MINIMIZER BRACKET: DX 0.000433385 7.55811e-05 DU -1.30625 0.0579009 DUDX -5731.09 29.3061 1036.2 PRESSURE: 2031 -4192.3 -29.8829 -45.5759 -29.8829 -4186.61 70.0319 -45.5759 70.0319 -3715.38 GPRESSURE: 2031 -4186.15 -34.5159 -40.3114 -29.7154 -4171.93 66.7469 -47.8437 72.2214 -3692.38 ENERGY: 2031 3115.8450 4000.5746 5615.4906 12.1104 -108376.7006 4556.2794 0.0000 0.0000 0.0000 -91076.4005 0.0000 -91076.4005 -91076.4005 0.0000 -4031.4310 -4016.8222 373612.4489 -4031.4310 -4016.8222 LINE MINIMIZER BRACKET: DX 4.33385e-05 7.55811e-05 DU -0.00902881 0.0579009 DUDX -547.955 29.3061 1036.2 PRESSURE: 2032 -4192.44 -29.7355 -45.448 -29.7355 -4186.52 69.9467 -45.448 69.9467 -3715.26 GPRESSURE: 2032 -4186.4 -34.4056 -40.1656 -29.6605 -4171.7 66.6336 -47.63 72.0631 -3692.3 ENERGY: 2032 3116.0028 4000.5332 5615.4861 12.1044 -108376.9720 4556.4220 0.0000 0.0000 0.0000 -91076.4234 0.0000 -91076.4234 -91076.4234 0.0000 -4031.4090 -4016.7995 373612.4489 -4031.4090 -4016.7995 LINE MINIMIZER BRACKET: DX 3.90047e-05 4.33385e-06 DU -0.0229017 0.0138729 DUDX -547.955 -28.4618 29.3061 PRESSURE: 2033 -4192.44 -29.7333 -45.4456 -29.7333 -4186.52 69.9448 -45.4456 69.9448 -3715.26 GPRESSURE: 2033 -4186.4 -34.404 -40.163 -29.6593 -4171.7 66.6315 -47.6267 72.0604 -3692.3 ENERGY: 2033 3116.0047 4000.5328 5615.4861 12.1043 -108376.9752 4556.4236 0.0000 0.0000 0.0000 -91076.4238 0.0000 -91076.4238 -91076.4238 0.0000 -4031.4090 -4016.7994 373612.4489 -4031.4090 -4016.7994 LINE MINIMIZER BRACKET: DX 4.33385e-07 3.90047e-06 DU -0.000383465 0.0142564 DUDX -28.4618 -22.6846 29.3061 PRESSURE: 2034 -4192.44 -29.7335 -45.4406 -29.7335 -4186.52 69.9405 -45.4406 69.9405 -3715.26 GPRESSURE: 2034 -4186.4 -34.4047 -40.1578 -29.6607 -4171.7 66.6268 -47.6208 72.0558 -3692.29 ENERGY: 2034 3116.0063 4000.5324 5615.4860 12.1042 -108376.9757 4556.4250 0.0000 0.0000 0.0000 -91076.4217 0.0000 -91076.4217 -91076.4217 0.0000 -4031.4065 -4016.7969 373612.4489 -4031.4065 -4016.7969 LINE MINIMIZER BRACKET: DX 4.33385e-07 3.90047e-07 DU -0.000383465 0.00213367 DUDX -28.4618 -22.6846 -17.5417 PRESSURE: 2035 -4192.44 -29.7333 -45.4456 -29.7333 -4186.52 69.9448 -45.4456 69.9448 -3715.26 GPRESSURE: 2035 -4186.4 -34.404 -40.163 -29.6593 -4171.7 66.6315 -47.6267 72.0604 -3692.3 ENERGY: 2035 3116.0047 4000.5328 5615.4861 12.1043 -108376.9752 4556.4236 0.0000 0.0000 0.0000 -91076.4238 0.0000 -91076.4238 -91076.4238 0.0000 -4031.4090 -4016.7994 373612.4489 -4031.4090 -4016.7994 LINE MINIMIZER REDUCING GRADIENT FROM 12313.4 TO 12.3134 PRESSURE: 2036 -4190.6 -29.6427 -46.3224 -29.6427 -4184.91 67.2879 -46.3224 67.2879 -3706.9 GPRESSURE: 2036 -4188.89 -32.8869 -41.9092 -29.0687 -4174.7 65.3162 -47.5522 70.442 -3690.86 ENERGY: 2036 3112.8225 4000.2809 5615.4488 11.9574 -108379.4765 4557.7166 0.0000 0.0000 0.0000 -91081.2501 0.0000 -91081.2501 -91081.2501 0.0000 -4027.4697 -4018.1484 373612.4489 -4027.4697 -4018.1484 PRESSURE: 2037 -4191.23 -29.4522 -47.234 -29.4522 -4185.67 64.6126 -47.234 64.6126 -3700.91 GPRESSURE: 2037 -4191.37 -31.2643 -43.6083 -28.3885 -4177.65 63.9739 -47.4374 68.7908 -3689.48 ENERGY: 2037 3111.5607 4000.6013 5615.4484 11.8478 -108382.0551 4559.3664 0.0000 0.0000 0.0000 -91083.2305 0.0000 -91083.2305 -91083.2305 0.0000 -4025.9352 -4019.5016 373612.4489 -4025.9352 -4019.5016 PRESSURE: 2038 -4200.36 -29.1522 -48.9738 -29.1522 -4194.67 59.241 -48.9738 59.241 -3695.9 GPRESSURE: 2038 -4196.77 -28.1068 -46.6837 -27.0946 -4183.75 61.2463 -46.8763 65.4428 -3686.79 ENERGY: 2038 3114.7971 4002.9608 5615.5574 11.7404 -108387.7179 4563.7973 0.0000 0.0000 0.0000 -91078.8649 0.0000 -91078.8649 -91078.8649 0.0000 -4030.3114 -4022.4374 373612.4489 -4030.3114 -4022.4374 LINE MINIMIZER BRACKET: DX 0.000511808 0.00102362 DU -1.9804 4.36561 DUDX -6812.09 -1291.09 9852.63 PRESSURE: 2039 -4191.76 -29.39 -47.4082 -29.39 -4186.16 63.9919 -47.4082 63.9919 -3699.84 GPRESSURE: 2039 -4191.98 -30.8693 -43.9549 -28.2114 -4178.3 63.662 -47.3638 68.4105 -3689.15 ENERGY: 2039 3111.5423 4000.7577 5615.4535 11.8276 -108382.6608 4559.8024 0.0000 0.0000 0.0000 -91083.2772 0.0000 -91083.2772 -91083.2772 0.0000 -4025.9168 -4019.8095 373612.4489 -4025.9168 -4019.8095 LINE MINIMIZER BRACKET: DX 0.000118933 0.000904682 DU -0.0466781 4.41229 DUDX -1291.09 -4.18312 9852.63 LINE MINIMIZER REDUCING GRADIENT FROM 11634.7 TO 11.6347 PRESSURE: 2040 -4194.81 -32.7338 -44.9101 -32.7338 -4179.87 63.9858 -44.9101 63.9858 -3701.97 GPRESSURE: 2040 -4192.69 -33.7413 -43.4233 -31.3453 -4170.45 65.8009 -45.5319 69.0982 -3690.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2040 3110.4775 4002.3168 5615.3494 11.8255 -108388.9827 4561.0597 0.0000 0.0000 0.0000 -91087.9538 0.0000 -91087.9538 -91087.9538 0.0000 -4025.5486 -4017.9866 373612.4489 -4025.5486 -4017.9866 PRESSURE: 2041 -4200.15 -36.0367 -42.4958 -36.0367 -4175.9 63.9827 -42.4958 63.9827 -3706.3 GPRESSURE: 2041 -4193.33 -36.5863 -42.8969 -34.4498 -4162.58 67.9529 -43.7077 69.8042 -3692.52 ENERGY: 2041 3111.4177 4004.4478 5615.2739 11.8486 -108395.3500 4562.6475 0.0000 0.0000 0.0000 -91089.7145 0.0000 -91089.7145 -91089.7145 0.0000 -4027.4517 -4016.1457 373612.4489 -4027.4517 -4016.1457 PRESSURE: 2042 -4218.04 -42.6224 -37.7641 -42.6224 -4174.82 63.9815 -37.7641 63.9815 -3721.64 GPRESSURE: 2042 -4194.73 -42.2723 -41.7279 -40.6802 -4146.68 72.3261 -39.944 71.2579 -3696.09 ENERGY: 2042 3119.3356 4010.4256 5615.2078 11.9725 -108408.3483 4566.8615 0.0000 0.0000 0.0000 -91084.5453 0.0000 -91084.5453 -91084.5453 0.0000 -4038.1669 -4012.5030 373612.4489 -4038.1669 -4012.5030 LINE MINIMIZER BRACKET: DX 0.000521631 0.00104326 DU -1.76068 5.16917 DUDX -6146.65 -631.65 10511.3 PRESSURE: 2043 -4201.44 -36.6852 -41.9918 -36.6852 -4175.36 63.9458 -41.9918 63.9458 -3707.46 GPRESSURE: 2043 -4193.4 -37.142 -42.7616 -35.0597 -4160.98 68.3498 -43.3129 69.9113 -3692.9 ENERGY: 2043 3111.8467 4004.9427 5615.2622 11.8563 -108396.6122 4563.0057 0.0000 0.0000 0.0000 -91089.6987 0.0000 -91089.6987 -91089.6987 0.0000 -4028.0868 -4015.7578 373612.4489 -4028.0868 -4015.7578 LINE MINIMIZER BRACKET: DX 0.000521631 0.000104326 DU -1.76068 0.0158087 DUDX -6146.65 -631.65 475.274 PRESSURE: 2044 -4200.64 -36.2974 -42.2972 -36.2974 -4175.65 63.9764 -42.2972 63.9764 -3706.75 GPRESSURE: 2044 -4193.34 -36.8097 -42.8467 -34.6937 -4161.92 68.122 -43.5532 69.8548 -3692.67 ENERGY: 2044 3111.5810 4004.6446 5615.2690 11.8516 -108395.8432 4562.7903 0.0000 0.0000 0.0000 -91089.7066 0.0000 -91089.7066 -91089.7066 0.0000 -4027.6808 -4015.9739 373612.4489 -4027.6808 -4015.9739 LINE MINIMIZER BRACKET: DX 0.000521631 4.20705e-05 DU -1.76068 0.00784625 DUDX -6146.65 -631.65 -185.364 PRESSURE: 2045 -4200.15 -36.0367 -42.4958 -36.0367 -4175.9 63.9827 -42.4958 63.9827 -3706.3 GPRESSURE: 2045 -4193.33 -36.5863 -42.8969 -34.4498 -4162.58 67.9529 -43.7077 69.8042 -3692.52 ENERGY: 2045 3111.4177 4004.4478 5615.2739 11.8486 -108395.3500 4562.6475 0.0000 0.0000 0.0000 -91089.7145 0.0000 -91089.7145 -91089.7145 0.0000 -4027.4517 -4016.1457 373612.4489 -4027.4517 -4016.1457 LINE MINIMIZER REDUCING GRADIENT FROM 11701.5 TO 11.7015 PRESSURE: 2046 -4198.99 -33.5763 -41.1215 -33.5763 -4179.3 62.6646 -41.1215 62.6646 -3701.44 GPRESSURE: 2046 -4190.59 -35.6002 -43.1736 -34.1773 -4165.69 65.5102 -43.699 66.401 -3687.17 ENERGY: 2046 3111.6452 4006.4027 5615.0746 11.9451 -108403.4280 4564.0120 0.0000 0.0000 0.0000 -91094.3484 0.0000 -91094.3484 -91094.3484 0.0000 -4026.5766 -4014.4812 373612.4489 -4026.5766 -4014.4812 PRESSURE: 2047 -4200.25 -31.1054 -39.774 -31.1054 -4185.05 61.4338 -39.774 61.4338 -3698.65 GPRESSURE: 2047 -4187.99 -34.5967 -43.4057 -33.8903 -4168.92 63.1985 -43.6332 63.1328 -3681.77 ENERGY: 2047 3113.9728 4008.9986 5614.9175 12.0943 -108411.6116 4565.7044 0.0000 0.0000 0.0000 -91095.9240 0.0000 -91095.9240 -91095.9240 0.0000 -4027.9808 -4012.8931 373612.4489 -4027.9808 -4012.8931 PRESSURE: 2048 -4209.63 -26.0478 -37.1706 -26.0478 -4203.1 58.6938 -37.1706 58.6938 -3699.62 GPRESSURE: 2048 -4182.79 -32.437 -43.7004 -33.1928 -4175.24 58.4345 -43.3238 56.4551 -3671.24 ENERGY: 2048 3124.9424 4016.1106 5614.7286 12.5510 -108428.1575 4570.1171 0.0000 0.0000 0.0000 -91089.7078 0.0000 -91089.7078 -91089.7078 0.0000 -4037.4482 -4009.7553 373612.4489 -4037.4482 -4009.7553 LINE MINIMIZER BRACKET: DX 0.000528595 0.00105719 DU -1.57563 6.21619 DUDX -5889.85 -57.2245 11695.6 PRESSURE: 2049 -4200.71 -30.6271 -39.4973 -30.6271 -4186.38 61.1684 -39.4973 61.1684 -3698.33 GPRESSURE: 2049 -4187.4 -34.4098 -43.434 -33.8482 -4169.47 62.7237 -43.6007 62.4661 -3680.68 ENERGY: 2049 3114.6905 4009.5946 5614.8911 12.1304 -108413.2008 4566.0832 0.0000 0.0000 0.0000 -91095.8109 0.0000 -91095.8109 -91095.8109 0.0000 -4028.4720 -4012.5202 373612.4489 -4028.4720 -4012.5202 LINE MINIMIZER BRACKET: DX 0.000528595 0.000105719 DU -1.57563 0.113124 DUDX -5889.85 -57.2245 1112.58 PRESSURE: 2050 -4200.27 -31.0552 -39.7432 -31.0552 -4185.18 61.406 -39.7432 61.406 -3698.62 GPRESSURE: 2050 -4187.92 -34.5765 -43.4057 -33.8842 -4168.98 63.1497 -43.6269 63.0649 -3681.66 TIMING: 2050 CPU: 336.328, 0.15438/step Wall: 336.328, 0.15438/step, 0.0836223 hours remaining, 2588.964844 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 3114.0408 4009.0570 5614.9148 12.0978 -108411.7693 4565.7417 0.0000 0.0000 0.0000 -91095.9173 0.0000 -91095.9173 -91095.9173 0.0000 -4028.0248 -4012.8553 373612.4489 -4028.0248 -4012.8553 LINE MINIMIZER BRACKET: DX 0.000528595 1.05719e-05 DU -1.57563 0.00672825 DUDX -5889.85 -57.2245 59.7716 PRESSURE: 2051 -4200.25 -31.1014 -39.7713 -31.1014 -4185.06 61.4315 -39.7713 61.4315 -3698.64 GPRESSURE: 2051 -4187.98 -34.5957 -43.4059 -33.8906 -4168.93 63.1939 -43.6329 63.1263 -3681.76 ENERGY: 2051 3113.9795 4009.0044 5614.9172 12.0946 -108411.6260 4565.7081 0.0000 0.0000 0.0000 -91095.9221 0.0000 -91095.9221 -91095.9221 0.0000 -4027.9837 -4012.8880 373612.4489 -4027.9837 -4012.8880 LINE MINIMIZER BRACKET: DX 0.000528595 1.05719e-06 DU -1.57563 0.00194378 DUDX -5889.85 -57.2245 -45.5272 PRESSURE: 2052 -4200.25 -31.1054 -39.774 -31.1054 -4185.05 61.4338 -39.774 61.4338 -3698.65 GPRESSURE: 2052 -4187.99 -34.5967 -43.4057 -33.8903 -4168.92 63.1985 -43.6332 63.1328 -3681.77 ENERGY: 2052 3113.9728 4008.9986 5614.9175 12.0943 -108411.6116 4565.7044 0.0000 0.0000 0.0000 -91095.9240 0.0000 -91095.9240 -91095.9240 0.0000 -4027.9808 -4012.8931 373612.4489 -4027.9808 -4012.8931 LINE MINIMIZER REDUCING GRADIENT FROM 12329.4 TO 12.3294 PRESSURE: 2053 -4197.61 -32.5917 -41.3754 -32.5917 -4180.24 59.4007 -41.3754 59.4007 -3693.81 GPRESSURE: 2053 -4187.11 -34.7974 -45.3476 -35.0147 -4169.25 59.7933 -44.8873 59.5338 -3679.57 ENERGY: 2053 3112.1754 4010.8204 5614.7433 12.2662 -108418.3387 4567.6657 0.0000 0.0000 0.0000 -91100.6676 0.0000 -91100.6676 -91100.6676 0.0000 -4023.8848 -4011.9770 373612.4489 -4023.8848 -4011.9770 PRESSURE: 2054 -4197.26 -34.0062 -43.1277 -34.0062 -4177.88 57.3991 -43.1277 57.3991 -3691.21 GPRESSURE: 2054 -4185.98 -34.9509 -47.3583 -36.1045 -4169.58 56.4389 -46.212 55.9781 -3677.3 ENERGY: 2054 3112.2024 4013.3078 5614.6083 12.4757 -108425.0420 4569.9767 0.0000 0.0000 0.0000 -91102.4710 0.0000 -91102.4710 -91102.4710 0.0000 -4022.1179 -4010.9535 373612.4489 -4022.1179 -4010.9535 PRESSURE: 2055 -4204.39 -36.6596 -46.7877 -36.6596 -4180.45 53.3521 -46.7877 53.3521 -3693.17 GPRESSURE: 2055 -4183.93 -35.1399 -51.2992 -38.1879 -4170.2 49.7462 -48.7822 48.8815 -3672.95 ENERGY: 2055 3117.7331 4020.2826 5614.4540 13.0088 -108438.8264 4575.6947 0.0000 0.0000 0.0000 -91097.6532 0.0000 -91097.6532 -91097.6532 0.0000 -4026.0024 -4009.0242 373612.4489 -4026.0024 -4009.0242 LINE MINIMIZER BRACKET: DX 0.00049863 0.00099726 DU -1.80342 4.81784 DUDX -6671.35 -993.598 10460.8 PRESSURE: 2056 -4197.54 -34.2959 -43.4714 -34.2959 -4177.72 56.9839 -43.4714 56.9839 -3690.98 GPRESSURE: 2056 -4185.8 -34.992 -47.7449 -36.334 -4169.67 55.7558 -46.4607 55.2529 -3676.85 ENERGY: 2056 3112.4267 4013.8852 5614.5860 12.5222 -108426.4153 4570.4819 0.0000 0.0000 0.0000 -91102.5134 0.0000 -91102.5134 -91102.5134 0.0000 -4022.0801 -4010.7745 373612.4489 -4022.0801 -4010.7745 LINE MINIMIZER BRACKET: DX 9.9726e-05 0.000897534 DU -0.0423643 4.8602 DUDX -993.598 145.561 10460.8 PRESSURE: 2057 -4197.48 -34.2657 -43.4191 -34.2657 -4177.72 57.038 -43.4191 57.038 -3690.99 GPRESSURE: 2057 -4185.81 -34.9932 -47.6871 -36.3118 -4169.64 55.844 -46.4207 55.3472 -3676.9 ENERGY: 2057 3112.3940 4013.8100 5614.5888 12.5162 -108426.2258 4570.4166 0.0000 0.0000 0.0000 -91102.5003 0.0000 -91102.5003 -91102.5003 0.0000 -4022.0650 -4010.7830 373612.4489 -4022.0650 -4010.7830 LINE MINIMIZER BRACKET: DX 1.27253e-05 0.000897534 DU -0.0131304 4.8602 DUDX 0.0606132 145.561 10460.8 PRESSURE: 2058 -4197.54 -34.2959 -43.4714 -34.2959 -4177.72 56.9839 -43.4714 56.9839 -3690.98 GPRESSURE: 2058 -4185.8 -34.992 -47.7449 -36.334 -4169.67 55.7558 -46.4607 55.2529 -3676.85 ENERGY: 2058 3112.4267 4013.8852 5614.5860 12.5222 -108426.4153 4570.4819 0.0000 0.0000 0.0000 -91102.5134 0.0000 -91102.5134 -91102.5134 0.0000 -4022.0801 -4010.7745 373612.4489 -4022.0801 -4010.7745 LINE MINIMIZER REDUCING GRADIENT FROM 10939.7 TO 10.9397 PRESSURE: 2059 -4186.66 -37.8745 -41.4036 -37.8745 -4160.06 55.2162 -41.4036 55.2162 -3679.06 GPRESSURE: 2059 -4184.67 -37.647 -46.1627 -39.2587 -4161.33 56.058 -44.5312 55.1235 -3672.62 ENERGY: 2059 3109.5749 4013.5326 5614.5358 12.4645 -108428.9364 4572.0503 0.0000 0.0000 0.0000 -91106.7783 0.0000 -91106.7783 -91106.7783 0.0000 -4008.5924 -4006.2096 373612.4489 -4008.5924 -4006.2096 PRESSURE: 2060 -4178.18 -41.4425 -39.5147 -41.4425 -4144.57 53.3444 -39.5147 53.3444 -3669.23 GPRESSURE: 2060 -4183.7 -40.3149 -44.6903 -42.2146 -4152.95 56.2876 -42.7006 54.9155 -3668.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2060 3108.7783 4013.6601 5614.5227 12.4387 -108431.4908 4573.9272 0.0000 0.0000 0.0000 -91108.1638 0.0000 -91108.1638 -91108.1638 0.0000 -3997.3234 -4001.6537 373612.4489 -3997.3234 -4001.6537 PRESSURE: 2061 -4167.95 -48.1947 -35.6795 -48.1947 -4120.36 49.5506 -35.6795 49.5506 -3656.07 GPRESSURE: 2061 -4181.74 -45.3469 -41.4774 -47.8351 -4136.29 56.7781 -38.7989 54.5239 -3659.71 ENERGY: 2061 3113.3525 4015.3540 5614.6063 12.4830 -108436.7421 4578.6376 0.0000 0.0000 0.0000 -91102.3087 0.0000 -91102.3087 -91102.3087 0.0000 -3981.4604 -3992.5830 373612.4489 -3981.4604 -3992.5830 LINE MINIMIZER BRACKET: DX 0.000521491 0.00104298 DU -1.38551 5.85509 DUDX -5490.49 -31.6613 10942.1 PRESSURE: 2062 -4176.75 -42.1271 -39.152 -42.1271 -4141.73 52.9572 -39.152 52.9572 -3667.51 GPRESSURE: 2062 -4183.51 -40.8222 -44.4018 -42.7799 -4151.27 56.3221 -42.3418 54.8625 -3667.44 ENERGY: 2062 3108.8655 4013.7432 5614.5245 12.4374 -108432.0008 4574.3403 0.0000 0.0000 0.0000 -91108.0899 0.0000 -91108.0899 -91108.0899 0.0000 -3995.3301 -4000.7394 373612.4489 -3995.3301 -4000.7394 LINE MINIMIZER BRACKET: DX 0.000521491 0.000104298 DU -1.38551 0.0739251 DUDX -5490.49 -31.6613 1062.01 PRESSURE: 2063 -4178.03 -41.5011 -39.4724 -41.5011 -4144.29 53.3219 -39.4724 53.3219 -3669.05 GPRESSURE: 2063 -4183.69 -40.356 -44.656 -42.2607 -4152.79 56.306 -42.6583 54.9262 -3668.22 ENERGY: 2063 3108.7833 4013.6675 5614.5228 12.4385 -108431.5449 4573.9679 0.0000 0.0000 0.0000 -91108.1648 0.0000 -91108.1648 -91108.1648 0.0000 -3997.1234 -4001.5653 373612.4489 -3997.1234 -4001.5653 LINE MINIMIZER BRACKET: DX 1.04298e-05 9.38684e-05 DU -0.000928625 0.0748538 DUDX -31.6613 77.7407 1062.01 PRESSURE: 2064 -4178.06 -41.4826 -39.4782 -41.4826 -4144.36 53.33 -39.4782 53.33 -3669.09 GPRESSURE: 2064 -4183.68 -40.3415 -44.6602 -42.245 -4152.83 56.3045 -42.6642 54.9267 -3668.24 ENERGY: 2064 3108.7821 4013.6658 5614.5228 12.4386 -108431.5319 4573.9584 0.0000 0.0000 0.0000 -91108.1643 0.0000 -91108.1643 -91108.1643 0.0000 -3997.1695 -4001.5856 373612.4489 -3997.1695 -4001.5856 LINE MINIMIZER BRACKET: DX 2.43087e-06 9.38684e-05 DU -0.000460272 0.0748538 DUDX 52.237 77.7407 1062.01 PRESSURE: 2065 -4178.03 -41.5011 -39.4724 -41.5011 -4144.29 53.3219 -39.4724 53.3219 -3669.05 GPRESSURE: 2065 -4183.69 -40.356 -44.656 -42.2607 -4152.79 56.306 -42.6583 54.9262 -3668.22 ENERGY: 2065 3108.7833 4013.6675 5614.5228 12.4385 -108431.5449 4573.9679 0.0000 0.0000 0.0000 -91108.1648 0.0000 -91108.1648 -91108.1648 0.0000 -3997.1234 -4001.5653 373612.4489 -3997.1234 -4001.5653 LINE MINIMIZER REDUCING GRADIENT FROM 11240.9 TO 11.2409 PRESSURE: 2066 -4170.54 -45.4536 -39.1397 -45.4536 -4140.38 53.0302 -39.1397 53.0302 -3657.69 GPRESSURE: 2066 -4182.99 -43.642 -44.2742 -45.0905 -4153.07 56.9643 -42.5999 55.9294 -3661.58 ENERGY: 2066 3108.0557 4012.1241 5614.5035 12.2556 -108434.9015 4575.5515 0.0000 0.0000 0.0000 -91112.4111 0.0000 -91112.4111 -91112.4111 0.0000 -3989.5346 -3999.2133 373612.4489 -3989.5346 -3999.2133 PRESSURE: 2067 -4165.44 -49.4033 -38.8433 -49.4033 -4138.77 52.64 -38.8433 52.64 -3648.61 GPRESSURE: 2067 -4182.43 -46.9701 -43.8569 -47.9645 -4153.38 57.5516 -42.4978 56.8654 -3655.05 ENERGY: 2067 3109.3290 4011.0935 5614.5238 12.1245 -108438.3604 4577.4449 0.0000 0.0000 0.0000 -91113.8447 0.0000 -91113.8447 -91113.8447 0.0000 -3984.2747 -3996.9511 373612.4489 -3984.2747 -3996.9511 PRESSURE: 2068 -4162.61 -56.9523 -38.2209 -56.9523 -4142.62 51.7979 -38.2209 51.7979 -3637.21 GPRESSURE: 2068 -4181.86 -53.3638 -42.7336 -53.4796 -4154.23 58.7747 -42.0418 58.7459 -3642.22 ENERGY: 2068 3117.8899 4010.5702 5614.6815 12.0174 -108445.6775 4582.1911 0.0000 0.0000 0.0000 -91108.3274 0.0000 -91108.3274 -91108.3274 0.0000 -3980.8125 -3992.7717 373612.4489 -3980.8125 -3992.7717 LINE MINIMIZER BRACKET: DX 0.000510949 0.0010219 DU -1.43365 5.51731 DUDX -5688.75 -121.172 11081.1 PRESSURE: 2069 -4164.77 -50.1808 -38.7958 -50.1808 -4138.71 52.5696 -38.7958 52.5696 -3647.03 GPRESSURE: 2069 -4182.39 -47.6232 -43.7758 -48.5324 -4153.44 57.6852 -42.4785 57.062 -3653.72 ENERGY: 2069 3109.8239 4010.9489 5614.5326 12.1045 -108439.0671 4577.8614 0.0000 0.0000 0.0000 -91113.7958 0.0000 -91113.7958 -91113.7958 0.0000 -3983.5043 -3996.5131 373612.4489 -3983.5043 -3996.5131 LINE MINIMIZER BRACKET: DX 0.000510949 0.00010219 DU -1.43365 0.0489706 DUDX -5688.75 -121.172 994.53 PRESSURE: 2070 -4165.37 -49.485 -38.8414 -49.485 -4138.77 52.6357 -38.8414 52.6357 -3648.44 GPRESSURE: 2070 -4182.42 -47.0394 -43.852 -48.0255 -4153.4 57.567 -42.4989 56.8882 -3654.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070 3109.3753 4011.0780 5614.5246 12.1224 -108438.4328 4577.4864 0.0000 0.0000 0.0000 -91113.8462 0.0000 -91113.8462 -91113.8462 0.0000 -3984.1941 -3996.9077 373612.4489 -3984.1941 -3996.9077 LINE MINIMIZER BRACKET: DX 1.03122e-05 9.18777e-05 DU -0.0014165 0.0503871 DUDX -121.172 -8.627 994.53 LINE MINIMIZER REDUCING GRADIENT FROM 12285.3 TO 12.2853 PRESSURE: 2071 -4170.37 -49.3915 -39.5291 -49.3915 -4138.3 51.3187 -39.5291 51.3187 -3655.94 GPRESSURE: 2071 -4183.79 -46.4461 -43.7767 -46.7667 -4148.13 54.0447 -42.0823 54.3333 -3656.12 ENERGY: 2071 3110.5863 4009.6758 5614.4404 12.0403 -108444.8525 4579.6864 0.0000 0.0000 0.0000 -91118.4233 0.0000 -91118.4233 -91118.4233 0.0000 -3988.2041 -3996.0121 373612.4489 -3988.2041 -3996.0121 PRESSURE: 2072 -4177.98 -49.2238 -40.1889 -49.2238 -4140.47 50.0631 -40.1889 50.0631 -3665.94 GPRESSURE: 2072 -4185.28 -45.8099 -43.605 -45.4652 -4143.03 50.6075 -41.5754 51.8672 -3657.48 ENERGY: 2072 3113.7723 4008.8203 5614.3869 11.9840 -108451.4532 4582.2069 0.0000 0.0000 0.0000 -91120.2827 0.0000 -91120.2827 -91120.2827 0.0000 -3994.7976 -3995.2633 373612.4489 -3994.7976 -3995.2633 PRESSURE: 2073 -4200.58 -49.1043 -41.7034 -49.1043 -4151.94 47.5065 -41.7034 47.5065 -3693.02 GPRESSURE: 2073 -4188.21 -44.8374 -43.2446 -43.1945 -4132.5 43.7754 -40.5564 46.9668 -3660.16 ENERGY: 2073 3126.1040 4008.7517 5614.3725 11.9500 -108464.6798 4588.2405 0.0000 0.0000 0.0000 -91115.2611 0.0000 -91115.2611 -91115.2611 0.0000 -4015.1778 -3993.6232 373612.4489 -4015.1778 -3993.6232 LINE MINIMIZER BRACKET: DX 0.000487339 0.000974678 DU -1.85935 5.02156 DUDX -6503.48 -692.051 11050.3 PRESSURE: 2074 -4179.84 -49.2067 -40.3344 -49.2067 -4141.19 49.8109 -40.3344 49.8109 -3668.26 GPRESSURE: 2074 -4185.63 -45.7021 -43.5747 -45.2252 -4142 49.9227 -41.4794 51.3773 -3657.78 ENERGY: 2074 3114.6471 4008.7149 5614.3799 11.9759 -108452.7992 4582.7502 0.0000 0.0000 0.0000 -91120.3311 0.0000 -91120.3311 -91120.3311 0.0000 -3996.4301 -3995.1346 373612.4489 -3996.4301 -3995.1346 LINE MINIMIZER BRACKET: DX 9.74678e-05 0.00087721 DU -0.0484092 5.06997 DUDX -692.051 474.242 11050.3 PRESSURE: 2075 -4179.38 -49.2173 -40.2798 -49.2173 -4140.99 49.8783 -40.2798 49.8783 -3667.68 GPRESSURE: 2075 -4185.54 -45.7352 -43.5633 -45.2914 -4142.24 50.0955 -41.4843 51.5025 -3657.7 ENERGY: 2075 3114.4261 4008.7386 5614.3815 11.9778 -108452.4670 4582.6163 0.0000 0.0000 0.0000 -91120.3266 0.0000 -91120.3266 -91120.3266 0.0000 -3996.0190 -3995.1628 373612.4489 -3996.0190 -3995.1628 LINE MINIMIZER BRACKET: DX 2.38041e-05 0.00087721 DU -0.00453407 5.06997 DUDX 189.199 474.242 11050.3 PRESSURE: 2076 -4179.84 -49.2067 -40.3344 -49.2067 -4141.19 49.8109 -40.3344 49.8109 -3668.26 GPRESSURE: 2076 -4185.63 -45.7021 -43.5747 -45.2252 -4142 49.9227 -41.4794 51.3773 -3657.78 ENERGY: 2076 3114.6471 4008.7149 5614.3799 11.9759 -108452.7992 4582.7502 0.0000 0.0000 0.0000 -91120.3311 0.0000 -91120.3311 -91120.3311 0.0000 -3996.4301 -3995.1346 373612.4489 -3996.4301 -3995.1346 LINE MINIMIZER REDUCING GRADIENT FROM 11188.9 TO 11.1889 PRESSURE: 2077 -4184.86 -48.4044 -41.1382 -48.4044 -4145.12 50.8226 -41.1382 50.8226 -3672.03 GPRESSURE: 2077 -4185.85 -46.089 -44.3259 -45.1123 -4140.51 50.6242 -41.9895 52.0534 -3656.68 ENERGY: 2077 3115.7435 4006.7818 5614.1960 11.9306 -108457.7491 4584.4896 0.0000 0.0000 0.0000 -91124.6076 0.0000 -91124.6076 -91124.6076 0.0000 -4000.6713 -3994.3449 373612.4489 -4000.6713 -3994.3449 PRESSURE: 2078 -4192.22 -47.5875 -42.0032 -47.5875 -4151.55 51.7421 -42.0032 51.7421 -3678.09 GPRESSURE: 2078 -4186.08 -46.4545 -45.075 -44.9839 -4139.17 51.264 -42.5075 52.6607 -3655.65 ENERGY: 2078 3118.5750 4005.3683 5614.0420 11.9075 -108462.8083 4586.5186 0.0000 0.0000 0.0000 -91126.3969 0.0000 -91126.3969 -91126.3969 0.0000 -4007.2869 -3993.6314 373612.4489 -4007.2869 -3993.6314 PRESSURE: 2079 -4214.26 -45.8226 -43.7763 -45.8226 -4170.84 53.4589 -43.7763 53.4589 -3696.81 GPRESSURE: 2079 -4186.9 -47.0317 -46.4192 -44.6002 -4135.92 52.5207 -43.4051 53.8531 -3653.52 ENERGY: 2079 3129.4668 4004.0996 5613.8248 11.9274 -108472.9518 4591.4743 0.0000 0.0000 0.0000 -91122.1589 0.0000 -91122.1589 -91122.1589 0.0000 -4027.3064 -3992.1142 373612.4489 -4027.3064 -3992.1142 LINE MINIMIZER BRACKET: DX 0.000497667 0.000995333 DU -1.78935 4.23802 DUDX -6114.21 -1019.24 9261.63 PRESSURE: 2080 -4193.95 -47.3911 -42.1444 -47.3911 -4153.03 51.9285 -42.1444 51.9285 -3679.53 GPRESSURE: 2080 -4186.1 -46.4933 -45.1832 -44.9272 -4138.81 51.3978 -42.5733 52.7871 -3655.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2080 3119.3499 4005.1479 5614.0148 11.9055 -108463.7749 4586.9598 0.0000 0.0000 0.0000 -91126.3969 0.0000 -91126.3969 -91126.3969 0.0000 -4008.8340 -3993.4373 373612.4489 -4008.8340 -3993.4373 LINE MINIMIZER BRACKET: DX 9.95333e-05 0.0008958 DU -2.39496e-05 4.23804 DUDX -1019.24 2.93705 9261.63 LINE MINIMIZER REDUCING GRADIENT FROM 11279.6 TO 11.2796 PRESSURE: 2081 -4189.38 -49.2528 -41.2421 -49.2528 -4152.5 53.2694 -41.2421 53.2694 -3672.87 GPRESSURE: 2081 -4181.36 -47.8077 -44.5296 -44.8449 -4137.93 53.3725 -41.9713 54.1131 -3653.05 ENERGY: 2081 3117.9595 4002.5819 5613.8454 11.9284 -108465.3315 4588.4239 0.0000 0.0000 0.0000 -91130.5925 0.0000 -91130.5925 -91130.5925 0.0000 -4004.9152 -3990.7785 373612.4489 -4004.9152 -3990.7785 PRESSURE: 2082 -4187.4 -51.096 -40.3292 -51.096 -4154.28 54.5961 -40.3292 54.5961 -3668.32 GPRESSURE: 2082 -4176.97 -49.1278 -43.8101 -44.7672 -4137.06 55.3304 -41.3157 55.4264 -3650.68 ENERGY: 2082 3118.4852 4000.5582 5613.7116 11.9859 -108467.0069 4590.1739 0.0000 0.0000 0.0000 -91132.0921 0.0000 -91132.0921 -91132.0921 0.0000 -4003.3317 -3988.2362 373612.4489 -4003.3317 -3988.2362 PRESSURE: 2083 -4190.42 -54.8191 -38.7065 -54.8191 -4164.95 57.3265 -38.7065 57.3265 -3665.85 GPRESSURE: 2083 -4168.43 -51.8622 -42.4427 -44.7387 -4135.58 59.3392 -40.0935 58.1098 -3646.16 ENERGY: 2083 3125.2878 3998.1395 5613.5496 12.2036 -108470.6405 4594.5595 0.0000 0.0000 0.0000 -91126.9005 0.0000 -91126.9005 -91126.9005 0.0000 -4007.0713 -3983.3891 373612.4489 -4007.0713 -3983.3891 LINE MINIMIZER BRACKET: DX 0.000501292 0.00100258 DU -1.49962 5.1916 DUDX -5797.15 -305.46 10736.6 PRESSURE: 2084 -4187.29 -51.468 -40.1523 -51.468 -4154.96 54.8677 -40.1523 54.8677 -3667.73 GPRESSURE: 2084 -4176.1 -49.4002 -43.6653 -44.7612 -4136.93 55.7294 -41.1875 55.6942 -3650.27 ENERGY: 2084 3118.8202 4000.2185 5613.6891 12.0015 -108467.3834 4590.5588 0.0000 0.0000 0.0000 -91132.0952 0.0000 -91132.0952 -91132.0952 0.0000 -4003.3229 -3987.7682 373612.4489 -4003.3229 -3987.7682 LINE MINIMIZER BRACKET: DX 0.000100258 0.000902325 DU -0.00308427 5.19469 DUDX -305.46 794.73 10736.6 PRESSURE: 2085 -4187.34 -51.2889 -40.2186 -51.2889 -4154.6 54.7497 -40.2186 54.7497 -3667.98 GPRESSURE: 2085 -4176.53 -49.2691 -43.7152 -44.764 -4136.98 55.5507 -41.23 55.5787 -3650.45 ENERGY: 2085 3118.6494 4000.3793 5613.6997 11.9938 -108467.1942 4590.3721 0.0000 0.0000 0.0000 -91132.0999 0.0000 -91132.0999 -91132.0999 0.0000 -4003.3079 -3987.9854 373612.4489 -4003.3079 -3987.9854 LINE MINIMIZER BRACKET: DX 5.19973e-05 4.8261e-05 DU -0.00774009 0.00465582 DUDX -305.46 265.264 794.73 PRESSURE: 2086 -4187.36 -51.2289 -40.2539 -51.2289 -4154.5 54.6882 -40.2539 54.6882 -3668.09 GPRESSURE: 2086 -4176.67 -49.2255 -43.7466 -44.7663 -4137.01 55.468 -41.2573 55.5171 -3650.53 ENERGY: 2086 3118.5946 4000.4360 5613.7035 11.9912 -108467.1366 4590.3083 0.0000 0.0000 0.0000 -91132.1031 0.0000 -91132.1031 -91132.1031 0.0000 -4003.3154 -3988.0682 373612.4489 -4003.3154 -3988.0682 LINE MINIMIZER BRACKET: DX 3.53439e-05 1.66534e-05 DU -0.0110047 0.00326465 DUDX -305.46 82.3466 265.264 PRESSURE: 2087 -4187.38 -51.2254 -40.2584 -51.2254 -4154.48 54.6804 -40.2584 54.6804 -3668.11 GPRESSURE: 2087 -4176.71 -49.2253 -43.7495 -44.7774 -4137.02 55.4553 -41.2596 55.509 -3650.55 ENERGY: 2087 3118.5827 4000.4486 5613.7043 11.9906 -108467.1289 4590.2942 0.0000 0.0000 0.0000 -91132.1085 0.0000 -91132.1085 -91132.1085 0.0000 -4003.3227 -3988.0922 373612.4489 -4003.3227 -3988.0922 LINE MINIMIZER BRACKET: DX 3.16477e-05 3.6962e-06 DU -0.0163887 0.00538392 DUDX -305.46 41.8173 82.3466 PRESSURE: 2088 -4187.38 -51.211 -40.2699 -51.211 -4154.46 54.6713 -40.2699 54.6713 -3668.14 GPRESSURE: 2088 -4176.74 -49.2134 -43.7602 -44.7751 -4137.03 55.4422 -41.2698 55.5003 -3650.57 ENERGY: 2088 3118.5726 4000.4595 5613.7050 11.9902 -108467.1212 4590.2821 0.0000 0.0000 0.0000 -91132.1118 0.0000 -91132.1118 -91132.1118 0.0000 -4003.3279 -3988.1113 373612.4489 -4003.3279 -3988.1113 LINE MINIMIZER BRACKET: DX 2.84829e-05 3.16477e-06 DU -0.0197356 0.00334699 DUDX -305.46 7.03238 41.8173 LINE MINIMIZER REDUCING GRADIENT FROM 11579 TO 11.579 PRESSURE: 2089 -4185.96 -48.0227 -37.3397 -48.0227 -4149.06 54.4527 -37.3397 54.4527 -3669.99 GPRESSURE: 2089 -4177.44 -46.6956 -40.8134 -40.6206 -4133.4 53.247 -37.9203 53.0011 -3654.79 ENERGY: 2089 3116.1987 3999.1195 5613.6545 12.0748 -108469.9726 4592.3474 0.0000 0.0000 0.0000 -91136.5776 0.0000 -91136.5776 -91136.5776 0.0000 -4001.6729 -3988.5413 373612.4489 -4001.6729 -3988.5413 PRESSURE: 2090 -4186.76 -44.7355 -34.5179 -44.7355 -4145.82 54.2121 -34.5179 54.2121 -3674.06 GPRESSURE: 2090 -4178.05 -44.0971 -37.9111 -36.3905 -4129.63 51.0285 -34.6204 50.4719 -3659.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2090 3115.6360 3998.2510 5613.6340 12.1849 -108472.7912 4594.7129 0.0000 0.0000 0.0000 -91138.3724 0.0000 -91138.3724 -91138.3724 0.0000 -4002.2142 -3988.9056 373612.4489 -4002.2142 -3988.9056 PRESSURE: 2091 -4195.7 -38.3034 -28.7795 -38.3034 -4146.27 53.8237 -28.7795 53.8237 -3688.94 GPRESSURE: 2091 -4179.77 -39.1027 -31.8153 -28.1381 -4122.08 46.7131 -27.7644 45.5119 -3667.68 ENERGY: 2091 3119.9568 3997.9305 5613.6827 12.4818 -108478.7543 4600.3736 0.0000 0.0000 0.0000 -91134.3290 0.0000 -91134.3290 -91134.3290 0.0000 -4010.3031 -3989.8430 373612.4489 -4010.3031 -3989.8430 LINE MINIMIZER BRACKET: DX 0.00049089 0.000981781 DU -1.79483 4.04348 DUDX -6352.59 -1108.08 9462.59 PRESSURE: 2092 -4187.26 -44.0383 -33.8566 -44.0383 -4145.49 54.1543 -33.8566 54.1543 -3675.18 GPRESSURE: 2092 -4178.22 -43.549 -37.223 -35.4955 -4128.89 50.5513 -33.8488 49.9261 -3659.91 ENERGY: 2092 3115.7496 3998.1275 5613.6335 12.2115 -108473.4171 4595.2536 0.0000 0.0000 0.0000 -91138.4415 0.0000 -91138.4415 -91138.4415 0.0000 -4002.6445 -3989.0060 373612.4489 -4002.6445 -3989.0060 LINE MINIMIZER BRACKET: DX 0.000104073 0.000877708 DU -0.0690818 4.11256 DUDX -1108.08 6.47923 9462.59 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 12851 TO 12.851 PRESSURE: 2093 -4210.53 -68.8482 -60.5247 -68.8482 -4220.08 73.0078 -60.5247 73.0078 -3628.78 GPRESSURE: 2093 -4199.43 -83.0311 -62.088 -82.2111 -4207.85 86.9459 -59.0088 91.9761 -3613.18 ENERGY: 2093 3230.2266 4034.7062 5614.0860 11.9846 -108512.4958 4590.9009 0.0000 0.0000 0.0000 -91030.5914 0.0000 -91030.5914 -91030.5914 0.0000 -4019.7983 -4006.8208 373612.4489 -4019.7983 -4006.8208 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 107.85 DUDX -12851 -12851 65532.2 PRESSURE: 2094 -4187.69 -48.3496 -38.9618 -48.3496 -4155.28 57.2446 -38.9618 57.2446 -3664.54 GPRESSURE: 2094 -4179.41 -50.1995 -41.9995 -43.329 -4140.39 56.5149 -38.6863 56.8379 -3650.38 ENERGY: 2094 3116.3753 4000.8649 5613.5625 11.9961 -108479.8550 4594.2736 0.0000 0.0000 0.0000 -91142.7827 0.0000 -91142.7827 -91142.7827 0.0000 -4002.5045 -3990.0609 373612.4489 -4002.5045 -3990.0609 LINE MINIMIZER BRACKET: DX 0.000671713 0.00342429 DU -4.34115 112.191 DUDX -12851 5.78332 65532.2 LINE MINIMIZER REDUCING GRADIENT FROM 10232.5 TO 10.2325 PRESSURE: 2095 -4183.38 -44.8911 -39.6865 -44.8911 -4148.66 53.8652 -39.6865 53.8652 -3662.04 GPRESSURE: 2095 -4178.94 -48.3955 -42.7999 -41.9251 -4138.65 53.6621 -39.1772 54.8638 -3650.11 ENERGY: 2095 3115.9158 4003.7298 5613.5544 11.9256 -108486.0270 4593.5363 0.0000 0.0000 0.0000 -91147.3651 0.0000 -91147.3651 -91147.3651 0.0000 -3998.0284 -3989.2373 373612.4489 -3998.0284 -3989.2373 PRESSURE: 2096 -4179.52 -41.4289 -40.4019 -41.4289 -4142.48 50.4752 -40.4019 50.4752 -3659.98 GPRESSURE: 2096 -4178.56 -46.5954 -43.6026 -40.5235 -4137 50.7977 -39.6736 52.8767 -3649.92 ENERGY: 2096 3116.9097 4007.1777 5613.5883 11.9139 -108492.1924 4592.8918 0.0000 0.0000 0.0000 -91149.7111 0.0000 -91149.7111 -91149.7111 0.0000 -3993.9925 -3988.4950 373612.4489 -3993.9925 -3988.4950 PRESSURE: 2097 -4173.32 -34.4893 -41.6722 -34.4893 -4131.34 43.7148 -41.6722 43.7148 -3657.23 GPRESSURE: 2097 -4178.25 -42.9937 -45.0827 -37.7195 -4133.86 45.0882 -40.5461 48.9138 -3649.83 ENERGY: 2097 3123.2583 4015.8236 5613.7822 12.0696 -108504.5578 4591.8804 0.0000 0.0000 0.0000 -91147.7437 0.0000 -91147.7437 -91147.7437 0.0000 -3987.2991 -3987.3121 373612.4489 -3987.2991 -3987.3121 LINE MINIMIZER BRACKET: DX 0.000556235 0.00111247 DU -2.34591 1.96739 DUDX -6234.87 -2235.31 5769.36 PRESSURE: 2098 -4177.61 -39.4784 -40.7573 -39.4784 -4139.22 48.5936 -40.7573 48.5936 -3659.03 GPRESSURE: 2098 -4178.44 -45.5739 -44.0101 -39.7248 -4136.11 49.2098 -39.9123 51.7766 -3649.85 ENERGY: 2098 3118.0968 4009.3563 5613.6255 11.9332 -108495.6514 4592.5723 0.0000 0.0000 0.0000 -91150.0673 0.0000 -91150.0673 -91150.0673 0.0000 -3991.9513 -3988.1373 373612.4489 -3991.9513 -3988.1373 LINE MINIMIZER BRACKET: DX 0.000310544 0.000801926 DU -0.356264 2.32366 DUDX -2235.31 -1.57133 5769.36 LINE MINIMIZER REDUCING GRADIENT FROM 15595.1 TO 15.5951 PRESSURE: 2099 -4170.79 -40.9261 -39.7991 -40.9261 -4131.88 48.5217 -39.7991 48.5217 -3651.22 GPRESSURE: 2099 -4179.36 -46.4619 -43.7076 -40.7097 -4137.47 48.9159 -39.7862 51.4002 -3649.92 ENERGY: 2099 3115.1434 4011.8134 5613.6457 11.9709 -108499.8071 4591.7955 0.0000 0.0000 0.0000 -91155.4380 0.0000 -91155.4380 -91155.4380 0.0000 -3984.6293 -3988.9130 373612.4489 -3984.6293 -3988.9130 PRESSURE: 2100 -4164.46 -42.3423 -38.7228 -42.3423 -4125.01 48.4162 -38.7228 48.4162 -3643.85 GPRESSURE: 2100 -4180.26 -47.3171 -43.2893 -41.6737 -4138.81 48.5945 -39.5445 50.9997 -3649.92 TIMING: 2100 CPU: 344.429, 0.162023/step Wall: 344.429, 0.162023/step, 0.0855122 hours remaining, 2589.148438 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: 2100 3113.2277 4014.6981 5613.6848 12.0263 -108503.9585 4591.1642 0.0000 0.0000 0.0000 -91159.1575 0.0000 -91159.1575 -91159.1575 0.0000 -3977.7734 -3989.6636 373612.4489 -3977.7734 -3989.6636 PRESSURE: 2101 -4153.3 -45.0347 -36.4855 -45.0347 -4112.67 48.1902 -36.4855 48.1902 -3630.46 GPRESSURE: 2101 -4182.14 -48.91 -42.3872 -43.4859 -4141.45 47.9713 -39.0017 50.2101 -3649.76 ENERGY: 2101 3112.5064 4021.7507 5613.8179 12.1901 -108512.2621 4590.3359 0.0000 0.0000 0.0000 -91161.6611 0.0000 -91161.6611 -91161.6611 0.0000 -3965.4749 -3991.1139 373612.4489 -3965.4749 -3991.1139 PRESSURE: 2102 -4137.02 -49.9241 -31.6362 -49.9241 -4093.45 47.4482 -31.6362 47.4482 -3609.64 GPRESSURE: 2102 -4186.13 -51.6569 -40.2719 -46.6967 -4146.42 46.553 -37.5935 48.473 -3649.36 ENERGY: 2102 3123.4919 4040.9932 5614.2947 12.7324 -108529.0329 4590.4051 0.0000 0.0000 0.0000 -91147.1156 0.0000 -91147.1156 -91147.1156 0.0000 -3946.7059 -3993.9721 373612.4489 -3946.7059 -3993.9721 LINE MINIMIZER BRACKET: DX 0.000793998 0.001588 DU -2.50358 14.5455 DUDX -7328.75 925.692 17407.8 PRESSURE: 2103 -4154.48 -44.7388 -36.7418 -44.7388 -4114 48.2148 -36.7418 48.2148 -3631.89 GPRESSURE: 2103 -4181.94 -48.7375 -42.4911 -43.2874 -4141.17 48.0392 -39.0656 50.2973 -3649.79 ENERGY: 2103 3112.3797 4020.8643 5613.7992 12.1679 -108511.3330 4590.4008 0.0000 0.0000 0.0000 -91161.7210 0.0000 -91161.7210 -91161.7210 0.0000 -3966.7892 -3990.9670 373612.4489 -3966.7892 -3990.9670 LINE MINIMIZER BRACKET: DX 0.000703899 9.00991e-05 DU -2.56347 0.0598855 DUDX -7328.75 -10.4524 925.692 LINE MINIMIZER REDUCING GRADIENT FROM 21719.4 TO 21.7194 PRESSURE: 2104 -4142.57 -42.3987 -32.4407 -42.3987 -4104.55 45.5576 -32.4407 45.5576 -3613.41 GPRESSURE: 2104 -4178.13 -45.5909 -39.9092 -41.65 -4142.51 49.5462 -36.5428 50.195 -3641.07 ENERGY: 2104 3107.6544 4024.9645 5613.6396 12.1273 -108519.1144 4588.7915 0.0000 0.0000 0.0000 -91171.9370 0.0000 -91171.9370 -91171.9370 0.0000 -3953.5115 -3987.2356 373612.4489 -3953.5115 -3987.2356 PRESSURE: 2105 -4134.07 -39.8679 -27.7847 -39.8679 -4097.82 42.7553 -27.7847 42.7553 -3597.75 GPRESSURE: 2105 -4174.69 -42.2751 -37.0059 -39.8469 -4143.52 50.8485 -33.701 49.8922 -3632.19 ENERGY: 2105 3109.4369 4030.8630 5613.5804 12.2285 -108526.9427 4588.1071 0.0000 0.0000 0.0000 -91172.7268 0.0000 -91172.7268 -91172.7268 0.0000 -3943.2130 -3983.4666 373612.4489 -3943.2130 -3983.4666 PRESSURE: 2106 -4126.73 -33.9634 -17.6496 -33.9634 -4092.83 37.1531 -17.6496 37.1531 -3574.81 GPRESSURE: 2106 -4168.36 -34.8572 -30.468 -35.4851 -4144.93 53.2856 -27.2996 49.108 -3613.87 ENERGY: 2106 3132.5022 4048.0642 5613.7536 12.8541 -108542.6239 4589.4798 0.0000 0.0000 0.0000 -91145.9699 0.0000 -91145.9699 -91145.9699 0.0000 -3931.4569 -3975.7197 373612.4489 -3931.4569 -3975.7197 LINE MINIMIZER BRACKET: DX 0.000687626 0.00137525 DU -0.78978 26.7569 DUDX -7985.91 5720.4 33079.7 PRESSURE: 2107 -4137.19 -40.9608 -29.752 -40.9608 -4100.27 43.9366 -29.752 43.9366 -3603.92 GPRESSURE: 2107 -4176.08 -43.6931 -38.2406 -40.6341 -4143.11 50.326 -34.9085 50.0406 -3635.9 ENERGY: 2107 3107.9044 4028.1883 5613.5930 12.1692 -108523.6656 4588.2803 0.0000 0.0000 0.0000 -91173.5304 0.0000 -91173.5304 -91173.5304 0.0000 -3947.1268 -3985.0276 373612.4489 -3947.1268 -3985.0276 LINE MINIMIZER BRACKET: DX 0.000401302 0.000286324 DU -1.59343 0.803649 DUDX -7985.91 15.9513 5720.4 LINE MINIMIZER REDUCING GRADIENT FROM 20736.7 TO 20.7367 PRESSURE: 2108 -4146.97 -37.0604 -37.28 -37.0604 -4115.07 45.655 -37.28 45.655 -3625.94 GPRESSURE: 2108 -4175.45 -42.3993 -43.1973 -39.3305 -4150.65 51.8197 -40.6512 51.9518 -3649.32 ENERGY: 2108 3107.6237 4027.8907 5613.2961 12.3592 -108532.5233 4588.2084 0.0000 0.0000 0.0000 -91183.1451 0.0000 -91183.1451 -91183.1451 0.0000 -3962.6576 -3991.8048 373612.4489 -3962.6576 -3991.8048 PRESSURE: 2109 -4159.61 -33.0191 -44.679 -33.0191 -4132.6 47.346 -44.679 47.346 -3650.89 GPRESSURE: 2109 -4174.73 -40.9974 -47.9721 -37.9203 -4157.85 53.2974 -46.2243 53.8572 -3662.67 ENERGY: 2109 3113.7530 4029.3568 5613.1841 12.8778 -108541.3259 4589.0358 0.0000 0.0000 0.0000 -91183.1185 0.0000 -91183.1185 -91183.1185 0.0000 -3981.0346 -3998.4179 373612.4489 -3981.0346 -3998.4179 LINE MINIMIZER BRACKET: DX 0.000693154 0.000693154 DU -9.61469 0.0266239 DUDX -20736.7 -6966.02 6804.2 PRESSURE: 2110 -4152.91 -35.0481 -40.947 -35.0481 -4123.47 46.5162 -40.947 46.5162 -3637.95 GPRESSURE: 2110 -4175.11 -41.6946 -45.5664 -38.6238 -4154.3 52.5762 -43.415 52.9174 -3655.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110 3109.8703 4028.3993 5613.2167 12.5761 -108536.9098 4588.5079 0.0000 0.0000 0.0000 -91184.3396 0.0000 -91184.3396 -91184.3396 0.0000 -3971.4421 -3995.1156 373612.4489 -3971.4421 -3995.1156 LINE MINIMIZER BRACKET: DX 0.000344677 0.000348478 DU -1.19448 1.22111 DUDX -6966.02 -117.267 6804.2 PRESSURE: 2111 -4153.54 -34.8369 -41.3282 -34.8369 -4124.35 46.6105 -41.3282 46.6105 -3639.21 GPRESSURE: 2111 -4175.07 -41.6159 -45.8149 -38.5454 -4154.66 52.6595 -43.7055 53.0242 -3656.61 ENERGY: 2111 3110.1857 4028.4750 5613.2112 12.6025 -108537.3507 4588.5505 0.0000 0.0000 0.0000 -91184.3258 0.0000 -91184.3258 -91184.3258 0.0000 -3972.3676 -3995.4453 373612.4489 -3972.3676 -3995.4453 LINE MINIMIZER BRACKET: DX 0.000344677 3.48478e-05 DU -1.19448 0.0138476 DUDX -6966.02 -117.267 575.196 PRESSURE: 2112 -4152.97 -35.0228 -40.9923 -35.0228 -4123.57 46.5283 -40.9923 46.5283 -3638.1 GPRESSURE: 2112 -4175.1 -41.6847 -45.5967 -38.6137 -4154.35 52.5871 -43.4503 52.931 -3656.01 ENERGY: 2112 3109.9055 4028.4077 5613.2160 12.5790 -108536.9592 4588.5126 0.0000 0.0000 0.0000 -91184.3384 0.0000 -91184.3384 -91184.3384 0.0000 -3971.5464 -3995.1524 373612.4489 -3971.5464 -3995.1524 LINE MINIMIZER BRACKET: DX 0.000344677 3.97024e-06 DU -1.19448 0.00118221 DUDX -6966.02 -117.267 -38.3517 PRESSURE: 2113 -4152.91 -35.0481 -40.947 -35.0481 -4123.47 46.5162 -40.947 46.5162 -3637.95 GPRESSURE: 2113 -4175.11 -41.6946 -45.5664 -38.6238 -4154.3 52.5762 -43.415 52.9174 -3655.93 ENERGY: 2113 3109.8703 4028.3993 5613.2167 12.5761 -108536.9098 4588.5079 0.0000 0.0000 0.0000 -91184.3396 0.0000 -91184.3396 -91184.3396 0.0000 -3971.4421 -3995.1156 373612.4489 -3971.4421 -3995.1156 LINE MINIMIZER REDUCING GRADIENT FROM 16197.7 TO 16.1977 PRESSURE: 2114 -4157.52 -32.3652 -40.604 -32.3652 -4132.89 47.768 -40.604 47.768 -3642.42 GPRESSURE: 2114 -4173.89 -39.7463 -43.693 -36.0563 -4156.22 50.5022 -42.2298 51.3297 -3656.78 ENERGY: 2114 3110.6082 4024.2838 5613.1070 12.4934 -108538.3141 4588.5452 0.0000 0.0000 0.0000 -91189.2766 0.0000 -91189.2766 -91189.2766 0.0000 -3977.6076 -3995.6303 373612.4489 -3977.6076 -3995.6303 PRESSURE: 2115 -4162.7 -29.5687 -40.1979 -29.5687 -4142.84 49.0563 -40.1979 49.0563 -3647.5 GPRESSURE: 2115 -4172.71 -37.6942 -41.7551 -33.3882 -4158.17 48.4531 -40.9791 49.7651 -3657.73 ENERGY: 2115 3112.6116 4020.6033 5613.0153 12.4335 -108539.7686 4588.7291 0.0000 0.0000 0.0000 -91192.3758 0.0000 -91192.3758 -91192.3758 0.0000 -3984.3506 -3996.2017 373612.4489 -3984.3506 -3996.2017 PRESSURE: 2116 -4174.72 -23.8963 -39.4147 -23.8963 -4164.26 51.6531 -39.4147 51.6531 -3659.36 GPRESSURE: 2116 -4170.43 -33.5401 -37.9021 -28.0042 -4162.01 44.339 -38.5045 46.6311 -3659.77 ENERGY: 2116 3120.4139 4014.5472 5612.8854 12.3814 -108542.7087 4589.5341 0.0000 0.0000 0.0000 -91192.9466 0.0000 -91192.9466 -91192.9466 0.0000 -3999.4477 -3997.4027 373612.4489 -3999.4477 -3997.4027 PRESSURE: 2117 -4205.1 -12.2577 -37.9445 -12.2577 -4213.31 57.059 -37.9445 57.059 -3689.83 GPRESSURE: 2117 -4165.86 -25.0377 -30.2654 -17.0736 -4169.77 36.1831 -33.6014 40.4453 -3664.43 ENERGY: 2117 3151.2030 4007.6540 5612.8364 12.5411 -108548.6957 4592.8755 0.0000 0.0000 0.0000 -91171.5857 0.0000 -91171.5857 -91171.5857 0.0000 -4036.0805 -4000.0218 373612.4489 -4036.0805 -4000.0218 LINE MINIMIZER BRACKET: DX 0.000730847 0.00146169 DU -0.570766 21.3609 DUDX -5923.07 4338.08 24832.9 PRESSURE: 2118 -4169.33 -26.3144 -39.7419 -26.3144 -4154.89 50.5442 -39.7419 50.5442 -3653.98 GPRESSURE: 2118 -4171.35 -35.3079 -39.53 -30.2943 -4160.34 46.0803 -39.5502 47.9551 -3658.8 ENERGY: 2118 3116.4901 4016.9009 5612.9318 12.3926 -108541.4053 4589.1221 0.0000 0.0000 0.0000 -91193.5679 0.0000 -91193.5679 -91193.5679 0.0000 -3992.7340 -3996.8312 373612.4489 -3992.7340 -3996.8312 LINE MINIMIZER BRACKET: DX 0.000421173 0.000309674 DU -1.19213 0.621368 DUDX -5923.07 -8.35321 4338.08 LINE MINIMIZER REDUCING GRADIENT FROM 15977.5 TO 15.9775 PRESSURE: 2119 -4190.25 -34.9591 -37.3982 -34.9591 -4164.2 55.6116 -37.3982 55.6116 -3673.09 GPRESSURE: 2119 -4185.24 -41.0984 -36.9768 -35.9789 -4158.29 50.7022 -36.5289 52.2684 -3667.65 ENERGY: 2119 3117.2824 4008.0754 5612.8902 12.0611 -108541.4428 4590.1559 0.0000 0.0000 0.0000 -91200.9778 0.0000 -91200.9778 -91200.9778 0.0000 -4009.1819 -4003.7244 373612.4489 -4009.1819 -4003.7244 PRESSURE: 2120 -4213.19 -43.4688 -34.8995 -43.4688 -4175.45 60.6033 -34.8995 60.6033 -3693.94 GPRESSURE: 2120 -4199.35 -46.7923 -34.2342 -41.5752 -4156.35 55.2497 -33.3043 56.5018 -3676.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2120 3122.3376 4000.9198 5612.9603 11.9134 -108541.5119 4591.6841 0.0000 0.0000 0.0000 -91201.6967 0.0000 -91201.6967 -91201.6967 0.0000 -4027.5281 -4010.7327 373612.4489 -4027.5281 -4010.7327 PRESSURE: 2121 -4265.43 -59.8389 -29.3897 -59.8389 -4203.46 70.459 -29.3897 70.459 -3741.16 GPRESSURE: 2121 -4228.52 -57.6597 -28.1021 -52.2502 -4152.51 64.2145 -26.2139 64.8499 -3694.54 ENERGY: 2121 3145.2959 3991.6153 5613.4155 12.1622 -108541.8247 4596.2084 0.0000 0.0000 0.0000 -91183.1275 0.0000 -91183.1275 -91183.1275 0.0000 -4070.0136 -4025.1905 373612.4489 -4070.0136 -4025.1905 LINE MINIMIZER BRACKET: DX 0.000674002 0.001348 DU -0.718852 18.5692 DUDX -6057 3868.23 23733.4 PRESSURE: 2122 -4203.94 -40.1296 -35.8798 -40.1296 -4170.78 58.6404 -35.8798 58.6404 -3685.55 GPRESSURE: 2122 -4193.77 -44.5528 -35.3152 -39.3735 -4157.07 53.46 -34.5742 54.8377 -3673.02 ENERGY: 2122 3119.8474 4003.5254 5612.9198 11.9495 -108541.4621 4591.0265 0.0000 0.0000 0.0000 -91202.1935 0.0000 -91202.1935 -91202.1935 0.0000 -4020.0915 -4007.9527 373612.4489 -4020.0915 -4007.9527 LINE MINIMIZER BRACKET: DX 0.000409837 0.000264166 DU -1.21565 0.496798 DUDX -6057 -22.4828 3868.23 PRESSURE: 2123 -4204.84 -40.4616 -35.7823 -40.4616 -4171.24 58.8432 -35.7823 58.8432 -3686.38 GPRESSURE: 2123 -4194.32 -44.7748 -35.2083 -39.5919 -4156.99 53.6442 -34.4483 55.0111 -3673.37 ENERGY: 2123 3120.0669 4003.2533 5612.9231 11.9446 -108541.4639 4591.0889 0.0000 0.0000 0.0000 -91202.1871 0.0000 -91202.1871 -91202.1871 0.0000 -4020.8190 -4008.2271 373612.4489 -4020.8190 -4008.2271 LINE MINIMIZER BRACKET: DX 0.000409837 2.64166e-05 DU -1.21565 0.00636864 DUDX -6057 -22.4828 366.588 PRESSURE: 2124 -4204.03 -40.1637 -35.8694 -40.1637 -4170.83 58.6608 -35.8694 58.6608 -3685.63 GPRESSURE: 2124 -4193.83 -44.5758 -35.3038 -39.3962 -4157.06 53.4785 -34.5609 54.8552 -3673.05 ENERGY: 2124 3119.8691 4003.4980 5612.9201 11.9490 -108541.4625 4591.0327 0.0000 0.0000 0.0000 -91202.1935 0.0000 -91202.1935 -91202.1935 0.0000 -4020.1643 -4007.9802 373612.4489 -4020.1643 -4007.9802 LINE MINIMIZER BRACKET: DX 2.64166e-06 2.37749e-05 DU -3.04095e-05 0.00639905 DUDX -22.4828 16.4207 366.588 LINE MINIMIZER REDUCING GRADIENT FROM 13368 TO 13.368 PRESSURE: 2125 -4201.55 -37.2861 -39.6883 -37.2861 -4184.53 56.3308 -39.6883 56.3308 -3693.28 GPRESSURE: 2125 -4187.68 -38.0106 -38.3866 -33.0282 -4166.13 52.6289 -37.7812 54.6642 -3674.26 ENERGY: 2125 3120.0255 3997.2499 5612.8477 11.8265 -108542.0799 4591.9425 0.0000 0.0000 0.0000 -91208.1877 0.0000 -91208.1877 -91208.1877 0.0000 -4026.4530 -4009.3588 373612.4489 -4026.4530 -4009.3588 PRESSURE: 2126 -4200.97 -34.305 -43.3475 -34.305 -4199.79 54.0177 -43.3475 54.0177 -3702.49 GPRESSURE: 2126 -4181.98 -31.3205 -41.3044 -26.5375 -4175.29 51.8086 -40.8268 54.494 -3675.52 ENERGY: 2126 3124.7324 3992.4136 5612.8621 11.8531 -108542.6674 4593.2171 0.0000 0.0000 0.0000 -91207.5891 0.0000 -91207.5891 -91207.5891 0.0000 -4034.4165 -4010.9306 373612.4489 -4034.4165 -4010.9306 LINE MINIMIZER BRACKET: DX 0.000692371 0.000692371 DU -5.99421 0.598611 DUDX -13368 -3894.69 5584 PRESSURE: 2127 -4201.07 -36.0749 -41.1906 -36.0749 -4190.54 55.3901 -41.1906 55.3901 -3696.83 GPRESSURE: 2127 -4185.29 -35.2846 -39.5855 -30.3835 -4169.82 52.2995 -39.0327 54.5984 -3674.74 ENERGY: 2127 3121.4010 3995.1005 5612.8430 11.8194 -108542.2931 4592.4200 0.0000 0.0000 0.0000 -91208.7092 0.0000 -91208.7092 -91208.7092 0.0000 -4029.4771 -4009.9475 373612.4489 -4029.4771 -4009.9475 LINE MINIMIZER BRACKET: DX 0.000283297 0.000409075 DU -0.521475 1.12009 DUDX -3894.69 -17.0792 5584 PRESSURE: 2128 -4201.03 -35.8997 -41.4069 -35.8997 -4191.42 55.2531 -41.4069 55.2531 -3697.39 GPRESSURE: 2128 -4184.95 -34.8904 -39.7584 -30.0005 -4170.35 52.2494 -39.2124 54.5877 -3674.84 ENERGY: 2128 3121.6625 3994.8097 5612.8435 11.8205 -108542.3320 4592.4940 0.0000 0.0000 0.0000 -91208.7018 0.0000 -91208.7018 -91208.7018 0.0000 -4029.9459 -4010.0435 373612.4489 -4029.9459 -4010.0435 LINE MINIMIZER BRACKET: DX 0.000283297 4.09075e-05 DU -0.521475 0.00737192 DUDX -3894.69 -17.0792 542.936 PRESSURE: 2129 -4201.06 -36.0593 -41.2125 -36.0593 -4190.62 55.3748 -41.2125 55.3748 -3696.89 GPRESSURE: 2129 -4185.25 -35.2469 -39.603 -30.347 -4169.87 52.2931 -39.0512 54.5955 -3674.75 ENERGY: 2129 3121.4264 3995.0712 5612.8430 11.8195 -108542.2968 4592.4274 0.0000 0.0000 0.0000 -91208.7092 0.0000 -91208.7092 -91208.7092 0.0000 -4029.5235 -4009.9570 373612.4489 -4029.5235 -4009.9570 LINE MINIMIZER BRACKET: DX 4.09075e-06 3.68167e-05 DU -4.63576e-05 0.00741827 DUDX -17.0792 38.921 542.936 LINE MINIMIZER REDUCING GRADIENT FROM 10500.3 TO 10.5003 PRESSURE: 2130 -4203.11 -37.0071 -41.5283 -37.0071 -4187.67 56.0166 -41.5283 56.0166 -3695.04 GPRESSURE: 2130 -4187.38 -36.2372 -39.0109 -31.3115 -4167.3 52.0815 -39.3149 54.5921 -3673 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2130 3121.5506 3993.8170 5612.7282 11.8361 -108544.7637 4592.8826 0.0000 0.0000 0.0000 -91211.9493 0.0000 -91211.9493 -91211.9493 0.0000 -4028.6068 -4009.2262 373612.4489 -4028.6068 -4009.2262 PRESSURE: 2131 -4205.52 -37.9832 -41.8253 -37.9832 -4185.06 56.6656 -41.8253 56.6656 -3693.53 GPRESSURE: 2131 -4189.6 -37.2555 -38.391 -32.3051 -4164.78 51.8867 -39.5537 54.6054 -3671.29 ENERGY: 2131 3122.3685 3992.8096 5612.6286 11.8732 -108547.2694 4593.4069 0.0000 0.0000 0.0000 -91214.1825 0.0000 -91214.1825 -91214.1825 0.0000 -4028.0367 -4008.5549 373612.4489 -4028.0367 -4008.5549 PRESSURE: 2132 -4211.1 -39.9335 -42.3753 -39.9335 -4180.84 57.8702 -42.3753 57.8702 -3691.26 GPRESSURE: 2132 -4193.96 -39.3069 -37.0895 -34.2998 -4159.86 51.4301 -39.9686 54.5572 -3667.77 ENERGY: 2132 3126.0844 3991.5354 5612.4761 12.0090 -108552.2018 4594.6628 0.0000 0.0000 0.0000 -91215.4340 0.0000 -91215.4340 -91215.4340 0.0000 -4027.7339 -4007.1992 373612.4489 -4027.7339 -4007.1992 PRESSURE: 2133 -4226.23 -43.8309 -43.3123 -43.8309 -4176.18 60.3992 -43.3123 60.3992 -3690.3 GPRESSURE: 2133 -4203.32 -43.4683 -34.265 -38.3244 -4150.36 50.7316 -40.5613 54.6739 -3660.85 ENERGY: 2133 3141.8289 3991.9502 5612.3588 12.5241 -108562.1581 4598.0006 0.0000 0.0000 0.0000 -91205.4954 0.0000 -91205.4954 -91205.4954 0.0000 -4030.9027 -4004.8429 373612.4489 -4030.9027 -4004.8429 LINE MINIMIZER BRACKET: DX 0.000718015 0.00143603 DU -1.2515 9.93854 DUDX -4691.34 1113.12 12710.2 PRESSURE: 2134 -4209.91 -39.5792 -42.2815 -39.5792 -4181.58 57.6262 -42.2815 57.6262 -3691.59 GPRESSURE: 2134 -4193.09 -38.9311 -37.3581 -33.9353 -4160.83 51.506 -39.9014 54.5551 -3668.43 ENERGY: 2134 3125.1429 3991.7063 5612.5009 11.9762 -108551.2367 4594.3964 0.0000 0.0000 0.0000 -91215.5140 0.0000 -91215.5140 -91215.5140 0.0000 -4027.6925 -4007.4530 373612.4489 -4027.6925 -4007.4530 LINE MINIMIZER BRACKET: DX 0.000578099 0.000139916 DU -1.33156 0.0800543 DUDX -4691.34 -17.5836 1113.12 PRESSURE: 2135 -4210.02 -39.6186 -42.296 -39.6186 -4181.49 57.6539 -42.296 57.6539 -3691.55 GPRESSURE: 2135 -4193.18 -38.972 -37.336 -33.9753 -4160.73 51.5019 -39.913 54.5582 -3668.36 ENERGY: 2135 3125.2323 3991.6875 5612.4983 11.9793 -108551.3281 4594.4226 0.0000 0.0000 0.0000 -91215.5081 0.0000 -91215.5081 -91215.5081 0.0000 -4027.6893 -4007.4220 373612.4489 -4027.6893 -4007.4220 LINE MINIMIZER BRACKET: DX 0.000578099 1.39916e-05 DU -1.33156 0.00595504 DUDX -4691.34 -17.5836 95.4915 PRESSURE: 2136 -4209.92 -39.583 -42.2826 -39.583 -4181.57 57.6285 -42.2826 57.6285 -3691.59 GPRESSURE: 2136 -4193.1 -38.9351 -37.3556 -33.9392 -4160.82 51.5051 -39.9022 54.555 -3668.43 ENERGY: 2136 3125.1518 3991.7044 5612.5007 11.9765 -108551.2465 4594.3991 0.0000 0.0000 0.0000 -91215.5142 0.0000 -91215.5142 -91215.5142 0.0000 -4027.6929 -4007.4506 373612.4489 -4027.6929 -4007.4506 LINE MINIMIZER BRACKET: DX 1.39916e-06 1.25925e-05 DU -0.00019028 0.00614532 DUDX -17.5836 -6.27526 95.4915 LINE MINIMIZER REDUCING GRADIENT FROM 13608 TO 13.608 PRESSURE: 2137 -4203.05 -39.4899 -44.8214 -39.4899 -4178.73 59.5505 -44.8214 59.5505 -3689.85 GPRESSURE: 2137 -4186.84 -40.3026 -40.4529 -35.0827 -4160.71 53.0855 -44.4086 56.9407 -3666.95 ENERGY: 2137 3124.6467 3993.3888 5612.3589 12.1294 -108558.9513 4595.3423 0.0000 0.0000 0.0000 -91221.0852 0.0000 -91221.0852 -91221.0852 0.0000 -4023.8757 -4004.8335 373612.4489 -4023.8757 -4004.8335 PRESSURE: 2138 -4197.81 -39.4836 -47.2912 -39.4836 -4177.54 61.4404 -47.2912 61.4404 -3689.75 GPRESSURE: 2138 -4180.8 -41.7433 -43.4511 -36.2988 -4160.82 54.6297 -48.8293 59.2983 -3665.7 ENERGY: 2138 3127.5040 3996.0639 5612.2760 12.3678 -108566.7745 4596.6195 0.0000 0.0000 0.0000 -91221.9433 0.0000 -91221.9433 -91221.9433 0.0000 -4021.7017 -4002.4389 373612.4489 -4021.7017 -4002.4389 PRESSURE: 2139 -4191.76 -39.7904 -52.1659 -39.7904 -4179.65 65.2885 -52.1659 65.2885 -3694.22 GPRESSURE: 2139 -4168.89 -44.895 -49.2855 -39.0288 -4161.24 57.7916 -57.5329 64.0716 -3663.62 ENERGY: 2139 3143.3019 4004.3882 5612.2845 13.1059 -108582.3805 4600.1715 0.0000 0.0000 0.0000 -91209.1285 0.0000 -91209.1285 -91209.1285 0.0000 -4021.8748 -3997.9154 373612.4489 -4021.8748 -3997.9154 LINE MINIMIZER BRACKET: DX 0.000589813 0.00117963 DU -0.858104 12.8148 DUDX -5454.76 2695.79 18994.3 PRESSURE: 2140 -4199.34 -39.4754 -46.5091 -39.4754 -4177.74 60.8233 -46.5091 60.8233 -3689.61 GPRESSURE: 2140 -4182.75 -41.2657 -42.5021 -35.8961 -4160.75 54.1253 -47.418 58.5313 -3666.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2140 3126.2075 3995.0865 5612.2965 12.2809 -108564.2217 4596.1682 0.0000 0.0000 0.0000 -91222.1820 0.0000 -91222.1820 -91222.1820 0.0000 -4022.2282 -4003.1933 373612.4489 -4022.2282 -4003.1933 LINE MINIMIZER BRACKET: DX 0.000398276 0.000191537 DU -1.09674 0.238636 DUDX -5454.76 49.1252 2695.79 PRESSURE: 2141 -4199.69 -39.4685 -46.3538 -39.4685 -4177.82 60.6963 -46.3538 60.6963 -3689.62 GPRESSURE: 2141 -4183.17 -41.1611 -42.3126 -35.8068 -4160.76 54.0225 -47.1305 58.3719 -3666.19 ENERGY: 2141 3125.9825 3994.8964 5612.3016 12.2640 -108563.7101 4596.0788 0.0000 0.0000 0.0000 -91222.1869 0.0000 -91222.1869 -91222.1869 0.0000 -4022.3778 -4003.3716 373612.4489 -4022.3778 -4003.3716 LINE MINIMIZER BRACKET: DX 0.000358448 3.98276e-05 DU -1.10161 0.0048752 DUDX -5454.76 -501.185 49.1252 PRESSURE: 2142 -4199.55 -39.4759 -46.4185 -39.4759 -4177.79 60.744 -46.4185 60.744 -3689.63 GPRESSURE: 2142 -4183 -41.2077 -42.391 -35.8473 -4160.76 54.0601 -47.2483 58.4325 -3666.16 ENERGY: 2142 3126.0711 3994.9723 5612.2995 12.2708 -108563.9214 4596.1145 0.0000 0.0000 0.0000 -91222.1933 0.0000 -91222.1933 -91222.1933 0.0000 -4022.3228 -4003.3059 373612.4489 -4022.3228 -4003.3059 LINE MINIMIZER BRACKET: DX 1.60048e-05 2.38228e-05 DU -0.00648334 0.0113585 DUDX -501.185 -280.074 49.1252 PRESSURE: 2143 -4199.5 -39.4749 -46.4382 -39.4749 -4177.77 60.7589 -46.4382 60.7589 -3689.62 GPRESSURE: 2143 -4182.94 -41.2173 -42.4142 -35.8556 -4160.75 54.0722 -47.2825 58.4516 -3666.14 ENERGY: 2143 3126.0959 3994.9933 5612.2989 12.2726 -108563.9692 4596.1244 0.0000 0.0000 0.0000 -91222.1840 0.0000 -91222.1840 -91222.1840 0.0000 -4022.2970 -4003.2770 373612.4489 -4022.2970 -4003.2770 LINE MINIMIZER BRACKET: DX 1.60048e-05 4.40773e-06 DU -0.00648334 0.00929965 DUDX -501.185 -280.074 -219.134 PRESSURE: 2144 -4199.55 -39.4759 -46.4185 -39.4759 -4177.79 60.744 -46.4185 60.744 -3689.63 GPRESSURE: 2144 -4183 -41.2077 -42.391 -35.8473 -4160.76 54.0601 -47.2483 58.4325 -3666.16 ENERGY: 2144 3126.0711 3994.9723 5612.2995 12.2708 -108563.9214 4596.1145 0.0000 0.0000 0.0000 -91222.1933 0.0000 -91222.1933 -91222.1933 0.0000 -4022.3228 -4003.3059 373612.4489 -4022.3228 -4003.3059 LINE MINIMIZER REDUCING GRADIENT FROM 12111.1 TO 12.1111 PRESSURE: 2145 -4188.07 -38.6367 -41.7322 -38.6367 -4170.11 57.1752 -41.7322 57.1752 -3673.26 GPRESSURE: 2145 -4178.4 -41.4183 -39.912 -36.7416 -4162.32 52.2145 -44.3464 57.3578 -3656.89 ENERGY: 2145 3122.6081 3998.9655 5612.2088 12.1993 -108570.3021 4596.7555 0.0000 0.0000 0.0000 -91227.5649 0.0000 -91227.5649 -91227.5649 0.0000 -4010.4786 -3999.2026 373612.4489 -4010.4786 -3999.2026 PRESSURE: 2146 -4177.95 -37.8007 -36.9473 -37.8007 -4163.91 53.5444 -36.9473 53.5444 -3658.18 GPRESSURE: 2146 -4173.84 -41.6119 -37.3136 -37.6395 -4163.99 50.2851 -41.3206 56.198 -3647.53 ENERGY: 2146 3122.0423 4003.8879 5612.1592 12.2096 -108576.6688 4597.7021 0.0000 0.0000 0.0000 -91228.6679 0.0000 -91228.6679 -91228.6679 0.0000 -4000.0120 -3995.1207 373612.4489 -4000.0120 -3995.1207 PRESSURE: 2147 -4162.51 -36.0319 -27.1705 -36.0319 -4155.73 46.4405 -27.1705 46.4405 -3632.07 GPRESSURE: 2147 -4165.51 -41.8899 -31.8541 -39.3289 -4167.45 46.538 -35.0037 53.9758 -3628.81 ENERGY: 2147 3129.6048 4016.5150 5612.1805 12.4758 -108589.5772 4600.5091 0.0000 0.0000 0.0000 -91218.2921 0.0000 -91218.2921 -91218.2921 0.0000 -3983.4381 -3987.2586 373612.4489 -3983.4381 -3987.2586 LINE MINIMIZER BRACKET: DX 0.00061617 0.00123234 DU -1.10299 10.3758 DUDX -5252.39 1602.29 15304.9 PRESSURE: 2148 -4180.18 -38.012 -38.0727 -38.012 -4165.21 54.4174 -38.0727 54.4174 -3661.61 GPRESSURE: 2148 -4174.88 -41.5797 -37.9236 -37.4414 -4163.56 50.7586 -42.0323 56.4904 -3649.74 ENERGY: 2148 3121.9146 4002.6417 5612.1672 12.1998 -108575.1419 4597.4510 0.0000 0.0000 0.0000 -91228.7676 0.0000 -91228.7676 -91228.7676 0.0000 -4002.3340 -3996.0590 373612.4489 -4002.3340 -3996.0590 LINE MINIMIZER BRACKET: DX 0.000470655 0.000145515 DU -1.20277 0.0997771 DUDX -5252.39 -16.2209 1602.29 PRESSURE: 2149 -4179.97 -37.9908 -37.9618 -37.9908 -4165.07 54.3231 -37.9618 54.3231 -3661.25 GPRESSURE: 2149 -4174.79 -41.5831 -37.8643 -37.4605 -4163.6 50.7045 -41.9626 56.454 -3649.5 ENERGY: 2149 3121.9201 4002.7640 5612.1663 12.2005 -108575.2946 4597.4754 0.0000 0.0000 0.0000 -91228.7684 0.0000 -91228.7684 -91228.7684 0.0000 -4002.0984 -3995.9650 373612.4489 -4002.0984 -3995.9650 LINE MINIMIZER BRACKET: DX 1.45515e-05 0.000130964 DU -0.000733383 0.100511 DUDX -16.2209 145.656 1602.29 PRESSURE: 2150 -4180.06 -38.002 -38.0006 -38.002 -4165.13 54.3623 -38.0006 54.3623 -3661.39 GPRESSURE: 2150 -4174.83 -41.5851 -37.8838 -37.4567 -4163.59 50.729 -41.9861 56.4718 -3649.6 TIMING: 2150 CPU: 352.488, 0.16118/step Wall: 352.488, 0.16118/step, 0.0828284 hours remaining, 2588.957031 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 3121.9179 4002.7185 5612.1667 12.2002 -108575.2456 4597.4663 0.0000 0.0000 0.0000 -91228.7761 0.0000 -91228.7761 -91228.7761 0.0000 -4002.1938 -3996.0077 373612.4489 -4002.1938 -3996.0077 LINE MINIMIZER BRACKET: DX 9.14611e-06 5.40541e-06 DU -0.00848582 0.00775244 DUDX -16.2209 85.5212 145.656 PRESSURE: 2151 -4180.06 -38.0047 -38.0024 -38.0047 -4165.14 54.3669 -38.0024 54.3669 -3661.41 GPRESSURE: 2151 -4174.83 -41.5862 -37.8824 -37.4568 -4163.59 50.731 -41.9852 56.4727 -3649.61 ENERGY: 2151 3121.9175 4002.7108 5612.1667 12.2002 -108575.2320 4597.4648 0.0000 0.0000 0.0000 -91228.7720 0.0000 -91228.7720 -91228.7720 0.0000 -4002.2045 -3996.0094 373612.4489 -4002.2045 -3996.0094 LINE MINIMIZER BRACKET: DX 9.14611e-07 5.40541e-06 DU -0.0040831 0.00775244 DUDX 75.3549 85.5212 145.656 PRESSURE: 2152 -4180.06 -38.002 -38.0006 -38.002 -4165.13 54.3623 -38.0006 54.3623 -3661.39 GPRESSURE: 2152 -4174.83 -41.5851 -37.8838 -37.4567 -4163.59 50.729 -41.9861 56.4718 -3649.6 ENERGY: 2152 3121.9179 4002.7185 5612.1667 12.2002 -108575.2456 4597.4663 0.0000 0.0000 0.0000 -91228.7761 0.0000 -91228.7761 -91228.7761 0.0000 -4002.1938 -3996.0077 373612.4489 -4002.1938 -3996.0077 LINE MINIMIZER REDUCING GRADIENT FROM 10708.6 TO 10.7086 PRESSURE: 2153 -4173.25 -37.8298 -38.4853 -37.8298 -4151.41 54.5794 -38.4853 54.5794 -3649.41 GPRESSURE: 2153 -4178.15 -41.3561 -37.7763 -37.5825 -4160.17 51.7834 -40.3396 56.5627 -3648.48 ENERGY: 2153 3117.6222 4006.4514 5612.0286 12.0648 -108580.3064 4598.4079 0.0000 0.0000 0.0000 -91233.7316 0.0000 -91233.7316 -91233.7316 0.0000 -3991.3549 -3995.6019 373612.4489 -3991.3549 -3995.6019 PRESSURE: 2154 -4167.64 -37.6686 -38.9291 -37.6686 -4138.91 54.8426 -38.9291 54.8426 -3638.49 GPRESSURE: 2154 -4181.51 -41.1367 -37.5994 -37.7142 -4156.81 52.8755 -38.616 56.6859 -3647.25 ENERGY: 2154 3115.4258 4010.9780 5611.9368 11.9911 -108585.3800 4599.5994 0.0000 0.0000 0.0000 -91235.4489 0.0000 -91235.4489 -91235.4489 0.0000 -3981.6797 -3995.1883 373612.4489 -3981.6797 -3995.1883 PRESSURE: 2155 -4159.92 -37.3548 -39.6865 -37.3548 -4117.4 55.3189 -39.6865 55.3189 -3620.23 GPRESSURE: 2155 -4188.15 -40.6954 -37.0361 -37.9795 -4150.09 55.0026 -34.9622 56.8367 -3644.8 ENERGY: 2155 3117.3259 4022.4109 5611.8894 12.0292 -108595.5936 4602.7310 0.0000 0.0000 0.0000 -91229.2070 0.0000 -91229.2070 -91229.2070 0.0000 -3965.8494 -3994.3452 373612.4489 -3965.8494 -3994.3452 LINE MINIMIZER BRACKET: DX 0.000610192 0.00122038 DU -1.71736 6.24188 DUDX -5440.62 -177.141 10338.4 PRESSURE: 2156 -4166.63 -37.6546 -39.0141 -37.6546 -4136.56 54.8963 -39.0141 54.8963 -3636.43 GPRESSURE: 2156 -4182.15 -41.1113 -37.5573 -37.7593 -4156.15 53.0943 -38.2646 56.7098 -3646.98 ENERGY: 2156 3115.2383 4011.9785 5611.9240 11.9837 -108586.3844 4599.8676 0.0000 0.0000 0.0000 -91235.3922 0.0000 -91235.3922 -91235.3922 0.0000 -3979.8721 -3995.0906 373612.4489 -3979.8721 -3995.0906 LINE MINIMIZER BRACKET: DX 0.000610192 0.000122038 DU -1.71736 0.056717 DUDX -5440.62 -177.141 875.013 PRESSURE: 2157 -4167.5 -37.6759 -38.9391 -37.6759 -4138.57 54.8558 -38.9391 54.8558 -3638.2 GPRESSURE: 2157 -4181.59 -41.1427 -37.592 -37.7293 -4156.71 52.9113 -38.5663 56.6951 -3647.21 ENERGY: 2157 3115.3950 4011.1141 5611.9349 11.9899 -108585.5145 4599.6358 0.0000 0.0000 0.0000 -91235.4448 0.0000 -91235.4448 -91235.4448 0.0000 -3981.4234 -3995.1707 373612.4489 -3981.4234 -3995.1707 LINE MINIMIZER BRACKET: DX 0.000610192 1.68394e-05 DU -1.71736 0.00412921 DUDX -5440.62 -177.141 -31.9139 PRESSURE: 2158 -4167.64 -37.6686 -38.9291 -37.6686 -4138.91 54.8426 -38.9291 54.8426 -3638.49 GPRESSURE: 2158 -4181.51 -41.1367 -37.5994 -37.7142 -4156.81 52.8755 -38.616 56.6859 -3647.25 ENERGY: 2158 3115.4258 4010.9780 5611.9368 11.9911 -108585.3800 4599.5994 0.0000 0.0000 0.0000 -91235.4489 0.0000 -91235.4489 -91235.4489 0.0000 -3981.6797 -3995.1883 373612.4489 -3981.6797 -3995.1883 LINE MINIMIZER REDUCING GRADIENT FROM 8856.29 TO 8.85629 PRESSURE: 2159 -4168.06 -36.5316 -36.4963 -36.5316 -4143.77 57.0394 -36.4963 57.0394 -3642.8 GPRESSURE: 2159 -4182.67 -39.8406 -35.1524 -36.7829 -4160.82 54.3695 -36.0013 57.3 -3655.49 ENERGY: 2159 3114.3266 4013.2837 5611.8262 11.8675 -108591.7188 4600.9731 0.0000 0.0000 0.0000 -91239.4419 0.0000 -91239.4419 -91239.4419 0.0000 -3984.8756 -3999.6616 373612.4489 -3984.8756 -3999.6616 PRESSURE: 2160 -4169.48 -35.3593 -34.1047 -35.3593 -4149.63 59.2298 -34.1047 59.2298 -3648.13 GPRESSURE: 2160 -4183.95 -38.5174 -32.7168 -35.8291 -4164.98 55.8503 -33.3946 57.9041 -3663.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160 3115.5294 4016.3192 5611.7495 11.7889 -108598.1082 4602.5333 0.0000 0.0000 0.0000 -91240.1880 0.0000 -91240.1880 -91240.1880 0.0000 -3989.0789 -4004.2530 373612.4489 -3989.0789 -4004.2530 PRESSURE: 2161 -4175.19 -32.9894 -29.3527 -32.9894 -4164.48 63.7347 -29.3527 63.7347 -3661.73 GPRESSURE: 2161 -4186.73 -35.8664 -27.8057 -33.9186 -4173.77 58.9548 -28.132 59.2167 -3680.71 ENERGY: 2161 3124.8392 4024.5831 5611.6978 11.7660 -108611.0001 4606.2134 0.0000 0.0000 0.0000 -91231.9008 0.0000 -91231.9008 -91231.9008 0.0000 -4000.4664 -4013.7376 373612.4489 -4000.4664 -4013.7376 LINE MINIMIZER BRACKET: DX 0.000638992 0.00127798 DU -0.746092 8.2872 DUDX -3753.85 1348.75 11555.4 PRESSURE: 2162 -4169 -35.6925 -34.7438 -35.6925 -4147.93 58.6486 -34.7438 58.6486 -3646.61 GPRESSURE: 2162 -4183.6 -38.8899 -33.3704 -36.102 -4163.82 55.4581 -34.0961 57.7484 -3661.6 ENERGY: 2162 3114.9813 4015.4341 5611.7667 11.8055 -108596.3840 4602.0969 0.0000 0.0000 0.0000 -91240.2996 0.0000 -91240.2996 -91240.2996 0.0000 -3987.8465 -4003.0052 373612.4489 -3987.8465 -4003.0052 LINE MINIMIZER BRACKET: DX 0.000467744 0.000171248 DU -0.857698 0.111606 DUDX -3753.85 -18.7691 1348.75 PRESSURE: 2163 -4169.06 -35.6663 -34.6782 -35.6663 -4148.1 58.707 -34.6782 58.707 -3646.78 GPRESSURE: 2163 -4183.65 -38.8596 -33.3039 -36.0814 -4163.94 55.497 -34.0241 57.7645 -3661.84 ENERGY: 2163 3115.0287 4015.5202 5611.7649 11.8037 -108596.5688 4602.1399 0.0000 0.0000 0.0000 -91240.3115 0.0000 -91240.3115 -91240.3115 0.0000 -3987.9795 -4003.1426 373612.4489 -3987.9795 -4003.1426 LINE MINIMIZER BRACKET: DX 1.71248e-05 0.000154123 DU -0.0119107 0.123516 DUDX -18.7691 118.001 1348.75 PRESSURE: 2164 -4169.05 -35.6718 -34.6834 -35.6718 -4148.08 58.6984 -34.6834 58.6984 -3646.76 GPRESSURE: 2164 -4183.64 -38.8656 -33.3092 -36.0863 -4163.92 55.4904 -34.03 57.7602 -3661.82 ENERGY: 2164 3115.0238 4015.5116 5611.7650 11.8039 -108596.5481 4602.1356 0.0000 0.0000 0.0000 -91240.3082 0.0000 -91240.3082 -91240.3082 0.0000 -3987.9639 -4003.1267 373612.4489 -3987.9639 -4003.1267 LINE MINIMIZER BRACKET: DX 1.71248e-06 0.000154123 DU -0.00329299 0.123516 DUDX 104.311 118.001 1348.75 PRESSURE: 2165 -4169.06 -35.6663 -34.6782 -35.6663 -4148.1 58.707 -34.6782 58.707 -3646.78 GPRESSURE: 2165 -4183.65 -38.8596 -33.3039 -36.0814 -4163.94 55.497 -34.0241 57.7645 -3661.84 ENERGY: 2165 3115.0287 4015.5202 5611.7649 11.8037 -108596.5688 4602.1399 0.0000 0.0000 0.0000 -91240.3115 0.0000 -91240.3115 -91240.3115 0.0000 -3987.9795 -4003.1426 373612.4489 -3987.9795 -4003.1426 LINE MINIMIZER REDUCING GRADIENT FROM 9639.37 TO 9.63937 PRESSURE: 2166 -4178.31 -34.3177 -35.4252 -34.3177 -4154.95 56.5401 -35.4252 56.5401 -3646.96 GPRESSURE: 2166 -4188.46 -37.3763 -35.5157 -35.461 -4165.58 52.6737 -36.8865 55.3058 -3661.35 ENERGY: 2166 3114.9984 4016.3654 5611.6488 11.7647 -108602.6450 4603.5537 0.0000 0.0000 0.0000 -91244.3141 0.0000 -91244.3141 -91244.3141 0.0000 -3993.4039 -4005.1302 373612.4489 -3993.4039 -4005.1302 PRESSURE: 2167 -4188.6 -32.9679 -36.2108 -32.9679 -4162.83 54.3395 -36.2108 54.3395 -3648.14 GPRESSURE: 2167 -4193.41 -35.8913 -37.7509 -34.8441 -4167.37 49.7913 -39.7667 52.7904 -3661 ENERGY: 2167 3116.8788 4017.9741 5611.5739 11.7921 -108608.7997 4605.1496 0.0000 0.0000 0.0000 -91245.4311 0.0000 -91245.4311 -91245.4311 0.0000 -3999.8570 -4007.2620 373612.4489 -3999.8570 -4007.2620 PRESSURE: 2168 -4212.16 -30.2473 -37.6283 -30.2473 -4181.62 49.9311 -37.6283 49.9311 -3653.28 GPRESSURE: 2168 -4203.62 -32.9067 -41.9758 -33.6077 -4171.33 43.9228 -45.2946 47.6817 -3660.48 ENERGY: 2168 3126.3759 4023.4819 5611.5489 12.0430 -108621.1869 4608.8882 0.0000 0.0000 0.0000 -91238.8491 0.0000 -91238.8491 -91238.8491 0.0000 -4015.6867 -4011.8100 373612.4489 -4015.6867 -4011.8100 LINE MINIMIZER BRACKET: DX 0.000569591 0.00113918 DU -1.11708 6.58203 DUDX -4497.19 645.638 10935.9 PRESSURE: 2169 -4187.26 -33.1455 -36.1103 -33.1455 -4161.79 54.6041 -36.1103 54.6041 -3647.93 GPRESSURE: 2169 -4192.79 -36.0853 -37.4721 -34.9293 -4167.14 50.1424 -39.4069 53.0953 -3661.02 ENERGY: 2169 3116.5423 4017.7335 5611.5809 11.7851 -108608.0250 4604.9421 0.0000 0.0000 0.0000 -91245.4411 0.0000 -91245.4411 -91245.4411 0.0000 -3998.9936 -4006.9823 373612.4489 -3998.9936 -4006.9823 LINE MINIMIZER BRACKET: DX 0.000499056 7.05357e-05 DU -1.12705 0.00997234 DUDX -4497.19 8.75898 645.638 LINE MINIMIZER REDUCING GRADIENT FROM 9168.32 TO 9.16832 PRESSURE: 2170 -4190.22 -34.2862 -35.1134 -34.2862 -4162.47 50.79 -35.1134 50.79 -3657.37 GPRESSURE: 2170 -4191.92 -36.5497 -36.8151 -35.5275 -4165.85 48.6291 -39.42 51.33 -3665.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2170 3115.9315 4015.9382 5611.4823 11.8775 -108610.8976 4606.1959 0.0000 0.0000 0.0000 -91249.4722 0.0000 -91249.4722 -91249.4722 0.0000 -4003.3552 -4007.8999 373612.4489 -4003.3552 -4007.8999 PRESSURE: 2171 -4194.13 -35.4441 -34.1742 -35.4441 -4164.01 46.9616 -34.1742 46.9616 -3667.72 GPRESSURE: 2171 -4191.19 -37.0275 -36.1961 -36.134 -4164.65 47.0931 -39.4736 49.538 -3670.93 ENERGY: 2171 3116.9082 4014.7072 5611.4271 12.0209 -108613.8425 4607.6094 0.0000 0.0000 0.0000 -91251.1696 0.0000 -91251.1696 -91251.1696 0.0000 -4008.6206 -4008.9225 373612.4489 -4008.6206 -4008.9225 PRESSURE: 2172 -4204.38 -37.7432 -32.3267 -37.7432 -4169.6 39.36 -32.3267 39.36 -3690.82 GPRESSURE: 2172 -4189.75 -37.936 -34.9319 -37.3032 -4162.37 44.0316 -39.555 45.9843 -3680.94 ENERGY: 2172 3123.6319 4013.9386 5611.4482 12.4604 -108619.6943 4610.9161 0.0000 0.0000 0.0000 -91247.2990 0.0000 -91247.2990 -91247.2990 0.0000 -4021.5992 -4011.0187 373612.4489 -4021.5992 -4011.0187 LINE MINIMIZER BRACKET: DX 0.000569904 0.00113981 DU -1.69741 3.87053 DUDX -4999.74 -826.664 7532.14 PRESSURE: 2173 -4195.01 -35.6718 -34.01 -35.6718 -4164.43 46.2194 -34.01 46.2194 -3669.9 GPRESSURE: 2173 -4191.05 -37.1167 -36.0929 -36.2515 -4164.42 46.8066 -39.5072 49.2025 -3671.95 ENERGY: 2173 3117.2943 4014.5288 5611.4214 12.0557 -108614.4400 4607.9112 0.0000 0.0000 0.0000 -91251.2287 0.0000 -91251.2287 -91251.2287 0.0000 -4009.7821 -4009.1402 373612.4489 -4009.7821 -4009.1402 LINE MINIMIZER BRACKET: DX 0.000113981 0.00102583 DU -0.0591731 3.92971 DUDX -826.664 8.33954 7532.14 LINE MINIMIZER REDUCING GRADIENT FROM 10192.4 TO 10.1924 PRESSURE: 2174 -4192.75 -38.2223 -36.6687 -38.2223 -4164.32 49.5785 -36.6687 49.5785 -3670.79 GPRESSURE: 2174 -4188.46 -38.5299 -37.7965 -37.4499 -4164.67 51.1919 -41.3236 53.3782 -3670.57 ENERGY: 2174 3117.2335 4010.7466 5611.2980 12.1105 -108615.9629 4609.3699 0.0000 0.0000 0.0000 -91255.2045 0.0000 -91255.2045 -91255.2045 0.0000 -4009.2860 -4007.8981 373612.4489 -4009.2860 -4007.8981 PRESSURE: 2175 -4191.5 -40.8296 -39.2601 -40.8296 -4165.2 52.952 -39.2601 52.952 -3672.58 GPRESSURE: 2175 -4186.02 -40.0112 -39.4064 -38.71 -4165.07 55.606 -43.0503 57.5845 -3669.23 ENERGY: 2175 3118.8674 4007.6184 5611.2108 12.2071 -108617.5572 4610.9962 0.0000 0.0000 0.0000 -91256.6572 0.0000 -91256.6572 -91256.6572 0.0000 -4009.7595 -4006.7755 373612.4489 -4009.7595 -4006.7755 PRESSURE: 2176 -4191.81 -45.9915 -44.4387 -45.9915 -4169.64 59.7266 -44.4387 59.7266 -3679.04 GPRESSURE: 2176 -4181.39 -42.924 -42.546 -41.2049 -4165.99 64.4999 -46.416 66.0495 -3666.9 ENERGY: 2176 3127.2236 4003.3213 5611.1447 12.5255 -108620.8439 4614.7526 0.0000 0.0000 0.0000 -91251.8762 0.0000 -91251.8762 -91251.8762 0.0000 -4013.4957 -4004.7570 373612.4489 -4013.4957 -4004.7570 LINE MINIMIZER BRACKET: DX 0.000520363 0.00104073 DU -1.45274 4.78106 DUDX -5250.72 -308.055 9580.37 PRESSURE: 2177 -4191.36 -41.3467 -39.7763 -41.3467 -4165.49 53.6165 -39.7763 53.6165 -3673.04 GPRESSURE: 2177 -4185.55 -40.3013 -39.7254 -38.9576 -4165.16 56.4793 -43.3903 58.4145 -3668.97 ENERGY: 2177 3119.3976 4007.0712 5611.1977 12.2315 -108617.8798 4611.3416 0.0000 0.0000 0.0000 -91256.6402 0.0000 -91256.6402 -91256.6402 0.0000 -4009.9656 -4006.5596 373612.4489 -4009.9656 -4006.5596 LINE MINIMIZER BRACKET: DX 0.000520363 0.000104073 DU -1.45274 0.0170007 DUDX -5250.72 -308.055 680.551 PRESSURE: 2178 -4191.44 -41.004 -39.4367 -41.004 -4165.3 53.1569 -39.4367 53.1569 -3672.72 GPRESSURE: 2178 -4185.86 -40.1114 -39.5183 -38.7954 -4165.1 55.8787 -43.1691 57.8443 -3669.14 ENERGY: 2178 3119.0331 4007.4367 5611.2064 12.2149 -108617.6596 4611.1084 0.0000 0.0000 0.0000 -91256.6601 0.0000 -91256.6601 -91256.6601 0.0000 -4009.8199 -4006.7015 373612.4489 -4009.8199 -4006.7015 LINE MINIMIZER BRACKET: DX 3.40045e-05 7.00681e-05 DU -0.0028936 0.0198943 DUDX -308.055 14.9363 680.551 PRESSURE: 2179 -4191.45 -40.99 -39.4203 -40.99 -4165.28 53.1348 -39.4203 53.1348 -3672.71 GPRESSURE: 2179 -4185.88 -40.1048 -39.5086 -38.7907 -4165.1 55.8496 -43.1588 57.817 -3669.15 ENERGY: 2179 3119.0162 4007.4548 5611.2068 12.2141 -108617.6462 4611.0971 0.0000 0.0000 0.0000 -91256.6571 0.0000 -91256.6571 -91256.6571 0.0000 -4009.8104 -4006.7059 373612.4489 -4009.8104 -4006.7059 LINE MINIMIZER BRACKET: DX 3.40045e-06 7.00681e-05 DU -0.00296921 0.0198943 DUDX -17.3556 14.9363 680.551 PRESSURE: 2180 -4191.44 -41.0023 -39.435 -41.0023 -4165.29 53.1547 -39.435 53.1547 -3672.72 GPRESSURE: 2180 -4185.86 -40.1104 -39.5173 -38.7946 -4165.1 55.8758 -43.168 57.8416 -3669.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2180 3119.0314 4007.4385 5611.2064 12.2148 -108617.6585 4611.1072 0.0000 0.0000 0.0000 -91256.6601 0.0000 -91256.6601 -91256.6601 0.0000 -4009.8192 -4006.7023 373612.4489 -4009.8192 -4006.7023 LINE MINIMIZER BRACKET: DX 3.40045e-07 7.00681e-05 DU -4.3168e-05 0.0198943 DUDX 11.7064 14.9363 680.551 PRESSURE: 2181 -4191.44 -41.004 -39.4367 -41.004 -4165.3 53.1569 -39.4367 53.1569 -3672.72 GPRESSURE: 2181 -4185.86 -40.1114 -39.5183 -38.7954 -4165.1 55.8787 -43.1691 57.8443 -3669.14 ENERGY: 2181 3119.0331 4007.4367 5611.2064 12.2149 -108617.6596 4611.1084 0.0000 0.0000 0.0000 -91256.6601 0.0000 -91256.6601 -91256.6601 0.0000 -4009.8199 -4006.7015 373612.4489 -4009.8199 -4006.7015 LINE MINIMIZER REDUCING GRADIENT FROM 8411 TO 8.411 PRESSURE: 2182 -4192.75 -43.3704 -39.2746 -43.3704 -4167.41 52.7039 -39.2746 52.7039 -3669.45 GPRESSURE: 2182 -4185.08 -40.5639 -38.4796 -39.7527 -4164.23 52.8292 -41.0495 55.4977 -3665.24 ENERGY: 2182 3120.0059 4004.5515 5611.0770 12.1334 -108621.0796 4613.0952 0.0000 0.0000 0.0000 -91260.2167 0.0000 -91260.2167 -91260.2167 0.0000 -4009.8694 -4004.8527 373612.4489 -4009.8694 -4004.8527 PRESSURE: 2183 -4194.82 -45.741 -39.1085 -45.741 -4170.35 52.2885 -39.1085 52.2885 -3666.87 GPRESSURE: 2183 -4184.36 -41.0067 -37.4295 -40.7076 -4163.49 49.8164 -38.9156 53.193 -3661.35 ENERGY: 2183 3122.5843 4002.1474 5610.9801 12.1098 -108624.5085 4615.2141 0.0000 0.0000 0.0000 -91261.4730 0.0000 -91261.4730 -91261.4730 0.0000 -4010.6799 -4003.0672 373612.4489 -4010.6799 -4003.0672 PRESSURE: 2184 -4201.25 -50.6353 -38.774 -50.6353 -4178.54 51.5437 -38.774 51.5437 -3663.86 GPRESSURE: 2184 -4183.13 -42.0147 -35.2983 -42.727 -4162.22 43.8956 -34.616 48.6856 -3653.63 ENERGY: 2184 3132.5631 3998.7825 5610.8827 12.2346 -108631.3631 4619.8493 0.0000 0.0000 0.0000 -91257.0508 0.0000 -91257.0508 -91257.0508 0.0000 -4014.5527 -3999.6609 373612.4489 -4014.5527 -3999.6609 LINE MINIMIZER BRACKET: DX 0.000555283 0.00111057 DU -1.2563 4.42213 DUDX -4282.47 -152.48 8113.29 PRESSURE: 2185 -4195.32 -46.2242 -39.0822 -46.2242 -4171.04 52.215 -39.0822 52.215 -3666.44 GPRESSURE: 2185 -4184.22 -41.1048 -37.2238 -40.9055 -4163.36 49.2239 -38.4938 52.7434 -3660.57 ENERGY: 2185 3123.2928 4001.7243 5610.9646 12.1119 -108625.1954 4615.6537 0.0000 0.0000 0.0000 -91261.4481 0.0000 -91261.4481 -91261.4481 0.0000 -4010.9335 -4002.7176 373612.4489 -4010.9335 -4002.7176 LINE MINIMIZER BRACKET: DX 0.000555283 0.000111057 DU -1.2563 0.024839 DUDX -4282.47 -152.48 673.709 PRESSURE: 2186 -4194.93 -45.8348 -39.1061 -45.8348 -4170.49 52.2699 -39.1061 52.2699 -3666.79 GPRESSURE: 2186 -4184.34 -41.0226 -37.3906 -40.7435 -4163.46 49.6927 -38.833 53.0981 -3661.2 ENERGY: 2186 3122.7227 4002.0600 5610.9768 12.1100 -108624.6538 4615.3028 0.0000 0.0000 0.0000 -91261.4814 0.0000 -91261.4814 -91261.4814 0.0000 -4010.7351 -4003.0024 373612.4489 -4010.7351 -4003.0024 LINE MINIMIZER BRACKET: DX 2.251e-05 8.85465e-05 DU -0.00843562 0.0332746 DUDX -152.48 14.9701 673.709 PRESSURE: 2187 -4194.91 -45.8264 -39.1055 -45.8264 -4170.48 52.2703 -39.1055 52.2703 -3666.8 GPRESSURE: 2187 -4184.34 -41.0218 -37.3934 -40.7411 -4163.47 49.7037 -38.8403 53.1063 -3661.22 ENERGY: 2187 3122.7088 4002.0687 5610.9771 12.1100 -108624.6399 4615.2939 0.0000 0.0000 0.0000 -91261.4814 0.0000 -91261.4814 -91261.4814 0.0000 -4010.7303 -4003.0096 373612.4489 -4010.7303 -4003.0096 LINE MINIMIZER BRACKET: DX 2.0259e-05 2.251e-06 DU -0.00846505 2.94315e-05 DUDX -152.48 -1.77906 14.9701 LINE MINIMIZER REDUCING GRADIENT FROM 9319.74 TO 9.31974 PRESSURE: 2188 -4191.34 -44.8488 -38.6087 -44.8488 -4167.91 52.7432 -38.6087 52.7432 -3669.75 GPRESSURE: 2188 -4179.53 -40.3311 -37.4106 -40.9358 -4157.79 50.5474 -37.9728 53.9722 -3662.49 ENERGY: 2188 3123.4093 3999.8882 5610.8662 12.0006 -108628.5255 4617.2321 0.0000 0.0000 0.0000 -91265.1291 0.0000 -91265.1291 -91265.1291 0.0000 -4009.6658 -3999.9339 373612.4489 -4009.6658 -3999.9339 PRESSURE: 2189 -4188.47 -43.911 -38.1424 -43.911 -4166.25 53.2034 -38.1424 53.2034 -3673.42 GPRESSURE: 2189 -4174.72 -39.6723 -37.4465 -41.1663 -4152.3 51.4045 -37.1205 54.8432 -3663.82 ENERGY: 2189 3125.5598 3998.1664 5610.7902 11.9443 -108632.4321 4619.3010 0.0000 0.0000 0.0000 -91266.6705 0.0000 -91266.6705 -91266.6705 0.0000 -4009.3822 -3996.9467 373612.4489 -4009.3822 -3996.9467 PRESSURE: 2190 -4185.34 -42.1891 -37.2373 -42.1891 -4165.21 54.1411 -37.2373 54.1411 -3682.91 GPRESSURE: 2190 -4165.64 -38.4883 -37.5009 -41.743 -4141.48 53.1958 -35.3979 56.6717 -3666.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2190 3134.2141 3996.0979 5610.7423 11.9929 -108640.3052 4623.8314 0.0000 0.0000 0.0000 -91263.4265 0.0000 -91263.4265 -91263.4265 0.0000 -4011.1552 -3991.2403 373612.4489 -4011.1552 -3991.2403 LINE MINIMIZER BRACKET: DX 0.000505211 0.00101042 DU -1.54144 3.244 DUDX -5142.27 -963.012 7404.09 PRESSURE: 2191 -4187.92 -43.6783 -38.0629 -43.6783 -4165.93 53.3185 -38.0629 53.3185 -3674.36 GPRESSURE: 2191 -4173.63 -39.5032 -37.4791 -41.2016 -4151 51.6134 -36.9482 55.0581 -3664.11 ENERGY: 2191 3126.2619 3997.8342 5610.7776 11.9389 -108633.3138 4619.7969 0.0000 0.0000 0.0000 -91266.7043 0.0000 -91266.7043 -91266.7043 0.0000 -4009.4043 -3996.2475 373612.4489 -4009.4043 -3996.2475 LINE MINIMIZER BRACKET: DX 0.000116573 0.000893848 DU -0.0338204 3.27782 DUDX -963.012 1.77062 7404.09 LINE MINIMIZER REDUCING GRADIENT FROM 11093.2 TO 11.0932 PRESSURE: 2192 -4182.8 -43.559 -38.7774 -43.559 -4163.66 53.2422 -38.7774 53.2422 -3668.82 GPRESSURE: 2192 -4170.76 -40.4264 -38.7043 -42.8978 -4149.52 52.8994 -38.2061 55.8408 -3659.56 ENERGY: 2192 3125.9366 3996.6276 5610.6370 11.8554 -108637.8656 4622.0913 0.0000 0.0000 0.0000 -91270.7176 0.0000 -91270.7176 -91270.7176 0.0000 -4005.0914 -3993.2782 373612.4489 -4005.0914 -3993.2782 PRESSURE: 2193 -4178.55 -43.4617 -39.4083 -43.4617 -4162.29 53.1334 -39.4083 53.1334 -3664.09 GPRESSURE: 2193 -4167.93 -41.362 -39.8448 -44.6128 -4148.08 54.1628 -39.3809 56.5851 -3655.03 ENERGY: 2193 3127.0480 3995.8993 5610.5184 11.7956 -108642.4263 4624.5260 0.0000 0.0000 0.0000 -91272.6391 0.0000 -91272.6391 -91272.6391 0.0000 -4001.6440 -3990.3477 373612.4489 -4001.6440 -3990.3477 PRESSURE: 2194 -4172.75 -43.3947 -40.639 -43.3947 -4162.41 52.9122 -40.639 52.9122 -3657.29 GPRESSURE: 2194 -4162.5 -43.325 -42.0931 -48.1409 -4145.49 56.6901 -41.7013 58.0689 -3646.24 ENERGY: 2194 3133.5836 3995.8777 5610.3459 11.7470 -108651.7091 4629.8181 0.0000 0.0000 0.0000 -91270.3368 0.0000 -91270.3368 -91270.3368 0.0000 -3997.4838 -3984.7412 373612.4489 -3997.4838 -3984.7412 LINE MINIMIZER BRACKET: DX 0.00045439 0.000908779 DU -1.92147 2.30229 DUDX -6517.11 -1938.84 7227.49 PRESSURE: 2195 -4177.04 -43.4069 -39.7282 -43.4069 -4161.95 53.07 -39.7282 53.07 -3662.35 GPRESSURE: 2195 -4166.78 -41.7518 -40.3855 -45.3399 -4147.44 54.695 -39.9373 56.8895 -3653.13 ENERGY: 2195 3127.9763 3995.7322 5610.4737 11.7770 -108644.4338 4625.6252 0.0000 0.0000 0.0000 -91272.8494 0.0000 -91272.8494 -91272.8494 0.0000 -4000.4469 -3989.1174 373612.4489 -4000.4469 -3989.1174 LINE MINIMIZER BRACKET: DX 0.000196991 0.000711788 DU -0.210351 2.51264 DUDX -1938.84 46.5324 7227.49 PRESSURE: 2196 -4177.2 -43.4189 -39.7026 -43.4189 -4161.98 53.0833 -39.7026 53.0833 -3662.54 GPRESSURE: 2196 -4166.91 -41.719 -40.3379 -45.2731 -4147.51 54.6489 -39.8883 56.8668 -3653.34 ENERGY: 2196 3127.8713 3995.7448 5610.4780 11.7787 -108644.2448 4625.5140 0.0000 0.0000 0.0000 -91272.8579 0.0000 -91272.8579 -91272.8579 0.0000 -4000.5716 -3989.2523 373612.4489 -4000.5716 -3989.2523 LINE MINIMIZER BRACKET: DX 0.000177292 1.96991e-05 DU -0.218831 0.00848001 DUDX -1938.84 -151.957 46.5324 PRESSURE: 2197 -4177.18 -43.4175 -39.7047 -43.4175 -4161.97 53.0836 -39.7047 53.0836 -3662.51 GPRESSURE: 2197 -4166.89 -41.7234 -40.3427 -45.2821 -4147.5 54.6574 -39.8936 56.8714 -3653.31 ENERGY: 2197 3127.8849 3995.7431 5610.4774 11.7784 -108644.2684 4625.5285 0.0000 0.0000 0.0000 -91272.8560 0.0000 -91272.8560 -91272.8560 0.0000 -4000.5541 -3989.2336 373612.4489 -4000.5541 -3989.2336 LINE MINIMIZER BRACKET: DX 0.000177292 2.56975e-06 DU -0.218831 0.00190975 DUDX -1938.84 -151.957 -126.051 PRESSURE: 2198 -4177.2 -43.4189 -39.7026 -43.4189 -4161.98 53.0833 -39.7026 53.0833 -3662.54 GPRESSURE: 2198 -4166.91 -41.719 -40.3379 -45.2731 -4147.51 54.6489 -39.8883 56.8668 -3653.34 ENERGY: 2198 3127.8713 3995.7448 5610.4780 11.7787 -108644.2448 4625.5140 0.0000 0.0000 0.0000 -91272.8579 0.0000 -91272.8579 -91272.8579 0.0000 -4000.5716 -3989.2523 373612.4489 -4000.5716 -3989.2523 LINE MINIMIZER REDUCING GRADIENT FROM 9599.5 TO 9.5995 PRESSURE: 2199 -4171.75 -41.743 -38.7788 -41.743 -4157.2 52.4368 -38.7788 52.4368 -3656.86 GPRESSURE: 2199 -4166.13 -40.5923 -38.9113 -44.1144 -4146.88 50.1319 -38.5704 53.4344 -3650.1 ENERGY: 2199 3125.8259 3996.2929 5610.2578 11.7420 -108648.4243 4627.6764 0.0000 0.0000 0.0000 -91276.6294 0.0000 -91276.6294 -91276.6294 0.0000 -3995.2710 -3987.7031 373612.4489 -3995.2710 -3987.7031 PRESSURE: 2200 -4167.02 -40.0154 -37.8831 -40.0154 -4153.12 51.7476 -37.8831 51.7476 -3651.84 GPRESSURE: 2200 -4165.36 -39.4128 -37.5113 -42.9208 -4146.22 45.584 -37.2706 49.9706 -3646.85 TIMING: 2200 CPU: 360.408, 0.158405/step Wall: 360.408, 0.158405/step, 0.0792023 hours remaining, 2589.269531 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 3124.9909 3997.2811 5610.0679 11.7516 -108652.5560 4629.9455 0.0000 0.0000 0.0000 -91278.5191 0.0000 -91278.5191 -91278.5191 0.0000 -3990.6604 -3986.1476 373612.4489 -3990.6604 -3986.1476 PRESSURE: 2201 -4160.08 -36.6472 -36.143 -36.6472 -4147.41 50.4435 -36.143 50.4435 -3643.9 GPRESSURE: 2201 -4164.28 -37.1526 -34.746 -40.6401 -4145.17 36.6058 -34.7123 43.1687 -3640.49 ENERGY: 2201 3126.9509 4000.5789 5609.7788 11.9111 -108660.9560 4634.8059 0.0000 0.0000 0.0000 -91276.9304 0.0000 -91276.9304 -91276.9304 0.0000 -3983.7968 -3983.3125 373612.4489 -3983.7968 -3983.3125 LINE MINIMIZER BRACKET: DX 0.000482235 0.000964471 DU -1.88972 1.58867 DUDX -5837.2 -2073.39 5458.04 PRESSURE: 2202 -4164.75 -39.0923 -37.4226 -39.0923 -4151.17 51.4024 -37.4226 51.4024 -3649.38 GPRESSURE: 2202 -4165.01 -38.797 -36.7663 -42.2954 -4145.87 43.0947 -36.5848 48.0864 -3645.1 ENERGY: 2202 3125.0506 3998.0228 5609.9752 11.7772 -108654.8791 4631.2565 0.0000 0.0000 0.0000 -91278.7968 0.0000 -91278.7968 -91278.7968 0.0000 -3988.4330 -3985.3234 373612.4489 -3988.4330 -3985.3234 LINE MINIMIZER BRACKET: DX 0.000268738 0.000695732 DU -0.2777 1.86637 DUDX -2073.39 24.1912 5458.04 PRESSURE: 2203 -4164.97 -39.1795 -37.4716 -39.1795 -4151.37 51.4443 -37.4716 51.4443 -3649.62 GPRESSURE: 2203 -4165.05 -38.853 -36.8442 -42.3517 -4145.92 43.3504 -36.6561 48.2817 -3645.28 ENERGY: 2203 3125.0277 3997.9425 5609.9841 11.7740 -108654.6559 4631.1239 0.0000 0.0000 0.0000 -91278.8037 0.0000 -91278.8037 -91278.8037 0.0000 -3988.6548 -3985.4147 373612.4489 -3988.6548 -3985.4147 LINE MINIMIZER BRACKET: DX 0.000241864 2.68738e-05 DU -0.284656 0.0069561 DUDX -2073.39 -185.608 24.1912 PRESSURE: 2204 -4164.93 -39.1632 -37.4614 -39.1632 -4151.33 51.4362 -37.4614 51.4362 -3649.57 GPRESSURE: 2204 -4165.04 -38.8432 -36.8281 -42.342 -4145.9 43.2977 -36.6411 48.2412 -3645.24 ENERGY: 2204 3125.0322 3997.9592 5609.9822 11.7746 -108654.7031 4631.1516 0.0000 0.0000 0.0000 -91278.8033 0.0000 -91278.8033 -91278.8033 0.0000 -3988.6089 -3985.3964 373612.4489 -3988.6089 -3985.3964 LINE MINIMIZER BRACKET: DX 0.000241864 5.61141e-06 DU -0.284656 0.000413726 DUDX -2073.39 -185.608 -141.803 PRESSURE: 2205 -4164.97 -39.1795 -37.4716 -39.1795 -4151.37 51.4443 -37.4716 51.4443 -3649.62 GPRESSURE: 2205 -4165.05 -38.853 -36.8442 -42.3517 -4145.92 43.3504 -36.6561 48.2817 -3645.28 ENERGY: 2205 3125.0277 3997.9425 5609.9841 11.7740 -108654.6559 4631.1239 0.0000 0.0000 0.0000 -91278.8037 0.0000 -91278.8037 -91278.8037 0.0000 -3988.6548 -3985.4147 373612.4489 -3988.6548 -3985.4147 LINE MINIMIZER REDUCING GRADIENT FROM 8299.05 TO 8.29905 PRESSURE: 2206 -4164.54 -37.7664 -37.7358 -37.7664 -4152.41 53.1116 -37.7358 53.1116 -3652.45 GPRESSURE: 2206 -4167.02 -38.5475 -36.7129 -42.0506 -4148.46 45.1855 -37.2615 50.9723 -3649.41 ENERGY: 2206 3123.5378 4000.2571 5609.8087 11.8674 -108660.6380 4633.1098 0.0000 0.0000 0.0000 -91282.0572 0.0000 -91282.0572 -91282.0572 0.0000 -3989.7962 -3988.2980 373612.4489 -3989.7962 -3988.2980 PRESSURE: 2207 -4164.76 -36.2612 -37.9634 -36.2612 -4154.22 54.7616 -37.9634 54.7616 -3656.13 GPRESSURE: 2207 -4169.08 -38.1398 -36.5427 -41.6398 -4151.17 46.997 -37.8265 53.6383 -3653.85 ENERGY: 2207 3123.1507 4003.0203 5609.6626 12.0144 -108666.7469 4635.1757 0.0000 0.0000 0.0000 -91283.7233 0.0000 -91283.7233 -91283.7233 0.0000 -3991.7021 -3991.3684 373612.4489 -3991.7021 -3991.3684 PRESSURE: 2208 -4166.96 -33.4296 -38.5452 -33.4296 -4159.82 58.1361 -38.5452 58.1361 -3665.27 GPRESSURE: 2208 -4173.26 -37.4552 -36.3242 -40.9422 -4156.76 50.6652 -39.0768 59.0345 -3662.86 ENERGY: 2208 3125.6844 4009.8924 5609.4613 12.4706 -108678.9046 4639.5492 0.0000 0.0000 0.0000 -91281.8466 0.0000 -91281.8466 -91281.8466 0.0000 -3997.3496 -3997.6263 373612.4489 -3997.3496 -3997.6263 LINE MINIMIZER BRACKET: DX 0.000499789 0.000999577 DU -1.66609 1.87669 DUDX -4911.94 -1522.77 5265.75 PRESSURE: 2209 -4165.02 -35.6274 -38.1302 -35.6274 -4155.27 55.5251 -38.1302 55.5251 -3657.93 GPRESSURE: 2209 -4169.99 -37.9915 -36.5326 -41.4886 -4152.43 47.8274 -38.1425 54.8565 -3655.81 ENERGY: 2209 3123.3349 4004.4032 5609.6068 12.0977 -108669.4641 4636.1269 0.0000 0.0000 0.0000 -91283.8947 0.0000 -91283.8947 -91283.8947 0.0000 -3992.7417 -3992.7435 373612.4489 -3992.7417 -3992.7435 LINE MINIMIZER BRACKET: DX 0.000223825 0.000775752 DU -0.171387 2.04808 DUDX -1522.77 -3.73895 5265.75 LINE MINIMIZER REDUCING GRADIENT FROM 9395.4 TO 9.3954 PRESSURE: 2210 -4166.36 -37.067 -37.6956 -37.067 -4153.45 53.4933 -37.6956 53.4933 -3655.6 GPRESSURE: 2210 -4168.92 -39.001 -35.5505 -42.1742 -4150.74 48.4016 -38.3979 55.6191 -3655.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2210 3122.4022 4007.1235 5609.4412 12.1547 -108676.0173 4637.6452 0.0000 0.0000 0.0000 -91287.2505 0.0000 -91287.2505 -91287.2505 0.0000 -3991.8056 -3991.5685 373612.4489 -3991.8056 -3991.5685 PRESSURE: 2211 -4168.38 -38.6046 -37.283 -38.6046 -4152.52 51.4454 -37.283 51.4454 -3653.9 GPRESSURE: 2211 -4167.88 -40.087 -34.59 -42.9464 -4149.26 48.964 -38.6837 56.3645 -3654.34 ENERGY: 2211 3122.6246 4010.3145 5609.2923 12.2269 -108682.6127 4639.2457 0.0000 0.0000 0.0000 -91288.9088 0.0000 -91288.9088 -91288.9088 0.0000 -3991.5989 -3990.4917 373612.4489 -3991.5989 -3990.4917 PRESSURE: 2212 -4174.62 -41.7569 -36.4064 -41.7569 -4152.84 47.2957 -36.4064 47.2957 -3652.48 GPRESSURE: 2212 -4166.08 -42.2899 -32.6405 -44.5096 -4146.54 50.0588 -39.2136 57.8283 -3653.13 ENERGY: 2212 3126.5357 4018.1112 5609.0451 12.4161 -108695.8760 4642.6964 0.0000 0.0000 0.0000 -91287.0714 0.0000 -91287.0714 -91287.0714 0.0000 -3993.3137 -3988.5839 373612.4489 -3993.3137 -3988.5839 LINE MINIMIZER BRACKET: DX 0.000450084 0.000900167 DU -1.65832 1.83745 DUDX -5586.12 -1773.38 5865.13 PRESSURE: 2213 -4169.58 -39.3104 -37.088 -39.3104 -4152.37 50.4589 -37.088 50.4589 -3653.39 GPRESSURE: 2213 -4167.44 -40.5778 -34.1449 -43.2897 -4148.64 49.1961 -38.8142 56.6815 -3654.08 ENERGY: 2213 3123.1213 4011.9585 5609.2288 12.2655 -108685.7215 4640.0179 0.0000 0.0000 0.0000 -91289.1294 0.0000 -91289.1294 -91289.1294 0.0000 -3991.7801 -3990.0544 373612.4489 -3991.7801 -3990.0544 LINE MINIMIZER BRACKET: DX 0.00020924 0.000690927 DU -0.220626 2.05807 DUDX -1773.38 0.341926 5865.13 LINE MINIMIZER REDUCING GRADIENT FROM 11173.6 TO 11.1736 PRESSURE: 2214 -4170.8 -38.7557 -36.5786 -38.7557 -4154.88 50.1824 -36.5786 50.1824 -3656.15 GPRESSURE: 2214 -4168.51 -40.9764 -33.1516 -43.4142 -4153.98 48.9188 -39.2863 56.1575 -3657 ENERGY: 2214 3121.5802 4013.9942 5609.1362 12.1880 -108691.3370 4641.6041 0.0000 0.0000 0.0000 -91292.8343 0.0000 -91292.8343 -91292.8343 0.0000 -3993.9468 -3993.1599 373612.4489 -3993.9468 -3993.1599 PRESSURE: 2215 -4172.93 -38.1785 -35.9974 -38.1785 -4158.26 49.8582 -35.9974 49.8582 -3659.7 GPRESSURE: 2215 -4169.72 -41.3444 -32.0817 -43.5077 -4159.37 48.5974 -39.6786 55.592 -3659.98 ENERGY: 2215 3121.1726 4016.4255 5609.0662 12.1438 -108697.0117 4643.2871 0.0000 0.0000 0.0000 -91294.9165 0.0000 -91294.9165 -91294.9165 0.0000 -3996.9616 -3996.3548 373612.4489 -3996.9616 -3996.3548 PRESSURE: 2216 -4179.62 -37.1186 -34.9986 -37.1186 -4167.55 49.2278 -34.9986 49.2278 -3669.11 GPRESSURE: 2216 -4172.32 -42.1606 -30.0899 -43.7611 -4170.32 47.9935 -40.6153 54.5082 -3666.12 ENERGY: 2216 3123.7612 4022.4745 5608.9940 12.1550 -108708.4404 4646.9490 0.0000 0.0000 0.0000 -91294.1067 0.0000 -91294.1067 -91294.1067 0.0000 -4005.4287 -4002.9204 373612.4489 -4005.4287 -4002.9204 LINE MINIMIZER BRACKET: DX 0.00040741 0.00081482 DU -2.08224 0.809827 DUDX -7117.49 -3057.8 5078.52 PRESSURE: 2217 -4175.03 -37.7759 -35.6408 -37.7759 -4161.36 49.6278 -35.6408 49.6278 -3662.84 GPRESSURE: 2217 -4170.63 -41.6568 -31.3534 -43.6047 -4163.47 48.3764 -40.0536 55.1874 -3662.22 ENERGY: 2217 3121.6159 4018.5222 5609.0284 12.1324 -108701.2820 4644.6221 0.0000 0.0000 0.0000 -91295.3609 0.0000 -91295.3609 -91295.3609 0.0000 -3999.7443 -3998.7752 373612.4489 -3999.7443 -3998.7752 LINE MINIMIZER BRACKET: DX 0.000307472 0.000507347 DU -0.444392 1.25422 DUDX -3057.8 9.71576 5078.52 LINE MINIMIZER REDUCING GRADIENT FROM 9562.01 TO 9.56201 PRESSURE: 2218 -4168.96 -36.4825 -34.789 -36.4825 -4155.35 48.9713 -34.789 48.9713 -3660.44 GPRESSURE: 2218 -4167.52 -39.1502 -30.393 -41.7133 -4160.42 47.6658 -39.3742 54.0281 -3663.14 ENERGY: 2218 3119.5185 4018.5699 5608.9552 12.0516 -108703.5592 4645.5872 0.0000 0.0000 0.0000 -91298.8768 0.0000 -91298.8768 -91298.8768 0.0000 -3994.9194 -3997.0259 373612.4489 -3994.9194 -3997.0259 PRESSURE: 2219 -4163.56 -35.1248 -33.9805 -35.1248 -4150.03 48.3606 -33.9805 48.3606 -3658.66 GPRESSURE: 2219 -4164.41 -36.5882 -29.4759 -39.7559 -4157.38 47.0091 -38.7436 52.9207 -3664.07 ENERGY: 2219 3118.3440 4018.9423 5608.9038 12.0047 -108705.8187 4646.6332 0.0000 0.0000 0.0000 -91300.9907 0.0000 -91300.9907 -91300.9907 0.0000 -3990.7486 -3995.2883 373612.4489 -3990.7486 -3995.2883 PRESSURE: 2220 -4154.95 -32.3886 -32.2459 -32.3886 -4141.53 47.0797 -32.2459 47.0797 -3656.94 GPRESSURE: 2220 -4158.41 -31.4506 -27.5368 -35.833 -4151.42 45.6714 -37.3765 50.6825 -3666 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2220 3118.7654 4020.6602 5608.8654 12.0117 -108710.3921 4648.9731 0.0000 0.0000 0.0000 -91301.1164 0.0000 -91301.1164 -91301.1164 0.0000 -3984.4758 -3991.9424 373612.4489 -3984.4758 -3991.9424 PRESSURE: 2221 -4146.68 -26.9392 -28.8624 -26.9392 -4133.09 44.4496 -28.8624 44.4496 -3661.12 GPRESSURE: 2221 -4147.41 -21.21 -23.7895 -27.9894 -4139.88 43.037 -34.7754 46.2283 -3670.36 ENERGY: 2221 3130.7165 4027.9803 5609.0378 12.4222 -108719.8770 4654.6862 0.0000 0.0000 0.0000 -91285.0341 0.0000 -91285.0341 -91285.0341 0.0000 -3980.2950 -3985.8820 373612.4489 -3980.2950 -3985.8820 LINE MINIMIZER BRACKET: DX 0.00086706 0.00173412 DU -0.125662 16.0823 DUDX -3290.22 2988.54 15602.8 PRESSURE: 2222 -4158.65 -33.6957 -33.0493 -33.6957 -4145.21 47.6839 -33.0493 47.6839 -3657.48 GPRESSURE: 2222 -4161.2 -33.8992 -28.4336 -37.7056 -4154.22 46.2983 -38.0017 51.7379 -3665.1 ENERGY: 2222 3118.1035 4019.6793 5608.8731 11.9917 -108708.1936 4647.8155 0.0000 0.0000 0.0000 -91301.7305 0.0000 -91301.7305 -91301.7305 0.0000 -3987.1146 -3993.5078 373612.4489 -3987.1146 -3993.5078 LINE MINIMIZER BRACKET: DX 0.000453581 0.000413478 DU -0.739738 0.614076 DUDX -3290.22 -7.20214 2988.54 LINE MINIMIZER REDUCING GRADIENT FROM 10125.9 TO 10.1259 PRESSURE: 2223 -4160.54 -40.1852 -31.7951 -40.1852 -4147.86 49.4674 -31.7951 49.4674 -3644.26 GPRESSURE: 2223 -4164.68 -39.3159 -27.9806 -43.7232 -4157.54 47.447 -38.4965 52.4563 -3654.87 ENERGY: 2223 3119.4298 4015.8173 5608.7659 11.8831 -108712.6293 4649.5952 0.0000 0.0000 0.0000 -91307.1379 0.0000 -91307.1379 -91307.1379 0.0000 -3984.2189 -3992.3662 373612.4489 -3984.2189 -3992.3662 PRESSURE: 2224 -4165.33 -46.7041 -30.5188 -46.7041 -4153.61 51.2733 -30.5188 51.2733 -3633.72 GPRESSURE: 2224 -4168.44 -44.7681 -27.533 -49.7833 -4161.19 48.6433 -39.0073 53.2177 -3644.95 ENERGY: 2224 3124.9397 4013.3630 5608.7215 11.8368 -108717.1871 4651.6799 0.0000 0.0000 0.0000 -91306.6461 0.0000 -91306.6461 -91306.6461 0.0000 -3984.2216 -3991.5258 373612.4489 -3984.2216 -3991.5258 LINE MINIMIZER BRACKET: DX 0.000820864 0.000820864 DU -5.40747 0.491776 DUDX -10125.9 -2941.18 4256.71 PRESSURE: 2225 -4162.11 -42.8892 -31.2356 -42.8892 -4149.82 50.1923 -31.2356 50.1923 -3639.52 GPRESSURE: 2225 -4166.14 -41.5778 -27.7643 -46.2362 -4158.97 47.9182 -38.6748 52.7451 -3650.68 ENERGY: 2225 3121.2107 4014.6268 5608.7398 11.8564 -108714.4598 4650.4233 0.0000 0.0000 0.0000 -91307.6028 0.0000 -91307.6028 -91307.6028 0.0000 -3983.8193 -3991.9327 373612.4489 -3983.8193 -3991.9327 LINE MINIMIZER BRACKET: DX 0.000340977 0.000479886 DU -0.464926 0.956702 DUDX -2941.18 46.2237 4256.71 PRESSURE: 2226 -4161.92 -42.6302 -31.2779 -42.6302 -4149.6 50.1171 -31.2779 50.1171 -3639.98 GPRESSURE: 2226 -4165.98 -41.364 -27.7725 -45.9967 -4158.82 47.8689 -38.6423 52.7136 -3651.1 ENERGY: 2226 3121.0001 4014.7349 5608.7420 11.8586 -108714.2713 4650.3381 0.0000 0.0000 0.0000 -91307.5977 0.0000 -91307.5977 -91307.5977 0.0000 -3983.8321 -3991.9691 373612.4489 -3983.8321 -3991.9691 LINE MINIMIZER BRACKET: DX 3.40977e-05 0.000479886 DU -0.00516415 0.956702 DUDX -252.585 46.2237 4256.71 PRESSURE: 2227 -4162.09 -42.8568 -31.2419 -42.8568 -4149.79 50.1828 -31.2419 50.1828 -3639.58 GPRESSURE: 2227 -4166.13 -41.5507 -27.7666 -46.2059 -4158.95 47.9118 -38.6722 52.7408 -3650.73 ENERGY: 2227 3121.1857 4014.6393 5608.7401 11.8566 -108714.4384 4650.4133 0.0000 0.0000 0.0000 -91307.6034 0.0000 -91307.6034 -91307.6034 0.0000 -3983.8212 -3991.9377 373612.4489 -3983.8212 -3991.9377 LINE MINIMIZER BRACKET: DX 3.01111e-05 3.98665e-06 DU -0.00571924 0.000555096 DUDX -252.585 11.2656 46.2237 PRESSURE: 2228 -4162.07 -42.8341 -31.242 -42.8341 -4149.78 50.1718 -31.242 50.1718 -3639.62 GPRESSURE: 2228 -4166.11 -41.5323 -27.7642 -46.1844 -4158.94 47.903 -38.6656 52.7333 -3650.77 ENERGY: 2228 3121.1669 4014.6487 5608.7403 11.8568 -108714.4227 4650.4058 0.0000 0.0000 0.0000 -91307.6042 0.0000 -91307.6042 -91307.6042 0.0000 -3983.8231 -3991.9417 373612.4489 -3983.8231 -3991.9417 LINE MINIMIZER BRACKET: DX 2.71e-05 3.01111e-06 DU -0.00649082 0.000771575 DUDX -252.585 -15.0885 11.2656 PRESSURE: 2229 -4162.08 -42.8359 -31.2423 -42.8359 -4149.78 50.1729 -31.2423 50.1729 -3639.62 GPRESSURE: 2229 -4166.12 -41.5337 -27.7646 -46.1862 -4158.94 47.9038 -38.6664 52.7339 -3650.77 ENERGY: 2229 3121.1688 4014.6478 5608.7403 11.8568 -108714.4250 4650.4065 0.0000 0.0000 0.0000 -91307.6048 0.0000 -91307.6048 -91307.6048 0.0000 -3983.8236 -3991.9418 373612.4489 -3983.8236 -3991.9418 LINE MINIMIZER BRACKET: DX 3.01111e-07 2.71e-06 DU -0.000611189 0.00138276 DUDX -15.0885 -12.4444 11.2656 PRESSURE: 2230 -4162.08 -42.836 -31.2428 -42.836 -4149.78 50.1756 -31.2428 50.1756 -3639.61 GPRESSURE: 2230 -4166.12 -41.5337 -27.7653 -46.1866 -4158.94 47.9065 -38.6678 52.7365 -3650.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2230 3121.1705 4014.6469 5608.7402 11.8568 -108714.4229 4650.4072 0.0000 0.0000 0.0000 -91307.6013 0.0000 -91307.6013 -91307.6013 0.0000 -3983.8199 -3991.9381 373612.4489 -3983.8199 -3991.9381 LINE MINIMIZER BRACKET: DX 3.01111e-07 2.71e-07 DU -0.000611189 0.00350308 DUDX -15.0885 -12.4444 -10.1121 PRESSURE: 2231 -4162.08 -42.8359 -31.2423 -42.8359 -4149.78 50.1729 -31.2423 50.1729 -3639.62 GPRESSURE: 2231 -4166.12 -41.5337 -27.7646 -46.1862 -4158.94 47.9038 -38.6664 52.7339 -3650.77 ENERGY: 2231 3121.1688 4014.6478 5608.7403 11.8568 -108714.4250 4650.4065 0.0000 0.0000 0.0000 -91307.6048 0.0000 -91307.6048 -91307.6048 0.0000 -3983.8236 -3991.9418 373612.4489 -3983.8236 -3991.9418 LINE MINIMIZER REDUCING GRADIENT FROM 11843.9 TO 11.8439 PRESSURE: 2232 -4158.18 -40.789 -31.3122 -40.789 -4150.37 49.3113 -31.3122 49.3113 -3642.14 GPRESSURE: 2232 -4159.84 -39.2144 -28.8124 -43.8875 -4157.37 46.3016 -40.3613 51.2193 -3648.64 ENERGY: 2232 3122.1580 4011.8461 5608.6851 11.8112 -108716.8779 4651.1543 0.0000 0.0000 0.0000 -91311.2232 0.0000 -91311.2232 -91311.2232 0.0000 -3983.5621 -3988.6174 373612.4489 -3983.5621 -3988.6174 PRESSURE: 2233 -4155.12 -38.7015 -31.3076 -38.7015 -4151.72 48.4208 -31.3076 48.4208 -3645.42 GPRESSURE: 2233 -4153.65 -36.8477 -29.8057 -41.5461 -4155.77 44.7032 -41.9933 49.7011 -3646.59 ENERGY: 2233 3124.3545 4009.4532 5608.6560 11.7988 -108719.3196 4651.9891 0.0000 0.0000 0.0000 -91313.0681 0.0000 -91313.0681 -91313.0681 0.0000 -3984.0865 -3985.3361 373612.4489 -3984.0865 -3985.3361 PRESSURE: 2234 -4151.44 -34.6206 -31.2442 -34.6206 -4157 46.699 -31.2442 46.699 -3654.16 GPRESSURE: 2234 -4141.46 -32.1905 -31.7832 -36.9137 -4152.81 41.6413 -45.2387 46.8001 -3642.6 ENERGY: 2234 3132.3761 4005.8948 5608.6759 11.8737 -108724.2165 4653.9297 0.0000 0.0000 0.0000 -91311.4663 0.0000 -91311.4663 -91311.4663 0.0000 -3987.5342 -3978.9570 373612.4489 -3987.5342 -3978.9570 LINE MINIMIZER BRACKET: DX 0.000374048 0.000748096 DU -1.84486 1.60177 DUDX -7232.25 -2611.08 6669.64 PRESSURE: 2235 -4153.76 -37.5704 -31.3047 -37.5704 -4152.82 47.927 -31.3047 47.927 -3647.49 GPRESSURE: 2235 -4150.26 -35.5622 -30.3552 -40.2671 -4154.92 43.8317 -42.8979 48.8741 -3645.43 ENERGY: 2235 3126.0757 4008.3126 5608.6511 11.8061 -108720.6371 4652.4857 0.0000 0.0000 0.0000 -91313.3060 0.0000 -91313.3060 -91313.3060 0.0000 -3984.6885 -3983.5344 373612.4489 -3984.6885 -3983.5344 LINE MINIMIZER BRACKET: DX 0.000205519 0.000542577 DU -0.237913 1.83968 DUDX -2611.08 -66.9089 6669.64 PRESSURE: 2236 -4153.48 -37.2672 -31.3023 -37.2672 -4153.16 47.7974 -31.3023 47.7974 -3648.13 GPRESSURE: 2236 -4149.4 -35.2174 -30.5 -39.9246 -4154.7 43.6034 -43.1346 48.6557 -3645.19 ENERGY: 2236 3126.5911 4008.0320 5608.6511 11.8097 -108721.0196 4652.6214 0.0000 0.0000 0.0000 -91313.3144 0.0000 -91313.3144 -91313.3144 0.0000 -3984.9234 -3983.0969 373612.4489 -3984.9234 -3983.0969 LINE MINIMIZER BRACKET: DX 5.42577e-05 0.000488319 DU -0.0083844 1.84807 DUDX -66.9089 605.342 6669.64 PRESSURE: 2237 -4153.58 -37.3979 -31.3029 -37.3979 -4153.02 47.8446 -31.3029 47.8446 -3647.86 GPRESSURE: 2237 -4149.74 -35.3651 -30.4402 -40.0713 -4154.79 43.6902 -43.0403 48.7377 -3645.27 ENERGY: 2237 3126.3828 4008.1427 5608.6510 11.8082 -108720.8623 4652.5671 0.0000 0.0000 0.0000 -91313.3105 0.0000 -91313.3105 -91313.3105 0.0000 -3984.8226 -3983.2657 373612.4489 -3984.8226 -3983.2657 LINE MINIMIZER BRACKET: DX 2.16119e-05 0.000488319 DU -0.00387241 1.84807 DUDX 337.417 605.342 6669.64 PRESSURE: 2238 -4153.48 -37.2672 -31.3023 -37.2672 -4153.16 47.7974 -31.3023 47.7974 -3648.13 GPRESSURE: 2238 -4149.4 -35.2174 -30.5 -39.9246 -4154.7 43.6034 -43.1346 48.6557 -3645.19 ENERGY: 2238 3126.5911 4008.0320 5608.6511 11.8097 -108721.0196 4652.6214 0.0000 0.0000 0.0000 -91313.3144 0.0000 -91313.3144 -91313.3144 0.0000 -3984.9234 -3983.0969 373612.4489 -3984.9234 -3983.0969 LINE MINIMIZER REDUCING GRADIENT FROM 9925.47 TO 9.92547 PRESSURE: 2239 -4155.82 -40.1093 -30.5915 -40.1093 -4153.03 49.3323 -30.5915 49.3323 -3647.32 GPRESSURE: 2239 -4150.58 -36.5269 -30.0393 -41.3863 -4152.87 45.214 -42.6307 50.5233 -3641.53 ENERGY: 2239 3126.5301 4005.7176 5608.5100 11.8233 -108722.0845 4653.0170 0.0000 0.0000 0.0000 -91316.4864 0.0000 -91316.4864 -91316.4864 0.0000 -3985.3911 -3981.6577 373612.4489 -3985.3911 -3981.6577 PRESSURE: 2240 -4158.97 -42.971 -29.8838 -42.971 -4153.57 50.7929 -29.8838 50.7929 -3647.2 GPRESSURE: 2240 -4151.89 -37.8573 -29.5888 -42.8646 -4151.03 46.7733 -42.1395 52.3346 -3637.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2240 3127.4144 4003.7472 5608.3905 11.8657 -108723.1889 4653.4841 0.0000 0.0000 0.0000 -91318.2870 0.0000 -91318.2870 -91318.2870 0.0000 -3986.5802 -3980.2925 373612.4489 -3986.5802 -3980.2925 PRESSURE: 2241 -4167.44 -48.7438 -28.4126 -48.7438 -4157.15 53.6009 -28.4126 53.6009 -3649.07 GPRESSURE: 2241 -4154.73 -40.567 -28.6561 -45.8891 -4147.79 49.8587 -41.1198 55.9288 -3631.11 ENERGY: 2241 3132.0241 4000.8384 5608.2163 12.0368 -108725.6201 4654.6413 0.0000 0.0000 0.0000 -91317.8632 0.0000 -91317.8632 -91317.8632 0.0000 -3991.2219 -3977.8754 373612.4489 -3991.2219 -3977.8754 LINE MINIMIZER BRACKET: DX 0.000393265 0.000786529 DU -1.80058 0.423804 DUDX -6428.81 -2925.17 4111.63 PRESSURE: 2242 -4162.13 -45.469 -29.265 -45.469 -4154.71 51.9786 -29.265 51.9786 -3647.67 GPRESSURE: 2242 -4152.99 -39.0595 -29.1918 -44.2011 -4149.62 48.063 -41.7074 53.8424 -3635.04 ENERGY: 2242 3128.8982 4002.3512 5608.3063 11.9239 -108724.1760 4653.9358 0.0000 0.0000 0.0000 -91318.7606 0.0000 -91318.7606 -91318.7606 0.0000 -3988.1690 -3979.2169 373612.4489 -3988.1690 -3979.2169 LINE MINIMIZER BRACKET: DX 0.000332092 0.000454437 DU -0.473598 0.897402 DUDX -2925.17 41.0204 4111.63 PRESSURE: 2243 -4161.78 -45.2313 -29.3212 -45.2313 -4154.56 51.8638 -29.3212 51.8638 -3647.59 GPRESSURE: 2243 -4152.87 -38.9524 -29.2268 -44.0798 -4149.75 47.936 -41.7449 53.6932 -3635.31 ENERGY: 2243 3128.7194 4002.4798 5608.3141 11.9171 -108724.0650 4653.8882 0.0000 0.0000 0.0000 -91318.7464 0.0000 -91318.7464 -91318.7464 0.0000 -3987.9756 -3979.3111 373612.4489 -3987.9756 -3979.3111 LINE MINIMIZER BRACKET: DX 3.32092e-05 0.000454437 DU -0.0142265 0.897402 DUDX -255.829 41.0204 4111.63 PRESSURE: 2244 -4162.09 -45.4456 -29.268 -45.4456 -4154.69 51.9668 -29.268 51.9668 -3647.67 GPRESSURE: 2244 -4152.97 -39.0495 -29.1925 -44.1891 -4149.63 48.05 -41.7087 53.8273 -3635.07 ENERGY: 2244 3128.8800 4002.3640 5608.3071 11.9232 -108724.1636 4653.9310 0.0000 0.0000 0.0000 -91318.7583 0.0000 -91318.7583 -91318.7583 0.0000 -3988.1481 -3979.2250 373612.4489 -3988.1481 -3979.2250 LINE MINIMIZER BRACKET: DX 3.32092e-06 0.000454437 DU -0.00227334 0.897402 DUDX 11.3641 41.0204 4111.63 PRESSURE: 2245 -4162.13 -45.469 -29.265 -45.469 -4154.71 51.9786 -29.265 51.9786 -3647.67 GPRESSURE: 2245 -4152.99 -39.0595 -29.1918 -44.201 -4149.62 48.063 -41.7073 53.8424 -3635.04 ENERGY: 2245 3128.8982 4002.3512 5608.3063 11.9239 -108724.1760 4653.9358 0.0000 0.0000 0.0000 -91318.7606 0.0000 -91318.7606 -91318.7606 0.0000 -3988.1690 -3979.2169 373612.4489 -3988.1690 -3979.2169 LINE MINIMIZER REDUCING GRADIENT FROM 9556.21 TO 9.55621 PRESSURE: 2246 -4157.82 -43.4272 -28.8692 -43.4272 -4154.69 51.001 -28.8692 51.001 -3642.97 GPRESSURE: 2246 -4151.5 -37.5445 -28.135 -42.6561 -4150.06 47.0445 -40.2263 52.6508 -3633.32 ENERGY: 2246 3127.9243 4000.2599 5608.1945 11.9219 -108724.4783 4654.1781 0.0000 0.0000 0.0000 -91321.9996 0.0000 -91321.9996 -91321.9996 0.0000 -3985.1573 -3978.2942 373612.4489 -3985.1573 -3978.2942 PRESSURE: 2247 -4154.17 -41.3925 -28.5036 -41.3925 -4155.35 49.9976 -28.5036 49.9976 -3638.83 GPRESSURE: 2247 -4150.09 -36.034 -27.1209 -41.1094 -4150.54 46.009 -38.7964 51.444 -3631.61 ENERGY: 2247 3127.7943 3998.4707 5608.1036 11.9428 -108724.8011 4654.4840 0.0000 0.0000 0.0000 -91324.0057 0.0000 -91324.0057 -91324.0057 0.0000 -3982.7821 -3977.4150 373612.4489 -3982.7821 -3977.4150 PRESSURE: 2248 -4148.61 -37.1726 -27.7018 -37.1726 -4158.64 48.0143 -27.7018 48.0143 -3632.51 GPRESSURE: 2248 -4147.23 -32.8582 -25.0673 -37.8505 -4151.57 43.995 -35.8943 49.0779 -3628.5 ENERGY: 2248 3130.0643 3995.7988 5607.9855 12.0533 -108725.4961 4655.2933 0.0000 0.0000 0.0000 -91324.3010 0.0000 -91324.3010 -91324.3010 0.0000 -3979.9214 -3975.7677 373612.4489 -3979.9214 -3975.7677 PRESSURE: 2249 -4145.21 -29.0448 -25.8362 -29.0448 -4173.37 43.861 -25.8362 43.861 -3627.11 GPRESSURE: 2249 -4142.18 -26.7387 -20.8752 -31.5711 -4154.09 39.8881 -30.0031 44.2541 -3622.95 ENERGY: 2249 3144.7303 3994.0841 5608.0067 12.5510 -108727.2613 4657.7589 0.0000 0.0000 0.0000 -91310.1303 0.0000 -91310.1303 -91310.1303 0.0000 -3981.8966 -3973.0752 373612.4489 -3981.8966 -3973.0752 LINE MINIMIZER BRACKET: DX 0.000802265 0.00160453 DU -0.295291 14.1706 DUDX -3452.4 2666.33 14992.7 PRESSURE: 2250 -4150.71 -39.0206 -28.0673 -39.0206 -4156.78 48.9034 -28.0673 48.9034 -3634.89 GPRESSURE: 2250 -4148.43 -34.2505 -25.9741 -39.2815 -4151.02 44.8936 -37.1742 50.1315 -3629.75 TIMING: 2250 CPU: 368.196, 0.155756/step Wall: 368.196, 0.155756/step, 0.0757146 hours remaining, 2589.335938 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: 2250 3128.6516 3996.8238 5608.0269 11.9934 -108725.1108 4654.9046 0.0000 0.0000 0.0000 -91324.7104 0.0000 -91324.7104 -91324.7104 0.0000 -3980.7941 -3976.3995 373612.4489 -3980.7941 -3976.3995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250 LINE MINIMIZER BRACKET: DX 0.00044979 0.000352475 DU -0.704763 0.409473 DUDX -3452.4 -24.6614 2666.33 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 0.006 seconds, 2589.336 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2251 -4150.48 -38.831 -28.0294 -38.831 -4156.98 48.817 -28.0294 48.817 -3634.66 GPRESSURE: 2251 -4148.31 -34.1068 -25.8809 -39.1333 -4151.11 44.8059 -37.0437 50.0285 -3629.65 ENERGY: 2251 3128.7636 3996.7108 5608.0220 11.9986 -108725.1708 4654.9411 0.0000 0.0000 0.0000 -91324.7346 0.0000 -91324.7346 -91324.7346 0.0000 -3980.7078 -3976.3580 373612.4489 -3980.7078 -3976.3580 LINE MINIMIZER BRACKET: DX 3.52475e-05 0.000317228 DU -0.0241905 0.433663 DUDX -24.6614 244.215 2666.33 PRESSURE: 2252 -4150.51 -38.8548 -28.031 -38.8548 -4156.95 48.8274 -28.031 48.8274 -3634.69 GPRESSURE: 2252 -4148.33 -34.1247 -25.8896 -39.1518 -4151.1 44.8158 -37.0577 50.0413 -3629.66 ENERGY: 2252 3128.7485 3996.7255 5608.0226 11.9979 -108725.1601 4654.9363 0.0000 0.0000 0.0000 -91324.7292 0.0000 -91324.7292 -91324.7292 0.0000 -3980.7160 -3976.3603 373612.4489 -3980.7160 -3976.3603 LINE MINIMIZER BRACKET: DX 4.62536e-06 0.000317228 DU -0.0053891 0.433663 DUDX 208.941 244.215 2666.33 PRESSURE: 2253 -4150.48 -38.831 -28.0294 -38.831 -4156.98 48.817 -28.0294 48.817 -3634.66 GPRESSURE: 2253 -4148.31 -34.1068 -25.8809 -39.1333 -4151.11 44.8059 -37.0437 50.0285 -3629.65 ENERGY: 2253 3128.7636 3996.7108 5608.0220 11.9986 -108725.1708 4654.9411 0.0000 0.0000 0.0000 -91324.7346 0.0000 -91324.7346 -91324.7346 0.0000 -3980.7078 -3976.3580 373612.4489 -3980.7078 -3976.3580 LINE MINIMIZER REDUCING GRADIENT FROM 10894.3 TO 10.8943 PRESSURE: 2254 -4161.91 -39.519 -30.7625 -39.519 -4162.74 49.1119 -30.7625 49.1119 -3638.88 GPRESSURE: 2254 -4154.06 -36.1212 -28.1781 -40.6341 -4151.21 46.8995 -37.5141 51.7704 -3634.39 ENERGY: 2254 3128.9319 3996.6572 5607.9698 12.0088 -108731.0990 4655.5153 0.0000 0.0000 0.0000 -91330.0160 0.0000 -91330.0160 -91330.0160 0.0000 -3987.8396 -3979.8869 373612.4489 -3987.8396 -3979.8869 PRESSURE: 2255 -4176.32 -40.3304 -33.5034 -40.3304 -4171.7 49.4283 -33.5034 49.4283 -3645.88 GPRESSURE: 2255 -4160.05 -38.2112 -30.5659 -42.2236 -4151.61 49.091 -38.0743 53.6088 -3639.48 ENERGY: 2255 3132.7248 3997.8884 5608.0182 12.1159 -108737.2362 4656.3916 0.0000 0.0000 0.0000 -91330.0974 0.0000 -91330.0974 -91330.0974 0.0000 -3997.9639 -3983.7096 373612.4489 -3997.9639 -3983.7096 PRESSURE: 2256 -4214.13 -41.7089 -38.6163 -41.7089 -4198.74 49.8088 -38.6163 49.8088 -3667.42 GPRESSURE: 2256 -4172.8 -41.9862 -35.2426 -44.9814 -4152.73 53.4195 -39.0873 57.2055 -3649.86 ENERGY: 2256 3151.2360 4004.2075 5608.4137 12.6242 -108749.7753 4659.1222 0.0000 0.0000 0.0000 -91314.1717 0.0000 -91314.1717 -91314.1717 0.0000 -4026.7616 -3991.7959 373612.4489 -4026.7616 -3991.7959 LINE MINIMIZER BRACKET: DX 0.000729731 0.00145946 DU -0.0814508 15.9257 DUDX -3693.92 3538.8 18158.1 PRESSURE: 2257 -4168.96 -39.9683 -32.188 -39.9683 -4166.84 49.3176 -32.188 49.3176 -3642.21 GPRESSURE: 2257 -4157.12 -37.2328 -29.4094 -41.4889 -4151.27 48.0614 -37.8051 52.7503 -3637.04 ENERGY: 2257 3130.4332 3997.1312 5607.9822 12.0518 -108734.2228 4655.9281 0.0000 0.0000 0.0000 -91330.6963 0.0000 -91330.6963 -91330.6963 0.0000 -3992.6706 -3981.8105 373612.4489 -3992.6706 -3981.8105 LINE MINIMIZER BRACKET: DX 0.000376022 0.000353709 DU -0.680365 0.598915 DUDX -3693.92 28.0145 3538.8 PRESSURE: 2258 -4168.23 -39.9144 -32.0331 -39.9144 -4166.39 49.2821 -32.0331 49.2821 -3641.83 GPRESSURE: 2258 -4156.82 -37.1139 -29.2713 -41.3946 -4151.26 47.9281 -37.7621 52.6365 -3636.76 ENERGY: 2258 3130.2397 3997.0684 5607.9797 12.0464 -108733.9028 4655.8832 0.0000 0.0000 0.0000 -91330.6854 0.0000 -91330.6854 -91330.6854 0.0000 -3992.1465 -3981.6103 373612.4489 -3992.1465 -3981.6103 LINE MINIMIZER BRACKET: DX 3.76022e-05 0.000353709 DU -0.0109542 0.598915 DUDX -344.591 28.0145 3538.8 PRESSURE: 2259 -4168.89 -39.963 -32.1736 -39.963 -4166.8 49.3141 -32.1736 49.3141 -3642.18 GPRESSURE: 2259 -4157.09 -37.2211 -29.3964 -41.4795 -4151.28 48.0483 -37.8019 52.739 -3637.02 ENERGY: 2259 3130.4134 3997.1247 5607.9819 12.0513 -108734.1959 4655.9236 0.0000 0.0000 0.0000 -91330.7010 0.0000 -91330.7010 -91330.7010 0.0000 -3992.6232 -3981.7958 373612.4489 -3992.6232 -3981.7958 LINE MINIMIZER BRACKET: DX 3.3842e-05 3.76022e-06 DU -0.0156281 0.00467396 DUDX -344.591 -9.27738 28.0145 LINE MINIMIZER REDUCING GRADIENT FROM 11077.4 TO 11.0774 PRESSURE: 2260 -4178.48 -36.8899 -33.6307 -36.8899 -4181.37 43.7773 -33.6307 43.7773 -3650.46 GPRESSURE: 2260 -4159.71 -35.2518 -30.0089 -38.9919 -4160.05 41.779 -36.8951 46.9451 -3638.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2260 3130.5855 4000.7795 5607.9148 12.0420 -108743.7702 4656.5540 0.0000 0.0000 0.0000 -91335.8944 0.0000 -91335.8944 -91335.8944 0.0000 -4003.4335 -3986.0638 373612.4489 -4003.4335 -3986.0638 PRESSURE: 2261 -4191.2 -33.8111 -35.0448 -33.8111 -4199.06 38.2882 -35.0448 38.2882 -3661.76 GPRESSURE: 2261 -4162.71 -33.2175 -30.6414 -36.4448 -4169.03 35.5546 -36.0098 41.1912 -3640.32 ENERGY: 2261 3134.5825 4005.8633 5607.9436 12.1641 -108753.5730 4657.4876 0.0000 0.0000 0.0000 -91335.5319 0.0000 -91335.5319 -91335.5319 0.0000 -4017.3385 -3990.6876 373612.4489 -4017.3385 -3990.6876 LINE MINIMIZER BRACKET: DX 0.00072547 0.00072547 DU -5.19337 0.362509 DUDX -11077.4 -3319.73 4478.6 PRESSURE: 2262 -4183.62 -35.5476 -34.237 -35.5476 -4188.69 41.4149 -34.237 41.4149 -3654.95 GPRESSURE: 2262 -4160.97 -34.3719 -30.2706 -37.8842 -4163.95 39.0971 -36.4954 44.4675 -3639.15 ENERGY: 2262 3131.8515 4002.8135 5607.9155 12.0789 -108747.9939 4656.9216 0.0000 0.0000 0.0000 -91336.4129 0.0000 -91336.4129 -91336.4129 0.0000 -4009.0883 -3988.0230 373612.4489 -4009.0883 -3988.0230 LINE MINIMIZER BRACKET: DX 0.000315279 0.000410191 DU -0.518531 0.88104 DUDX -3319.73 63.2079 4478.6 PRESSURE: 2263 -4183.09 -35.6839 -34.1828 -35.6839 -4187.94 41.6602 -34.1828 41.6602 -3654.49 GPRESSURE: 2263 -4160.84 -34.4608 -30.2504 -37.9972 -4163.57 39.3744 -36.5409 44.7251 -3639.09 ENERGY: 2263 3131.6923 4002.5979 5607.9147 12.0741 -108747.5792 4656.8822 0.0000 0.0000 0.0000 -91336.4180 0.0000 -91336.4180 -91336.4180 0.0000 -4008.5064 -3987.8339 373612.4489 -4008.5064 -3987.8339 LINE MINIMIZER BRACKET: DX 0.000283751 3.15279e-05 DU -0.523573 0.005042 DUDX -3319.73 -275.443 63.2079 PRESSURE: 2264 -4183.25 -35.6399 -34.2032 -35.6399 -4188.18 41.5857 -34.2032 41.5857 -3654.63 GPRESSURE: 2264 -4160.88 -34.4318 -30.2604 -37.9611 -4163.69 39.29 -36.5304 44.6466 -3639.11 ENERGY: 2264 3131.7419 4002.6658 5607.9149 12.0756 -108747.7097 4656.8946 0.0000 0.0000 0.0000 -91336.4168 0.0000 -91336.4168 -91336.4168 0.0000 -4008.6892 -3987.8927 373612.4489 -4008.6892 -3987.8927 LINE MINIMIZER BRACKET: DX 0.000283751 9.97341e-06 DU -0.523573 0.00110639 DUDX -3319.73 -275.443 -168.314 PRESSURE: 2265 -4183.09 -35.6839 -34.1828 -35.6839 -4187.94 41.6602 -34.1828 41.6602 -3654.49 GPRESSURE: 2265 -4160.84 -34.4608 -30.2504 -37.9971 -4163.57 39.3744 -36.5409 44.7251 -3639.09 ENERGY: 2265 3131.6923 4002.5979 5607.9147 12.0741 -108747.5792 4656.8822 0.0000 0.0000 0.0000 -91336.4180 0.0000 -91336.4180 -91336.4180 0.0000 -4008.5064 -3987.8339 373612.4489 -4008.5064 -3987.8339 LINE MINIMIZER REDUCING GRADIENT FROM 9537.1 TO 9.5371 PRESSURE: 2266 -4183.89 -36.063 -35.0175 -36.063 -4185.62 43.8542 -35.0175 43.8542 -3656.56 GPRESSURE: 2266 -4165.27 -34.294 -30.2171 -37.1062 -4163.76 41.1166 -36.1457 46.4222 -3642.32 ENERGY: 2266 3129.4334 4004.8012 5607.8022 12.0221 -108750.7304 4657.1536 0.0000 0.0000 0.0000 -91339.5178 0.0000 -91339.5178 -91339.5178 0.0000 -4008.6916 -3990.4511 373612.4489 -4008.6916 -3990.4511 PRESSURE: 2267 -4185.28 -36.4644 -35.8364 -36.4644 -4183.81 46.0617 -35.8364 46.0617 -3659.2 GPRESSURE: 2267 -4169.71 -34.1499 -30.1814 -36.2338 -4163.82 42.8783 -35.7454 48.1391 -3645.55 ENERGY: 2267 3128.0529 4007.3133 5607.7098 11.9965 -108753.8160 4657.4855 0.0000 0.0000 0.0000 -91341.2579 0.0000 -91341.2579 -91341.2579 0.0000 -4009.4298 -3993.0286 373612.4489 -4009.4298 -3993.0286 PRESSURE: 2268 -4190.1 -37.2622 -37.3687 -37.2622 -4182.41 50.4493 -37.3687 50.4493 -3666.53 GPRESSURE: 2268 -4178.87 -33.8678 -30.0505 -34.4894 -4164.21 46.4045 -34.8863 51.5642 -3652.4 ENERGY: 2268 3127.9270 4013.2643 5607.5853 12.0240 -108760.2274 4658.3360 0.0000 0.0000 0.0000 -91341.0908 0.0000 -91341.0908 -91341.0908 0.0000 -4013.0145 -3998.4950 373612.4489 -4013.0145 -3998.4950 LINE MINIMIZER BRACKET: DX 0.000388014 0.000776028 DU -1.74007 0.167062 DUDX -6284.1 -3028.78 3494.06 PRESSURE: 2269 -4187.22 -36.8074 -36.5975 -36.8074 -4182.79 48.1237 -36.5975 48.1237 -3662.36 GPRESSURE: 2269 -4173.96 -33.9912 -30.1563 -35.3907 -4163.96 44.5325 -35.3856 49.751 -3648.76 ENERGY: 2269 3127.5567 4009.9376 5607.6417 11.9963 -108756.8020 4657.8512 0.0000 0.0000 0.0000 -91341.8185 0.0000 -91341.8185 -91341.8185 0.0000 -4010.7877 -3995.5622 373612.4489 -4010.7877 -3995.5622 LINE MINIMIZER BRACKET: DX 0.000362265 0.000413763 DU -0.560611 0.727673 DUDX -3028.78 13.8439 3494.06 PRESSURE: 2270 -4186.98 -36.7688 -36.509 -36.7688 -4182.87 47.9341 -36.509 47.9341 -3662 GPRESSURE: 2270 -4173.52 -34.0027 -30.146 -35.4701 -4163.95 44.3836 -35.408 49.6069 -3648.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2270 3127.5719 4009.6630 5607.6477 11.9953 -108756.4906 4657.8121 0.0000 0.0000 0.0000 -91341.8005 0.0000 -91341.8005 -91341.8005 0.0000 -4010.6144 -3995.2949 373612.4489 -4010.6144 -3995.2949 LINE MINIMIZER BRACKET: DX 3.62265e-05 0.000413763 DU -0.0180221 0.727673 DUDX -290.662 13.8439 3494.06 PRESSURE: 2271 -4187.19 -36.8028 -36.5891 -36.8028 -4182.79 48.106 -36.5891 48.106 -3662.32 GPRESSURE: 2271 -4173.92 -33.9916 -30.1558 -35.3979 -4163.95 44.5189 -35.3883 49.7377 -3648.72 ENERGY: 2271 3127.5579 4009.9100 5607.6423 11.9962 -108756.7674 4657.8472 0.0000 0.0000 0.0000 -91341.8137 0.0000 -91341.8137 -91341.8137 0.0000 -4010.7665 -3995.5316 373612.4489 -4010.7665 -3995.5316 LINE MINIMIZER BRACKET: DX 3.62265e-06 0.000413763 DU -0.00478835 0.727673 DUDX -16.6008 13.8439 3494.06 PRESSURE: 2272 -4187.21 -36.807 -36.5972 -36.807 -4182.79 48.1224 -36.5972 48.1224 -3662.35 GPRESSURE: 2272 -4173.96 -33.9912 -30.1568 -35.3915 -4163.96 44.5317 -35.3863 49.7501 -3648.75 ENERGY: 2272 3127.5568 4009.9348 5607.6418 11.9963 -108756.7965 4657.8508 0.0000 0.0000 0.0000 -91341.8160 0.0000 -91341.8160 -91341.8160 0.0000 -4010.7834 -3995.5570 373612.4489 -4010.7834 -3995.5570 LINE MINIMIZER BRACKET: DX 3.62265e-07 0.000413763 DU -0.00249682 0.727673 DUDX 10.8153 13.8439 3494.06 PRESSURE: 2273 -4187.22 -36.8074 -36.5975 -36.8074 -4182.79 48.1237 -36.5975 48.1237 -3662.36 GPRESSURE: 2273 -4173.96 -33.9912 -30.1563 -35.3907 -4163.96 44.5325 -35.3856 49.751 -3648.76 ENERGY: 2273 3127.5567 4009.9376 5607.6417 11.9963 -108756.8020 4657.8512 0.0000 0.0000 0.0000 -91341.8185 0.0000 -91341.8185 -91341.8185 0.0000 -4010.7877 -3995.5622 373612.4489 -4010.7877 -3995.5622 LINE MINIMIZER REDUCING GRADIENT FROM 9545.27 TO 9.54527 PRESSURE: 2274 -4180.83 -38.1175 -38.3885 -38.1175 -4179.68 47.017 -38.3885 47.017 -3656.8 GPRESSURE: 2274 -4174.66 -35.7451 -32.7262 -36.9573 -4167.25 45.3651 -36.9403 49.8693 -3650.39 ENERGY: 2274 3125.0812 4011.9262 5607.5170 11.9205 -108759.0704 4657.8361 0.0000 0.0000 0.0000 -91344.7894 0.0000 -91344.7894 -91344.7894 0.0000 -4005.7726 -3997.4362 373612.4489 -4005.7726 -3997.4362 PRESSURE: 2275 -4175.1 -39.347 -40.1695 -39.347 -4177.34 45.8801 -40.1695 45.8801 -3651.85 GPRESSURE: 2275 -4175.43 -37.416 -35.299 -38.4304 -4170.66 46.1729 -38.5019 49.9628 -3652.07 ENERGY: 2275 3123.3857 4014.2366 5607.4116 11.8661 -108761.3898 4657.8843 0.0000 0.0000 0.0000 -91346.6056 0.0000 -91346.6056 -91346.6056 0.0000 -4001.4318 -3999.3873 373612.4489 -4001.4318 -3999.3873 PRESSURE: 2276 -4165.62 -41.956 -43.6085 -41.956 -4174.66 43.6464 -43.6085 43.6464 -3643.92 GPRESSURE: 2276 -4177.16 -40.867 -40.3718 -41.4754 -4177.54 47.8539 -41.5713 50.2024 -3655.75 ENERGY: 2276 3122.3354 4019.8220 5607.2582 11.8212 -108766.1501 4658.1754 0.0000 0.0000 0.0000 -91346.7379 0.0000 -91346.7379 -91346.7379 0.0000 -3994.7363 -4003.4844 373612.4489 -3994.7363 -4003.4844 PRESSURE: 2277 -4154.78 -47.2476 -49.9849 -47.2476 -4177.59 39.328 -49.9849 39.328 -3635.29 GPRESSURE: 2277 -4181.63 -47.6905 -50.2233 -47.4496 -4191.77 51.4477 -47.4549 50.8734 -3663.75 ENERGY: 2277 3129.6274 4034.8487 5607.1759 11.9883 -108776.1225 4659.5779 0.0000 0.0000 0.0000 -91332.9042 0.0000 -91332.9042 -91332.9042 0.0000 -3989.2224 -4012.3822 373612.4489 -3989.2224 -4012.3822 LINE MINIMIZER BRACKET: DX 0.000748428 0.00149686 DU -0.132294 13.8337 DUDX -3277.66 3003.8 15656.3 PRESSURE: 2278 -4169.69 -40.7386 -42.0061 -40.7386 -4175.57 44.6753 -42.0061 44.6753 -3647.29 GPRESSURE: 2278 -4176.23 -39.2582 -37.9894 -40.0566 -4174.26 47.0321 -40.1337 50.0595 -3653.91 ENERGY: 2278 3122.4423 4017.0243 5607.3211 11.8317 -108763.8308 4658.0051 0.0000 0.0000 0.0000 -91347.2063 0.0000 -91347.2063 -91347.2063 0.0000 -3997.5153 -4001.4646 373612.4489 -3997.5153 -4001.4646 LINE MINIMIZER BRACKET: DX 0.000395011 0.000353417 DU -0.600669 0.468375 DUDX -3277.66 35.1521 3003.8 PRESSURE: 2279 -4170.22 -40.5986 -41.841 -40.5986 -4175.72 44.7882 -41.841 44.7882 -3647.74 GPRESSURE: 2279 -4176.16 -39.0738 -37.7388 -39.8932 -4173.91 46.9383 -39.9876 50.0413 -3653.75 ENERGY: 2279 3122.4975 4016.7294 5607.3292 11.8341 -108763.6020 4657.9897 0.0000 0.0000 0.0000 -91347.2222 0.0000 -91347.2222 -91347.2222 0.0000 -3997.8918 -4001.2709 373612.4489 -3997.8918 -4001.2709 LINE MINIMIZER BRACKET: DX 0.00035551 3.95011e-05 DU -0.616536 0.0158673 DUDX -3277.66 -296.39 35.1521 PRESSURE: 2280 -4170.11 -40.6268 -41.8729 -40.6268 -4175.69 44.7612 -41.8729 44.7612 -3647.65 GPRESSURE: 2280 -4176.18 -39.1115 -37.7889 -39.9266 -4173.99 46.9549 -40.0155 50.042 -3653.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2280 3122.4850 4016.7917 5607.3275 11.8336 -108763.6571 4657.9929 0.0000 0.0000 0.0000 -91347.2265 0.0000 -91347.2265 -91347.2265 0.0000 -3997.8181 -4001.3187 373612.4489 -3997.8181 -4001.3187 LINE MINIMIZER BRACKET: DX 8.38562e-06 3.11155e-05 DU -0.00430508 0.0201724 DUDX -296.39 -226.008 35.1521 PRESSURE: 2281 -4170.05 -40.6383 -41.8892 -40.6383 -4175.68 44.7476 -41.8892 44.7476 -3647.6 GPRESSURE: 2281 -4176.18 -39.1276 -37.814 -39.9403 -4174.02 46.9624 -40.0302 50.042 -3653.8 ENERGY: 2281 3122.4792 4016.8216 5607.3266 11.8333 -108763.6777 4657.9945 0.0000 0.0000 0.0000 -91347.2224 0.0000 -91347.2224 -91347.2224 0.0000 -3997.7768 -4001.3355 373612.4489 -3997.7768 -4001.3355 LINE MINIMIZER BRACKET: DX 8.38562e-06 4.02163e-06 DU -0.00430508 0.00402281 DUDX -296.39 -226.008 -192.234 PRESSURE: 2282 -4170.11 -40.6268 -41.8729 -40.6268 -4175.69 44.7612 -41.8729 44.7612 -3647.65 GPRESSURE: 2282 -4176.18 -39.1115 -37.7889 -39.9266 -4173.99 46.9549 -40.0155 50.042 -3653.79 ENERGY: 2282 3122.4850 4016.7917 5607.3275 11.8336 -108763.6571 4657.9929 0.0000 0.0000 0.0000 -91347.2265 0.0000 -91347.2265 -91347.2265 0.0000 -3997.8181 -4001.3187 373612.4489 -3997.8181 -4001.3187 LINE MINIMIZER REDUCING GRADIENT FROM 8239.18 TO 8.23918 PRESSURE: 2283 -4157.47 -38.2503 -36.9963 -38.2503 -4157.91 43.9482 -36.9963 43.9482 -3638.46 GPRESSURE: 2283 -4168.99 -37.6602 -35.0833 -40.1857 -4163.56 46.5707 -34.8963 48.2405 -3647.64 ENERGY: 2283 3120.9004 4019.0958 5607.1531 11.7859 -108768.3863 4657.7320 0.0000 0.0000 0.0000 -91351.7190 0.0000 -91351.7190 -91351.7190 0.0000 -3984.6149 -3993.3965 373612.4489 -3984.6149 -3993.3965 PRESSURE: 2284 -4147.19 -35.9262 -32.0475 -35.9262 -4142.53 43.2234 -32.0475 43.2234 -3631.45 GPRESSURE: 2284 -4162.12 -36.2046 -32.3896 -40.4367 -4153.37 46.288 -29.7815 46.5338 -3641.77 ENERGY: 2284 3122.2262 4022.3800 5607.0578 11.8566 -108773.3184 4657.7056 0.0000 0.0000 0.0000 -91352.0923 0.0000 -91352.0923 -91352.0923 0.0000 -3973.7219 -3985.7548 373612.4489 -3973.7219 -3985.7548 PRESSURE: 2285 -4133.38 -31.3012 -21.5736 -31.3012 -4118.64 41.7027 -21.5736 41.7027 -3623.56 GPRESSURE: 2285 -4149.06 -33.1567 -26.6965 -40.8035 -4133.38 45.6636 -19.2066 43.042 -3630.47 ENERGY: 2285 3133.6481 4031.8939 5607.0992 12.3506 -108783.4955 4658.3986 0.0000 0.0000 0.0000 -91340.1051 0.0000 -91340.1051 -91340.1051 0.0000 -3958.5265 -3970.9678 373612.4489 -3958.5265 -3970.9678 LINE MINIMIZER BRACKET: DX 0.000800028 0.00160006 DU -0.373301 11.9872 DUDX -3005.65 2246.76 12841.5 PRESSURE: 2286 -4151.16 -36.8687 -34.1106 -36.8687 -4148.56 43.4922 -34.1106 43.4922 -3634.05 GPRESSURE: 2286 -4164.93 -36.7943 -33.5076 -40.3194 -4157.51 46.3717 -31.9016 47.2088 -3644.13 ENERGY: 2286 3121.3238 4020.9013 5607.0877 11.8130 -108771.2243 4657.6875 0.0000 0.0000 0.0000 -91352.4110 0.0000 -91352.4110 -91352.4110 0.0000 -3977.9236 -3988.8554 373612.4489 -3977.9236 -3988.8554 LINE MINIMIZER BRACKET: DX 0.000468803 0.000331225 DU -0.691963 0.318662 DUDX -3005.65 69.2156 2246.76 PRESSURE: 2287 -4151.75 -36.9966 -34.3987 -36.9966 -4149.45 43.5415 -34.3987 43.5415 -3634.43 GPRESSURE: 2287 -4165.32 -36.87 -33.6643 -40.2959 -4158.1 46.3945 -32.1993 47.3152 -3644.45 ENERGY: 2287 3121.2365 4020.7056 5607.0931 11.8084 -108770.9238 4657.6882 0.0000 0.0000 0.0000 -91352.3919 0.0000 -91352.3919 -91352.3919 0.0000 -3978.5429 -3989.2913 373612.4489 -3978.5429 -3989.2913 LINE MINIMIZER BRACKET: DX 4.68803e-05 0.000331225 DU -0.0191087 0.318662 DUDX -238.519 69.2156 2246.76 PRESSURE: 2288 -4151.22 -36.8819 -34.1375 -36.8819 -4148.65 43.4969 -34.1375 43.4969 -3634.09 GPRESSURE: 2288 -4164.97 -36.8023 -33.5214 -40.3172 -4157.56 46.3735 -31.9294 47.2194 -3644.16 ENERGY: 2288 3121.3147 4020.8816 5607.0883 11.8125 -108771.1932 4657.6875 0.0000 0.0000 0.0000 -91352.4087 0.0000 -91352.4087 -91352.4087 0.0000 -3977.9842 -3988.8979 373612.4489 -3977.9842 -3988.8979 LINE MINIMIZER BRACKET: DX 4.68803e-06 0.000331225 DU -0.00229853 0.318662 DUDX 38.4582 69.2156 2246.76 PRESSURE: 2289 -4151.16 -36.8687 -34.1106 -36.8687 -4148.56 43.4922 -34.1106 43.4922 -3634.05 GPRESSURE: 2289 -4164.93 -36.7943 -33.5076 -40.3194 -4157.51 46.3717 -31.9016 47.2088 -3644.13 ENERGY: 2289 3121.3238 4020.9013 5607.0877 11.8130 -108771.2243 4657.6875 0.0000 0.0000 0.0000 -91352.4110 0.0000 -91352.4110 -91352.4110 0.0000 -3977.9236 -3988.8554 373612.4489 -3977.9236 -3988.8554 LINE MINIMIZER REDUCING GRADIENT FROM 9175.78 TO 9.17578 PRESSURE: 2290 -4153.54 -40.7212 -34.6046 -40.7212 -4152.66 48.6288 -34.6046 48.6288 -3643.49 GPRESSURE: 2290 -4166.47 -38.5649 -33.5271 -42.3702 -4162.01 50.2123 -32.011 49.6078 -3648.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2290 3122.0674 4021.2967 5606.9271 11.9628 -108777.2517 4658.0193 0.0000 0.0000 0.0000 -91356.9784 0.0000 -91356.9784 -91356.9784 0.0000 -3983.2310 -3992.4898 373612.4489 -3983.2310 -3992.4898 PRESSURE: 2291 -4158.45 -44.5455 -34.9847 -44.5455 -4159.1 53.7087 -34.9847 53.7087 -3655.15 GPRESSURE: 2291 -4168.29 -40.2906 -33.4568 -44.3771 -4166.45 53.961 -32.025 51.9377 -3653.97 ENERGY: 2291 3125.9483 4022.7591 5606.8389 12.2042 -108783.3430 4658.6368 0.0000 0.0000 0.0000 -91356.9558 0.0000 -91356.9558 -91356.9558 0.0000 -3990.9014 -3996.2363 373612.4489 -3990.9014 -3996.2363 LINE MINIMIZER BRACKET: DX 0.000729872 0.000729872 DU -4.56737 0.0225948 DUDX -9175.78 -3039.22 3133.65 PRESSURE: 2292 -4155.68 -42.6146 -34.8103 -42.6146 -4155.55 51.127 -34.8103 51.127 -3648.98 GPRESSURE: 2292 -4167.37 -39.4196 -33.5071 -43.3678 -4164.21 52.0536 -32.0286 50.7464 -3651.43 ENERGY: 2292 3123.5954 4021.8871 5606.8744 12.0708 -108780.2614 4658.2883 0.0000 0.0000 0.0000 -91357.5454 0.0000 -91357.5454 -91357.5454 0.0000 -3986.7357 -3994.3343 373612.4489 -3986.7357 -3994.3343 LINE MINIMIZER BRACKET: DX 0.000361256 0.000368616 DU -0.567043 0.589638 DUDX -3039.22 10.6618 3133.65 PRESSURE: 2293 -4155.42 -42.4424 -34.788 -42.4424 -4155.24 50.8837 -34.788 50.8837 -3648.38 GPRESSURE: 2293 -4167.26 -39.353 -33.5065 -43.2849 -4163.99 51.8767 -32.0243 50.6391 -3651.16 ENERGY: 2293 3123.4080 4021.8163 5606.8789 12.0590 -108779.9465 4658.2582 0.0000 0.0000 0.0000 -91357.5261 0.0000 -91357.5261 -91357.5261 0.0000 -3986.3454 -3994.1351 373612.4489 -3986.3454 -3994.1351 LINE MINIMIZER BRACKET: DX 3.61256e-05 0.000368616 DU -0.0193042 0.589638 DUDX -294.841 10.6618 3133.65 PRESSURE: 2294 -4155.65 -42.5973 -34.8084 -42.5973 -4155.52 51.1013 -34.8084 51.1013 -3648.92 GPRESSURE: 2294 -4167.36 -39.4127 -33.5072 -43.3595 -4164.19 52.035 -32.0286 50.734 -3651.4 ENERGY: 2294 3123.5763 4021.8799 5606.8748 12.0696 -108780.2300 4658.2853 0.0000 0.0000 0.0000 -91357.5441 0.0000 -91357.5441 -91357.5441 0.0000 -3986.6965 -3994.3143 373612.4489 -3986.6965 -3994.3143 LINE MINIMIZER BRACKET: DX 3.61256e-06 0.000368616 DU -0.00134138 0.589638 DUDX -19.8833 10.6618 3133.65 PRESSURE: 2295 -4155.68 -42.6135 -34.8115 -42.6135 -4155.55 51.1241 -34.8115 51.1241 -3648.97 GPRESSURE: 2295 -4167.37 -39.4197 -33.5085 -43.3677 -4164.21 52.0514 -32.03 50.7449 -3651.42 ENERGY: 2295 3123.5935 4021.8864 5606.8744 12.0707 -108780.2601 4658.2880 0.0000 0.0000 0.0000 -91357.5471 0.0000 -91357.5471 -91357.5471 0.0000 -3986.7336 -3994.3342 373612.4489 -3986.7336 -3994.3342 LINE MINIMIZER BRACKET: DX 3.25131e-06 3.61256e-07 DU -0.00302731 0.00168593 DUDX -19.8833 7.61765 10.6618 LINE MINIMIZER REDUCING GRADIENT FROM 10695.7 TO 10.6957 PRESSURE: 2296 -4153.12 -43.3375 -32.372 -43.3375 -4153.45 48.8937 -32.372 48.8937 -3644 GPRESSURE: 2296 -4165.68 -39.9557 -31.5693 -43.6585 -4162.14 50.1498 -30.5244 48.1554 -3647.62 ENERGY: 2296 3123.8403 4019.7437 5606.7827 12.0847 -108781.2395 4658.2674 0.0000 0.0000 0.0000 -91360.5206 0.0000 -91360.5206 -91360.5206 0.0000 -3983.5214 -3991.8123 373612.4489 -3983.5214 -3991.8123 PRESSURE: 2297 -4151.38 -44.0949 -30.0089 -44.0949 -4152.06 46.7032 -30.0089 46.7032 -3639.7 GPRESSURE: 2297 -4164.16 -40.5174 -29.7145 -43.9737 -4160.09 48.2882 -29.1059 45.6034 -3643.85 ENERGY: 2297 3124.9078 4017.8863 5606.7097 12.1170 -108782.3080 4658.3342 0.0000 0.0000 0.0000 -91362.3531 0.0000 -91362.3531 -91362.3531 0.0000 -3981.0452 -3989.3700 373612.4489 -3981.0452 -3989.3700 PRESSURE: 2298 -4149.81 -45.6486 -25.1463 -45.6486 -4151.63 42.2437 -25.1463 42.2437 -3633.18 GPRESSURE: 2298 -4161.12 -41.6505 -25.9092 -44.6165 -4156.23 44.487 -26.166 40.423 -3636.57 ENERGY: 2298 3129.5072 4015.0274 5606.6194 12.2361 -108784.6289 4658.7406 0.0000 0.0000 0.0000 -91362.4982 0.0000 -91362.4982 -91362.4982 0.0000 -3978.2074 -3984.6375 373612.4489 -3978.2074 -3984.6375 PRESSURE: 2299 -4155.01 -48.7691 -15.2081 -48.7691 -4158.9 33.2553 -15.2081 33.2553 -3627.83 GPRESSURE: 2299 -4155.63 -43.8344 -18.2266 -45.7911 -4148.15 36.8027 -20.2283 29.9585 -3622.26 ENERGY: 2299 3148.6117 4012.7387 5606.6623 12.6931 -108789.6705 4660.7276 0.0000 0.0000 0.0000 -91348.2370 0.0000 -91348.2370 -91348.2370 0.0000 -3980.5791 -3975.3491 373612.4489 -3980.5791 -3975.3491 LINE MINIMIZER BRACKET: DX 0.000672657 0.00134531 DU -0.145146 14.2612 DUDX -3675.42 3386.29 17715.9 PRESSURE: 2300 -4150.15 -44.9149 -27.4413 -44.9149 -4151.51 44.3539 -27.4413 44.3539 -3635.92 GPRESSURE: 2300 -4162.47 -41.1191 -27.7019 -44.3178 -4158.07 46.2884 -27.5505 42.8743 -3639.98 TIMING: 2300 CPU: 376.147, 0.159016/step Wall: 376.147, 0.159016/step, 0.0750908 hours remaining, 2588.957031 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 3126.9357 4016.2290 5606.6526 12.1710 -108783.5063 4658.5034 0.0000 0.0000 0.0000 -91363.0147 0.0000 -91363.0147 -91363.0147 0.0000 -3979.1898 -3986.8375 373612.4489 -3979.1898 -3986.8375 LINE MINIMIZER BRACKET: DX 0.000356476 0.000316181 DU -0.661637 0.516492 DUDX -3675.42 60.6531 3386.29 PRESSURE: 2301 -4150.23 -44.8329 -27.698 -44.8329 -4151.55 44.5755 -27.698 44.5755 -3636.24 GPRESSURE: 2301 -4162.63 -41.0582 -27.9031 -44.2835 -4158.3 46.4744 -27.7051 43.1342 -3640.34 ENERGY: 2301 3126.6913 4016.3803 5606.6573 12.1647 -108783.3835 4658.4818 0.0000 0.0000 0.0000 -91363.0080 0.0000 -91363.0080 -91363.0080 0.0000 -3979.3398 -3987.0885 373612.4489 -3979.3398 -3987.0885 LINE MINIMIZER BRACKET: DX 3.56476e-05 0.000316181 DU -0.00671435 0.516492 DUDX -313.499 60.6531 3386.29 PRESSURE: 2302 -4150.16 -44.9008 -27.4731 -44.9008 -4151.51 44.3836 -27.4731 44.3836 -3635.95 GPRESSURE: 2302 -4162.49 -41.1076 -27.7269 -44.3098 -4158.1 46.3138 -27.57 42.9085 -3640.02 ENERGY: 2302 3126.9054 4016.2473 5606.6531 12.1702 -108783.4924 4658.5007 0.0000 0.0000 0.0000 -91363.0157 0.0000 -91363.0157 -91363.0157 0.0000 -3979.2087 -3986.8690 373612.4489 -3979.2087 -3986.8690 LINE MINIMIZER BRACKET: DX 3.13061e-05 4.34152e-06 DU -0.00767865 0.000964295 DUDX -313.499 15.0704 60.6531 PRESSURE: 2303 -4150.17 -44.8933 -27.4933 -44.8933 -4151.52 44.4014 -27.4933 44.4014 -3635.98 GPRESSURE: 2303 -4162.51 -41.1017 -27.742 -44.3063 -4158.12 46.3284 -27.5809 42.9297 -3640.04 ENERGY: 2303 3126.8837 4016.2605 5606.6535 12.1697 -108783.4824 4658.4988 0.0000 0.0000 0.0000 -91363.0163 0.0000 -91363.0163 -91363.0163 0.0000 -3979.2224 -3986.8918 373612.4489 -3979.2224 -3986.8918 LINE MINIMIZER BRACKET: DX 2.81755e-05 3.13061e-06 DU -0.00830268 0.00062403 DUDX -313.499 -17.8238 15.0704 PRESSURE: 2304 -4150.16 -44.8951 -27.4916 -44.8951 -4151.52 44.4004 -27.4916 44.4004 -3635.97 GPRESSURE: 2304 -4162.5 -41.1035 -27.7409 -44.3077 -4158.12 46.3276 -27.5802 42.9284 -3640.04 ENERGY: 2304 3126.8859 4016.2591 5606.6535 12.1697 -108783.4823 4658.4990 0.0000 0.0000 0.0000 -91363.0151 0.0000 -91363.0151 -91363.0151 0.0000 -3979.2199 -3986.8883 373612.4489 -3979.2199 -3986.8883 LINE MINIMIZER BRACKET: DX 2.81755e-05 3.13061e-07 DU -0.00830268 0.00115925 DUDX -313.499 -17.8238 -14.526 PRESSURE: 2305 -4150.17 -44.8933 -27.4933 -44.8933 -4151.52 44.4014 -27.4933 44.4014 -3635.98 GPRESSURE: 2305 -4162.51 -41.1017 -27.742 -44.3063 -4158.12 46.3284 -27.5809 42.9297 -3640.04 ENERGY: 2305 3126.8837 4016.2605 5606.6535 12.1697 -108783.4824 4658.4988 0.0000 0.0000 0.0000 -91363.0163 0.0000 -91363.0163 -91363.0163 0.0000 -3979.2224 -3986.8918 373612.4489 -3979.2224 -3986.8918 LINE MINIMIZER REDUCING GRADIENT FROM 8818.15 TO 8.81815 PRESSURE: 2306 -4151.83 -41.9621 -26.2953 -41.9621 -4156 43.6972 -26.2953 43.6972 -3632.3 GPRESSURE: 2306 -4164.42 -38.5426 -28.4493 -41.7828 -4162.33 44.5231 -29.1193 41.0583 -3638.45 ENERGY: 2306 3126.5647 4010.3229 5606.6601 12.0214 -108781.8942 4658.8515 0.0000 0.0000 0.0000 -91367.4736 0.0000 -91367.4736 -91367.4736 0.0000 -3980.0421 -3988.3984 373612.4489 -3980.0421 -3988.3984 PRESSURE: 2307 -4155.71 -38.9406 -24.9403 -38.9406 -4162.67 42.9766 -24.9403 42.9766 -3630.66 GPRESSURE: 2307 -4166.39 -35.8206 -29.0624 -39.0902 -4166.4 42.7041 -30.5546 39.1517 -3636.85 ENERGY: 2307 3128.9788 4005.3124 5606.7437 11.9976 -108780.3539 4659.5278 0.0000 0.0000 0.0000 -91367.7937 0.0000 -91367.7937 -91367.7937 0.0000 -3983.0124 -3989.8790 373612.4489 -3983.0124 -3989.8790 PRESSURE: 2308 -4170.86 -33.2336 -21.9734 -33.2336 -4183.4 41.6175 -21.9734 41.6175 -3633.96 GPRESSURE: 2308 -4171.18 -30.4986 -30.236 -33.8299 -4174.94 39.1055 -33.341 35.3656 -3634.14 ENERGY: 2308 3142.0217 3998.0777 5607.1336 12.3251 -108778.1144 4661.9273 0.0000 0.0000 0.0000 -91356.6290 0.0000 -91356.6290 -91356.6290 0.0000 -3996.0735 -3993.4206 373612.4489 -3996.0735 -3993.4206 LINE MINIMIZER BRACKET: DX 0.000732834 0.00146567 DU -0.320093 11.1647 DUDX -3340.62 2160.22 13282.5 PRESSURE: 2309 -4153.77 -40.2175 -25.5022 -40.2175 -4159.57 43.3009 -25.5022 43.3009 -3631.05 GPRESSURE: 2309 -4165.51 -36.981 -28.7963 -40.2379 -4164.66 43.4843 -29.9508 39.972 -3637.47 ENERGY: 2309 3127.6428 4007.2837 5606.6997 11.9923 -108780.9352 4659.2061 0.0000 0.0000 0.0000 -91368.1106 0.0000 -91368.1106 -91368.1106 0.0000 -3981.4612 -3989.2139 373612.4489 -3981.4612 -3989.2139 LINE MINIMIZER BRACKET: DX 0.000428044 0.00030479 DU -0.637075 0.316982 DUDX -3340.62 -131.21 2160.22 PRESSURE: 2310 -4153.96 -40.0931 -25.4616 -40.0931 -4159.87 43.2672 -25.4616 43.2672 -3630.99 GPRESSURE: 2310 -4165.61 -36.8688 -28.839 -40.127 -4164.85 43.4051 -30.0272 39.8893 -3637.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2310 3127.7551 4007.0793 5606.7035 11.9919 -108780.8856 4659.2357 0.0000 0.0000 0.0000 -91368.1202 0.0000 -91368.1202 -91368.1202 0.0000 -3981.6089 -3989.2901 373612.4489 -3981.6089 -3989.2901 LINE MINIMIZER BRACKET: DX 3.0479e-05 0.000274311 DU -0.0095456 0.326528 DUDX -131.21 97.6845 2160.22 PRESSURE: 2311 -4153.93 -40.1093 -25.4688 -40.1093 -4159.83 43.2706 -25.4688 43.2706 -3630.99 GPRESSURE: 2311 -4165.6 -36.8834 -28.8359 -40.1419 -4164.83 43.414 -30.0205 39.8987 -3637.41 ENERGY: 2311 3127.7415 4007.1035 5606.7030 11.9919 -108780.8876 4659.2321 0.0000 0.0000 0.0000 -91368.1155 0.0000 -91368.1155 -91368.1155 0.0000 -3981.5871 -3989.2767 373612.4489 -3981.5871 -3989.2767 LINE MINIMIZER BRACKET: DX 3.62318e-06 0.000274311 DU -0.00464917 0.326528 DUDX 70.4937 97.6845 2160.22 PRESSURE: 2312 -4153.96 -40.0931 -25.4616 -40.0931 -4159.87 43.2672 -25.4616 43.2672 -3630.99 GPRESSURE: 2312 -4165.61 -36.8688 -28.839 -40.127 -4164.85 43.4051 -30.0272 39.8893 -3637.41 ENERGY: 2312 3127.7551 4007.0793 5606.7035 11.9919 -108780.8856 4659.2357 0.0000 0.0000 0.0000 -91368.1202 0.0000 -91368.1202 -91368.1202 0.0000 -3981.6089 -3989.2901 373612.4489 -3981.6089 -3989.2901 LINE MINIMIZER REDUCING GRADIENT FROM 7806.41 TO 7.80641 PRESSURE: 2313 -4164.03 -41.1616 -28.5577 -41.1616 -4166.32 44.7337 -28.5577 44.7337 -3646.9 GPRESSURE: 2313 -4166.82 -37.845 -30.9897 -40.9005 -4164.21 42.372 -33.7969 38.4518 -3642.77 ENERGY: 2313 3127.8940 4003.2692 5606.7461 11.9035 -108781.7725 4659.9842 0.0000 0.0000 0.0000 -91371.9754 0.0000 -91371.9754 -91371.9754 0.0000 -3992.4174 -3991.2684 373612.4489 -3992.4174 -3991.2684 PRESSURE: 2314 -4176.23 -42.2661 -31.6723 -42.2661 -4175.11 46.2578 -31.6723 46.2578 -3664.71 GPRESSURE: 2314 -4168.27 -38.8223 -33.1952 -41.6697 -4163.88 41.3415 -37.6135 37.0187 -3648.32 ENERGY: 2314 3130.7553 4000.5267 5606.8435 11.9015 -108782.8886 4661.0295 0.0000 0.0000 0.0000 -91371.8321 0.0000 -91371.8321 -91371.8321 0.0000 -4005.3510 -3993.4876 373612.4489 -4005.3510 -3993.4876 LINE MINIMIZER BRACKET: DX 0.000756555 0.000756555 DU -3.85523 0.143273 DUDX -7806.41 -2421.91 2999.53 PRESSURE: 2315 -4169.42 -41.6909 -29.9994 -41.6909 -4170.13 45.378 -29.9994 45.378 -3654.9 GPRESSURE: 2315 -4167.46 -38.3218 -32.0053 -41.2806 -4164.05 41.836 -35.5609 37.7347 -3645.29 ENERGY: 2315 3128.8819 4001.8645 5606.7844 11.8917 -108782.2579 4660.4312 0.0000 0.0000 0.0000 -91372.4042 0.0000 -91372.4042 -91372.4042 0.0000 -3998.1479 -3992.2664 373612.4489 -3998.1479 -3992.2664 LINE MINIMIZER BRACKET: DX 0.000350844 0.000405711 DU -0.428801 0.572075 DUDX -2421.91 87.3689 2999.53 PRESSURE: 2316 -4168.86 -41.6487 -29.8476 -41.6487 -4169.74 45.3039 -29.8476 45.3039 -3654.09 GPRESSURE: 2316 -4167.39 -38.2858 -31.895 -41.2537 -4164.07 41.8801 -35.3759 37.7966 -3645.04 ENERGY: 2316 3128.7567 4001.9946 5606.7801 11.8921 -108782.2118 4660.3836 0.0000 0.0000 0.0000 -91372.4047 0.0000 -91372.4047 -91372.4047 0.0000 -3997.5591 -3992.1693 373612.4489 -3997.5591 -3992.1693 LINE MINIMIZER BRACKET: DX 0.00031576 3.50844e-05 DU -0.429314 0.000512392 DUDX -2421.91 -163.818 87.3689 PRESSURE: 2317 -4169.11 -41.6732 -29.9208 -41.6732 -4169.91 45.3429 -29.9208 45.3429 -3654.46 GPRESSURE: 2317 -4167.42 -38.3073 -31.9492 -41.2705 -4164.06 41.8646 -35.4646 37.7732 -3645.16 ENERGY: 2317 3128.8135 4001.9346 5606.7821 11.8919 -108782.2324 4660.4053 0.0000 0.0000 0.0000 -91372.4050 0.0000 -91372.4050 -91372.4050 0.0000 -3997.8283 -3992.2133 373612.4489 -3997.8283 -3992.2133 LINE MINIMIZER BRACKET: DX 1.61063e-05 1.89781e-05 DU -0.000320438 0.00083283 DUDX -163.818 -48.4613 87.3689 PRESSURE: 2318 -4169.2 -41.6774 -29.942 -41.6774 -4169.96 45.3545 -29.942 45.3545 -3654.57 GPRESSURE: 2318 -4167.44 -38.3106 -31.9643 -41.2733 -4164.05 41.8598 -35.4906 37.7658 -3645.19 ENERGY: 2318 3128.8312 4001.9161 5606.7827 11.8919 -108782.2383 4660.4121 0.0000 0.0000 0.0000 -91372.4043 0.0000 -91372.4043 -91372.4043 0.0000 -3997.9112 -3992.2264 373612.4489 -3997.9112 -3992.2264 LINE MINIMIZER BRACKET: DX 1.61063e-05 4.97971e-06 DU -0.000320438 0.000729105 DUDX -163.818 -48.4613 -12.8414 PRESSURE: 2319 -4169.11 -41.6732 -29.9208 -41.6732 -4169.91 45.3429 -29.9208 45.3429 -3654.46 GPRESSURE: 2319 -4167.42 -38.3073 -31.9492 -41.2705 -4164.06 41.8646 -35.4646 37.7732 -3645.16 ENERGY: 2319 3128.8135 4001.9346 5606.7821 11.8919 -108782.2324 4660.4053 0.0000 0.0000 0.0000 -91372.4050 0.0000 -91372.4050 -91372.4050 0.0000 -3997.8283 -3992.2133 373612.4489 -3997.8283 -3992.2133 LINE MINIMIZER REDUCING GRADIENT FROM 7916.98 TO 7.91698 PRESSURE: 2320 -4178.8 -40.7724 -29.0993 -40.7724 -4177.37 44.1794 -29.0993 44.1794 -3658.39 GPRESSURE: 2320 -4170.86 -37.7518 -29.9344 -40.6986 -4165.92 41.629 -33.7415 36.9322 -3644.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320 3129.6633 4001.2441 5606.7268 11.8081 -108785.0473 4660.6860 0.0000 0.0000 0.0000 -91374.9191 0.0000 -91374.9191 -91374.9191 0.0000 -4004.8537 -3993.9061 373612.4489 -4004.8537 -3993.9061 PRESSURE: 2321 -4189.03 -39.867 -28.2254 -39.867 -4185.27 43.0423 -28.2254 43.0423 -3662.75 GPRESSURE: 2321 -4174.37 -37.1913 -27.8815 -40.1183 -4167.72 41.4106 -31.976 36.105 -3644.72 ENERGY: 2321 3131.2124 4000.7701 5606.6850 11.7381 -108787.8686 4661.0361 0.0000 0.0000 0.0000 -91376.4268 0.0000 -91376.4268 -91376.4268 0.0000 -4012.3518 -3995.6038 373612.4489 -4012.3518 -3995.6038 PRESSURE: 2322 -4210.96 -37.9775 -26.4296 -37.9775 -4202.6 40.7583 -26.4296 40.7583 -3673.03 GPRESSURE: 2322 -4181.45 -35.9841 -23.7555 -38.8642 -4171.36 40.9264 -28.4187 34.411 -3644.51 ENERGY: 2322 3136.4133 4000.4713 5606.6428 11.6395 -108793.6291 4661.9515 0.0000 0.0000 0.0000 -91376.5106 0.0000 -91376.5106 -91376.5106 0.0000 -4028.8630 -3999.1095 373612.4489 -4028.8630 -3999.1095 PRESSURE: 2323 -4260.55 -34.0306 -22.8539 -34.0306 -4243 36.4219 -22.8539 36.4219 -3699.15 GPRESSURE: 2323 -4195.66 -33.3965 -15.6593 -36.1571 -4178.39 40.0545 -21.426 31.0851 -3644.44 ENERGY: 2323 3155.2739 4002.4693 5606.7265 11.6074 -108805.2839 4664.6953 0.0000 0.0000 0.0000 -91364.5116 0.0000 -91364.5116 -91364.5116 0.0000 -4067.5659 -4006.1620 373612.4489 -4067.5659 -4006.1620 LINE MINIMIZER BRACKET: DX 0.00074248 0.00148496 DU -0.0837851 11.9991 DUDX -2635.31 2680.65 13450.1 PRESSURE: 2324 -4200.17 -38.9284 -27.3003 -38.9284 -4193.97 41.8525 -27.3003 41.8525 -3667.85 GPRESSURE: 2324 -4178.02 -36.6087 -25.7393 -39.5125 -4169.55 41.1619 -30.1285 35.2298 -3644.59 ENERGY: 2324 3133.5675 4000.5067 5606.6562 11.6799 -108790.8228 4661.4759 0.0000 0.0000 0.0000 -91376.9365 0.0000 -91376.9365 -91376.9365 0.0000 -4020.6656 -3997.3859 373612.4489 -4020.6656 -3997.3859 LINE MINIMIZER BRACKET: DX 0.000386236 0.000356243 DU -0.509662 0.425877 DUDX -2635.31 125.179 2680.65 PRESSURE: 2325 -4199.04 -39.0283 -27.392 -39.0283 -4193.09 41.9574 -27.392 41.9574 -3667.32 GPRESSURE: 2325 -4177.66 -36.6723 -25.952 -39.5779 -4169.38 41.173 -30.3123 35.3038 -3644.6 ENERGY: 2325 3133.2979 4000.5225 5606.6584 11.6851 -108790.5324 4661.4284 0.0000 0.0000 0.0000 -91376.9402 0.0000 -91376.9402 -91376.9402 0.0000 -4019.8168 -3997.2129 373612.4489 -4019.8168 -3997.2129 LINE MINIMIZER BRACKET: DX 0.000347613 3.86236e-05 DU -0.51331 0.00364723 DUDX -2635.31 -151.29 125.179 PRESSURE: 2326 -4199.38 -39.0012 -27.3585 -39.0012 -4193.36 41.9181 -27.3585 41.9181 -3667.49 GPRESSURE: 2326 -4177.77 -36.6562 -25.881 -39.5613 -4169.43 41.1625 -30.2508 35.2744 -3644.6 ENERGY: 2326 3133.3801 4000.5174 5606.6577 11.6835 -108790.6190 4661.4429 0.0000 0.0000 0.0000 -91376.9374 0.0000 -91376.9374 -91376.9374 0.0000 -4020.0747 -3997.2633 373612.4489 -4020.0747 -3997.2633 LINE MINIMIZER BRACKET: DX 0.000347613 1.18903e-05 DU -0.51331 0.00271198 DUDX -2635.31 -151.29 -66.1797 PRESSURE: 2327 -4199.04 -39.0283 -27.392 -39.0283 -4193.09 41.9574 -27.392 41.9574 -3667.32 GPRESSURE: 2327 -4177.66 -36.6723 -25.952 -39.5779 -4169.38 41.173 -30.3123 35.3038 -3644.6 ENERGY: 2327 3133.2979 4000.5225 5606.6584 11.6851 -108790.5324 4661.4284 0.0000 0.0000 0.0000 -91376.9402 0.0000 -91376.9402 -91376.9402 0.0000 -4019.8168 -3997.2129 373612.4489 -4019.8168 -3997.2129 LINE MINIMIZER REDUCING GRADIENT FROM 8027.52 TO 8.02752 PRESSURE: 2328 -4202.34 -36.2079 -33.1389 -36.2079 -4198.15 42.1495 -33.1389 42.1495 -3677.31 GPRESSURE: 2328 -4174.95 -34.8651 -29.8401 -37.5195 -4169.77 42.1787 -32.9778 36.6946 -3653.59 ENERGY: 2328 3133.3319 4001.3455 5606.5468 11.6290 -108796.0206 4661.9608 0.0000 0.0000 0.0000 -91381.2066 0.0000 -91381.2066 -91381.2066 0.0000 -4025.9299 -3999.4372 373612.4489 -4025.9299 -3999.4372 PRESSURE: 2329 -4207.44 -33.458 -38.885 -33.458 -4205.03 42.3796 -38.885 42.3796 -3689.15 GPRESSURE: 2329 -4172.18 -33.0974 -33.7957 -35.5125 -4170.06 43.1938 -35.6915 38.0783 -3662.7 ENERGY: 2329 3135.5923 4002.9385 5606.4865 11.6417 -108801.5346 4662.7821 0.0000 0.0000 0.0000 -91382.0934 0.0000 -91382.0934 -91382.0934 0.0000 -4033.8751 -4001.6465 373612.4489 -4033.8751 -4001.6465 PRESSURE: 2330 -4223.73 -27.8348 -50.4076 -27.8348 -4224.75 43.1971 -50.4076 43.1971 -3718.6 GPRESSURE: 2330 -4167.1 -29.3213 -41.9605 -31.2843 -4170.74 45.4944 -41.3361 41.064 -3681.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2330 3146.8025 4008.4313 5606.5220 11.8735 -108813.0910 4665.3463 0.0000 0.0000 0.0000 -91374.1154 0.0000 -91374.1154 -91374.1154 0.0000 -4055.6943 -4006.4194 373612.4489 -4055.6943 -4006.4194 LINE MINIMIZER BRACKET: DX 0.00072972 0.00145944 DU -0.88676 7.97799 DUDX -3536.11 974.141 10083.5 PRESSURE: 2331 -4206.13 -34.0547 -37.5952 -34.0547 -4203.34 42.3158 -37.5952 42.3158 -3686.34 GPRESSURE: 2331 -4172.78 -33.4797 -32.8991 -35.9464 -4170 42.9595 -35.071 37.762 -3660.65 ENERGY: 2331 3134.8969 4002.5176 5606.4954 11.6330 -108800.2919 4662.5737 0.0000 0.0000 0.0000 -91382.1753 0.0000 -91382.1753 -91382.1753 0.0000 -4031.9352 -4001.1429 373612.4489 -4031.9352 -4001.1429 LINE MINIMIZER BRACKET: DX 0.000567377 0.000162343 DU -0.968677 0.081917 DUDX -3536.11 -31.1666 974.141 PRESSURE: 2332 -4206.25 -34.0009 -37.7243 -34.0009 -4203.5 42.3136 -37.7243 42.3136 -3686.61 GPRESSURE: 2332 -4172.71 -33.4469 -32.9885 -35.9093 -4170.01 42.9738 -35.1328 37.7849 -3660.84 ENERGY: 2332 3134.9614 4002.5579 5606.4944 11.6337 -108800.4114 4662.5939 0.0000 0.0000 0.0000 -91382.1700 0.0000 -91382.1700 -91382.1700 0.0000 -4032.1202 -4001.1881 373612.4489 -4032.1202 -4001.1881 LINE MINIMIZER BRACKET: DX 0.000567377 1.62343e-05 DU -0.968677 0.00536414 DUDX -3536.11 -31.1666 69.3081 PRESSURE: 2333 -4206.14 -34.0485 -37.6081 -34.0485 -4203.35 42.3164 -37.6081 42.3164 -3686.37 GPRESSURE: 2333 -4172.77 -33.4757 -32.908 -35.9419 -4170 42.9618 -35.0771 37.7651 -3660.67 ENERGY: 2333 3134.9033 4002.5216 5606.4953 11.6330 -108800.3043 4662.5758 0.0000 0.0000 0.0000 -91382.1753 0.0000 -91382.1753 -91382.1753 0.0000 -4031.9542 -4001.1480 373612.4489 -4031.9542 -4001.1480 LINE MINIMIZER BRACKET: DX 0.000567377 1.62343e-06 DU -0.968677 3.25443e-05 DUDX -3536.11 -31.1666 -21.1188 PRESSURE: 2334 -4206.13 -34.0547 -37.5952 -34.0547 -4203.34 42.3158 -37.5952 42.3158 -3686.34 GPRESSURE: 2334 -4172.78 -33.4797 -32.8991 -35.9464 -4170 42.9595 -35.071 37.762 -3660.65 ENERGY: 2334 3134.8969 4002.5176 5606.4954 11.6330 -108800.2919 4662.5737 0.0000 0.0000 0.0000 -91382.1753 0.0000 -91382.1753 -91382.1753 0.0000 -4031.9352 -4001.1429 373612.4489 -4031.9352 -4001.1429 LINE MINIMIZER REDUCING GRADIENT FROM 9800.68 TO 9.80068 PRESSURE: 2335 -4200.85 -34.7977 -37.4417 -34.7977 -4191.99 43.2336 -37.4417 43.2336 -3674.14 GPRESSURE: 2335 -4175.51 -36.1287 -34.0639 -38.4245 -4167.2 44.6253 -34.5249 39.9624 -3657.2 ENERGY: 2335 3131.4596 4004.9537 5606.3976 11.6914 -108804.2255 4663.1256 0.0000 0.0000 0.0000 -91386.5976 0.0000 -91386.5976 -91386.5976 0.0000 -4022.3243 -3999.9688 373612.4489 -4022.3243 -3999.9688 PRESSURE: 2336 -4197.91 -35.5625 -36.9999 -35.5625 -4183.11 44.2605 -36.9999 44.2605 -3664.24 GPRESSURE: 2336 -4178.27 -38.7699 -35.0522 -40.9209 -4164.46 46.3796 -33.7878 42.2415 -3653.87 ENERGY: 2336 3130.8026 4008.2334 5606.3510 11.8104 -108808.2820 4664.0195 0.0000 0.0000 0.0000 -91387.0651 0.0000 -91387.0651 -91387.0651 0.0000 -4015.0859 -3998.8654 373612.4489 -4015.0859 -3998.8654 PRESSURE: 2337 -4199.95 -37.0849 -35.3277 -37.0849 -4172.44 46.5904 -35.3277 46.5904 -3651.01 GPRESSURE: 2337 -4184.7 -43.9853 -36.5769 -45.884 -4158.85 50.0945 -31.8293 46.9854 -3647.28 ENERGY: 2337 3137.8659 4017.3198 5606.4097 12.2307 -108816.8762 4666.9083 0.0000 0.0000 0.0000 -91376.1419 0.0000 -91376.1419 -91376.1419 0.0000 -4007.7992 -3996.9425 373612.4489 -4007.7992 -3996.9425 LINE MINIMIZER BRACKET: DX 0.000647158 0.00129432 DU -0.467536 10.9232 DUDX -3742.68 2351.53 14700.6 PRESSURE: 2338 -4198.78 -35.2678 -37.2029 -35.2678 -4186.23 43.8423 -37.2029 43.8423 -3667.81 GPRESSURE: 2338 -4177.24 -37.7609 -34.6951 -39.964 -4165.52 45.6839 -34.094 41.3431 -3655.18 ENERGY: 2338 3130.7252 4006.8794 5606.3628 11.7578 -108806.7480 4663.6361 0.0000 0.0000 0.0000 -91387.3867 0.0000 -91387.3867 -91387.3867 0.0000 -4017.6082 -3999.3140 373612.4489 -4017.6082 -3999.3140 LINE MINIMIZER BRACKET: DX 0.000399626 0.000247531 DU -0.789144 0.321608 DUDX -3742.68 15.6873 2351.53 PRESSURE: 2339 -4198.93 -35.2021 -37.2337 -35.2021 -4186.77 43.7834 -37.2337 43.7834 -3668.39 GPRESSURE: 2339 -4177.05 -37.5787 -34.6358 -39.7913 -4165.69 45.5809 -34.1431 41.2071 -3655.37 ENERGY: 2339 3130.7509 4006.6723 5606.3654 11.7501 -108806.4829 4663.5790 0.0000 0.0000 0.0000 -91387.3651 0.0000 -91387.3651 -91387.3651 0.0000 -4018.0280 -3999.3675 373612.4489 -4018.0280 -3999.3675 LINE MINIMIZER BRACKET: DX 3.99626e-05 0.000247531 DU -0.021664 0.321608 DUDX -361.028 15.6873 2351.53 PRESSURE: 2340 -4198.79 -35.2664 -37.2074 -35.2664 -4186.28 43.8418 -37.2074 43.8418 -3667.86 GPRESSURE: 2340 -4177.22 -37.7475 -34.691 -39.9518 -4165.53 45.6789 -34.1 41.3349 -3655.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340 3130.7273 4006.8585 5606.3630 11.7570 -108806.7155 4663.6303 0.0000 0.0000 0.0000 -91387.3793 0.0000 -91387.3793 -91387.3793 0.0000 -4017.6435 -3999.3130 373612.4489 -4017.6435 -3999.3130 LINE MINIMIZER BRACKET: DX 3.99626e-06 0.000247531 DU -0.00745724 0.321608 DUDX -21.9527 15.6873 2351.53 PRESSURE: 2341 -4198.78 -35.2672 -37.2036 -35.2672 -4186.24 43.8423 -37.2036 43.8423 -3667.82 GPRESSURE: 2341 -4177.24 -37.7591 -34.6949 -39.9623 -4165.52 45.6835 -34.0948 41.3424 -3655.19 ENERGY: 2341 3130.7254 4006.8773 5606.3628 11.7577 -108806.7460 4663.6355 0.0000 0.0000 0.0000 -91387.3873 0.0000 -91387.3873 -91387.3873 0.0000 -4017.6131 -3999.3152 373612.4489 -4017.6131 -3999.3152 LINE MINIMIZER BRACKET: DX 3.59664e-06 3.99626e-07 DU -0.00804444 0.000587204 DUDX -21.9527 11.9205 15.6873 PRESSURE: 2342 -4198.78 -35.2668 -37.2039 -35.2668 -4186.25 43.8417 -37.2039 43.8417 -3667.82 GPRESSURE: 2342 -4177.23 -37.7576 -34.6944 -39.9609 -4165.52 45.6825 -34.0952 41.3411 -3655.19 ENERGY: 2342 3130.7256 4006.8754 5606.3628 11.7576 -108806.7438 4663.6350 0.0000 0.0000 0.0000 -91387.3873 0.0000 -91387.3873 -91387.3873 0.0000 -4017.6169 -3999.3159 373612.4489 -4017.6169 -3999.3159 LINE MINIMIZER BRACKET: DX 3.23697e-06 3.59664e-07 DU -0.00805795 1.35022e-05 DUDX -21.9527 8.53197 11.9205 LINE MINIMIZER REDUCING GRADIENT FROM 8830.26 TO 8.83026 PRESSURE: 2343 -4181.55 -32.5755 -37.0193 -32.5755 -4174.02 40.462 -37.0193 40.462 -3652.87 GPRESSURE: 2343 -4175.66 -36.2029 -36.2096 -37.6158 -4167.78 44.2583 -34.6897 40.4621 -3650.75 ENERGY: 2343 3127.1491 4009.8925 5606.2643 11.8330 -108810.7947 4664.2406 0.0000 0.0000 0.0000 -91391.4153 0.0000 -91391.4153 -91391.4153 0.0000 -4002.8137 -3998.0646 373612.4489 -4002.8137 -3998.0646 PRESSURE: 2344 -4166.94 -29.8772 -36.6793 -29.8772 -4164.12 37.0496 -36.6793 37.0496 -3640.15 GPRESSURE: 2344 -4174.56 -34.6229 -37.6414 -35.2489 -4170.15 42.7697 -35.1947 39.518 -3646.52 ENERGY: 2344 3126.1532 4013.8445 5606.2173 11.9588 -108815.1432 4665.1629 0.0000 0.0000 0.0000 -91391.8064 0.0000 -91391.8064 -91391.8064 0.0000 -3990.4027 -3997.0750 373612.4489 -3990.4027 -3997.0750 PRESSURE: 2345 -4144.09 -24.6481 -35.9493 -24.6481 -4150.75 30.5347 -35.9493 30.5347 -3620.74 GPRESSURE: 2345 -4172.24 -31.5318 -40.7046 -30.6238 -4174.64 40.0449 -36.353 37.8599 -3638.03 ENERGY: 2345 3131.9393 4024.5539 5606.2780 12.3604 -108823.8994 4668.0182 0.0000 0.0000 0.0000 -91380.7496 0.0000 -91380.7496 -91380.7496 0.0000 -3971.8593 -3994.9704 373612.4489 -3971.8593 -3994.9704 LINE MINIMIZER BRACKET: DX 0.000674929 0.00134986 DU -0.391111 11.0568 DUDX -3220.87 2419.19 13835.3 PRESSURE: 2346 -4172.56 -30.9639 -36.8372 -30.9639 -4167.91 38.4437 -36.8372 38.4437 -3644.99 GPRESSURE: 2346 -4174.99 -35.2613 -37.0742 -36.2047 -4169.25 43.3922 -35.0072 39.9214 -3648.18 ENERGY: 2346 3126.2440 4012.1379 5606.2300 11.9020 -108813.3818 4664.7518 0.0000 0.0000 0.0000 -91392.1160 0.0000 -91392.1160 -91392.1160 0.0000 -3995.1512 -3997.4721 373612.4489 -3995.1512 -3997.4721 LINE MINIMIZER BRACKET: DX 0.000402678 0.000272251 DU -0.700727 0.309616 DUDX -3220.87 139.416 2419.19 PRESSURE: 2347 -4173.41 -31.122 -36.8638 -31.122 -4168.48 38.6295 -36.8638 38.6295 -3645.71 GPRESSURE: 2347 -4175.04 -35.3522 -36.9968 -36.3425 -4169.1 43.4642 -34.9829 39.9608 -3648.4 ENERGY: 2347 3126.2932 4011.8984 5606.2326 11.8943 -108813.1047 4664.6955 0.0000 0.0000 0.0000 -91392.0907 0.0000 -91392.0907 -91392.0907 0.0000 -3995.8650 -3997.5122 373612.4489 -3995.8650 -3997.5122 LINE MINIMIZER BRACKET: DX 4.02678e-05 0.000272251 DU -0.0253582 0.309616 DUDX -197.237 139.416 2419.19 PRESSURE: 2348 -4172.65 -30.9868 -36.8382 -30.9868 -4167.97 38.4648 -36.8382 38.4648 -3645.06 GPRESSURE: 2348 -4175 -35.2775 -37.0645 -36.226 -4169.24 43.402 -35.0027 39.9278 -3648.2 ENERGY: 2348 3126.2485 4012.1138 5606.2303 11.9012 -108813.3587 4664.7461 0.0000 0.0000 0.0000 -91392.1188 0.0000 -91392.1188 -91392.1188 0.0000 -3995.2270 -3997.4811 373612.4489 -3995.2270 -3997.4811 LINE MINIMIZER BRACKET: DX 3.62411e-05 4.02678e-06 DU -0.0281335 0.00277527 DUDX -197.237 105.736 139.416 PRESSURE: 2349 -4172.73 -30.9974 -36.8402 -30.9974 -4168.02 38.4867 -36.8402 38.4867 -3645.13 GPRESSURE: 2349 -4175.01 -35.2821 -37.0574 -36.2349 -4169.23 43.4138 -35.0004 39.9355 -3648.23 ENERGY: 2349 3126.2526 4012.0921 5606.2305 11.9005 -108813.3389 4664.7410 0.0000 0.0000 0.0000 -91392.1220 0.0000 -91392.1220 -91392.1220 0.0000 -3995.2963 -3997.4899 373612.4489 -3995.2963 -3997.4899 LINE MINIMIZER BRACKET: DX 3.2617e-05 3.62411e-06 DU -0.0313619 0.00322844 DUDX -197.237 75.4414 105.736 PRESSURE: 2350 -4172.8 -31.0119 -36.8412 -31.0119 -4168.07 38.4966 -36.8412 38.4966 -3645.19 GPRESSURE: 2350 -4175.01 -35.2916 -37.0498 -36.2476 -4169.22 43.4142 -34.9973 39.934 -3648.24 TIMING: 2350 CPU: 384.115, 0.159369/step Wall: 384.115, 0.159369/step, 0.0730443 hours remaining, 2588.371094 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: 2350 3126.2564 4012.0726 5606.2307 11.8999 -108813.3138 4664.7364 0.0000 0.0000 0.0000 -91392.1177 0.0000 -91392.1177 -91392.1177 0.0000 -3995.3514 -3997.4905 373612.4489 -3995.3514 -3997.4905 LINE MINIMIZER BRACKET: DX 3.2617e-06 3.62411e-06 DU -0.00432325 0.00322844 DUDX 48.1801 75.4414 105.736 PRESSURE: 2351 -4172.73 -30.9974 -36.8402 -30.9974 -4168.02 38.4867 -36.8402 38.4867 -3645.13 GPRESSURE: 2351 -4175.01 -35.2821 -37.0574 -36.2349 -4169.23 43.4138 -35.0004 39.9355 -3648.23 ENERGY: 2351 3126.2526 4012.0921 5606.2305 11.9005 -108813.3389 4664.7410 0.0000 0.0000 0.0000 -91392.1220 0.0000 -91392.1220 -91392.1220 0.0000 -3995.2963 -3997.4899 373612.4489 -3995.2963 -3997.4899 LINE MINIMIZER REDUCING GRADIENT FROM 7833.53 TO 7.83353 PRESSURE: 2352 -4162.7 -35.6294 -38.5271 -35.6294 -4153.99 41.4696 -38.5271 41.4696 -3643.77 GPRESSURE: 2352 -4172.68 -39.0801 -37.6173 -39.1931 -4161.37 43.825 -35.2925 41.5583 -3648.82 ENERGY: 2352 3125.2720 4014.7944 5606.1525 11.9927 -108819.7663 4665.8395 0.0000 0.0000 0.0000 -91395.7152 0.0000 -91395.7152 -91395.7152 0.0000 -3986.8203 -3994.2887 373612.4489 -3986.8203 -3994.2887 PRESSURE: 2353 -4154.67 -40.2689 -40.1495 -40.2689 -4141.96 44.6069 -40.1495 44.6069 -3644.38 GPRESSURE: 2353 -4170.4 -42.8516 -38.2262 -42.1425 -4153.57 44.3437 -35.6135 43.2775 -3649.59 ENERGY: 2353 3126.9917 4018.3422 5606.1368 12.1602 -108826.2632 4667.2117 0.0000 0.0000 0.0000 -91395.4206 0.0000 -91395.4206 -91395.4206 0.0000 -3980.3343 -3991.1873 373612.4489 -3980.3343 -3991.1873 LINE MINIMIZER BRACKET: DX 0.000701641 0.000701641 DU -3.59316 0.294615 DUDX -7833.53 -2371.83 3110.27 PRESSURE: 2354 -4159.11 -37.6137 -39.2528 -37.6137 -4148.66 42.7958 -39.2528 42.7958 -3643.76 GPRESSURE: 2354 -4171.77 -40.7019 -37.9006 -40.4627 -4158.08 44.0473 -35.4546 42.2885 -3649.1 ENERGY: 2354 3125.6725 4016.1982 5606.1382 12.0546 -108822.5382 4666.3884 0.0000 0.0000 0.0000 -91396.0863 0.0000 -91396.0863 -91396.0863 0.0000 -3983.8437 -3992.9810 373612.4489 -3983.8437 -3992.9810 LINE MINIMIZER BRACKET: DX 0.000298055 0.000403586 DU -0.371157 0.665772 DUDX -2371.83 -45.7993 3110.27 PRESSURE: 2355 -4158.62 -37.8838 -39.3349 -37.8838 -4147.96 42.9595 -39.3349 42.9595 -3643.79 GPRESSURE: 2355 -4171.61 -40.9203 -37.9233 -40.6355 -4157.62 44.0598 -35.4617 42.37 -3649.15 ENERGY: 2355 3125.7642 4016.4000 5606.1372 12.0641 -108822.9043 4666.4665 0.0000 0.0000 0.0000 -91396.0723 0.0000 -91396.0723 -91396.0723 0.0000 -3983.4575 -3992.7945 373612.4489 -3983.4575 -3992.7945 LINE MINIMIZER BRACKET: DX 0.000298055 4.03586e-05 DU -0.371157 0.0139937 DUDX -2371.83 -45.7993 269.421 PRESSURE: 2356 -4159.05 -37.6436 -39.2541 -37.6436 -4148.59 42.8107 -39.2541 42.8107 -3643.74 GPRESSURE: 2356 -4171.74 -40.7272 -37.8957 -40.4823 -4158.03 44.0472 -35.4483 42.295 -3649.09 ENERGY: 2356 3125.6813 4016.2182 5606.1381 12.0556 -108822.5649 4666.3961 0.0000 0.0000 0.0000 -91396.0756 0.0000 -91396.0756 -91396.0756 0.0000 -3983.7945 -3992.9523 373612.4489 -3983.7945 -3992.9523 LINE MINIMIZER BRACKET: DX 0.000298055 4.03586e-06 DU -0.371157 0.0107619 DUDX -2371.83 -45.7993 -14.2573 PRESSURE: 2357 -4159.11 -37.6137 -39.2528 -37.6137 -4148.66 42.7958 -39.2528 42.7958 -3643.76 GPRESSURE: 2357 -4171.77 -40.7019 -37.9006 -40.4627 -4158.08 44.0473 -35.4546 42.2885 -3649.1 ENERGY: 2357 3125.6725 4016.1982 5606.1382 12.0546 -108822.5382 4666.3884 0.0000 0.0000 0.0000 -91396.0863 0.0000 -91396.0863 -91396.0863 0.0000 -3983.8437 -3992.9810 373612.4489 -3983.8437 -3992.9810 LINE MINIMIZER REDUCING GRADIENT FROM 7150.04 TO 7.15004 PRESSURE: 2358 -4156.58 -37.2816 -40.2224 -37.2816 -4150.96 44.2155 -40.2224 44.2155 -3638.88 GPRESSURE: 2358 -4169.43 -39.5277 -38.554 -39.5702 -4159.98 44.6386 -36.3227 42.8559 -3645.23 ENERGY: 2358 3125.9112 4016.5622 5606.1065 12.0250 -108825.5400 4666.7363 0.0000 0.0000 0.0000 -91398.1987 0.0000 -91398.1987 -91398.1987 0.0000 -3982.1400 -3991.5481 373612.4489 -3982.1400 -3991.5481 PRESSURE: 2359 -4154.62 -36.9678 -41.2295 -36.9678 -4153.74 45.6338 -41.2295 45.6338 -3634.4 GPRESSURE: 2359 -4167.23 -38.3696 -39.2611 -38.692 -4161.92 45.2163 -37.2456 43.4119 -3641.36 ENERGY: 2359 3126.7682 4017.1050 5606.0877 12.0118 -108828.5901 4667.1440 0.0000 0.0000 0.0000 -91399.4733 0.0000 -91399.4733 -91399.4733 0.0000 -3980.9187 -3990.1726 373612.4489 -3980.9187 -3990.1726 PRESSURE: 2360 -4152.24 -36.1948 -43.013 -36.1948 -4160.72 48.4706 -43.013 48.4706 -3626.89 GPRESSURE: 2360 -4163.07 -35.9027 -40.5012 -36.7854 -4165.94 46.3443 -38.9186 44.4914 -3633.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2360 3130.3398 4018.7271 5606.0879 12.0350 -108834.8651 4668.1420 0.0000 0.0000 0.0000 -91399.5334 0.0000 -91399.5334 -91399.5334 0.0000 -3979.9509 -3987.6145 373612.4489 -3979.9509 -3987.6145 PRESSURE: 2361 -4152.85 -34.7065 -46.1844 -34.7065 -4180.22 54.4075 -46.1844 54.4075 -3617.27 GPRESSURE: 2361 -4154.87 -30.9585 -42.8187 -33.0038 -4174.2 48.7631 -42.0916 46.795 -3619.32 ENERGY: 2361 3144.9391 4024.1175 5606.2362 12.2794 -108847.6791 4670.8999 0.0000 0.0000 0.0000 -91389.2070 0.0000 -91389.2070 -91389.2070 0.0000 -3983.4444 -3982.7987 373612.4489 -3983.4444 -3982.7987 LINE MINIMIZER BRACKET: DX 0.000725643 0.00145129 DU -0.0600209 10.3264 DUDX -2415.12 2336.79 11918.9 PRESSURE: 2362 -4153.11 -36.5769 -42.1671 -36.5769 -4157.11 47.0931 -42.1671 47.0931 -3630.23 GPRESSURE: 2362 -4165.01 -37.1059 -39.907 -37.7169 -4163.98 45.7954 -38.1178 43.967 -3637.39 ENERGY: 2362 3128.3056 4017.8545 5606.0815 12.0156 -108831.7848 4667.6293 0.0000 0.0000 0.0000 -91399.8984 0.0000 -91399.8984 -91399.8984 0.0000 -3980.1514 -3988.7950 373612.4489 -3980.1514 -3988.7950 LINE MINIMIZER BRACKET: DX 0.000375225 0.000350418 DU -0.425045 0.365024 DUDX -2415.12 39.5098 2336.79 PRESSURE: 2363 -4153.22 -36.613 -42.0745 -36.613 -4156.75 46.9364 -42.0745 46.9364 -3630.61 GPRESSURE: 2363 -4165.21 -37.2286 -39.8418 -37.8125 -4163.77 45.7265 -38.0315 43.9005 -3637.76 ENERGY: 2363 3128.1221 4017.7709 5606.0815 12.0144 -108831.4483 4667.5778 0.0000 0.0000 0.0000 -91399.8816 0.0000 -91399.8816 -91399.8816 0.0000 -3980.1897 -3988.9145 373612.4489 -3980.1897 -3988.9145 LINE MINIMIZER BRACKET: DX 3.75225e-05 0.000350418 DU -0.0167538 0.365024 DUDX -206.237 39.5098 2336.79 PRESSURE: 2364 -4153.11 -36.5763 -42.158 -36.5763 -4157.08 47.0798 -42.158 47.0798 -3630.27 GPRESSURE: 2364 -4165.02 -37.114 -39.9002 -37.722 -4163.97 45.7911 -38.1092 43.963 -3637.43 ENERGY: 2364 3128.2870 4017.8460 5606.0815 12.0154 -108831.7512 4667.6241 0.0000 0.0000 0.0000 -91399.8971 0.0000 -91399.8971 -91399.8971 0.0000 -3980.1550 -3988.8069 373612.4489 -3980.1550 -3988.8069 LINE MINIMIZER BRACKET: DX 3.75225e-06 0.000350418 DU -0.00123565 0.365024 DUDX 14.9673 39.5098 2336.79 PRESSURE: 2365 -4153.11 -36.5769 -42.1671 -36.5769 -4157.11 47.0931 -42.1671 47.0931 -3630.23 GPRESSURE: 2365 -4165.01 -37.1059 -39.907 -37.7169 -4163.98 45.7954 -38.1178 43.967 -3637.39 ENERGY: 2365 3128.3056 4017.8545 5606.0815 12.0156 -108831.7848 4667.6293 0.0000 0.0000 0.0000 -91399.8984 0.0000 -91399.8984 -91399.8984 0.0000 -3980.1514 -3988.7950 373612.4489 -3980.1514 -3988.7950 LINE MINIMIZER REDUCING GRADIENT FROM 7957.74 TO 7.95774 PRESSURE: 2366 -4151.34 -36.4192 -40.9782 -36.4192 -4153.32 44.5867 -40.9782 44.5867 -3632.02 GPRESSURE: 2366 -4165.18 -37.3086 -40.2515 -37.9757 -4160 45.8506 -38.092 43.1999 -3640.04 ENERGY: 2366 3127.3810 4016.6810 5606.0323 11.9122 -108834.5231 4668.6204 0.0000 0.0000 0.0000 -91403.8963 0.0000 -91403.8963 -91403.8963 0.0000 -3978.8936 -3988.4033 373612.4489 -3978.8936 -3988.4033 PRESSURE: 2367 -4151.48 -36.26 -39.7621 -36.26 -4151.55 42.16 -39.7621 42.16 -3635.65 GPRESSURE: 2367 -4165.28 -37.5141 -40.6427 -38.2357 -4156.07 45.9497 -38.1213 42.4731 -3642.68 ENERGY: 2367 3128.2879 4016.2165 5606.0312 11.8716 -108837.3533 4669.8825 0.0000 0.0000 0.0000 -91405.0636 0.0000 -91405.0636 -91405.0636 0.0000 -3979.5603 -3988.0094 373612.4489 -3979.5603 -3988.0094 PRESSURE: 2368 -4157.79 -35.8526 -36.8541 -35.8526 -4153.89 37.3636 -36.8541 37.3636 -3648.62 GPRESSURE: 2368 -4165.64 -37.8208 -41.189 -38.6735 -4148.16 46.1094 -37.9464 40.9829 -3648.13 ENERGY: 2368 3135.6468 4017.4177 5606.1724 11.9791 -108843.4083 4673.2585 0.0000 0.0000 0.0000 -91398.9338 0.0000 -91398.9338 -91398.9338 0.0000 -3986.7654 -3987.3101 373612.4489 -3986.7654 -3987.3101 LINE MINIMIZER BRACKET: DX 0.000672645 0.00134529 DU -1.16729 6.12974 DUDX -3820.2 345.548 8799.9 PRESSURE: 2369 -4151.37 -36.2721 -39.8808 -36.2721 -4151.64 42.4136 -39.8808 42.4136 -3635.19 GPRESSURE: 2369 -4165.27 -37.4884 -40.5988 -38.2055 -4156.46 45.9513 -38.1121 42.5561 -3642.4 ENERGY: 2369 3128.1145 4016.2310 5606.0292 11.8729 -108837.0591 4669.7439 0.0000 0.0000 0.0000 -91405.0677 0.0000 -91405.0677 -91405.0677 0.0000 -3979.3999 -3988.0421 373612.4489 -3979.3999 -3988.0421 LINE MINIMIZER BRACKET: DX 0.00060538 6.72645e-05 DU -1.17144 0.00415351 DUDX -3820.2 -72.6794 345.548 PRESSURE: 2370 -4151.4 -36.2673 -39.8416 -36.2673 -4151.6 42.3417 -39.8416 42.3417 -3635.32 GPRESSURE: 2370 -4165.27 -37.4937 -40.6037 -38.2117 -4156.34 45.9476 -38.1068 42.5299 -3642.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2370 3128.1596 4016.2264 5606.0297 11.8725 -108837.1358 4669.7811 0.0000 0.0000 0.0000 -91405.0666 0.0000 -91405.0666 -91405.0666 0.0000 -3979.4385 -3988.0303 373612.4489 -3979.4385 -3988.0303 LINE MINIMIZER BRACKET: DX 0.00060538 1.81834e-05 DU -1.17144 0.0011027 DUDX -3820.2 -72.6794 40.3876 PRESSURE: 2371 -4151.38 -36.2749 -39.8673 -36.2749 -4151.63 42.3995 -39.8673 42.3995 -3635.23 GPRESSURE: 2371 -4165.27 -37.4939 -40.5972 -38.2111 -4156.43 45.9555 -38.1076 42.5542 -3642.43 ENERGY: 2371 3128.1266 4016.2297 5606.0293 11.8728 -108837.0833 4669.7540 0.0000 0.0000 0.0000 -91405.0710 0.0000 -91405.0710 -91405.0710 0.0000 -3979.4137 -3988.0423 373612.4489 -3979.4137 -3988.0423 LINE MINIMIZER BRACKET: DX 4.95627e-06 1.32272e-05 DU -0.00324333 0.00434602 DUDX -72.6794 -41.8754 40.3876 PRESSURE: 2372 -4151.39 -36.273 -39.868 -36.273 -4151.63 42.3946 -39.868 42.3946 -3635.24 GPRESSURE: 2372 -4165.27 -37.4928 -40.6009 -38.21 -4156.43 45.9554 -38.1106 42.5524 -3642.43 ENERGY: 2372 3128.1299 4016.2293 5606.0293 11.8727 -108837.0914 4669.7567 0.0000 0.0000 0.0000 -91405.0734 0.0000 -91405.0734 -91405.0734 0.0000 -3979.4192 -3988.0440 373612.4489 -3979.4192 -3988.0440 LINE MINIMIZER BRACKET: DX 1.32272e-06 1.19045e-05 DU -0.0024739 0.00681993 DUDX -41.8754 -33.6593 40.3876 PRESSURE: 2373 -4151.39 -36.2756 -39.8635 -36.2756 -4151.63 42.3874 -39.8635 42.3874 -3635.24 GPRESSURE: 2373 -4165.27 -37.4961 -40.5993 -38.2134 -4156.42 45.9528 -38.1083 42.5481 -3642.43 ENERGY: 2373 3128.1328 4016.2290 5606.0294 11.8727 -108837.0948 4669.7591 0.0000 0.0000 0.0000 -91405.0717 0.0000 -91405.0717 -91405.0717 0.0000 -3979.4199 -3988.0415 373612.4489 -3979.4199 -3988.0415 LINE MINIMIZER BRACKET: DX 1.32272e-06 1.19045e-06 DU -0.0024739 0.00170888 DUDX -41.8754 -33.6593 -26.2362 PRESSURE: 2374 -4151.39 -36.273 -39.868 -36.273 -4151.63 42.3946 -39.868 42.3946 -3635.24 GPRESSURE: 2374 -4165.27 -37.4928 -40.6009 -38.21 -4156.43 45.9554 -38.1106 42.5524 -3642.43 ENERGY: 2374 3128.1299 4016.2293 5606.0293 11.8727 -108837.0914 4669.7567 0.0000 0.0000 0.0000 -91405.0734 0.0000 -91405.0734 -91405.0734 0.0000 -3979.4192 -3988.0440 373612.4489 -3979.4192 -3988.0440 LINE MINIMIZER REDUCING GRADIENT FROM 7724.45 TO 7.72445 PRESSURE: 2375 -4155.36 -36.5944 -37.7998 -36.5944 -4154.09 41.2475 -37.7998 41.2475 -3642.38 GPRESSURE: 2375 -4168.93 -37.7076 -39.5517 -36.7433 -4159.44 44.6385 -34.8562 42.1318 -3648.37 ENERGY: 2375 3127.0768 4013.2590 5605.9045 11.7970 -108837.6951 4670.8608 0.0000 0.0000 0.0000 -91408.7970 0.0000 -91408.7970 -91408.7970 0.0000 -3983.9436 -3992.2458 373612.4489 -3983.9436 -3992.2458 PRESSURE: 2376 -4161.48 -36.8673 -35.5314 -36.8673 -4158.21 40.2162 -35.5314 40.2162 -3651.46 GPRESSURE: 2376 -4172.76 -37.8504 -38.3853 -35.2047 -4162.23 43.4218 -31.4807 41.8027 -3654.4 ENERGY: 2376 3128.1335 4010.9698 5605.8232 11.7778 -108838.4026 4672.2346 0.0000 0.0000 0.0000 -91409.4637 0.0000 -91409.4637 -91409.4637 0.0000 -3990.3796 -3996.4642 373612.4489 -3990.3796 -3996.4642 PRESSURE: 2377 -4179.96 -37.4584 -30.5949 -37.4584 -4172.48 38.3731 -30.5949 38.3731 -3675.48 GPRESSURE: 2377 -4180.77 -38.0652 -35.8931 -32.1045 -4168.18 41.1727 -24.597 41.3029 -3666.83 ENERGY: 2377 3136.5912 4008.4380 5605.7922 11.9093 -108840.4620 4675.8276 0.0000 0.0000 0.0000 -91401.9038 0.0000 -91401.9038 -91401.9038 0.0000 -4009.3066 -4005.2613 373612.4489 -4009.3066 -4005.2613 LINE MINIMIZER BRACKET: DX 0.000678798 0.0013576 DU -0.666734 7.55994 DUDX -3270.93 1196.45 10210.2 PRESSURE: 2378 -4159.61 -36.782 -36.1605 -36.782 -4156.9 40.4941 -36.1605 40.4941 -3648.74 GPRESSURE: 2378 -4171.71 -37.8033 -38.7038 -35.6219 -4161.48 43.7525 -32.4059 41.8892 -3652.71 ENERGY: 2378 3127.6332 4011.5305 5605.8412 11.7774 -108838.1921 4671.8300 0.0000 0.0000 0.0000 -91409.5798 0.0000 -91409.5798 -91409.5798 0.0000 -3988.4163 -3995.2997 373612.4489 -3988.4163 -3995.2997 LINE MINIMIZER BRACKET: DX 0.000492413 0.000186386 DU -0.782848 0.116113 DUDX -3270.93 -32.3989 1196.45 PRESSURE: 2379 -4159.79 -36.7842 -36.1043 -36.7842 -4157.02 40.4677 -36.1043 40.4677 -3649.01 GPRESSURE: 2379 -4171.82 -37.8021 -38.6784 -35.5743 -4161.54 43.7216 -32.3197 41.8819 -3652.88 ENERGY: 2379 3127.6760 4011.4721 5605.8392 11.7773 -108838.2094 4671.8695 0.0000 0.0000 0.0000 -91409.5752 0.0000 -91409.5752 -91409.5752 0.0000 -3988.6027 -3995.4126 373612.4489 -3988.6027 -3995.4126 LINE MINIMIZER BRACKET: DX 0.000492413 1.86386e-05 DU -0.782848 0.00461098 DUDX -3270.93 -32.3989 90.4298 PRESSURE: 2380 -4159.63 -36.7771 -36.1553 -36.7771 -4156.91 40.491 -36.1553 40.491 -3648.77 GPRESSURE: 2380 -4171.73 -37.7982 -38.7018 -35.6122 -4161.49 43.7489 -32.3978 41.8879 -3652.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2380 3127.6374 4011.5246 5605.8410 11.7774 -108838.1981 4671.8340 0.0000 0.0000 0.0000 -91409.5837 0.0000 -91409.5837 -91409.5837 0.0000 -3988.4393 -3995.3156 373612.4489 -3988.4393 -3995.3156 LINE MINIMIZER BRACKET: DX 1.86386e-06 1.67747e-05 DU -0.00385301 0.00846399 DUDX -32.3989 -20.1177 90.4298 PRESSURE: 2381 -4159.65 -36.7785 -36.1495 -36.7785 -4156.93 40.4882 -36.1495 40.4882 -3648.8 GPRESSURE: 2381 -4171.74 -37.7993 -38.6987 -35.6092 -4161.49 43.7457 -32.3893 41.8868 -3652.74 ENERGY: 2381 3127.6412 4011.5194 5605.8408 11.7774 -108838.1997 4671.8375 0.0000 0.0000 0.0000 -91409.5834 0.0000 -91409.5834 -91409.5834 0.0000 -3988.4560 -3995.3258 373612.4489 -3988.4560 -3995.3258 LINE MINIMIZER BRACKET: DX 1.86386e-06 1.67747e-06 DU -0.00385301 0.000268866 DUDX -32.3989 -20.1177 -9.05976 PRESSURE: 2382 -4159.63 -36.7771 -36.1553 -36.7771 -4156.91 40.491 -36.1553 40.491 -3648.77 GPRESSURE: 2382 -4171.73 -37.7982 -38.7018 -35.6122 -4161.49 43.7489 -32.3978 41.8879 -3652.73 ENERGY: 2382 3127.6374 4011.5246 5605.8410 11.7774 -108838.1981 4671.8340 0.0000 0.0000 0.0000 -91409.5837 0.0000 -91409.5837 -91409.5837 0.0000 -3988.4393 -3995.3156 373612.4489 -3988.4393 -3995.3156 LINE MINIMIZER REDUCING GRADIENT FROM 7162.13 TO 7.16213 PRESSURE: 2383 -4168.55 -38.0884 -36.8262 -38.0884 -4166.09 43.059 -36.8262 43.059 -3648.74 GPRESSURE: 2383 -4169.72 -38.0997 -39.3873 -34.8318 -4163.66 44.5698 -32.0182 43.4705 -3648.12 ENERGY: 2383 3129.1124 4008.7577 5605.7387 11.8244 -108840.6526 4672.2940 0.0000 0.0000 0.0000 -91412.9254 0.0000 -91412.9254 -91412.9254 0.0000 -3994.4602 -3993.8324 373612.4489 -3994.4602 -3993.8324 PRESSURE: 2384 -4179.33 -39.511 -37.3887 -39.511 -4177.24 45.6952 -37.3887 45.6952 -3650.5 GPRESSURE: 2384 -4167.84 -38.4631 -40.0619 -34.1216 -4166.07 45.4435 -31.6425 45.097 -3643.65 ENERGY: 2384 3133.0346 4006.6665 5605.6835 11.9511 -108843.2475 4672.9976 0.0000 0.0000 0.0000 -91412.9142 0.0000 -91412.9142 -91412.9142 0.0000 -4002.3568 -3992.5192 373612.4489 -4002.3568 -3992.5192 LINE MINIMIZER BRACKET: DX 0.000693425 0.000693425 DU -3.34173 0.0111819 DUDX -7162.13 -2302.31 2567.27 PRESSURE: 2385 -4173.65 -38.7642 -37.1308 -38.7642 -4171.4 44.3477 -37.1308 44.3477 -3649.41 GPRESSURE: 2385 -4168.74 -38.2543 -39.7362 -34.4569 -4164.85 44.9845 -31.8439 44.2623 -3645.9 ENERGY: 2385 3130.7541 4007.6349 5605.7054 11.8773 -108841.9266 4672.6124 0.0000 0.0000 0.0000 -91413.3425 0.0000 -91413.3425 -91413.3425 0.0000 -3998.1501 -3993.1649 373612.4489 -3998.1501 -3993.1649 LINE MINIMIZER BRACKET: DX 0.000344301 0.000349124 DU -0.41706 0.428242 DUDX -2302.31 114.049 2567.27 PRESSURE: 2386 -4173.12 -38.6969 -37.1056 -38.6969 -4170.88 44.2101 -37.1056 44.2101 -3649.31 GPRESSURE: 2386 -4168.84 -38.239 -39.7062 -34.495 -4164.76 44.9341 -31.8654 44.1738 -3646.11 ENERGY: 2386 3130.5628 4007.7397 5605.7082 11.8711 -108841.8041 4672.5779 0.0000 0.0000 0.0000 -91413.3444 0.0000 -91413.3444 -91413.3444 0.0000 -3997.7670 -3993.2354 373612.4489 -3997.7670 -3993.2354 LINE MINIMIZER BRACKET: DX 0.000309871 3.44301e-05 DU -0.419049 0.00198902 DUDX -2302.31 -127.803 114.049 PRESSURE: 2387 -4173.31 -38.7267 -37.1154 -38.7267 -4171.05 44.2522 -37.1154 44.2522 -3649.35 GPRESSURE: 2387 -4168.82 -38.2507 -39.7173 -34.4888 -4164.78 44.9462 -31.859 44.1995 -3646.04 ENERGY: 2387 3130.6280 4007.7034 5605.7072 11.8732 -108841.8491 4672.5897 0.0000 0.0000 0.0000 -91413.3476 0.0000 -91413.3476 -91413.3476 0.0000 -3997.9014 -3993.2140 373612.4489 -3997.9014 -3993.2140 LINE MINIMIZER BRACKET: DX 1.18559e-05 2.25742e-05 DU -0.00310536 0.00509438 DUDX -127.803 -44.4724 114.049 PRESSURE: 2388 -4173.34 -38.7287 -37.1159 -38.7287 -4171.08 44.2634 -37.1159 44.2634 -3649.36 GPRESSURE: 2388 -4168.81 -38.2492 -39.718 -34.4841 -4164.79 44.9515 -31.856 44.2074 -3646.04 ENERGY: 2388 3130.6405 4007.6965 5605.7070 11.8736 -108841.8600 4672.5920 0.0000 0.0000 0.0000 -91413.3503 0.0000 -91413.3503 -91413.3503 0.0000 -3997.9294 -3993.2124 373612.4489 -3997.9294 -3993.2124 LINE MINIMIZER BRACKET: DX 2.25742e-06 2.03168e-05 DU -0.00278931 0.00788369 DUDX -44.4724 -28.6153 114.049 PRESSURE: 2389 -4173.38 -38.7341 -37.118 -38.7341 -4171.11 44.2712 -37.118 44.2712 -3649.37 GPRESSURE: 2389 -4168.81 -38.2515 -39.7207 -34.4832 -4164.79 44.9542 -31.8556 44.2122 -3646.02 ENERGY: 2389 3130.6518 4007.6903 5605.7069 11.8740 -108841.8671 4672.5940 0.0000 0.0000 0.0000 -91413.3502 0.0000 -91413.3502 -91413.3502 0.0000 -3997.9519 -3993.2079 373612.4489 -3997.9519 -3993.2079 LINE MINIMIZER BRACKET: DX 2.25742e-06 2.03168e-06 DU -0.00278931 0.000187195 DUDX -44.4724 -28.6153 -14.3498 PRESSURE: 2390 -4173.34 -38.7287 -37.1159 -38.7287 -4171.08 44.2634 -37.1159 44.2634 -3649.36 GPRESSURE: 2390 -4168.81 -38.2492 -39.718 -34.4841 -4164.79 44.9515 -31.856 44.2074 -3646.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2390 3130.6405 4007.6965 5605.7070 11.8736 -108841.8600 4672.5920 0.0000 0.0000 0.0000 -91413.3503 0.0000 -91413.3503 -91413.3503 0.0000 -3997.9294 -3993.2124 373612.4489 -3997.9294 -3993.2124 LINE MINIMIZER REDUCING GRADIENT FROM 8463.7 TO 8.4637 PRESSURE: 2391 -4182.21 -39.5762 -36.456 -39.5762 -4176.46 43.5811 -36.456 43.5811 -3657.17 GPRESSURE: 2391 -4172.15 -40.0386 -38.5946 -36.1035 -4164.96 44.1193 -30.9134 43.3764 -3648.95 ENERGY: 2391 3131.1892 4006.7866 5605.6987 11.9611 -108844.1368 4672.8283 0.0000 0.0000 0.0000 -91415.6728 0.0000 -91415.6728 -91415.6728 0.0000 -4005.2801 -3995.3508 373612.4489 -4005.2801 -3995.3508 PRESSURE: 2392 -4191.53 -40.3819 -35.7928 -40.3819 -4182.36 42.854 -35.7928 42.854 -3665.48 GPRESSURE: 2392 -4175.42 -41.7773 -37.4856 -37.6802 -4165.15 43.2383 -29.987 42.507 -3651.89 ENERGY: 2392 3132.2450 4006.0705 5605.7010 12.0653 -108846.4280 4673.1322 0.0000 0.0000 0.0000 -91417.2141 0.0000 -91417.2141 -91417.2141 0.0000 -4013.1259 -3997.4865 373612.4489 -4013.1259 -3997.4865 PRESSURE: 2393 -4211.85 -42.0436 -34.4056 -42.0436 -4195.55 41.4609 -34.4056 41.4609 -3683.64 GPRESSURE: 2393 -4182.13 -45.2879 -35.2649 -40.8718 -4165.38 41.5519 -28.1355 40.831 -3657.85 ENERGY: 2393 3135.8816 4005.2196 5605.7372 12.3236 -108851.0992 4673.9465 0.0000 0.0000 0.0000 -91417.9906 0.0000 -91417.9906 -91417.9906 0.0000 -4030.3462 -4001.7884 373612.4489 -4030.3462 -4001.7884 PRESSURE: 2394 -4258.71 -45.3209 -31.2819 -45.3209 -4228.02 38.8446 -31.2819 38.8446 -3726.1 GPRESSURE: 2394 -4195.6 -52.198 -30.7146 -47.1671 -4165.82 38.4255 -24.3391 37.7232 -3670.16 ENERGY: 2394 3149.3001 4005.8422 5605.9372 13.0417 -108860.8589 4676.4359 0.0000 0.0000 0.0000 -91410.3019 0.0000 -91410.3019 -91410.3019 0.0000 -4070.9443 -4010.5264 373612.4489 -4070.9443 -4010.5264 LINE MINIMIZER BRACKET: DX 0.000629383 0.00125877 DU -0.776499 7.68874 DUDX -3640.07 1210.29 11038.8 PRESSURE: 2395 -4206.65 -41.6342 -34.7442 -41.6342 -4192.09 41.7797 -34.7442 41.7797 -3678.98 GPRESSURE: 2395 -4180.49 -44.4238 -35.8028 -40.0848 -4165.32 41.9411 -28.5805 41.218 -3656.4 ENERGY: 2395 3134.7914 4005.3581 5605.7243 12.2534 -108849.9434 4673.7189 0.0000 0.0000 0.0000 -91418.0973 0.0000 -91418.0973 -91418.0973 0.0000 -4025.9051 -4000.7336 373612.4489 -4025.9051 -4000.7336 LINE MINIMIZER BRACKET: DX 0.000473547 0.000155836 DU -0.883169 0.10667 DUDX -3640.07 6.29981 1210.29 LINE MINIMIZER REDUCING GRADIENT FROM 7238.19 TO 7.23819 PRESSURE: 2396 -4205.28 -37.9326 -34.9371 -37.9326 -4195.35 38.7387 -34.9371 38.7387 -3680.57 GPRESSURE: 2396 -4181.44 -41.582 -35.2888 -38.2301 -4168.24 40.0952 -28.7277 38.8876 -3657.77 ENERGY: 2396 3134.2240 4004.5410 5605.7855 12.2216 -108852.3903 4673.9709 0.0000 0.0000 0.0000 -91421.6473 0.0000 -91421.6473 -91421.6473 0.0000 -4027.0630 -4002.4806 373612.4489 -4027.0630 -4002.4806 PRESSURE: 2397 -4205.78 -34.1755 -35.0481 -34.1755 -4200.38 35.6981 -35.0481 35.6981 -3683.85 GPRESSURE: 2397 -4182.48 -38.6744 -34.7616 -36.3243 -4171.17 38.2851 -28.872 36.5924 -3659.16 ENERGY: 2397 3135.4782 4004.3447 5605.8837 12.2279 -108854.9616 4674.4560 0.0000 0.0000 0.0000 -91422.5711 0.0000 -91422.5711 -91422.5711 0.0000 -4030.0047 -4004.2722 373612.4489 -4030.0047 -4004.2722 PRESSURE: 2398 -4212.41 -26.6943 -34.8515 -26.6943 -4215.86 29.591 -34.8515 29.591 -3695.66 GPRESSURE: 2398 -4184.85 -32.873 -33.5063 -32.5562 -4177.18 34.7531 -28.9606 32.0643 -3662.22 ENERGY: 2398 3143.4952 4005.8142 5606.1888 12.3543 -108860.5662 4676.1542 0.0000 0.0000 0.0000 -91416.5596 0.0000 -91416.5596 -91416.5596 0.0000 -4041.3094 -4008.0808 373612.4489 -4041.3094 -4008.0808 LINE MINIMIZER BRACKET: DX 0.00067264 0.00134528 DU -0.923842 6.01149 DUDX -3341.91 575.342 8500.33 PRESSURE: 2399 -4205.62 -34.7489 -35.0264 -34.7489 -4199.55 36.1434 -35.0264 36.1434 -3683.23 GPRESSURE: 2399 -4182.36 -39.125 -34.8305 -36.6239 -4170.76 38.5469 -28.8399 36.9262 -3658.92 ENERGY: 2399 3135.1781 4004.3347 5605.8669 12.2246 -108854.5831 4674.3694 0.0000 0.0000 0.0000 -91422.6093 0.0000 -91422.6093 -91422.6093 0.0000 -4029.4675 -4004.0147 373612.4489 -4029.4675 -4004.0147 LINE MINIMIZER BRACKET: DX 0.000573349 9.92916e-05 DU -0.962077 0.0382348 DUDX -3341.91 -4.37553 575.342 LINE MINIMIZER REDUCING GRADIENT FROM 7820.34 TO 7.82034 PRESSURE: 2400 -4197.84 -39.1673 -34.456 -39.1673 -4185.59 42.6986 -34.456 42.6986 -3671.15 GPRESSURE: 2400 -4183.52 -41.2898 -35.0868 -40.4592 -4167.14 43.8247 -29.6213 41.3553 -3655.85 TIMING: 2400 CPU: 392.239, 0.162471/step Wall: 392.239, 0.162471/step, 0.0722092 hours remaining, 2588.820312 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 3133.4278 4004.4650 5605.9602 12.0237 -108856.7713 4674.8366 0.0000 0.0000 0.0000 -91426.0580 0.0000 -91426.0580 -91426.0580 0.0000 -4018.1940 -4002.1683 373612.4489 -4018.1940 -4002.1683 PRESSURE: 2401 -4192.1 -43.5474 -33.6992 -43.5474 -4173.51 49.3099 -33.6992 49.3099 -3661.04 GPRESSURE: 2401 -4184.88 -43.4046 -35.2428 -44.2497 -4163.56 49.1859 -30.3034 45.8639 -3653 ENERGY: 2401 3133.8373 4005.2398 5606.1151 11.9012 -108859.1278 4675.5550 0.0000 0.0000 0.0000 -91426.4793 0.0000 -91426.4793 -91426.4793 0.0000 -4008.8821 -4000.4796 373612.4489 -4008.8821 -4000.4796 PRESSURE: 2402 -4186.31 -52.1173 -31.8914 -52.1173 -4154.99 62.4587 -31.8914 62.4587 -3646.19 GPRESSURE: 2402 -4187.75 -47.3958 -35.5014 -51.6305 -4156.58 59.9236 -31.6613 54.9058 -3647.47 ENERGY: 2402 3141.1469 4008.7223 5606.6057 11.8898 -108864.0649 4677.7793 0.0000 0.0000 0.0000 -91417.9210 0.0000 -91417.9210 -91417.9210 0.0000 -3995.8288 -3997.2637 373612.4489 -3995.8288 -3997.2637 LINE MINIMIZER BRACKET: DX 0.000637251 0.0012745 DU -0.421284 8.55831 DUDX -3005.06 1819.24 11530 PRESSURE: 2403 -4194.01 -41.9253 -33.9916 -41.9253 -4177.7 46.9036 -33.9916 46.9036 -3664.56 GPRESSURE: 2403 -4184.41 -42.6175 -35.1911 -42.8452 -4164.84 47.2336 -30.059 44.2259 -3654.06 ENERGY: 2403 3133.4364 4004.8809 5606.0512 11.9370 -108858.2632 4675.2619 0.0000 0.0000 0.0000 -91426.6959 0.0000 -91426.6959 -91426.6959 0.0000 -4012.0894 -4001.1027 373612.4489 -4012.0894 -4001.1027 LINE MINIMIZER BRACKET: DX 0.00040355 0.000233701 DU -0.637847 0.216564 DUDX -3005.06 48.2428 1819.24 PRESSURE: 2404 -4194.36 -41.6571 -34.0376 -41.6571 -4178.42 46.486 -34.0376 46.486 -3665.19 GPRESSURE: 2404 -4184.31 -42.4928 -35.1786 -42.616 -4165.04 46.8947 -30.013 43.9405 -3654.24 ENERGY: 2404 3133.3965 4004.8277 5606.0410 11.9443 -108858.1024 4675.2147 0.0000 0.0000 0.0000 -91426.6782 0.0000 -91426.6782 -91426.6782 0.0000 -4012.6557 -4001.1976 373612.4489 -4012.6557 -4001.1976 LINE MINIMIZER BRACKET: DX 4.0355e-05 0.000233701 DU -0.0176369 0.216564 DUDX -257.364 48.2428 1819.24 PRESSURE: 2405 -4194.05 -41.9025 -33.9957 -41.9025 -4177.77 46.8604 -33.9957 46.8604 -3664.61 GPRESSURE: 2405 -4184.4 -42.609 -35.1891 -42.8269 -4164.87 47.1983 -30.0536 44.1959 -3654.07 ENERGY: 2405 3133.4320 4004.8754 5606.0502 11.9377 -108858.2475 4675.2571 0.0000 0.0000 0.0000 -91426.6951 0.0000 -91426.6951 -91426.6951 0.0000 -4012.1462 -4001.1127 373612.4489 -4012.1462 -4001.1127 LINE MINIMIZER BRACKET: DX 4.0355e-06 0.000233701 DU -0.000769858 0.216564 DUDX 17.6638 48.2428 1819.24 PRESSURE: 2406 -4194.01 -41.9253 -33.9916 -41.9253 -4177.7 46.9036 -33.9916 46.9036 -3664.56 GPRESSURE: 2406 -4184.41 -42.6175 -35.1911 -42.8453 -4164.84 47.2336 -30.0589 44.2259 -3654.06 ENERGY: 2406 3133.4364 4004.8809 5606.0512 11.9370 -108858.2632 4675.2619 0.0000 0.0000 0.0000 -91426.6959 0.0000 -91426.6959 -91426.6959 0.0000 -4012.0894 -4001.1027 373612.4489 -4012.0894 -4001.1027 LINE MINIMIZER REDUCING GRADIENT FROM 8119.61 TO 8.11961 PRESSURE: 2407 -4182.66 -41.6867 -33.6516 -41.6867 -4169.08 48.036 -33.6516 48.036 -3664.17 GPRESSURE: 2407 -4179.97 -40.5878 -36.3438 -42.098 -4165.12 46.7608 -31.3847 43.755 -3658.36 ENERGY: 2407 3131.4400 4007.5002 5606.1524 11.8211 -108862.6729 4675.5506 0.0000 0.0000 0.0000 -91430.2086 0.0000 -91430.2086 -91430.2086 0.0000 -4005.3070 -4001.1518 373612.4489 -4005.3070 -4001.1518 PRESSURE: 2408 -4173.44 -41.2639 -33.2561 -41.2639 -4162.3 49.1571 -33.2561 49.1571 -3665.64 GPRESSURE: 2408 -4175.72 -38.357 -37.5216 -41.1664 -4165.33 46.3114 -32.7495 43.3151 -3662.71 ENERGY: 2408 3131.5868 4010.7409 5606.3045 11.7705 -108867.1787 4676.1108 0.0000 0.0000 0.0000 -91430.6652 0.0000 -91430.6652 -91430.6652 0.0000 -4000.4567 -4001.2521 373612.4489 -4000.4567 -4001.2521 PRESSURE: 2409 -4161.11 -40.6904 -32.1443 -40.6904 -4154.49 51.3337 -32.1443 51.3337 -3673.8 GPRESSURE: 2409 -4167.47 -34.1318 -39.776 -39.558 -4165.8 45.4911 -35.4057 42.5165 -3671.28 ENERGY: 2409 3138.3297 4019.0880 5606.7623 11.8644 -108876.4191 4678.0830 0.0000 0.0000 0.0000 -91422.2917 0.0000 -91422.2917 -91422.2917 0.0000 -3996.4670 -4001.5177 373612.4489 -3996.4670 -4001.5177 LINE MINIMIZER BRACKET: DX 0.000617428 0.00123486 DU -0.456654 8.37351 DUDX -3222.18 1691.99 11613.1 PRESSURE: 2410 -4176.4 -41.3966 -33.4223 -41.3966 -4164.51 48.8029 -33.4223 48.8029 -3664.91 GPRESSURE: 2410 -4177.18 -39.1222 -37.1326 -41.4771 -4165.33 46.4997 -32.2953 43.4982 -3661.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2410 3131.2925 4009.5429 5606.2458 11.7807 -108865.6154 4675.8845 0.0000 0.0000 0.0000 -91430.8690 0.0000 -91430.8690 -91430.8690 0.0000 -4001.9412 -4001.2267 373612.4489 -4001.9412 -4001.2267 LINE MINIMIZER BRACKET: DX 0.000402614 0.000214814 DU -0.660426 0.203772 DUDX -3222.18 -20.4202 1691.99 PRESSURE: 2411 -4176.12 -41.3794 -33.4019 -41.3794 -4164.31 48.8416 -33.4019 48.8416 -3664.97 GPRESSURE: 2411 -4177.05 -39.0415 -37.1662 -41.4415 -4165.35 46.4834 -32.3357 43.4826 -3661.33 ENERGY: 2411 3131.3103 4009.6593 5606.2514 11.7793 -108865.7868 4675.9057 0.0000 0.0000 0.0000 -91430.8809 0.0000 -91430.8809 -91430.8809 0.0000 -4001.7984 -4001.2455 373612.4489 -4001.7984 -4001.2455 LINE MINIMIZER BRACKET: DX 2.14814e-05 0.000193333 DU -0.0119091 0.215681 DUDX -20.4202 150.638 1691.99 PRESSURE: 2412 -4176.15 -41.385 -33.4032 -41.385 -4164.33 48.8388 -33.4032 48.8388 -3664.97 GPRESSURE: 2412 -4177.07 -39.0538 -37.1616 -41.4493 -4165.35 46.4864 -32.3305 43.4856 -3661.32 ENERGY: 2412 3131.3082 4009.6468 5606.2508 11.7794 -108865.7710 4675.9034 0.0000 0.0000 0.0000 -91430.8823 0.0000 -91430.8823 -91430.8823 0.0000 -4001.8162 -4001.2461 373612.4489 -4001.8162 -4001.2461 LINE MINIMIZER BRACKET: DX 1.91865e-05 2.29487e-06 DU -0.0133364 0.00142724 DUDX -20.4202 132.374 150.638 PRESSURE: 2413 -4176.17 -41.3896 -33.4066 -41.3896 -4164.35 48.835 -33.4066 48.835 -3664.96 GPRESSURE: 2413 -4177.08 -39.0639 -37.1603 -41.4558 -4165.35 46.4878 -32.3282 43.4866 -3661.3 ENERGY: 2413 3131.3066 4009.6364 5606.2503 11.7796 -108865.7522 4675.9015 0.0000 0.0000 0.0000 -91430.8778 0.0000 -91430.8778 -91430.8778 0.0000 -4001.8252 -4001.2408 373612.4489 -4001.8252 -4001.2408 LINE MINIMIZER BRACKET: DX 1.91865e-06 2.29487e-06 DU -0.00449355 0.00142724 DUDX 117.085 132.374 150.638 PRESSURE: 2414 -4176.15 -41.385 -33.4032 -41.385 -4164.33 48.8388 -33.4032 48.8388 -3664.97 GPRESSURE: 2414 -4177.07 -39.0538 -37.1616 -41.4493 -4165.35 46.4864 -32.3305 43.4856 -3661.32 ENERGY: 2414 3131.3082 4009.6468 5606.2508 11.7794 -108865.7710 4675.9034 0.0000 0.0000 0.0000 -91430.8823 0.0000 -91430.8823 -91430.8823 0.0000 -4001.8162 -4001.2461 373612.4489 -4001.8162 -4001.2461 LINE MINIMIZER REDUCING GRADIENT FROM 7638.95 TO 7.63895 PRESSURE: 2415 -4169.59 -40.5664 -31.2793 -40.5664 -4160.57 47.6518 -31.2793 47.6518 -3656.12 GPRESSURE: 2415 -4174.03 -38.4287 -35.9267 -41.9731 -4163.88 45.3771 -31.1972 43.5 -3654.26 ENERGY: 2415 3130.6201 4012.5541 5606.2283 11.6754 -108871.4785 4676.0454 0.0000 0.0000 0.0000 -91434.3554 0.0000 -91434.3554 -91434.3554 0.0000 -3995.4277 -3997.3899 373612.4489 -3995.4277 -3997.3899 PRESSURE: 2416 -4164.88 -39.7112 -29.0578 -39.7112 -4158.69 46.4201 -29.0578 46.4201 -3648.9 GPRESSURE: 2416 -4170.99 -37.7719 -34.6486 -42.4827 -4162.48 44.2527 -30.0425 43.5192 -3647.15 ENERGY: 2416 3131.6447 4016.0308 5606.2324 11.6085 -108877.2762 4676.4401 0.0000 0.0000 0.0000 -91435.3197 0.0000 -91435.3197 -91435.3197 0.0000 -3990.8240 -3993.5410 373612.4489 -3990.8240 -3993.5410 PRESSURE: 2417 -4161.29 -37.9541 -24.365 -37.9541 -4160.26 44.1368 -24.365 44.1368 -3639.97 GPRESSURE: 2417 -4165.22 -36.426 -32.0549 -43.4747 -4159.56 42.3045 -27.6835 43.8355 -3633.41 ENERGY: 2417 3138.8810 4024.6913 5606.3207 11.5865 -108889.3626 4678.0244 0.0000 0.0000 0.0000 -91429.8587 0.0000 -91429.8587 -91429.8587 0.0000 -3987.1744 -3986.0599 373612.4489 -3987.1744 -3986.0599 LINE MINIMIZER BRACKET: DX 0.000626751 0.0012535 DU -0.964299 5.461 DUDX -3684.97 297.894 8380.97 PRESSURE: 2418 -4165.29 -39.8083 -29.2641 -39.8083 -4158.78 46.5312 -29.2641 46.5312 -3649.54 GPRESSURE: 2418 -4171.31 -37.8498 -34.7586 -42.4427 -4162.61 44.3524 -30.1394 43.505 -3647.85 ENERGY: 2418 3131.4649 4015.6575 5606.2308 11.6135 -108876.6908 4676.3890 0.0000 0.0000 0.0000 -91435.3350 0.0000 -91435.3350 -91435.3350 0.0000 -3991.2026 -3993.9238 373612.4489 -3991.2026 -3993.9238 LINE MINIMIZER BRACKET: DX 0.000564076 6.26751e-05 DU -0.979661 0.0153621 DUDX -3684.97 -101.969 297.894 PRESSURE: 2419 -4165.23 -39.7929 -29.2287 -39.7929 -4158.76 46.5128 -29.2287 46.5128 -3649.44 GPRESSURE: 2419 -4171.27 -37.8376 -34.7365 -42.4476 -4162.58 44.336 -30.1198 43.5053 -3647.74 ENERGY: 2419 3131.4902 4015.7120 5606.2310 11.6128 -108876.7718 4676.3963 0.0000 0.0000 0.0000 -91435.3295 0.0000 -91435.3295 -91435.3295 0.0000 -3991.1408 -3993.8627 373612.4489 -3991.1408 -3993.8627 LINE MINIMIZER BRACKET: DX 0.000564076 9.20683e-06 DU -0.979661 0.00554289 DUDX -3684.97 -101.969 -43.2681 PRESSURE: 2420 -4165.29 -39.8083 -29.2641 -39.8083 -4158.78 46.5312 -29.2641 46.5312 -3649.54 GPRESSURE: 2420 -4171.31 -37.8498 -34.7586 -42.4427 -4162.61 44.3524 -30.1394 43.505 -3647.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2420 3131.4649 4015.6575 5606.2308 11.6135 -108876.6907 4676.3890 0.0000 0.0000 0.0000 -91435.3350 0.0000 -91435.3350 -91435.3350 0.0000 -3991.2026 -3993.9238 373612.4489 -3991.2026 -3993.9238 LINE MINIMIZER REDUCING GRADIENT FROM 7570.39 TO 7.57039 PRESSURE: 2421 -4161.6 -40.7193 -30.6898 -40.7193 -4155.04 46.5623 -30.6898 46.5623 -3644.96 GPRESSURE: 2421 -4172.48 -38.8982 -34.4376 -44.3517 -4163.61 43.5267 -30.3833 43.5676 -3648.05 ENERGY: 2421 3129.9237 4016.6369 5606.0905 11.6605 -108879.8087 4676.7453 0.0000 0.0000 0.0000 -91438.7519 0.0000 -91438.7519 -91438.7519 0.0000 -3987.1991 -3994.7133 373612.4489 -3987.1991 -3994.7133 PRESSURE: 2422 -4159.81 -41.5855 -31.9474 -41.5855 -4153.03 46.6884 -31.9474 46.6884 -3642.12 GPRESSURE: 2422 -4173.79 -39.8964 -34.0208 -46.2239 -4164.6 42.8157 -30.5289 43.7414 -3648.34 ENERGY: 2422 3130.2380 4018.1666 5606.0053 11.7895 -108883.0668 4677.3558 0.0000 0.0000 0.0000 -91439.5114 0.0000 -91439.5114 -91439.5114 0.0000 -3984.9849 -3995.5770 373612.4489 -3984.9849 -3995.5770 PRESSURE: 2423 -4161.7 -43.287 -34.1152 -43.287 -4154.02 46.8616 -34.1152 46.8616 -3641.36 GPRESSURE: 2423 -4176.56 -41.8123 -33.0365 -49.9496 -4166.34 41.3449 -30.6676 44.0627 -3648.96 ENERGY: 2423 3136.4508 4022.8826 5605.9992 12.2936 -108889.8012 4679.3765 0.0000 0.0000 0.0000 -91432.7985 0.0000 -91432.7985 -91432.7985 0.0000 -3985.6908 -3997.2863 373612.4489 -3985.6908 -3997.2863 LINE MINIMIZER BRACKET: DX 0.000630375 0.00126075 DU -0.759517 6.71292 DUDX -3310.54 967.99 9610.12 PRESSURE: 2424 -4160.04 -41.3662 -31.659 -41.3662 -4153.35 46.6438 -31.659 46.6438 -3642.58 GPRESSURE: 2424 -4173.49 -39.6469 -34.0977 -45.7775 -4164.4 42.9588 -30.4812 43.6846 -3648.24 ENERGY: 2424 3130.0073 4017.7782 5606.0195 11.7537 -108882.3286 4677.1974 0.0000 0.0000 0.0000 -91439.5726 0.0000 -91439.5726 -91439.5726 0.0000 -3985.3232 -3995.3773 373612.4489 -3985.3232 -3995.3773 LINE MINIMIZER BRACKET: DX 0.000489961 0.000140414 DU -0.820705 0.0611881 DUDX -3310.54 12.8396 967.99 PRESSURE: 2425 -4160.13 -41.3006 -31.5786 -41.3006 -4153.46 46.6364 -31.5786 46.6364 -3642.79 GPRESSURE: 2425 -4173.37 -39.5717 -34.1454 -45.6335 -4164.32 43.0176 -30.4869 43.6738 -3648.24 ENERGY: 2425 3129.9485 4017.6490 5606.0251 11.7421 -108882.0700 4677.1451 0.0000 0.0000 0.0000 -91439.5601 0.0000 -91439.5601 -91439.5601 0.0000 -3985.4593 -3995.3058 373612.4489 -3985.4593 -3995.3058 LINE MINIMIZER BRACKET: DX 4.89961e-05 0.000140414 DU -0.012491 0.0611881 DUDX -320.227 12.8396 967.99 PRESSURE: 2426 -4160.04 -41.3665 -31.6548 -41.3665 -4153.35 46.6425 -31.6548 46.6425 -3642.6 GPRESSURE: 2426 -4173.47 -39.6463 -34.1065 -45.7697 -4164.38 42.9644 -30.4856 43.6834 -3648.25 ENERGY: 2426 3130.0009 4017.7651 5606.0201 11.7525 -108882.3002 4677.1921 0.0000 0.0000 0.0000 -91439.5696 0.0000 -91439.5696 -91439.5696 0.0000 -3985.3337 -3995.3675 373612.4489 -3985.3337 -3995.3675 LINE MINIMIZER BRACKET: DX 4.89961e-06 0.000140414 DU -0.00306282 0.0611881 DUDX -20.3652 12.8396 967.99 PRESSURE: 2427 -4160.04 -41.3655 -31.6582 -41.3655 -4153.35 46.6423 -31.6582 46.6423 -3642.59 GPRESSURE: 2427 -4173.49 -39.6461 -34.0981 -45.7762 -4164.4 42.958 -30.4813 43.6832 -3648.25 ENERGY: 2427 3130.0066 4017.7768 5606.0196 11.7536 -108882.3273 4677.1968 0.0000 0.0000 0.0000 -91439.5738 0.0000 -91439.5738 -91439.5738 0.0000 -3985.3258 -3995.3778 373612.4489 -3985.3258 -3995.3778 LINE MINIMIZER BRACKET: DX 4.40965e-06 4.89961e-07 DU -0.00421209 0.00114927 DUDX -20.3652 9.51666 12.8396 PRESSURE: 2428 -4160.04 -41.3643 -31.6569 -41.3643 -4153.35 46.6425 -31.6569 46.6425 -3642.59 GPRESSURE: 2428 -4173.49 -39.6448 -34.0978 -45.7743 -4164.4 42.9589 -30.4809 43.6834 -3648.25 ENERGY: 2428 3130.0061 4017.7757 5606.0196 11.7535 -108882.3244 4677.1964 0.0000 0.0000 0.0000 -91439.5732 0.0000 -91439.5732 -91439.5732 0.0000 -3985.3265 -3995.3767 373612.4489 -3985.3265 -3995.3767 LINE MINIMIZER BRACKET: DX 4.40965e-07 4.89961e-07 DU -0.000526484 0.00114927 DUDX 6.51689 9.51666 12.8396 PRESSURE: 2429 -4160.04 -41.3655 -31.6582 -41.3655 -4153.35 46.6423 -31.6582 46.6423 -3642.59 GPRESSURE: 2429 -4173.49 -39.6461 -34.0981 -45.7762 -4164.4 42.958 -30.4813 43.6832 -3648.25 ENERGY: 2429 3130.0066 4017.7768 5606.0196 11.7536 -108882.3273 4677.1968 0.0000 0.0000 0.0000 -91439.5738 0.0000 -91439.5738 -91439.5738 0.0000 -3985.3258 -3995.3778 373612.4489 -3985.3258 -3995.3778 LINE MINIMIZER REDUCING GRADIENT FROM 7516.87 TO 7.51687 PRESSURE: 2430 -4156.21 -40.3355 -32.7575 -40.3355 -4150.54 44.4283 -32.7575 44.4283 -3642.91 GPRESSURE: 2430 -4171.1 -36.8507 -32.6921 -43.6309 -4163.64 40.2663 -29.5714 41.2554 -3650.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2430 3127.8964 4017.0813 5605.8696 11.9627 -108882.8962 4677.2071 0.0000 0.0000 0.0000 -91442.8791 0.0000 -91442.8791 -91442.8791 0.0000 -3983.2189 -3995.1311 373612.4489 -3983.2189 -3995.1311 PRESSURE: 2431 -4154.11 -39.3578 -33.7342 -39.3578 -4149.56 42.1842 -33.7342 42.1842 -3644.92 GPRESSURE: 2431 -4168.7 -34.0974 -31.232 -41.5326 -4163.03 37.5716 -28.6028 38.8264 -3653.12 ENERGY: 2431 3127.5593 4016.9869 5605.7716 12.2318 -108883.5845 4677.4841 0.0000 0.0000 0.0000 -91443.5507 0.0000 -91443.5507 -91443.5507 0.0000 -3982.8625 -3994.9513 373612.4489 -3982.8625 -3994.9513 PRESSURE: 2432 -4155.36 -37.511 -35.455 -37.511 -4152.23 37.9077 -35.455 37.9077 -3654.18 GPRESSURE: 2432 -4164.08 -28.6191 -28.2498 -37.405 -4161.42 32.4976 -26.6415 34.2798 -3658.45 ENERGY: 2432 3132.2098 4018.6054 5605.7326 12.9516 -108885.2056 4678.8755 0.0000 0.0000 0.0000 -91436.8306 0.0000 -91436.8306 -91436.8306 0.0000 -3987.2564 -3994.6467 373612.4489 -3987.2564 -3994.6467 LINE MINIMIZER BRACKET: DX 0.000620315 0.00124063 DU -0.671662 6.7201 DUDX -3252.21 1027.33 9663.03 PRESSURE: 2433 -4154.49 -39.5795 -33.498 -39.5795 -4149.59 42.727 -33.498 42.727 -3644.25 GPRESSURE: 2433 -4169.31 -34.7536 -31.5824 -42.0324 -4163.13 38.2226 -28.8353 39.4106 -3652.49 ENERGY: 2433 3127.4781 4016.9545 5605.7907 12.1607 -108883.3937 4677.3916 0.0000 0.0000 0.0000 -91443.6180 0.0000 -91443.6180 -91443.6180 0.0000 -3982.7757 -3994.9761 373612.4489 -3982.7757 -3994.9761 LINE MINIMIZER BRACKET: DX 0.000469311 0.000151004 DU -0.738933 0.0672711 DUDX -3252.21 -16.1 1027.33 PRESSURE: 2434 -4154.44 -39.559 -33.522 -39.559 -4149.57 42.6796 -33.522 42.6796 -3644.31 GPRESSURE: 2434 -4169.24 -34.6895 -31.5479 -41.9848 -4163.11 38.1647 -28.8122 39.3586 -3652.54 ENERGY: 2434 3127.4815 4016.9561 5605.7886 12.1677 -108883.4038 4677.4001 0.0000 0.0000 0.0000 -91443.6097 0.0000 -91443.6097 -91443.6097 0.0000 -3982.7707 -3994.9644 373612.4489 -3982.7707 -3994.9644 LINE MINIMIZER BRACKET: DX 0.000469311 1.51004e-05 DU -0.738933 0.008349 DUDX -3252.21 -16.1 88.2117 PRESSURE: 2435 -4154.48 -39.5747 -33.4998 -39.5747 -4149.59 42.7198 -33.4998 42.7198 -3644.26 GPRESSURE: 2435 -4169.31 -34.7445 -31.5785 -42.0249 -4163.13 38.2144 -28.8321 39.403 -3652.49 ENERGY: 2435 3127.4784 4016.9546 5605.7905 12.1614 -108883.3961 4677.3925 0.0000 0.0000 0.0000 -91443.6186 0.0000 -91443.6186 -91443.6186 0.0000 -3982.7766 -3994.9763 373612.4489 -3982.7766 -3994.9763 LINE MINIMIZER BRACKET: DX 1.51004e-06 1.35904e-05 DU -0.00061799 0.00896699 DUDX -16.1 -5.67971 88.2117 LINE MINIMIZER REDUCING GRADIENT FROM 7898.84 TO 7.89884 PRESSURE: 2436 -4165.59 -39.9441 -31.8295 -39.9441 -4157.8 43.4321 -31.8295 43.4321 -3641.41 GPRESSURE: 2436 -4175.63 -34.5798 -29.4126 -42.4649 -4165.91 39.6542 -26.7839 41.6253 -3647.77 ENERGY: 2436 3127.8122 4015.4040 5605.6607 12.1954 -108885.4262 4677.4193 0.0000 0.0000 0.0000 -91446.9347 0.0000 -91446.9347 -91446.9347 0.0000 -3988.2651 -3996.4402 373612.4489 -3988.2651 -3996.4402 PRESSURE: 2437 -4178.46 -40.3225 -30.1591 -40.3225 -4167.64 44.2232 -30.1591 44.2232 -3640.06 GPRESSURE: 2437 -4181.92 -34.3943 -27.2665 -42.8916 -4168.56 41.1803 -24.7746 43.9362 -3642.83 ENERGY: 2437 3130.1576 4014.5456 5605.5775 12.2755 -108887.3818 4677.7296 0.0000 0.0000 0.0000 -91447.0960 0.0000 -91447.0960 -91447.0960 0.0000 -3995.3866 -3997.7705 373612.4489 -3995.3866 -3997.7705 PRESSURE: 2438 -4209.99 -41.2565 -26.6304 -41.2565 -4192.95 45.7501 -26.6304 45.7501 -3642.62 GPRESSURE: 2438 -4194.81 -34.0925 -22.854 -43.827 -4174.13 44.1948 -20.6645 48.5366 -3633.11 ENERGY: 2438 3140.9060 4014.9042 5605.5529 12.5752 -108891.7350 4679.2416 0.0000 0.0000 0.0000 -91438.5550 0.0000 -91438.5550 -91438.5550 0.0000 -4015.1901 -4000.6870 373612.4489 -4015.1901 -4000.6870 LINE MINIMIZER BRACKET: DX 0.000599315 0.00119863 DU -0.161308 8.54094 DUDX -2945.05 2030.73 12079.9 PRESSURE: 2439 -4172.57 -40.1536 -30.9058 -40.1536 -4163.08 43.8689 -30.9058 43.8689 -3640.44 GPRESSURE: 2439 -4179.16 -34.4772 -28.2197 -42.7028 -4167.39 40.5011 -25.6688 42.9092 -3645.01 ENERGY: 2439 3128.8739 4014.8392 5605.6085 12.2344 -108886.5171 4677.5571 0.0000 0.0000 0.0000 -91447.4041 0.0000 -91447.4041 -91447.4041 0.0000 -3992.0309 -3997.1892 373612.4489 -3992.0309 -3997.1892 LINE MINIMIZER BRACKET: DX 0.000334726 0.000264589 DU -0.469402 0.308093 DUDX -2945.05 -169.244 2030.73 PRESSURE: 2440 -4173.14 -40.1798 -30.8167 -40.1798 -4163.53 43.9058 -30.8167 43.9058 -3640.38 GPRESSURE: 2440 -4179.44 -34.4788 -28.1092 -42.731 -4167.52 40.571 -25.5651 43.0141 -3644.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440 3128.9846 4014.8038 5605.6050 12.2381 -108886.6020 4677.5718 0.0000 0.0000 0.0000 -91447.3988 0.0000 -91447.3988 -91447.3988 0.0000 -3992.3499 -3997.2464 373612.4489 -3992.3499 -3997.2464 LINE MINIMIZER BRACKET: DX 0.000334726 2.64589e-05 DU -0.469402 0.00528694 DUDX -2945.05 -169.244 50.5106 PRESSURE: 2441 -4172.7 -40.1576 -30.8872 -40.1576 -4163.19 43.8752 -30.8872 43.8752 -3640.43 GPRESSURE: 2441 -4179.22 -34.4756 -28.1961 -42.7072 -4167.43 40.5159 -25.647 42.9314 -3644.96 ENERGY: 2441 3128.8989 4014.8310 5605.6076 12.2352 -108886.5380 4677.5604 0.0000 0.0000 0.0000 -91447.4049 0.0000 -91447.4049 -91447.4049 0.0000 -3992.1053 -3997.2037 373612.4489 -3992.1053 -3997.2037 LINE MINIMIZER BRACKET: DX 6.06675e-06 2.03921e-05 DU -0.000780203 0.00606714 DUDX -169.244 -118.818 50.5106 PRESSURE: 2442 -4172.76 -40.1593 -30.8747 -40.1593 -4163.23 43.8836 -30.8747 43.8836 -3640.42 GPRESSURE: 2442 -4179.25 -34.4746 -28.1812 -42.7091 -4167.44 40.528 -25.6327 42.9472 -3644.94 ENERGY: 2442 3128.9110 4014.8271 5605.6073 12.2357 -108886.5451 4677.5620 0.0000 0.0000 0.0000 -91447.4021 0.0000 -91447.4021 -91447.4021 0.0000 -3992.1380 -3997.2078 373612.4489 -3992.1380 -3997.2078 LINE MINIMIZER BRACKET: DX 6.06675e-06 2.90981e-06 DU -0.000780203 0.00271358 DUDX -169.244 -118.818 -94.6151 PRESSURE: 2443 -4172.7 -40.1576 -30.8872 -40.1576 -4163.19 43.8752 -30.8872 43.8752 -3640.43 GPRESSURE: 2443 -4179.22 -34.4756 -28.1961 -42.7072 -4167.43 40.5159 -25.647 42.9314 -3644.96 ENERGY: 2443 3128.8989 4014.8310 5605.6076 12.2352 -108886.5380 4677.5604 0.0000 0.0000 0.0000 -91447.4049 0.0000 -91447.4049 -91447.4049 0.0000 -3992.1053 -3997.2037 373612.4489 -3992.1053 -3997.2037 LINE MINIMIZER REDUCING GRADIENT FROM 6512.31 TO 6.51231 PRESSURE: 2444 -4184.23 -39.1821 -33.2381 -39.1821 -4176.7 42.7629 -33.2381 42.7629 -3646.79 GPRESSURE: 2444 -4181.07 -34.3671 -30.9005 -42.4882 -4172.16 41.6708 -27.716 45.6208 -3647.34 ENERGY: 2444 3130.8754 4013.1203 5605.5490 12.1372 -108889.4640 4677.5536 0.0000 0.0000 0.0000 -91450.2285 0.0000 -91450.2285 -91450.2285 0.0000 -4002.5728 -4000.1909 373612.4489 -4002.5728 -4000.1909 PRESSURE: 2445 -4197.48 -38.3309 -35.4814 -38.3309 -4191.83 41.7136 -35.4814 41.7136 -3654.59 GPRESSURE: 2445 -4183.13 -34.3369 -33.5003 -42.3375 -4177.06 42.8743 -29.6875 48.3601 -3649.79 ENERGY: 2445 3134.6162 4012.0035 5605.5374 12.1216 -108892.5582 4677.7763 0.0000 0.0000 0.0000 -91450.5033 0.0000 -91450.5033 -91450.5033 0.0000 -4014.6326 -4003.3260 373612.4489 -4014.6326 -4003.3260 PRESSURE: 2446 -4228.56 -36.7415 -39.9552 -36.7415 -4226.85 39.7091 -39.9552 39.7091 -3674.53 GPRESSURE: 2446 -4187.33 -34.2365 -38.6825 -42.0068 -4187.24 45.3238 -33.6524 53.8892 -3654.89 ENERGY: 2446 3147.4000 4011.5518 5605.6542 12.3398 -108899.0650 4678.9401 0.0000 0.0000 0.0000 -91443.1792 0.0000 -91443.1792 -91443.1792 0.0000 -4043.3141 -4009.8199 373612.4489 -4043.3141 -4009.8199 LINE MINIMIZER BRACKET: DX 0.000656614 0.00131323 DU -0.274804 7.32419 DUDX -2512.49 1499.05 9579.44 PRESSURE: 2447 -4192.12 -38.6262 -34.6077 -38.6262 -4185.75 42.0895 -34.6077 42.0895 -3651.39 GPRESSURE: 2447 -4182.33 -34.3172 -32.4883 -42.3633 -4175.16 42.3696 -28.9178 47.2579 -3648.85 ENERGY: 2447 3132.9439 4012.3693 5605.5363 12.1178 -108891.3528 4677.6615 0.0000 0.0000 0.0000 -91450.7240 0.0000 -91450.7240 -91450.7240 0.0000 -4009.7545 -4002.1103 373612.4489 -4009.7545 -4002.1103 LINE MINIMIZER BRACKET: DX 0.000399961 0.000256652 DU -0.495424 0.22062 DUDX -2512.49 -70.6721 1499.05 PRESSURE: 2448 -4192.64 -38.5895 -34.695 -38.5895 -4186.35 42.0438 -34.695 42.0438 -3651.71 GPRESSURE: 2448 -4182.4 -34.3135 -32.5891 -42.354 -4175.34 42.4118 -28.9954 47.3612 -3648.95 ENERGY: 2448 3133.0990 4012.3287 5605.5361 12.1176 -108891.4728 4677.6713 0.0000 0.0000 0.0000 -91450.7201 0.0000 -91450.7201 -91450.7201 0.0000 -4010.2321 -4002.2318 373612.4489 -4010.2321 -4002.2318 LINE MINIMIZER BRACKET: DX 0.000399961 2.56652e-05 DU -0.495424 0.00391242 DUDX -2512.49 -70.6721 86.1659 PRESSURE: 2449 -4192.21 -38.6203 -34.6223 -38.6203 -4185.85 42.0832 -34.6223 42.0832 -3651.44 GPRESSURE: 2449 -4182.34 -34.317 -32.5051 -42.362 -4175.19 42.3772 -28.9316 47.2751 -3648.86 ENERGY: 2449 3132.9683 4012.3628 5605.5363 12.1178 -108891.3734 4677.6630 0.0000 0.0000 0.0000 -91450.7252 0.0000 -91450.7252 -91450.7252 0.0000 -4009.8316 -4002.1311 373612.4489 -4009.8316 -4002.1311 LINE MINIMIZER BRACKET: DX 4.0648e-06 2.16004e-05 DU -0.00123437 0.00514679 DUDX -70.6721 -45.8573 86.1659 PRESSURE: 2450 -4192.25 -38.6157 -34.6314 -38.6157 -4185.9 42.0767 -34.6314 42.0767 -3651.47 GPRESSURE: 2450 -4182.34 -34.3155 -32.5155 -42.3597 -4175.2 42.3779 -28.9398 47.2814 -3648.87 TIMING: 2450 CPU: 400.161, 0.158435/step Wall: 400.161, 0.158435/step, 0.0682153 hours remaining, 2589.269531 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 3132.9813 4012.3594 5605.5363 12.1177 -108891.3815 4677.6638 0.0000 0.0000 0.0000 -91450.7230 0.0000 -91450.7230 -91450.7230 0.0000 -4009.8697 -4002.1394 373612.4489 -4009.8697 -4002.1394 LINE MINIMIZER BRACKET: DX 4.0648e-06 2.16004e-06 DU -0.00123437 0.00224304 DUDX -70.6721 -45.8573 -32.6651 PRESSURE: 2451 -4192.21 -38.6203 -34.6223 -38.6203 -4185.85 42.0832 -34.6223 42.0832 -3651.44 GPRESSURE: 2451 -4182.34 -34.317 -32.5051 -42.362 -4175.19 42.3772 -28.9316 47.2751 -3648.86 ENERGY: 2451 3132.9683 4012.3628 5605.5363 12.1178 -108891.3734 4677.6630 0.0000 0.0000 0.0000 -91450.7252 0.0000 -91450.7252 -91450.7252 0.0000 -4009.8316 -4002.1311 373612.4489 -4009.8316 -4002.1311 LINE MINIMIZER REDUCING GRADIENT FROM 5715.06 TO 5.71506 PRESSURE: 2452 -4196.09 -38.5735 -33.0468 -38.5735 -4188.82 42.742 -33.0468 42.742 -3658.31 GPRESSURE: 2452 -4182.59 -34.8367 -30.6054 -42.0306 -4174.68 43.4976 -26.6322 49.5312 -3652.58 ENERGY: 2452 3133.5501 4010.2042 5605.5216 12.0403 -108892.5873 4677.6761 0.0000 0.0000 0.0000 -91453.5950 0.0000 -91453.5950 -91453.5950 0.0000 -4014.4063 -4003.2825 373612.4489 -4014.4063 -4003.2825 PRESSURE: 2453 -4201.24 -38.6484 -31.4453 -38.6484 -4193.02 43.4098 -31.4453 43.4098 -3666.36 GPRESSURE: 2453 -4182.79 -35.4267 -28.6672 -41.7768 -4174.11 44.6138 -24.2974 51.789 -3656.29 ENERGY: 2453 3135.5105 4008.4691 5605.5422 12.0145 -108893.8141 4677.8900 0.0000 0.0000 0.0000 -91454.3878 0.0000 -91454.3878 -91454.3878 0.0000 -4020.2073 -4004.3945 373612.4489 -4020.2073 -4004.3945 PRESSURE: 2454 -4216.01 -38.7957 -28.1501 -38.7957 -4205.5 44.8606 -28.1501 44.8606 -3686.35 GPRESSURE: 2454 -4183.68 -36.4613 -24.6514 -41.1113 -4173.22 46.9192 -19.5113 56.4238 -3663.96 ENERGY: 2454 3143.5743 4006.2687 5605.6877 12.1189 -108896.7775 4678.9453 0.0000 0.0000 0.0000 -91450.1826 0.0000 -91450.1826 -91450.1826 0.0000 -4035.9561 -4006.9517 373612.4489 -4035.9561 -4006.9517 LINE MINIMIZER BRACKET: DX 0.000684893 0.00136979 DU -0.792817 4.2052 DUDX -2775.56 173.097 6110.99 PRESSURE: 2455 -4200.67 -38.6203 -31.6354 -38.6203 -4192.56 43.3324 -31.6354 43.3324 -3665.52 GPRESSURE: 2455 -4182.76 -35.3493 -28.8914 -41.784 -4174.18 44.4921 -24.5613 51.5537 -3655.93 ENERGY: 2455 3135.2524 4008.6236 5605.5386 12.0147 -108893.6976 4677.8594 0.0000 0.0000 0.0000 -91454.4091 0.0000 -91454.4091 -91454.4091 0.0000 -4019.5792 -4004.2917 373612.4489 -4019.5792 -4004.2917 LINE MINIMIZER BRACKET: DX 0.000616404 6.84893e-05 DU -0.814026 0.0212087 DUDX -2775.56 -122.253 173.097 PRESSURE: 2456 -4200.74 -38.6219 -31.6049 -38.6219 -4192.63 43.3409 -31.6049 43.3409 -3665.64 GPRESSURE: 2456 -4182.76 -35.3579 -28.856 -41.7807 -4174.17 44.5066 -24.5208 51.5843 -3655.99 ENERGY: 2456 3135.2881 4008.6014 5605.5391 12.0147 -108893.7168 4677.8636 0.0000 0.0000 0.0000 -91454.4100 0.0000 -91454.4100 -91454.4100 0.0000 -4019.6702 -4004.3089 373612.4489 -4019.6702 -4004.3089 LINE MINIMIZER BRACKET: DX 9.69285e-06 5.87964e-05 DU -0.000937619 0.0221463 DUDX -122.253 -80.4293 173.097 PRESSURE: 2457 -4200.79 -38.6307 -31.5853 -38.6307 -4192.67 43.3419 -31.5853 43.3419 -3665.71 GPRESSURE: 2457 -4182.77 -35.3714 -28.834 -41.7867 -4174.17 44.5108 -24.4944 51.5991 -3656.01 ENERGY: 2457 3135.3098 4008.5881 5605.5394 12.0146 -108893.7264 4677.8661 0.0000 0.0000 0.0000 -91454.4084 0.0000 -91454.4084 -91454.4084 0.0000 -4019.7234 -4004.3173 373612.4489 -4019.7234 -4004.3173 LINE MINIMIZER BRACKET: DX 9.69285e-06 5.87964e-06 DU -0.000937619 0.00159494 DUDX -122.253 -80.4293 -55.0529 PRESSURE: 2458 -4200.74 -38.6219 -31.6049 -38.6219 -4192.63 43.3409 -31.6049 43.3409 -3665.64 GPRESSURE: 2458 -4182.76 -35.3579 -28.856 -41.7807 -4174.17 44.5066 -24.5208 51.5843 -3655.99 ENERGY: 2458 3135.2881 4008.6014 5605.5391 12.0147 -108893.7168 4677.8636 0.0000 0.0000 0.0000 -91454.4100 0.0000 -91454.4100 -91454.4100 0.0000 -4019.6702 -4004.3089 373612.4489 -4019.6702 -4004.3089 LINE MINIMIZER REDUCING GRADIENT FROM 8159.45 TO 8.15945 PRESSURE: 2459 -4200.34 -39.1642 -30.4236 -39.1642 -4195.15 44.9257 -30.4236 44.9257 -3661.2 GPRESSURE: 2459 -4183.98 -36.4497 -27.9491 -41.7867 -4176.69 44.0882 -24.1329 51.7897 -3649.71 ENERGY: 2459 3134.9824 4006.4632 5605.4992 11.9345 -108894.8996 4677.9701 0.0000 0.0000 0.0000 -91458.0502 0.0000 -91458.0502 -91458.0502 0.0000 -4018.8988 -4003.4596 373612.4489 -4018.8988 -4003.4596 LDB: ============= START OF LOAD BALANCING ============== 429.085 LDB: ============== END OF LOAD BALANCING =============== 429.085 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 429.086 PRESSURE: 2460 -4201.58 -39.771 -29.3525 -39.771 -4199.19 46.6126 -29.3525 46.6126 -3658.33 GPRESSURE: 2460 -4184.99 -37.5152 -27.1229 -41.763 -4178.94 43.7681 -23.8292 52.1079 -3643.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460 3136.1578 4004.8137 5605.4869 11.8834 -108896.0179 4678.3597 0.0000 0.0000 0.0000 -91459.3165 0.0000 -91459.3165 -91459.3165 0.0000 -4019.6977 -4002.4207 373612.4489 -4019.6977 -4002.4207 PRESSURE: 2461 -4209.51 -41.077 -27.338 -41.077 -4212.84 50.029 -27.338 50.029 -3657.18 GPRESSURE: 2461 -4186.95 -39.4261 -25.4952 -41.5058 -4183.62 43.1595 -23.2621 52.8107 -3630.2 ENERGY: 2461 3142.9771 4002.9762 5605.5454 11.8684 -108898.5789 4680.0338 0.0000 0.0000 0.0000 -91455.1780 0.0000 -91455.1780 -91455.1780 0.0000 -4026.5092 -4000.2565 373612.4489 -4026.5092 -4000.2565 LINE MINIMIZER BRACKET: DX 0.000567575 0.00113515 DU -1.26626 4.13844 DUDX -4279.26 -375.325 7535.19 PRESSURE: 2462 -4202.06 -39.8787 -29.121 -39.8787 -4200.21 46.9378 -29.121 46.9378 -3657.92 GPRESSURE: 2462 -4185.22 -37.7014 -26.9366 -41.7343 -4179.39 43.6915 -23.7456 52.1593 -3642.03 ENERGY: 2462 3136.5710 4004.5423 5605.4877 11.8767 -108896.2539 4678.4725 0.0000 0.0000 0.0000 -91459.3036 0.0000 -91459.3036 -91459.3036 0.0000 -4020.0660 -4002.2092 373612.4489 -4020.0660 -4002.2092 LINE MINIMIZER BRACKET: DX 0.000567575 0.000113515 DU -1.26626 0.012861 DUDX -4279.26 -375.325 408.658 PRESSURE: 2463 -4201.76 -39.8046 -29.2607 -39.8046 -4199.56 46.7345 -29.2607 46.7345 -3658.15 GPRESSURE: 2463 -4185.08 -37.5802 -27.0486 -41.7441 -4179.1 43.7357 -23.7943 52.1245 -3642.82 ENERGY: 2463 3136.3094 4004.7072 5605.4870 11.8807 -108896.1015 4678.4016 0.0000 0.0000 0.0000 -91459.3155 0.0000 -91459.3155 -91459.3155 0.0000 -4019.8242 -4002.3331 373612.4489 -4019.8242 -4002.3331 LINE MINIMIZER BRACKET: DX 0.000567575 4.3597e-05 DU -1.26626 0.000926879 DUDX -4279.26 -375.325 -74.364 PRESSURE: 2464 -4201.58 -39.771 -29.3525 -39.771 -4199.19 46.6126 -29.3525 46.6126 -3658.33 GPRESSURE: 2464 -4184.99 -37.5152 -27.1229 -41.763 -4178.94 43.7681 -23.8292 52.1079 -3643.33 ENERGY: 2464 3136.1578 4004.8137 5605.4869 11.8834 -108896.0179 4678.3597 0.0000 0.0000 0.0000 -91459.3165 0.0000 -91459.3165 -91459.3165 0.0000 -4019.6977 -4002.4207 373612.4489 -4019.6977 -4002.4207 LINE MINIMIZER REDUCING GRADIENT FROM 9206.84 TO 9.20684 PRESSURE: 2465 -4198.68 -41.0429 -29.5872 -41.0429 -4199.76 45.5451 -29.5872 45.5451 -3657.8 GPRESSURE: 2465 -4182.66 -38.4348 -28.762 -41.595 -4180 43.2521 -25.4374 51.0727 -3642.82 ENERGY: 2465 3135.5712 4004.1849 5605.4005 11.8436 -108898.8339 4678.9575 0.0000 0.0000 0.0000 -91462.8764 0.0000 -91462.8764 -91462.8764 0.0000 -4018.7473 -4001.8279 373612.4489 -4018.7473 -4001.8279 PRESSURE: 2466 -4197.71 -42.3383 -29.953 -42.3383 -4202.24 44.6237 -29.953 44.6237 -3659.02 GPRESSURE: 2466 -4180.18 -39.2715 -30.4811 -41.3481 -4180.97 42.8774 -27.1343 50.1912 -3642.16 ENERGY: 2466 3136.9836 4004.1102 5605.3436 11.8593 -108901.6325 4679.8733 0.0000 0.0000 0.0000 -91463.4625 0.0000 -91463.4625 -91463.4625 0.0000 -4019.6527 -4001.1030 373612.4489 -4019.6527 -4001.1030 PRESSURE: 2467 -4202.46 -45.2616 -30.5925 -45.2616 -4213.26 42.8871 -30.5925 42.8871 -3667.26 GPRESSURE: 2467 -4175.64 -40.937 -33.6594 -40.8447 -4182.98 42.239 -30.301 48.5532 -3641 ENERGY: 2467 3145.8308 4005.6257 5605.3185 12.0576 -108907.8310 4682.7157 0.0000 0.0000 0.0000 -91456.2827 0.0000 -91456.2827 -91456.2827 0.0000 -4027.6625 -3999.8721 373612.4489 -4027.6625 -3999.8721 LINE MINIMIZER BRACKET: DX 0.00054197 0.00108394 DU -0.586131 7.17983 DUDX -3960.52 1317.23 12008 PRESSURE: 2468 -4197.77 -42.0175 -29.8502 -42.0175 -4201.42 44.8643 -29.8502 44.8643 -3658.5 GPRESSURE: 2468 -4180.87 -39.091 -30.0128 -41.4634 -4180.76 42.9678 -26.6694 50.4196 -3642.35 ENERGY: 2468 3136.3965 4004.0755 5605.3563 11.8495 -108900.8760 4679.5894 0.0000 0.0000 0.0000 -91463.6089 0.0000 -91463.6089 -91463.6089 0.0000 -4019.2304 -4001.3261 373612.4489 -4019.2304 -4001.3261 LINE MINIMIZER BRACKET: DX 0.000393161 0.000148809 DU -0.73252 0.146389 DUDX -3960.52 -135.344 1317.23 PRESSURE: 2469 -4197.77 -42.0538 -29.8549 -42.0538 -4201.5 44.8289 -29.8549 44.8289 -3658.56 GPRESSURE: 2469 -4180.81 -39.1133 -30.0553 -41.4554 -4180.79 42.9477 -26.7114 50.3854 -3642.35 ENERGY: 2469 3136.4484 4004.0770 5605.3549 11.8503 -108900.9626 4679.6167 0.0000 0.0000 0.0000 -91463.6153 0.0000 -91463.6153 -91463.6153 0.0000 -4019.2777 -4001.3149 373612.4489 -4019.2777 -4001.3149 LINE MINIMIZER BRACKET: DX 1.48809e-05 0.000133928 DU -0.0064248 0.152814 DUDX -135.344 9.69651 1317.23 PRESSURE: 2470 -4197.77 -42.0506 -29.8551 -42.0506 -4201.49 44.8328 -29.8551 44.8328 -3658.55 GPRESSURE: 2470 -4180.82 -39.1117 -30.0518 -41.4565 -4180.78 42.9502 -26.7081 50.3888 -3642.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2470 3136.4431 4004.0769 5605.3550 11.8502 -108900.9525 4679.6140 0.0000 0.0000 0.0000 -91463.6133 0.0000 -91463.6133 -91463.6133 0.0000 -4019.2714 -4001.3147 373612.4489 -4019.2714 -4001.3147 LINE MINIMIZER BRACKET: DX 1.48809e-06 0.000133928 DU -0.00197394 0.152814 DUDX -4.7726 9.69651 1317.23 LINE MINIMIZER REDUCING GRADIENT FROM 6694.89 TO 6.69489 PRESSURE: 2471 -4194.69 -42.0784 -26.5939 -42.0784 -4197.17 44.2252 -26.5939 44.2252 -3656.42 GPRESSURE: 2471 -4182.32 -39.7898 -29.2257 -41.6054 -4181.33 43.8403 -25.601 50.2845 -3644.8 ENERGY: 2471 3135.9592 4004.4479 5605.3102 11.9168 -108904.5503 4680.3459 0.0000 0.0000 0.0000 -91466.5703 0.0000 -91466.5703 -91466.5703 0.0000 -4016.0963 -4002.8199 373612.4489 -4016.0963 -4002.8199 PRESSURE: 2472 -4193.4 -42.1621 -23.3317 -42.1621 -4194.44 43.5447 -23.3317 43.5447 -3655.76 GPRESSURE: 2472 -4184.06 -40.4452 -28.3696 -41.7292 -4181.96 44.6762 -24.4731 50.1242 -3647.32 ENERGY: 2472 3136.9480 4005.2775 5605.3084 12.0623 -108908.3010 4681.2998 0.0000 0.0000 0.0000 -91467.4050 0.0000 -91467.4050 -91467.4050 0.0000 -4014.5310 -4004.4442 373612.4489 -4014.5310 -4004.4442 PRESSURE: 2473 -4195.47 -42.3085 -16.6484 -42.3085 -4193.67 42.0895 -16.6484 42.0895 -3658.61 GPRESSURE: 2473 -4187.52 -41.4497 -26.3955 -41.6871 -4183.38 46.332 -21.9939 49.8041 -3652.28 ENERGY: 2473 3143.3431 4008.3145 5605.4341 12.5871 -108915.9837 4683.9085 0.0000 0.0000 0.0000 -91462.3964 0.0000 -91462.3964 -91462.3964 0.0000 -4015.9160 -4007.7276 373612.4489 -4015.9160 -4007.7276 LINE MINIMIZER BRACKET: DX 0.0006154 0.0012308 DU -0.83474 5.00862 DUDX -3118.23 468.401 7691.44 PRESSURE: 2474 -4193.45 -42.132 -23.7714 -42.132 -4194.71 43.6284 -23.7714 43.6284 -3655.77 GPRESSURE: 2474 -4183.8 -40.3448 -28.5036 -41.6972 -4181.88 44.5648 -24.6413 50.1381 -3647 ENERGY: 2474 3136.7388 4005.1453 5605.3062 12.0392 -108907.8108 4681.1647 0.0000 0.0000 0.0000 -91467.4166 0.0000 -91467.4166 -91467.4166 0.0000 -4014.6418 -4004.2287 373612.4489 -4014.6418 -4004.2287 LINE MINIMIZER BRACKET: DX 0.000536418 7.89815e-05 DU -0.846282 0.0115418 DUDX -3118.23 7.43361 468.401 PRESSURE: 2475 -4193.55 -42.1258 -24.0486 -42.1258 -4194.89 43.6992 -24.0486 43.6992 -3655.79 GPRESSURE: 2475 -4183.68 -40.2915 -28.5714 -41.6895 -4181.81 44.502 -24.7323 50.163 -3646.78 ENERGY: 2475 3136.6105 4005.0599 5605.3052 12.0243 -108907.4874 4681.0751 0.0000 0.0000 0.0000 -91467.4125 0.0000 -91467.4125 -91467.4125 0.0000 -4014.7405 -4004.0937 373612.4489 -4014.7405 -4004.0937 LINE MINIMIZER BRACKET: DX 5.36418e-05 7.89815e-05 DU -0.00406931 0.0115418 DUDX -305.551 7.43361 468.401 PRESSURE: 2476 -4193.46 -42.1256 -23.7966 -42.1256 -4194.73 43.6281 -23.7966 43.6281 -3655.76 GPRESSURE: 2476 -4183.8 -40.3335 -28.5076 -41.6908 -4181.88 44.551 -24.6479 50.1333 -3646.97 ENERGY: 2476 3136.7255 4005.1366 5605.3061 12.0377 -108907.7795 4681.1556 0.0000 0.0000 0.0000 -91467.4180 0.0000 -91467.4180 -91467.4180 0.0000 -4014.6523 -4004.2163 373612.4489 -4014.6523 -4004.2163 LINE MINIMIZER BRACKET: DX 4.82777e-05 5.36418e-06 DU -0.0054756 0.00140629 DUDX -305.551 -23.8748 7.43361 PRESSURE: 2477 -4193.46 -42.1261 -23.7934 -42.1261 -4194.73 43.6273 -23.7934 43.6273 -3655.76 GPRESSURE: 2477 -4183.8 -40.3344 -28.5067 -41.6912 -4181.88 44.5516 -24.6465 50.1329 -3646.97 ENERGY: 2477 3136.7268 4005.1375 5605.3061 12.0378 -108907.7817 4681.1565 0.0000 0.0000 0.0000 -91467.4169 0.0000 -91467.4169 -91467.4169 0.0000 -4014.6502 -4004.2165 373612.4489 -4014.6502 -4004.2165 LINE MINIMIZER BRACKET: DX 4.82777e-05 5.36418e-07 DU -0.0054756 0.0011124 DUDX -305.551 -23.8748 -20.739 PRESSURE: 2478 -4193.46 -42.1256 -23.7966 -42.1256 -4194.73 43.6281 -23.7966 43.6281 -3655.76 GPRESSURE: 2478 -4183.8 -40.3335 -28.5076 -41.6908 -4181.88 44.551 -24.6479 50.1333 -3646.97 ENERGY: 2478 3136.7255 4005.1366 5605.3061 12.0377 -108907.7795 4681.1556 0.0000 0.0000 0.0000 -91467.4180 0.0000 -91467.4180 -91467.4180 0.0000 -4014.6523 -4004.2163 373612.4489 -4014.6523 -4004.2163 LINE MINIMIZER REDUCING GRADIENT FROM 6668.16 TO 6.66816 PRESSURE: 2479 -4186.57 -45.2348 -23.8844 -45.2348 -4186.56 44.9025 -23.8844 44.9025 -3641.42 GPRESSURE: 2479 -4182.69 -43.3439 -29.347 -43.9212 -4181.41 44.6294 -26.5791 49.6002 -3637.38 ENERGY: 2479 3134.7541 4007.0861 5605.3096 12.1326 -108911.1989 4681.6006 0.0000 0.0000 0.0000 -91470.3160 0.0000 -91470.3160 -91470.3160 0.0000 -4004.8498 -4000.4928 373612.4489 -4004.8498 -4000.4928 LDB: ============= START OF LOAD BALANCING ============== 432.124 LDB: Largest compute 34 load 0.101663 is 3.9% of average load 2.619670 LDB: Average compute 0.010729 is 0.4% of average load 2.619670 LDB: TIME 432.127 LOAD: AVG 2.61967 MAX 2.74864 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 None MEM: 2588.88 MB LDB: TIME 432.13 LOAD: AVG 2.61967 MAX 2.74864 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2588.88 MB LDB: TIME 432.133 LOAD: AVG 2.61967 MAX 2.62893 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2588.88 MB LDB: ============== END OF LOAD BALANCING =============== 432.134 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 432.134 PRESSURE: 2480 -4181.17 -48.3027 -23.9258 -48.3027 -4179.85 46.1348 -23.9258 46.1348 -3628.28 GPRESSURE: 2480 -4181.54 -46.2413 -30.1043 -46.0472 -4180.9 44.6684 -28.4295 49.0281 -3627.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2480 3134.4583 4009.5689 5605.3537 12.2644 -108914.5456 4682.2523 0.0000 0.0000 0.0000 -91470.6480 0.0000 -91470.6480 -91470.6480 0.0000 -3996.4366 -3996.6850 373612.4489 -3996.4366 -3996.6850 PRESSURE: 2481 -4175.31 -54.4866 -24.0067 -54.4866 -4171.1 48.6891 -24.0067 48.6891 -3606.35 GPRESSURE: 2481 -4179.52 -51.8807 -31.5097 -50.1455 -4180.04 44.8532 -32.0361 47.994 -3608.29 ENERGY: 2481 3138.9030 4016.1346 5605.5634 12.6388 -108921.5051 4684.2073 0.0000 0.0000 0.0000 -91464.0580 0.0000 -91464.0580 -91464.0580 0.0000 -3984.2552 -3989.2808 373612.4489 -3984.2552 -3989.2808 LINE MINIMIZER BRACKET: DX 0.000607413 0.00121483 DU -0.332008 6.59001 DUDX -2675.86 1328.37 9396.54 PRESSURE: 2482 -4182.84 -47.1983 -23.9147 -47.1983 -4182.01 45.6809 -23.9147 45.6809 -3632.7 GPRESSURE: 2482 -4181.88 -45.206 -29.8432 -45.2841 -4181.03 44.6367 -27.7822 49.2119 -3631 ENERGY: 2482 3134.3714 4008.6284 5605.3334 12.2135 -108913.2995 4681.9974 0.0000 0.0000 0.0000 -91470.7555 0.0000 -91470.7555 -91470.7555 0.0000 -3999.1870 -3997.9739 373612.4489 -3999.1870 -3997.9739 LINE MINIMIZER BRACKET: DX 0.000392244 0.000215169 DU -0.439521 0.107513 DUDX -2675.86 -91.6521 1328.37 PRESSURE: 2483 -4182.65 -47.3129 -23.9129 -47.3129 -4181.79 45.7323 -23.9129 45.7323 -3632.24 GPRESSURE: 2483 -4181.83 -45.3134 -29.8665 -45.3647 -4181.02 44.6458 -27.8446 49.2004 -3630.65 ENERGY: 2483 3134.3706 4008.7194 5605.3352 12.2183 -108913.4123 4682.0217 0.0000 0.0000 0.0000 -91470.7470 0.0000 -91470.7470 -91470.7470 0.0000 -3998.8915 -3997.8331 373612.4489 -3998.8915 -3997.8331 LINE MINIMIZER BRACKET: DX 0.000392244 2.15169e-05 DU -0.439521 0.00848176 DUDX -2675.86 -91.6521 50.2415 PRESSURE: 2484 -4182.82 -47.2127 -23.9131 -47.2127 -4182 45.6846 -23.9131 45.6846 -3632.66 GPRESSURE: 2484 -4181.88 -45.2196 -29.8445 -45.2952 -4181.04 44.6363 -27.7871 49.2091 -3630.97 ENERGY: 2484 3134.3712 4008.6375 5605.3336 12.2139 -108913.3141 4681.9998 0.0000 0.0000 0.0000 -91470.7581 0.0000 -91470.7581 -91470.7581 0.0000 -3999.1609 -3997.9632 373612.4489 -3999.1609 -3997.9632 LINE MINIMIZER BRACKET: DX 2.15169e-06 1.93652e-05 DU -0.00262215 0.0111039 DUDX -91.6521 -77.4563 50.2415 PRESSURE: 2485 -4182.81 -47.223 -23.9137 -47.223 -4181.98 45.6899 -23.9137 45.6899 -3632.62 GPRESSURE: 2485 -4181.88 -45.229 -29.8475 -45.3026 -4181.04 44.6377 -27.7937 49.2088 -3630.94 ENERGY: 2485 3134.3710 4008.6456 5605.3337 12.2144 -108913.3249 4682.0020 0.0000 0.0000 0.0000 -91470.7581 0.0000 -91470.7581 -91470.7581 0.0000 -3999.1348 -3997.9511 373612.4489 -3999.1348 -3997.9511 LINE MINIMIZER BRACKET: DX 2.15169e-06 1.93652e-06 DU -0.00262215 7.18236e-05 DUDX -91.6521 -77.4563 -64.6871 PRESSURE: 2486 -4182.82 -47.2127 -23.9131 -47.2127 -4182 45.6846 -23.9131 45.6846 -3632.66 GPRESSURE: 2486 -4181.88 -45.2196 -29.8445 -45.2952 -4181.04 44.6363 -27.7871 49.2091 -3630.97 ENERGY: 2486 3134.3712 4008.6375 5605.3336 12.2139 -108913.3141 4681.9998 0.0000 0.0000 0.0000 -91470.7582 0.0000 -91470.7582 -91470.7582 0.0000 -3999.1609 -3997.9632 373612.4489 -3999.1609 -3997.9632 LINE MINIMIZER REDUCING GRADIENT FROM 6292.26 TO 6.29226 PRESSURE: 2487 -4177.87 -48.3224 -25.3226 -48.3224 -4176.87 47.5027 -25.3226 47.5027 -3628.9 GPRESSURE: 2487 -4181.69 -45.3904 -29.4335 -44.1894 -4182.24 45.962 -28.2717 49.9168 -3631.23 ENERGY: 2487 3131.6284 4011.5563 5605.3478 12.1741 -108916.7263 4682.4474 0.0000 0.0000 0.0000 -91473.5723 0.0000 -91473.5723 -91473.5723 0.0000 -3994.5472 -3998.3871 373612.4489 -3994.5472 -3998.3871 PRESSURE: 2488 -4174.22 -49.4572 -26.7615 -49.4572 -4173.23 49.3415 -26.7615 49.3415 -3626.29 GPRESSURE: 2488 -4181.35 -45.5123 -29.0303 -43.0386 -4183.54 47.3288 -28.7703 50.6719 -3631.34 ENERGY: 2488 3130.3330 4015.0053 5605.4009 12.1778 -108920.0687 4683.0760 0.0000 0.0000 0.0000 -91474.0757 0.0000 -91474.0757 -91474.0757 0.0000 -3991.2453 -3998.7451 373612.4489 -3991.2453 -3998.7451 PRESSURE: 2489 -4171.59 -51.8835 -29.5764 -51.8835 -4170.45 53.0203 -29.5764 53.0203 -3625.41 GPRESSURE: 2489 -4181 -45.6638 -28.0951 -40.6789 -4186.51 50.1561 -29.6477 52.2543 -3631.99 ENERGY: 2489 3132.0969 4023.4913 5605.6233 12.3166 -108927.1150 4684.9015 0.0000 0.0000 0.0000 -91468.6853 0.0000 -91468.6853 -91468.6853 0.0000 -3989.1477 -3999.8357 373612.4489 -3989.1477 -3999.8357 LINE MINIMIZER BRACKET: DX 0.000620312 0.00124062 DU -0.503425 5.39044 DUDX -2769.31 764.965 7884.67 PRESSURE: 2490 -4174.99 -49.1736 -26.3875 -49.1736 -4173.99 48.9175 -26.3875 48.9175 -3626.79 GPRESSURE: 2490 -4181.46 -45.4808 -29.1031 -43.3147 -4183.23 47.0166 -28.6265 50.5071 -3631.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2490 3130.5142 4014.1199 5605.3844 12.1729 -108919.2637 4682.9065 0.0000 0.0000 0.0000 -91474.1658 0.0000 -91474.1658 -91474.1658 0.0000 -3991.9256 -3998.6654 373612.4489 -3991.9256 -3998.6654 LINE MINIMIZER BRACKET: DX 0.000469818 0.000150494 DU -0.593516 0.0900916 DUDX -2769.31 -93.8834 764.965 PRESSURE: 2491 -4174.92 -49.2098 -26.4261 -49.2098 -4173.92 48.9591 -26.4261 48.9591 -3626.73 GPRESSURE: 2491 -4181.46 -45.4923 -29.0971 -43.2944 -4183.27 47.0471 -28.642 50.5237 -3631.3 ENERGY: 2491 3130.4922 4014.2070 5605.3860 12.1732 -108919.3468 4682.9230 0.0000 0.0000 0.0000 -91474.1653 0.0000 -91474.1653 -91474.1653 0.0000 -3991.8566 -3998.6758 373612.4489 -3991.8566 -3998.6758 LINE MINIMIZER BRACKET: DX 0.000469818 1.50494e-05 DU -0.593516 0.00051264 DUDX -2769.31 -93.8834 -8.00965 PRESSURE: 2492 -4174.99 -49.1736 -26.3875 -49.1736 -4173.99 48.9175 -26.3875 48.9175 -3626.79 GPRESSURE: 2492 -4181.46 -45.4808 -29.1031 -43.3147 -4183.23 47.0166 -28.6265 50.5071 -3631.3 ENERGY: 2492 3130.5142 4014.1199 5605.3844 12.1729 -108919.2637 4682.9065 0.0000 0.0000 0.0000 -91474.1658 0.0000 -91474.1658 -91474.1658 0.0000 -3991.9256 -3998.6654 373612.4489 -3991.9256 -3998.6654 LINE MINIMIZER REDUCING GRADIENT FROM 6860.81 TO 6.86081 PRESSURE: 2493 -4176.07 -48.2094 -27.2198 -48.2094 -4174.53 49.4316 -27.2198 49.4316 -3622.84 GPRESSURE: 2493 -4185.71 -43.9846 -27.7989 -40.999 -4184.74 48.5814 -27.494 51.1448 -3631.5 ENERGY: 2493 3129.4650 4016.3256 5605.4161 12.0183 -108923.6828 4683.3213 0.0000 0.0000 0.0000 -91477.1366 0.0000 -91477.1366 -91477.1366 0.0000 -3991.1463 -4000.6488 373612.4489 -3991.1463 -4000.6488 PRESSURE: 2494 -4178.82 -47.2537 -28.0012 -47.2537 -4176.6 49.9208 -28.0012 49.9208 -3620.26 GPRESSURE: 2494 -4190.04 -42.4248 -26.4128 -38.6275 -4186.28 50.1656 -26.2917 51.7934 -3631.64 ENERGY: 2494 3129.8053 4018.9890 5605.4762 11.9145 -108928.1431 4683.9297 0.0000 0.0000 0.0000 -91478.0284 0.0000 -91478.0284 -91478.0284 0.0000 -3991.8889 -4002.6535 373612.4489 -3991.8889 -4002.6535 PRESSURE: 2495 -4189.15 -45.5596 -29.6941 -45.5596 -4185.48 50.6097 -29.6941 50.6097 -3619.32 GPRESSURE: 2495 -4198.79 -39.3192 -23.701 -33.9022 -4189.63 53.1492 -23.938 52.9023 -3631.86 ENERGY: 2495 3134.6667 4025.6883 5605.6802 11.8591 -108937.2498 4685.7527 0.0000 0.0000 0.0000 -91473.6028 0.0000 -91473.6028 -91473.6028 0.0000 -3997.9869 -4006.7605 373612.4489 -3997.9869 -4006.7605 LINE MINIMIZER BRACKET: DX 0.000587828 0.00117566 DU -0.891839 4.4256 DUDX -3345.41 181.266 7289.34 PRESSURE: 2496 -4178.46 -47.3572 -27.9201 -47.3572 -4176.34 49.8852 -27.9201 49.8852 -3620.44 GPRESSURE: 2496 -4189.6 -42.5914 -26.5498 -38.8755 -4186.14 50.0178 -26.4094 51.7413 -3631.62 ENERGY: 2496 3129.7087 4018.7021 5605.4689 11.9226 -108927.6971 4683.8599 0.0000 0.0000 0.0000 -91478.0348 0.0000 -91478.0348 -91478.0348 0.0000 -3991.7482 -4002.4549 373612.4489 -3991.7482 -4002.4549 LINE MINIMIZER BRACKET: DX 0.000529045 5.87828e-05 DU -0.89826 0.0064216 DUDX -3345.41 -172.004 181.266 PRESSURE: 2497 -4178.56 -47.3292 -27.9395 -47.3292 -4176.4 49.8965 -27.9395 49.8965 -3620.38 GPRESSURE: 2497 -4189.73 -42.5441 -26.5031 -38.8036 -4186.17 50.0638 -26.3679 51.7576 -3631.62 ENERGY: 2497 3129.7368 4018.7893 5605.4711 11.9201 -108927.8264 4683.8811 0.0000 0.0000 0.0000 -91478.0281 0.0000 -91478.0281 -91478.0281 0.0000 -3991.7823 -4002.5083 373612.4489 -3991.7823 -4002.5083 LINE MINIMIZER BRACKET: DX 0.000529045 1.79751e-05 DU -0.89826 0.00676063 DUDX -3345.41 -172.004 -63.9583 PRESSURE: 2498 -4178.46 -47.3572 -27.9201 -47.3572 -4176.34 49.8852 -27.9201 49.8852 -3620.44 GPRESSURE: 2498 -4189.6 -42.5914 -26.5498 -38.8755 -4186.14 50.0178 -26.4094 51.7413 -3631.62 ENERGY: 2498 3129.7087 4018.7021 5605.4689 11.9226 -108927.6971 4683.8599 0.0000 0.0000 0.0000 -91478.0348 0.0000 -91478.0348 -91478.0348 0.0000 -3991.7482 -4002.4549 373612.4489 -3991.7482 -4002.4549 LINE MINIMIZER REDUCING GRADIENT FROM 6597.85 TO 6.59785 PRESSURE: 2499 -4183.05 -48.3547 -28.3742 -48.3547 -4182.35 50.2686 -28.3742 50.2686 -3618.3 GPRESSURE: 2499 -4191.04 -43.423 -25.8157 -39.3058 -4188.12 51.7927 -25.6435 52.4827 -3627.58 ENERGY: 2499 3129.8972 4019.4414 5605.4637 11.8087 -108931.6641 4684.0859 0.0000 0.0000 0.0000 -91480.9671 0.0000 -91480.9671 -91480.9671 0.0000 -3994.5673 -4002.2471 373612.4489 -3994.5673 -4002.2471 PRESSURE: 2500 -4189.11 -49.3802 -28.7849 -49.3802 -4189.79 50.5841 -28.7849 50.5841 -3617.51 GPRESSURE: 2500 -4192.38 -44.2331 -25.0189 -39.7142 -4190.1 53.5216 -24.82 53.1817 -3623.52 TIMING: 2500 CPU: 408.049, 0.157772/step Wall: 408.049, 0.157772/step, 0.0657385 hours remaining, 2588.597656 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 3131.5532 4020.5712 5605.4896 11.7233 -108935.6109 4684.4870 0.0000 0.0000 0.0000 -91481.7866 0.0000 -91481.7866 -91481.7866 0.0000 -3998.8028 -4002.0024 373612.4489 -3998.8028 -4002.0024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.006 seconds, 2588.598 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2501 -4206.05 -51.4048 -29.544 -51.4048 -4209.39 51.2202 -29.544 51.2202 -3620.08 GPRESSURE: 2501 -4195.28 -45.6806 -23.3003 -40.3648 -4194.43 57.0635 -23.069 54.6587 -3615.49 ENERGY: 2501 3139.2722 4024.0022 5605.6345 11.6381 -108943.7622 4685.8345 0.0000 0.0000 0.0000 -91477.3806 0.0000 -91477.3806 -91477.3806 0.0000 -4011.8402 -4001.7365 373612.4489 -4011.8402 -4001.7365 LINE MINIMIZER BRACKET: DX 0.000596816 0.00119363 DU -0.819503 4.40602 DUDX -3175.31 255.399 7156.47 PRESSURE: 2502 -4188.47 -49.2942 -28.7427 -49.2942 -4188.97 50.5366 -28.7427 50.5366 -3617.52 GPRESSURE: 2502 -4192.29 -44.1711 -25.0975 -39.6919 -4189.88 53.3305 -24.9019 53.0946 -3623.92 ENERGY: 2502 3131.3215 4020.4406 5605.4857 11.7306 -108935.2176 4684.4388 0.0000 0.0000 0.0000 -91481.8003 0.0000 -91481.8003 -91481.8003 0.0000 -3998.3161 -4002.0288 373612.4489 -3998.3161 -4002.0288 LINE MINIMIZER BRACKET: DX 0.000537135 5.96816e-05 DU -0.833218 0.0137153 DUDX -3175.31 -88.0637 255.399 PRESSURE: 2503 -4188.55 -49.3012 -28.7462 -49.3012 -4189.07 50.5409 -28.7462 50.5409 -3617.52 GPRESSURE: 2503 -4192.3 -44.1752 -25.0842 -39.69 -4189.9 53.3545 -24.8886 53.1044 -3623.87 ENERGY: 2503 3131.3527 4020.4585 5605.4862 11.7295 -108935.2697 4684.4454 0.0000 0.0000 0.0000 -91481.7973 0.0000 -91481.7973 -91481.7973 0.0000 -3998.3802 -4002.0227 373612.4489 -3998.3802 -4002.0227 LINE MINIMIZER BRACKET: DX 0.000537135 8.26714e-06 DU -0.833218 0.00299314 DUDX -3175.31 -88.0637 -40.491 PRESSURE: 2504 -4188.47 -49.2942 -28.7427 -49.2942 -4188.97 50.5366 -28.7427 50.5366 -3617.52 GPRESSURE: 2504 -4192.29 -44.171 -25.0975 -39.6919 -4189.88 53.3305 -24.9019 53.0946 -3623.92 ENERGY: 2504 3131.3215 4020.4406 5605.4857 11.7306 -108935.2176 4684.4388 0.0000 0.0000 0.0000 -91481.8003 0.0000 -91481.8003 -91481.8003 0.0000 -3998.3161 -4002.0288 373612.4489 -3998.3161 -4002.0288 LINE MINIMIZER REDUCING GRADIENT FROM 7608.3 TO 7.6083 PRESSURE: 2505 -4192.19 -47.3881 -28.6137 -47.3881 -4194.75 48.5672 -28.6137 48.5672 -3623.09 GPRESSURE: 2505 -4192.36 -44.461 -25.234 -39.8715 -4193.79 52.1783 -25.3205 50.7408 -3625.02 ENERGY: 2505 3131.1602 4019.0946 5605.4423 11.7141 -108936.9324 4684.5470 0.0000 0.0000 0.0000 -91484.9742 0.0000 -91484.9742 -91484.9742 0.0000 -4003.3432 -4003.7238 373612.4489 -4003.3432 -4003.7238 PRESSURE: 2506 -4197.74 -45.491 -28.4427 -45.491 -4202.19 46.6367 -28.4427 46.6367 -3630.31 GPRESSURE: 2506 -4192.46 -44.7048 -25.3135 -40.0098 -4197.73 51.0796 -25.6961 48.4442 -3626.23 ENERGY: 2506 3132.3385 4018.1667 5605.4345 11.7312 -108938.7227 4684.8592 0.0000 0.0000 0.0000 -91486.1925 0.0000 -91486.1925 -91486.1925 0.0000 -4010.0793 -4005.4728 373612.4489 -4010.0793 -4005.4728 PRESSURE: 2507 -4214.26 -42.0317 -27.968 -42.0317 -4222.03 42.5292 -27.968 42.5292 -3649.4 GPRESSURE: 2507 -4192.76 -45.3439 -25.3381 -40.464 -4205.71 48.7105 -26.2887 43.6483 -3628.54 ENERGY: 2507 3138.7318 4017.5675 5605.5254 11.8660 -108942.4374 4686.1195 0.0000 0.0000 0.0000 -91482.6272 0.0000 -91482.6272 -91482.6272 0.0000 -4028.5639 -4009.0075 373612.4489 -4028.5639 -4009.0075 LINE MINIMIZER BRACKET: DX 0.000546899 0.0010938 DU -1.21828 3.56533 DUDX -3998.58 -373.21 6948.76 PRESSURE: 2508 -4199.08 -45.1454 -28.4145 -45.1454 -4203.91 46.18 -28.4145 46.18 -3631.99 GPRESSURE: 2508 -4192.51 -44.7798 -25.3384 -40.0662 -4198.56 50.7929 -25.7766 47.9189 -3626.51 ENERGY: 2508 3132.7352 4018.0314 5605.4372 11.7387 -108939.1209 4684.9466 0.0000 0.0000 0.0000 -91486.2317 0.0000 -91486.2317 -91486.2317 0.0000 -4011.6632 -4005.8603 373612.4489 -4011.6632 -4005.8603 LINE MINIMIZER BRACKET: DX 0.00010938 0.000984419 DU -0.0392024 3.60454 DUDX -373.21 354.128 6948.76 PRESSURE: 2509 -4198.75 -45.2388 -28.4253 -45.2388 -4203.49 46.2905 -28.4253 46.2905 -3631.57 GPRESSURE: 2509 -4192.51 -44.7693 -25.3367 -40.0597 -4198.37 50.8605 -25.7591 48.0465 -3626.44 ENERGY: 2509 3132.6316 4018.0634 5605.4364 11.7367 -108939.0288 4684.9241 0.0000 0.0000 0.0000 -91486.2365 0.0000 -91486.2365 -91486.2365 0.0000 -4011.2707 -4005.7710 373612.4489 -4011.2707 -4005.7710 LINE MINIMIZER BRACKET: DX 8.21991e-05 2.71808e-05 DU -0.0439435 0.0047411 DUDX -373.21 173.166 354.128 PRESSURE: 2510 -4198.64 -45.2776 -28.4287 -45.2776 -4203.34 46.3368 -28.4287 46.3368 -3631.4 GPRESSURE: 2510 -4192.51 -44.7701 -25.3352 -40.0612 -4198.3 50.8916 -25.7531 48.0983 -3626.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510 3132.5942 4018.0755 5605.4361 11.7360 -108938.9959 4684.9159 0.0000 0.0000 0.0000 -91486.2382 0.0000 -91486.2382 -91486.2382 0.0000 -4011.1276 -4005.7393 373612.4489 -4011.1276 -4005.7393 LINE MINIMIZER BRACKET: DX 7.21434e-05 1.00557e-05 DU -0.0456343 0.00169077 DUDX -373.21 106.315 173.166 PRESSURE: 2511 -4198.55 -45.3022 -28.428 -45.3022 -4203.23 46.3689 -28.428 46.3689 -3631.29 GPRESSURE: 2511 -4192.51 -44.7673 -25.331 -40.0596 -4198.25 50.9127 -25.7452 48.1347 -3626.38 ENERGY: 2511 3132.5675 4018.0843 5605.4360 11.7355 -108938.9705 4684.9101 0.0000 0.0000 0.0000 -91486.2371 0.0000 -91486.2371 -91486.2371 0.0000 -4011.0235 -4005.7146 373612.4489 -4011.0235 -4005.7146 LINE MINIMIZER BRACKET: DX 7.21434e-06 1.00557e-05 DU -0.00108568 0.00169077 DUDX 58.3238 106.315 173.166 PRESSURE: 2512 -4198.64 -45.2776 -28.4287 -45.2776 -4203.34 46.3368 -28.4287 46.3368 -3631.4 GPRESSURE: 2512 -4192.51 -44.7701 -25.3352 -40.0612 -4198.3 50.8916 -25.7531 48.0983 -3626.4 ENERGY: 2512 3132.5942 4018.0755 5605.4361 11.7360 -108938.9959 4684.9159 0.0000 0.0000 0.0000 -91486.2382 0.0000 -91486.2382 -91486.2382 0.0000 -4011.1276 -4005.7393 373612.4489 -4011.1276 -4005.7393 LINE MINIMIZER REDUCING GRADIENT FROM 7766.13 TO 7.76613 PRESSURE: 2513 -4200.31 -44.2522 -28.2636 -44.2522 -4203.48 44.6989 -28.2636 44.6989 -3625.9 GPRESSURE: 2513 -4193.52 -45.3935 -25.901 -40.8477 -4198.64 49.5044 -26.8335 45.4919 -3621.36 ENERGY: 2513 3132.5320 4015.0084 5605.2769 11.8032 -108938.8100 4684.9308 0.0000 0.0000 0.0000 -91489.2587 0.0000 -91489.2587 -91489.2587 0.0000 -4009.8962 -4004.5050 373612.4489 -4009.8962 -4004.5050 PRESSURE: 2514 -4203.84 -43.3614 -28.0897 -43.3614 -4205.34 42.9404 -28.0897 42.9404 -3621.95 GPRESSURE: 2514 -4194.49 -46.1018 -26.4328 -41.7281 -4199.03 48.0415 -27.8746 42.8031 -3616.23 ENERGY: 2514 3134.0623 4012.3495 5605.1493 11.9180 -108938.6281 4685.1657 0.0000 0.0000 0.0000 -91489.9833 0.0000 -91489.9833 -91489.9833 0.0000 -4010.3769 -4003.2487 373612.4489 -4010.3769 -4003.2487 PRESSURE: 2515 -4216.7 -41.6015 -27.5833 -41.6015 -4214.32 39.2827 -27.5833 39.2827 -3619.18 GPRESSURE: 2515 -4196.59 -47.3671 -27.2595 -43.3803 -4200.07 45.0895 -29.7036 37.4078 -3606.07 ENERGY: 2515 3141.9401 4008.2563 5604.9897 12.2888 -108938.5455 4686.3229 0.0000 0.0000 0.0000 -91484.7477 0.0000 -91484.7477 -91484.7477 0.0000 -4016.7345 -4000.9105 373612.4489 -4016.7345 -4000.9105 LINE MINIMIZER BRACKET: DX 0.000531054 0.00106211 DU -0.724594 5.23555 DUDX -3559.5 673.79 9248.94 PRESSURE: 2516 -4203.13 -43.5254 -28.1055 -43.5254 -4204.87 43.2186 -28.1055 43.2186 -3622.53 GPRESSURE: 2516 -4194.33 -46.0049 -26.3334 -41.6019 -4198.92 48.2688 -27.6888 43.2338 -3617.13 ENERGY: 2516 3133.6992 4012.7608 5605.1682 11.8957 -108938.6586 4685.1114 0.0000 0.0000 0.0000 -91490.0233 0.0000 -91490.0233 -91490.0233 0.0000 -4010.1803 -4003.4590 373612.4489 -4010.1803 -4003.4590 LINE MINIMIZER BRACKET: DX 0.000443278 8.77767e-05 DU -0.764559 0.0399641 DUDX -3559.5 -27.9292 673.79 PRESSURE: 2517 -4203.2 -43.5195 -28.1031 -43.5195 -4204.92 43.1913 -28.1031 43.1913 -3622.46 GPRESSURE: 2517 -4194.34 -46.0251 -26.3434 -41.6251 -4198.93 48.2467 -27.7062 43.1911 -3617.02 ENERGY: 2517 3133.7335 4012.7192 5605.1663 11.8979 -108938.6499 4685.1165 0.0000 0.0000 0.0000 -91490.0165 0.0000 -91490.0165 -91490.0165 0.0000 -4010.1921 -4003.4321 373612.4489 -4010.1921 -4003.4321 LINE MINIMIZER BRACKET: DX 0.000443278 8.77767e-06 DU -0.764559 0.00677015 DUDX -3559.5 -27.9292 42.3074 PRESSURE: 2518 -4203.14 -43.5219 -28.1058 -43.5219 -4204.88 43.2147 -28.1058 43.2147 -3622.53 GPRESSURE: 2518 -4194.33 -46.0039 -26.3349 -41.6013 -4198.92 48.2653 -27.6911 43.2282 -3617.11 ENERGY: 2518 3133.7026 4012.7566 5605.1680 11.8959 -108938.6564 4685.1119 0.0000 0.0000 0.0000 -91490.0212 0.0000 -91490.0212 -91490.0212 0.0000 -4010.1800 -4003.4550 373612.4489 -4010.1800 -4003.4550 LINE MINIMIZER BRACKET: DX 0.000443278 8.77767e-07 DU -0.764559 0.00200838 DUDX -3559.5 -27.9292 -20.9054 PRESSURE: 2519 -4203.13 -43.5255 -28.1055 -43.5255 -4204.87 43.2186 -28.1055 43.2186 -3622.53 GPRESSURE: 2519 -4194.33 -46.0049 -26.3334 -41.6019 -4198.92 48.2688 -27.6888 43.2338 -3617.13 ENERGY: 2519 3133.6992 4012.7608 5605.1682 11.8957 -108938.6586 4685.1114 0.0000 0.0000 0.0000 -91490.0233 0.0000 -91490.0233 -91490.0233 0.0000 -4010.1803 -4003.4590 373612.4489 -4010.1803 -4003.4590 LINE MINIMIZER REDUCING GRADIENT FROM 6904.02 TO 6.90402 PRESSURE: 2520 -4203.49 -40.3293 -29.1258 -40.3293 -4208.66 45.1158 -29.1258 45.1158 -3621.01 GPRESSURE: 2520 -4195.58 -42.8099 -27.2211 -38.8655 -4202.52 50.1524 -28.6371 44.2773 -3615.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2520 3133.7253 4009.8054 5605.0137 12.0162 -108938.3405 4684.9338 0.0000 0.0000 0.0000 -91492.8462 0.0000 -91492.8462 -91492.8462 0.0000 -4011.0526 -4004.5272 373612.4489 -4011.0526 -4004.5272 PRESSURE: 2521 -4205.51 -37.2465 -30.1015 -37.2465 -4213.85 47.041 -30.1015 47.041 -3620.95 GPRESSURE: 2521 -4196.87 -39.7017 -28.0432 -36.2147 -4206.07 52.102 -29.5176 45.3813 -3613.87 ENERGY: 2521 3135.3206 4007.3211 5604.8870 12.1705 -108938.0350 4684.9433 0.0000 0.0000 0.0000 -91493.3925 0.0000 -91493.3925 -91493.3925 0.0000 -4013.4375 -4005.6043 373612.4489 -4013.4375 -4005.6043 PRESSURE: 2522 -4214.34 -31.2034 -31.8771 -31.2034 -4228.67 50.6656 -31.8771 50.6656 -3625.14 GPRESSURE: 2522 -4199.41 -33.5168 -29.4228 -30.9647 -4213.26 55.8939 -31.0155 47.474 -3610.59 ENERGY: 2522 3143.2346 4003.7676 5604.7169 12.5806 -108937.4509 4685.5467 0.0000 0.0000 0.0000 -91487.6044 0.0000 -91487.6044 -91487.6044 0.0000 -4022.7177 -4007.7541 373612.4489 -4022.7177 -4007.7541 LINE MINIMIZER BRACKET: DX 0.000563303 0.00112661 DU -0.546369 5.78811 DUDX -2947.9 1022.81 9028.71 PRESSURE: 2523 -4204.92 -38.0359 -29.8775 -38.0359 -4212.38 46.5268 -29.8775 46.5268 -3620.84 GPRESSURE: 2523 -4196.62 -40.5021 -27.8588 -36.8973 -4205.16 51.5773 -29.3208 45.0711 -3614.3 ENERGY: 2523 3134.7614 4007.9136 5604.9169 12.1277 -108938.1449 4684.9227 0.0000 0.0000 0.0000 -91493.5026 0.0000 -91493.5026 -91493.5026 0.0000 -4012.7153 -4005.3608 373612.4489 -4012.7153 -4005.3608 LINE MINIMIZER BRACKET: DX 0.000418741 0.000144562 DU -0.656406 0.110037 DUDX -2947.9 2.03402 1022.81 LINE MINIMIZER REDUCING GRADIENT FROM 6327.06 TO 6.32706 PRESSURE: 2524 -4205.14 -37.7095 -30.4422 -37.7095 -4210.22 46.8715 -30.4422 46.8715 -3620.6 GPRESSURE: 2524 -4196.84 -39.8781 -28.5313 -37.6099 -4202.87 52.1448 -30.2866 44.9514 -3611.29 ENERGY: 2524 3135.1950 4006.0147 5604.8396 12.1577 -108938.8321 4684.5021 0.0000 0.0000 0.0000 -91496.1231 0.0000 -91496.1231 -91496.1231 0.0000 -4011.9832 -4003.6655 373612.4489 -4011.9832 -4003.6655 PRESSURE: 2525 -4207.05 -37.3842 -31.0066 -37.3842 -4209.39 47.1993 -31.0066 47.1993 -3621.83 GPRESSURE: 2525 -4197.28 -39.2361 -29.1849 -38.3237 -4200.61 52.7285 -31.243 44.8427 -3608.46 ENERGY: 2525 3136.8478 4004.5466 5604.7989 12.2170 -108939.6873 4684.2524 0.0000 0.0000 0.0000 -91497.0245 0.0000 -91497.0245 -91497.0245 0.0000 -4012.7552 -4002.1174 373612.4489 -4012.7552 -4002.1174 PRESSURE: 2526 -4215.05 -36.7406 -31.9811 -36.7406 -4212.2 47.7024 -31.9811 47.7024 -3628.07 GPRESSURE: 2526 -4197.94 -37.9342 -30.2991 -39.7233 -4196.63 53.8286 -32.9745 44.5537 -3602.69 ENERGY: 2526 3143.8109 4002.9055 5604.8273 12.4231 -108941.5547 4684.2842 0.0000 0.0000 0.0000 -91493.3036 0.0000 -91493.3036 -91493.3036 0.0000 -4018.4384 -3999.0867 373612.4489 -4018.4384 -3999.0867 LINE MINIMIZER BRACKET: DX 0.000579991 0.00115998 DU -0.901456 3.72095 DUDX -3170.75 -8.72526 6349.98 PRESSURE: 2527 -4207.57 -37.3473 -31.1367 -37.3473 -4209.38 47.2384 -31.1367 47.2384 -3622.25 GPRESSURE: 2527 -4197.33 -39.1353 -29.3327 -38.4928 -4200.16 52.8227 -31.4501 44.7961 -3607.91 ENERGY: 2527 3137.3246 4004.3048 5604.7952 12.2324 -108939.8561 4684.2234 0.0000 0.0000 0.0000 -91496.9757 0.0000 -91496.9757 -91496.9757 0.0000 -4013.0666 -4001.8021 373612.4489 -4013.0666 -4001.8021 LINE MINIMIZER BRACKET: DX 0.000579991 0.000115998 DU -0.901456 0.0488109 DUDX -3170.75 -8.72526 625.101 PRESSURE: 2528 -4207.1 -37.3753 -31.0136 -37.3753 -4209.39 47.1986 -31.0136 47.1986 -3621.88 GPRESSURE: 2528 -4197.29 -39.2207 -29.1937 -38.3353 -4200.58 52.7332 -31.2575 44.8337 -3608.42 ENERGY: 2528 3136.8933 4004.5217 5604.7985 12.2185 -108939.7112 4684.2492 0.0000 0.0000 0.0000 -91497.0300 0.0000 -91497.0300 -91497.0300 0.0000 -4012.7912 -4002.0932 373612.4489 -4012.7912 -4002.0932 LINE MINIMIZER BRACKET: DX 1.15998e-05 0.000104398 DU -0.00547111 0.054282 DUDX -8.72526 54.5762 625.101 PRESSURE: 2529 -4207.1 -37.3737 -31.011 -37.3737 -4209.39 47.1984 -31.011 47.1984 -3621.88 GPRESSURE: 2529 -4197.29 -39.2196 -29.1909 -38.3321 -4200.58 52.7327 -31.2542 44.8343 -3608.42 ENERGY: 2529 3136.8887 4004.5242 5604.7985 12.2184 -108939.7087 4684.2495 0.0000 0.0000 0.0000 -91497.0294 0.0000 -91497.0294 -91497.0294 0.0000 -4012.7874 -4002.0955 373612.4489 -4012.7874 -4002.0955 LINE MINIMIZER BRACKET: DX 1.15998e-06 0.000104398 DU -0.000630933 0.054282 DUDX 48.2473 54.5762 625.101 PRESSURE: 2530 -4207.1 -37.3753 -31.0136 -37.3753 -4209.39 47.1986 -31.0136 47.1986 -3621.88 GPRESSURE: 2530 -4197.29 -39.2207 -29.1937 -38.3353 -4200.58 52.7332 -31.2575 44.8337 -3608.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2530 3136.8933 4004.5217 5604.7985 12.2185 -108939.7112 4684.2492 0.0000 0.0000 0.0000 -91497.0300 0.0000 -91497.0300 -91497.0300 0.0000 -4012.7911 -4002.0932 373612.4489 -4012.7911 -4002.0932 LINE MINIMIZER REDUCING GRADIENT FROM 6298.11 TO 6.29811 PRESSURE: 2531 -4206.22 -39.7721 -29.2909 -39.7721 -4207.15 46.5712 -29.2909 46.5712 -3614.95 GPRESSURE: 2531 -4195.72 -40.6811 -28.3501 -40.9101 -4199.11 53.4288 -30.7326 45.2877 -3602.71 ENERGY: 2531 3137.0480 4004.3321 5604.7024 12.1905 -108941.7472 4683.8186 0.0000 0.0000 0.0000 -91499.6556 0.0000 -91499.6556 -91499.6556 0.0000 -4009.4419 -3999.1771 373612.4489 -4009.4419 -3999.1771 PRESSURE: 2532 -4206.77 -42.0853 -27.564 -42.0853 -4206.29 45.9389 -27.564 45.9389 -3609.24 GPRESSURE: 2532 -4194.13 -42.0482 -27.4856 -43.4016 -4197.72 54.1364 -30.1947 45.7474 -3596.94 ENERGY: 2532 3138.5258 4004.5560 5604.6351 12.2032 -108943.7992 4683.5633 0.0000 0.0000 0.0000 -91500.3158 0.0000 -91500.3158 -91500.3158 0.0000 -4007.4336 -3996.2635 373612.4489 -4007.4336 -3996.2635 PRESSURE: 2533 -4212.37 -46.691 -24.0928 -46.691 -4208.62 44.457 -24.0928 44.457 -3601.84 GPRESSURE: 2533 -4191.14 -44.7676 -25.6999 -48.391 -4195.15 55.4017 -29.0447 46.5104 -3585.54 ENERGY: 2533 3145.4739 4006.2420 5604.5872 12.3498 -108948.1266 4683.5956 0.0000 0.0000 0.0000 -91495.8780 0.0000 -91495.8780 -91495.8780 0.0000 -4007.6107 -3990.6081 373612.4489 -4007.6107 -3990.6081 LINE MINIMIZER BRACKET: DX 0.000572397 0.00114479 DU -0.660116 4.43774 DUDX -2936.68 437.847 7243.74 PRESSURE: 2534 -4206.6 -41.7549 -27.8084 -41.7549 -4206.34 46.0433 -27.8084 46.0433 -3609.94 GPRESSURE: 2534 -4194.34 -41.8484 -27.6105 -43.0464 -4197.92 54.0575 -30.2747 45.7006 -3597.72 ENERGY: 2534 3138.2438 4004.5007 5604.6427 12.1990 -108943.5113 4683.5879 0.0000 0.0000 0.0000 -91500.3373 0.0000 -91500.3373 -91500.3373 0.0000 -4007.6257 -3996.6594 373612.4489 -4007.6257 -3996.6594 LINE MINIMIZER BRACKET: DX 0.000493639 7.87578e-05 DU -0.681619 0.0215025 DUDX -2936.68 -27.3678 437.847 PRESSURE: 2535 -4206.62 -41.7921 -27.7846 -41.7921 -4206.34 46.0273 -27.7846 46.0273 -3609.87 GPRESSURE: 2535 -4194.32 -41.8725 -27.5988 -43.0862 -4197.9 54.0604 -30.2669 45.7 -3597.64 ENERGY: 2535 3138.2709 4004.5059 5604.6419 12.1994 -108943.5420 4683.5853 0.0000 0.0000 0.0000 -91500.3387 0.0000 -91500.3387 -91500.3387 0.0000 -4007.6074 -3996.6217 373612.4489 -4007.6074 -3996.6217 LINE MINIMIZER BRACKET: DX 7.87578e-06 7.0882e-05 DU -0.00147847 0.022981 DUDX -27.3678 19.1333 437.847 PRESSURE: 2536 -4206.61 -41.788 -27.7871 -41.788 -4206.34 46.0284 -27.7871 46.0284 -3609.87 GPRESSURE: 2536 -4194.32 -41.8696 -27.6002 -43.0818 -4197.9 54.0595 -30.2678 45.6995 -3597.65 ENERGY: 2536 3138.2682 4004.5053 5604.6420 12.1994 -108943.5382 4683.5855 0.0000 0.0000 0.0000 -91500.3378 0.0000 -91500.3378 -91500.3378 0.0000 -4007.6085 -3996.6246 373612.4489 -4007.6085 -3996.6246 LINE MINIMIZER BRACKET: DX 7.87578e-07 7.0882e-05 DU -0.000886006 0.022981 DUDX 14.4852 19.1333 437.847 PRESSURE: 2537 -4206.62 -41.7921 -27.7846 -41.7921 -4206.34 46.0273 -27.7846 46.0273 -3609.87 GPRESSURE: 2537 -4194.32 -41.8725 -27.5988 -43.0862 -4197.9 54.0603 -30.2669 45.7 -3597.64 ENERGY: 2537 3138.2709 4004.5059 5604.6419 12.1994 -108943.5420 4683.5853 0.0000 0.0000 0.0000 -91500.3387 0.0000 -91500.3387 -91500.3387 0.0000 -4007.6074 -3996.6217 373612.4489 -4007.6074 -3996.6217 LINE MINIMIZER REDUCING GRADIENT FROM 7317.46 TO 7.31746 PRESSURE: 2538 -4203.12 -41.1589 -28.3957 -41.1589 -4208.39 47.3019 -28.3957 47.3019 -3608.13 GPRESSURE: 2538 -4193.37 -41.6674 -28.1854 -43.246 -4202.73 55.5892 -30.9511 47.7075 -3599.46 ENERGY: 2538 3136.7569 4005.6167 5604.5890 12.1892 -108945.5106 4683.1410 0.0000 0.0000 0.0000 -91503.2178 0.0000 -91503.2178 -91503.2178 0.0000 -4006.5470 -3998.5165 373612.4489 -4006.5470 -3998.5165 PRESSURE: 2539 -4201.1 -40.5011 -28.9422 -40.5011 -4211.81 48.5575 -28.9422 48.5575 -3607.9 GPRESSURE: 2539 -4192.21 -41.4245 -28.6773 -43.3741 -4207.43 57.1315 -31.5538 49.7228 -3601.32 ENERGY: 2539 3136.6657 4007.1426 5604.5608 12.2100 -108947.4265 4682.8988 0.0000 0.0000 0.0000 -91503.9486 0.0000 -91503.9486 -91503.9486 0.0000 -4006.9381 -4000.3188 373612.4489 -4006.9381 -4000.3188 PRESSURE: 2540 -4202.26 -39.2644 -30.0284 -39.2644 -4223.52 51.0838 -30.0284 51.0838 -3611.85 GPRESSURE: 2540 -4190.12 -40.9873 -29.567 -43.7116 -4217.23 60.3293 -32.6821 53.8485 -3605.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540 3140.7759 4011.4408 5604.5773 12.3451 -108951.5643 4683.0415 0.0000 0.0000 0.0000 -91499.3837 0.0000 -91499.3837 -91499.3837 0.0000 -4012.5421 -4004.1268 373612.4489 -4012.5421 -4004.1268 LINE MINIMIZER BRACKET: DX 0.000528159 0.00105632 DU -0.730788 4.56488 DUDX -3474.73 386.526 8186.58 PRESSURE: 2541 -4201.22 -40.5737 -28.8895 -40.5737 -4211.37 48.4184 -28.8895 48.4184 -3607.85 GPRESSURE: 2541 -4192.31 -41.4536 -28.633 -43.3611 -4206.92 56.9605 -31.4957 49.4996 -3601.1 ENERGY: 2541 3136.6063 4006.9558 5604.5627 12.2063 -108947.2050 4682.9153 0.0000 0.0000 0.0000 -91503.9587 0.0000 -91503.9587 -91503.9587 0.0000 -4006.8095 -4000.1109 373612.4489 -4006.8095 -4000.1109 LINE MINIMIZER BRACKET: DX 0.000470496 5.76629e-05 DU -0.740856 0.0100686 DUDX -3474.73 -35.9045 386.526 PRESSURE: 2542 -4201.19 -40.5734 -28.8958 -40.5734 -4211.42 48.4307 -28.8958 48.4307 -3607.86 GPRESSURE: 2542 -4192.29 -41.4576 -28.6389 -43.3692 -4206.97 56.9753 -31.5027 49.5203 -3601.13 ENERGY: 2542 3136.6115 4006.9742 5604.5624 12.2066 -108947.2267 4682.9135 0.0000 0.0000 0.0000 -91503.9583 0.0000 -91503.9583 -91503.9583 0.0000 -4006.8211 -4000.1309 373612.4489 -4006.8211 -4000.1309 LINE MINIMIZER BRACKET: DX 0.000470496 5.76629e-06 DU -0.740856 0.000361435 DUDX -3474.73 -35.9045 6.32627 LINE MINIMIZER REDUCING GRADIENT FROM 6816.6 TO 6.8166 PRESSURE: 2543 -4196.19 -40.6997 -30.4243 -40.6997 -4207.49 48.2638 -30.4243 48.2638 -3601.38 GPRESSURE: 2543 -4191.67 -41.7519 -28.5766 -43.9648 -4206.29 55.6882 -32.2031 49.0303 -3599.52 ENERGY: 2543 3134.4008 4008.8482 5604.5599 12.1062 -108948.8232 4682.1315 0.0000 0.0000 0.0000 -91506.7766 0.0000 -91506.7766 -91506.7766 0.0000 -4001.6864 -3999.1622 373612.4489 -4001.6864 -3999.1622 PRESSURE: 2544 -4192.86 -40.8977 -32.0259 -40.8977 -4205.1 48.176 -32.0259 48.176 -3596.34 GPRESSURE: 2544 -4191.18 -42.116 -28.5627 -44.6394 -4205.73 54.4917 -32.9529 48.6257 -3597.98 ENERGY: 2544 3133.2989 4011.0440 5604.5822 12.0270 -108950.5957 4681.5443 0.0000 0.0000 0.0000 -91508.0991 0.0000 -91508.0991 -91508.0991 0.0000 -3998.1002 -3998.2938 373612.4489 -3998.1002 -3998.2938 PRESSURE: 2545 -4190.34 -41.1485 -35.0457 -41.1485 -4204.58 47.8837 -35.0457 47.8837 -3590.06 GPRESSURE: 2545 -4189.62 -42.7083 -28.2559 -45.8677 -4204.56 52.0271 -34.2127 47.738 -3594.65 ENERGY: 2545 3134.4251 4016.4016 5604.7010 11.9331 -108954.1193 4680.9739 0.0000 0.0000 0.0000 -91505.6846 0.0000 -91505.6846 -91505.6846 0.0000 -3994.9912 -3996.2770 373612.4489 -3994.9912 -3996.2770 LINE MINIMIZER BRACKET: DX 0.00054436 0.00108872 DU -1.32249 2.41454 DUDX -3851.89 -880.094 5106.13 PRESSURE: 2546 -4192.1 -40.9417 -32.4767 -40.9417 -4204.65 48.1509 -32.4767 48.1509 -3595.14 GPRESSURE: 2546 -4190.94 -42.2064 -28.5493 -44.8201 -4205.54 54.1544 -33.1605 48.5117 -3597.52 ENERGY: 2546 3133.1882 4011.7266 5604.5930 12.0084 -108951.0669 4681.4137 0.0000 0.0000 0.0000 -91508.1370 0.0000 -91508.1370 -91508.1370 0.0000 -3997.2968 -3997.9996 373612.4489 -3997.2968 -3997.9996 LINE MINIMIZER BRACKET: DX 0.000154651 0.000934069 DU -0.0378348 2.45237 DUDX -880.094 -33.9575 5106.13 PRESSURE: 2547 -4191.71 -40.9699 -32.7654 -40.9699 -4204.47 48.1273 -32.7654 48.1273 -3594.42 GPRESSURE: 2547 -4190.8 -42.2634 -28.553 -44.9316 -4205.46 53.9443 -33.3002 48.4356 -3597.21 ENERGY: 2547 3133.1646 4012.1514 5604.6006 11.9981 -108951.3554 4681.3427 0.0000 0.0000 0.0000 -91508.0981 0.0000 -91508.0981 -91508.0981 0.0000 -3996.8687 -3997.8221 373612.4489 -3996.8687 -3997.8221 LINE MINIMIZER BRACKET: DX 0.000154651 9.34069e-05 DU -0.0378348 0.0388624 DUDX -880.094 -33.9575 477.843 PRESSURE: 2548 -4192.07 -40.9353 -32.5019 -40.9353 -4204.63 48.146 -32.5019 48.146 -3595.08 GPRESSURE: 2548 -4190.93 -42.2022 -28.5461 -44.8218 -4205.53 54.1314 -33.1715 48.5014 -3597.51 ENERGY: 2548 3133.1843 4011.7686 5604.5938 12.0074 -108951.1019 4681.4063 0.0000 0.0000 0.0000 -91508.1415 0.0000 -91508.1415 -91508.1415 0.0000 -3997.2585 -3997.9877 373612.4489 -3997.2585 -3997.9877 LINE MINIMIZER BRACKET: DX 9.34069e-06 8.40662e-05 DU -0.00452245 0.0433848 DUDX -33.9575 17.1848 477.843 PRESSURE: 2549 -4192.07 -40.9367 -32.5011 -40.9367 -4204.63 48.1415 -32.5011 48.1415 -3595.08 GPRESSURE: 2549 -4190.93 -42.2032 -28.5483 -44.8226 -4205.53 54.1286 -33.1724 48.4974 -3597.51 ENERGY: 2549 3133.1847 4011.7644 5604.5937 12.0075 -108951.0965 4681.4071 0.0000 0.0000 0.0000 -91508.1391 0.0000 -91508.1391 -91508.1391 0.0000 -3997.2603 -3997.9870 373612.4489 -3997.2603 -3997.9870 LINE MINIMIZER BRACKET: DX 9.34069e-07 8.40662e-05 DU -0.00237478 0.0433848 DUDX 12.0463 17.1848 477.843 PRESSURE: 2550 -4192.07 -40.9353 -32.5019 -40.9353 -4204.63 48.146 -32.5019 48.146 -3595.08 GPRESSURE: 2550 -4190.93 -42.2022 -28.5461 -44.8218 -4205.53 54.1314 -33.1715 48.5014 -3597.51 TIMING: 2550 CPU: 416.124, 0.16149/step Wall: 416.124, 0.16149/step, 0.0650448 hours remaining, 2588.367188 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 3133.1843 4011.7686 5604.5938 12.0074 -108951.1019 4681.4063 0.0000 0.0000 0.0000 -91508.1415 0.0000 -91508.1415 -91508.1415 0.0000 -3997.2585 -3997.9877 373612.4489 -3997.2585 -3997.9877 LINE MINIMIZER REDUCING GRADIENT FROM 7320.49 TO 7.32049 PRESSURE: 2551 -4191.37 -40.4887 -32.1678 -40.4887 -4206.63 46.5924 -32.1678 46.5924 -3590.37 GPRESSURE: 2551 -4191.71 -40.3934 -28.2098 -43.6398 -4208.63 52.5596 -33.691 47.8253 -3594.22 ENERGY: 2551 3132.1467 4013.7499 5604.5685 11.9289 -108954.0786 4680.8525 0.0000 0.0000 0.0000 -91510.8322 0.0000 -91510.8322 -91510.8322 0.0000 -3996.1227 -3998.1859 373612.4489 -3996.1227 -3998.1859 PRESSURE: 2552 -4192.31 -40.0679 -31.8203 -40.0679 -4210.31 45.0158 -31.8203 45.0158 -3587.34 GPRESSURE: 2552 -4192.48 -38.595 -27.8306 -42.4865 -4211.86 50.9777 -34.1845 47.1373 -3591.21 ENERGY: 2552 3132.5066 4016.1545 5604.5787 11.8959 -108957.2176 4680.5033 0.0000 0.0000 0.0000 -91511.5785 0.0000 -91511.5785 -91511.5785 0.0000 -3996.6514 -3998.5156 373612.4489 -3996.6514 -3998.5156 PRESSURE: 2553 -4199.3 -39.325 -31.1072 -39.325 -4222.17 41.832 -31.1072 41.832 -3585.64 GPRESSURE: 2553 -4194.2 -35.1149 -27.0099 -40.3036 -4218.26 47.8277 -35.1195 45.7802 -3585.26 ENERGY: 2553 3137.4236 4022.2345 5604.7055 11.9676 -108963.6782 4680.4431 0.0000 0.0000 0.0000 -91506.9040 0.0000 -91506.9040 -91506.9040 0.0000 -4002.3699 -3999.2392 373612.4489 -4002.3699 -3999.2392 LINE MINIMIZER BRACKET: DX 0.000519986 0.00103997 DU -0.746312 4.67449 DUDX -3389.03 551.175 8487.8 PRESSURE: 2554 -4192.05 -40.0982 -31.8658 -40.0982 -4209.68 45.2416 -31.8658 45.2416 -3587.63 GPRESSURE: 2554 -4192.34 -38.8172 -27.8818 -42.6181 -4211.4 51.204 -34.1122 47.2383 -3591.58 ENERGY: 2554 3132.3732 4015.7956 5604.5752 11.8978 -108956.7493 4680.5393 0.0000 0.0000 0.0000 -91511.5682 0.0000 -91511.5682 -91511.5682 0.0000 -3996.4548 -3998.4388 373612.4489 -3996.4548 -3998.4388 LINE MINIMIZER BRACKET: DX 7.21402e-05 0.00103997 DU -0.0102474 4.67449 DUDX 3.71977 551.175 8487.8 PRESSURE: 2555 -4192.31 -40.0679 -31.8203 -40.0679 -4210.31 45.0158 -31.8203 45.0158 -3587.34 GPRESSURE: 2555 -4192.48 -38.595 -27.8306 -42.4865 -4211.86 50.9777 -34.1845 47.1373 -3591.21 ENERGY: 2555 3132.5066 4016.1545 5604.5787 11.8959 -108957.2176 4680.5033 0.0000 0.0000 0.0000 -91511.5785 0.0000 -91511.5785 -91511.5785 0.0000 -3996.6514 -3998.5156 373612.4489 -3996.6514 -3998.5156 LINE MINIMIZER REDUCING GRADIENT FROM 7205.25 TO 7.20525 PRESSURE: 2556 -4194.84 -41.1527 -32.4255 -41.1527 -4211.5 45.5428 -32.4255 45.5428 -3592.62 GPRESSURE: 2556 -4195.09 -38.7606 -29.4993 -43.0466 -4213.99 51.0774 -36.169 47.8387 -3593.85 ENERGY: 2556 3131.7846 4017.1913 5604.5459 11.9750 -108960.3482 4680.7029 0.0000 0.0000 0.0000 -91514.1486 0.0000 -91514.1486 -91514.1486 0.0000 -3999.6552 -4000.9773 373612.4489 -3999.6552 -4000.9773 PRESSURE: 2557 -4198.89 -42.1804 -32.9562 -42.1804 -4214.29 46.1042 -32.9562 46.1042 -3599.33 GPRESSURE: 2557 -4197.48 -38.8518 -31.0819 -43.5387 -4216.1 51.2292 -38.0782 48.5967 -3596.41 ENERGY: 2557 3132.6250 4018.6984 5604.5470 12.1024 -108963.4035 4681.1113 0.0000 0.0000 0.0000 -91514.3195 0.0000 -91514.3195 -91514.3195 0.0000 -4004.1703 -4003.3320 373612.4489 -4004.1703 -4003.3320 PRESSURE: 2558 -4212.23 -44.4277 -33.9646 -44.4277 -4224.95 47.3736 -33.9646 47.3736 -3617.36 GPRESSURE: 2558 -4202.25 -39.2338 -34.1698 -44.7208 -4220.6 51.7321 -41.8685 50.3226 -3601.64 ENERGY: 2558 3139.0080 4023.1244 5604.6533 12.5017 -108969.7384 4682.5823 0.0000 0.0000 0.0000 -91507.8687 0.0000 -91507.8687 -91507.8687 0.0000 -4018.1804 -4008.1644 373612.4489 -4018.1804 -4008.1644 LINE MINIMIZER BRACKET: DX 0.000502112 0.00100422 DU -0.170928 6.45083 DUDX -2716.48 1790.01 10887.2 PRESSURE: 2559 -4196.97 -41.7254 -32.7654 -41.7254 -4212.89 45.8548 -32.7654 45.8548 -3596.31 GPRESSURE: 2559 -4196.47 -38.7912 -30.4509 -43.3059 -4215.18 51.152 -37.3081 48.2598 -3595.32 ENERGY: 2559 3132.0815 4018.0079 5604.5424 12.0430 -108962.1003 4680.9138 0.0000 0.0000 0.0000 -91514.5117 0.0000 -91514.5117 -91514.5117 0.0000 -4002.0599 -4002.3256 373612.4489 -4002.0599 -4002.3256 LINE MINIMIZER BRACKET: DX 0.000291172 0.00021094 DU -0.3631 0.192172 DUDX -2716.48 -106.184 1790.01 PRESSURE: 2560 -4197.16 -41.7592 -32.7733 -41.7592 -4213.04 45.8762 -32.7733 45.8762 -3596.61 GPRESSURE: 2560 -4196.58 -38.7853 -30.5027 -43.3176 -4215.3 51.1557 -37.3741 48.2903 -3595.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560 3132.1234 4018.0732 5604.5426 12.0485 -108962.2424 4680.9319 0.0000 0.0000 0.0000 -91514.5228 0.0000 -91514.5228 -91514.5228 0.0000 -4002.2704 -4002.4387 373612.4489 -4002.2704 -4002.4387 LINE MINIMIZER BRACKET: DX 2.1094e-05 0.000189846 DU -0.0110703 0.203242 DUDX -106.184 83.294 1790.01 PRESSURE: 2561 -4197.14 -41.7577 -32.7663 -41.7577 -4213.03 45.8739 -32.7663 45.8739 -3596.58 GPRESSURE: 2561 -4196.57 -38.7879 -30.4915 -43.3184 -4215.29 51.155 -37.3614 48.2873 -3595.43 ENERGY: 2561 3132.1191 4018.0667 5604.5426 12.0480 -108962.2289 4680.9301 0.0000 0.0000 0.0000 -91514.5226 0.0000 -91514.5226 -91514.5226 0.0000 -4002.2500 -4002.4281 373612.4489 -4002.2500 -4002.4281 LINE MINIMIZER BRACKET: DX 2.1094e-06 0.000189846 DU -0.000187962 0.203242 DUDX 64.3607 83.294 1790.01 PRESSURE: 2562 -4197.16 -41.7592 -32.7733 -41.7592 -4213.04 45.8762 -32.7733 45.8762 -3596.61 GPRESSURE: 2562 -4196.58 -38.7853 -30.5027 -43.3176 -4215.3 51.1557 -37.3741 48.2903 -3595.44 ENERGY: 2562 3132.1234 4018.0732 5604.5426 12.0485 -108962.2424 4680.9319 0.0000 0.0000 0.0000 -91514.5228 0.0000 -91514.5228 -91514.5228 0.0000 -4002.2704 -4002.4387 373612.4489 -4002.2704 -4002.4387 LINE MINIMIZER REDUCING GRADIENT FROM 5759.62 TO 5.75962 PRESSURE: 2563 -4199.1 -41.6839 -32.5032 -41.6839 -4211.7 47.0166 -32.5032 47.0166 -3597.21 GPRESSURE: 2563 -4198.98 -38.3383 -29.4396 -42.7584 -4215.37 51.9052 -36.1972 48.995 -3596.83 ENERGY: 2563 3131.2928 4017.2514 5604.4627 12.1261 -108963.5194 4681.2811 0.0000 0.0000 0.0000 -91517.1054 0.0000 -91517.1054 -91517.1054 0.0000 -4002.6707 -4003.7288 373612.4489 -4002.6707 -4003.7288 PRESSURE: 2564 -4202.28 -41.715 -32.2675 -41.715 -4211.58 48.1566 -32.2675 48.1566 -3598.78 GPRESSURE: 2564 -4201.31 -37.987 -28.3975 -42.2878 -4215.44 52.662 -35.0576 49.7159 -3598.09 ENERGY: 2564 3131.4299 4016.7793 5604.4099 12.2337 -108964.7684 4681.7770 0.0000 0.0000 0.0000 -91518.1387 0.0000 -91518.1387 -91518.1387 0.0000 -4004.2142 -4004.9476 373612.4489 -4004.2142 -4004.9476 PRESSURE: 2565 -4212.4 -41.652 -31.8153 -41.652 -4215.31 50.3291 -31.8153 50.3291 -3605.65 GPRESSURE: 2565 -4205.86 -37.1137 -26.3129 -41.202 -4215.88 54.0897 -32.7751 51.0874 -3600.92 ENERGY: 2565 3134.6189 4016.8840 5604.3859 12.5391 -108967.5667 4683.2255 0.0000 0.0000 0.0000 -91515.9134 0.0000 -91515.9134 -91515.9134 0.0000 -4011.1204 -4007.5519 373612.4489 -4011.1204 -4007.5519 LINE MINIMIZER BRACKET: DX 0.000575647 0.00115129 DU -1.03329 2.22524 DUDX -3204.32 -638.446 4538.82 PRESSURE: 2566 -4203.27 -41.7357 -32.2181 -41.7357 -4211.78 48.4125 -32.2181 48.4125 -3599.36 GPRESSURE: 2566 -4201.89 -37.9083 -28.1481 -42.1838 -4215.49 52.8221 -34.7817 49.8704 -3598.41 ENERGY: 2566 3131.6142 4016.7163 5604.4010 12.2651 -108965.0992 4681.9233 0.0000 0.0000 0.0000 -91518.1794 0.0000 -91518.1794 -91518.1794 0.0000 -4004.8003 -4005.2643 373612.4489 -4004.8003 -4005.2643 LINE MINIMIZER BRACKET: DX 0.000142934 0.00100836 DU -0.0407001 2.26594 DUDX -638.446 0.557324 4538.82 LINE MINIMIZER REDUCING GRADIENT FROM 7018.83 TO 7.01883 PRESSURE: 2567 -4203.9 -39.4907 -32.5153 -39.4907 -4215.03 46.9161 -32.5153 46.9161 -3597.22 GPRESSURE: 2567 -4202.22 -36.4317 -26.5193 -40.6982 -4217.1 52.1706 -33.1191 49.4686 -3596.1 ENERGY: 2567 3131.7017 4015.0324 5604.3890 12.2408 -108966.4757 4682.3640 0.0000 0.0000 0.0000 -91520.7477 0.0000 -91520.7477 -91520.7477 0.0000 -4005.3830 -4005.1411 373612.4489 -4005.3830 -4005.1411 PRESSURE: 2568 -4206.36 -37.1956 -32.814 -37.1956 -4219.93 45.3672 -32.814 45.3672 -3596.66 GPRESSURE: 2568 -4202.86 -34.8847 -24.8726 -39.1387 -4218.91 51.4796 -31.4529 49.0411 -3594.01 ENERGY: 2568 3133.2072 4013.7501 5604.4156 12.2562 -108968.0904 4682.9733 0.0000 0.0000 0.0000 -91521.4879 0.0000 -91521.4879 -91521.4879 0.0000 -4007.6492 -4005.2592 373612.4489 -4007.6492 -4005.2592 PRESSURE: 2569 -4215.77 -32.8465 -33.4457 -32.8465 -4234.18 42.2313 -33.4457 42.2313 -3599.7 GPRESSURE: 2569 -4204.11 -31.9785 -21.5696 -36.2215 -4222.62 50.0762 -28.1283 48.1969 -3589.88 ENERGY: 2569 3140.4953 4012.3900 5604.5825 12.4062 -108971.3852 4684.7203 0.0000 0.0000 0.0000 -91516.7909 0.0000 -91516.7909 -91516.7909 0.0000 -4016.5504 -4005.5372 373612.4489 -4016.5504 -4005.5372 LINE MINIMIZER BRACKET: DX 0.000517497 0.00103499 DU -0.740154 4.69693 DUDX -3138.7 759.689 8638.57 PRESSURE: 2570 -4205.79 -37.582 -32.7403 -37.582 -4218.93 45.6388 -32.7403 45.6388 -3596.64 GPRESSURE: 2570 -4202.71 -35.1429 -25.1375 -39.4 -4218.56 51.6013 -31.721 49.1166 -3594.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2570 3132.8442 4013.9438 5604.4083 12.2507 -108967.7797 4682.8553 0.0000 0.0000 0.0000 -91521.4774 0.0000 -91521.4774 -91521.4774 0.0000 -4007.1216 -4005.2075 373612.4489 -4007.1216 -4005.2075 LINE MINIMIZER BRACKET: DX 8.97593e-05 0.00103499 DU -0.0104309 4.69693 DUDX 81.6686 759.689 8638.57 PRESSURE: 2571 -4206.36 -37.1956 -32.814 -37.1956 -4219.93 45.3672 -32.814 45.3672 -3596.66 GPRESSURE: 2571 -4202.86 -34.8847 -24.8726 -39.1387 -4218.91 51.4796 -31.4529 49.0411 -3594.01 ENERGY: 2571 3133.2072 4013.7501 5604.4156 12.2562 -108968.0904 4682.9733 0.0000 0.0000 0.0000 -91521.4879 0.0000 -91521.4879 -91521.4879 0.0000 -4007.6492 -4005.2592 373612.4489 -4007.6492 -4005.2592 LINE MINIMIZER REDUCING GRADIENT FROM 7388.35 TO 7.38835 PRESSURE: 2572 -4204.37 -37.4257 -34.5073 -37.4257 -4218.55 44.9237 -34.5073 44.9237 -3601.78 GPRESSURE: 2572 -4199.83 -36.0567 -26.1944 -40.1643 -4215.25 49.7734 -32.5303 48.3163 -3594.54 ENERGY: 2572 3133.8005 4011.5746 5604.4539 12.1668 -108969.9296 4683.8305 0.0000 0.0000 0.0000 -91524.1033 0.0000 -91524.1033 -91524.1033 0.0000 -4008.2354 -4003.2050 373612.4489 -4008.2354 -4003.2050 PRESSURE: 2573 -4204 -37.5863 -36.2267 -37.5863 -4218.88 44.2659 -36.2267 44.2659 -3608.42 GPRESSURE: 2573 -4196.66 -37.1346 -27.536 -41.1072 -4211.55 47.8734 -33.6434 47.4114 -3594.97 ENERGY: 2573 3135.8307 4009.7884 5604.5270 12.1178 -108971.7181 4684.8904 0.0000 0.0000 0.0000 -91524.5638 0.0000 -91524.5638 -91524.5638 0.0000 -4010.4311 -4001.0615 373612.4489 -4010.4311 -4001.0615 PRESSURE: 2574 -4208.48 -38.2453 -39.7478 -38.2453 -4224.72 43.1732 -39.7478 43.1732 -3626.59 GPRESSURE: 2574 -4190.26 -39.588 -30.2847 -43.2749 -4204.21 44.3431 -35.9692 45.9056 -3595.88 ENERGY: 2574 3144.2259 4007.3882 5604.7758 12.1395 -108975.4275 4687.6500 0.0000 0.0000 0.0000 -91519.2481 0.0000 -91519.2481 -91519.2481 0.0000 -4019.9306 -3996.7805 373612.4489 -4019.9306 -3996.7805 LINE MINIMIZER BRACKET: DX 0.000475505 0.00095101 DU -0.460419 5.31566 DUDX -3101.41 1212.75 9953.22 PRESSURE: 2575 -4203.99 -37.5308 -35.7317 -37.5308 -4218.57 44.4662 -35.7317 44.4662 -3606.43 GPRESSURE: 2575 -4197.6 -36.8256 -27.1482 -40.8346 -4212.53 48.4155 -33.3172 47.6792 -3594.88 ENERGY: 2575 3135.1218 4010.2459 5604.5032 12.1274 -108971.2287 4684.5749 0.0000 0.0000 0.0000 -91524.6554 0.0000 -91524.6554 -91524.6554 0.0000 -4009.6621 -4001.6696 373612.4489 -4009.6621 -4001.6696 LINE MINIMIZER BRACKET: DX 0.000343304 0.000132201 DU -0.552092 0.091673 DUDX -3101.41 10.2304 1212.75 PRESSURE: 2576 -4204.03 -37.5304 -35.6181 -37.5304 -4218.55 44.5069 -35.6181 44.5069 -3605.91 GPRESSURE: 2576 -4197.86 -36.7599 -27.0604 -40.7787 -4212.82 48.5458 -33.2479 47.7368 -3594.83 ENERGY: 2576 3134.9559 4010.3696 5604.4975 12.1304 -108971.1122 4684.4956 0.0000 0.0000 0.0000 -91524.6632 0.0000 -91524.6632 -91524.6632 0.0000 -4009.4944 -4001.8384 373612.4489 -4009.4944 -4001.8384 LINE MINIMIZER BRACKET: DX 0.000308974 3.43304e-05 DU -0.559821 0.00772929 DUDX -3101.41 -301.612 10.2304 PRESSURE: 2577 -4204.01 -37.5249 -35.6465 -37.5249 -4218.55 44.4972 -35.6465 44.4972 -3606.05 GPRESSURE: 2577 -4197.79 -36.7737 -27.0811 -40.7893 -4212.74 48.5113 -33.2637 47.7223 -3594.83 ENERGY: 2577 3135.0027 4010.3340 5604.4991 12.1295 -108971.1424 4684.5182 0.0000 0.0000 0.0000 -91524.6589 0.0000 -91524.6589 -91524.6589 0.0000 -4009.5383 -4001.7865 373612.4489 -4009.5383 -4001.7865 LINE MINIMIZER BRACKET: DX 0.000308974 9.8285e-06 DU -0.559821 0.00423872 DUDX -3101.41 -301.612 -212.322 PRESSURE: 2578 -4204.03 -37.5304 -35.6181 -37.5304 -4218.55 44.5069 -35.6181 44.5069 -3605.91 GPRESSURE: 2578 -4197.86 -36.7599 -27.0604 -40.7787 -4212.82 48.5458 -33.2479 47.7368 -3594.83 ENERGY: 2578 3134.9559 4010.3696 5604.4975 12.1304 -108971.1122 4684.4956 0.0000 0.0000 0.0000 -91524.6632 0.0000 -91524.6632 -91524.6632 0.0000 -4009.4944 -4001.8384 373612.4489 -4009.4944 -4001.8384 LINE MINIMIZER REDUCING GRADIENT FROM 6697.11 TO 6.69711 PRESSURE: 2579 -4201.26 -37.8688 -35.4982 -37.8688 -4214.19 46.1834 -35.4982 46.1834 -3605.68 GPRESSURE: 2579 -4194.69 -36.1045 -29.0953 -39.911 -4209.89 47.3717 -34.5511 47.4812 -3593.73 ENERGY: 2579 3135.1910 4008.3959 5604.4305 12.0063 -108972.5154 4685.1985 0.0000 0.0000 0.0000 -91527.2933 0.0000 -91527.2933 -91527.2933 0.0000 -4007.0417 -3999.4362 373612.4489 -4007.0417 -3999.4362 PRESSURE: 2580 -4200.04 -38.2677 -35.3647 -38.2677 -4211.34 47.9152 -35.3647 47.9152 -3606.76 GPRESSURE: 2580 -4191.65 -35.4696 -31.0875 -39.0591 -4207.05 46.2485 -35.8264 47.2886 -3592.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2580 3136.6584 4006.7751 5604.3860 11.9159 -108974.0312 4686.0641 0.0000 0.0000 0.0000 -91528.2318 0.0000 -91528.2318 -91528.2318 0.0000 -4006.0453 -3997.1212 373612.4489 -4006.0453 -3997.1212 PRESSURE: 2581 -4201.84 -39.0527 -35.2034 -39.0527 -4209.7 51.4522 -35.2034 51.4522 -3612.94 GPRESSURE: 2581 -4185.58 -34.0869 -35.1202 -37.244 -4201.28 44.0518 -38.4269 46.9691 -3590.63 ENERGY: 2581 3143.2931 4004.5939 5604.3644 11.8367 -108977.1596 4688.3038 0.0000 0.0000 0.0000 -91524.7678 0.0000 -91524.7678 -91524.7678 0.0000 -4008.1595 -3992.4974 373612.4489 -4008.1595 -3992.4974 LINE MINIMIZER BRACKET: DX 0.000534711 0.00106942 DU -0.938498 3.46395 DUDX -3401.36 -96.3407 6565.18 PRESSURE: 2582 -4199.93 -38.3366 -35.3516 -38.3366 -4210.92 48.25 -35.3516 48.25 -3607.14 GPRESSURE: 2582 -4191.01 -35.3292 -31.4974 -38.8729 -4206.47 46.011 -36.0921 47.2393 -3592.45 ENERGY: 2582 3137.0997 4006.4933 5604.3798 11.9019 -108974.3258 4686.2571 0.0000 0.0000 0.0000 -91528.1939 0.0000 -91528.1939 -91528.1939 0.0000 -4005.9975 -3996.6458 373612.4489 -4005.9975 -3996.6458 LINE MINIMIZER BRACKET: DX 0.000534711 0.000106942 DU -0.938498 0.0378309 DUDX -3401.36 -96.3407 566.243 PRESSURE: 2583 -4200.01 -38.2721 -35.3627 -38.2721 -4211.29 47.9498 -35.3627 47.9498 -3606.79 GPRESSURE: 2583 -4191.57 -35.452 -31.1307 -39.0357 -4206.99 46.2218 -35.8546 47.2819 -3592.63 ENERGY: 2583 3136.7033 4006.7442 5604.3853 11.9144 -108974.0553 4686.0844 0.0000 0.0000 0.0000 -91528.2237 0.0000 -91528.2237 -91528.2237 0.0000 -4006.0299 -3997.0624 373612.4489 -4006.0299 -3997.0624 LINE MINIMIZER BRACKET: DX 0.000534711 1.14453e-05 DU -0.938498 0.00802454 DUDX -3401.36 -96.3407 -25.4535 PRESSURE: 2584 -4200.04 -38.2677 -35.3647 -38.2677 -4211.34 47.9152 -35.3647 47.9152 -3606.76 GPRESSURE: 2584 -4191.65 -35.4696 -31.0875 -39.0591 -4207.05 46.2485 -35.8264 47.2886 -3592.66 ENERGY: 2584 3136.6584 4006.7751 5604.3860 11.9159 -108974.0312 4686.0641 0.0000 0.0000 0.0000 -91528.2318 0.0000 -91528.2318 -91528.2318 0.0000 -4006.0453 -3997.1212 373612.4489 -4006.0453 -3997.1212 LINE MINIMIZER REDUCING GRADIENT FROM 7969.41 TO 7.96941 PRESSURE: 2585 -4198.24 -36.7703 -34.6666 -36.7703 -4209.07 47.8888 -34.6666 47.8888 -3597.14 GPRESSURE: 2585 -4190.02 -33.4259 -32.4758 -36.9971 -4206.8 46.42 -36.2887 47.609 -3586.48 ENERGY: 2585 3136.9930 4005.2084 5604.3150 11.8464 -108976.0384 4686.7350 0.0000 0.0000 0.0000 -91530.9405 0.0000 -91530.9405 -91530.9405 0.0000 -4001.4827 -3994.4362 373612.4489 -4001.4827 -3994.4362 PRESSURE: 2586 -4198.11 -35.3043 -34.0795 -35.3043 -4208.46 47.8508 -34.0795 47.8508 -3589.14 GPRESSURE: 2586 -4188.41 -31.3689 -33.9695 -34.9289 -4206.57 46.5801 -36.844 47.9147 -3580.36 ENERGY: 2586 3138.8751 4004.0920 5604.2755 11.8120 -108978.0667 4687.6031 0.0000 0.0000 0.0000 -91531.4090 0.0000 -91531.4090 -91531.4090 0.0000 -3998.5709 -3991.7786 373612.4489 -3998.5709 -3991.7786 PRESSURE: 2587 -4202.78 -32.3401 -32.7575 -32.3401 -4212.46 47.7628 -32.7575 47.7628 -3578.09 GPRESSURE: 2587 -4185.12 -27.103 -36.7594 -30.6444 -4206.42 46.86 -37.7905 48.499 -3568.28 ENERGY: 2587 3147.3048 4003.2087 5604.2912 11.8488 -108982.2766 4689.9590 0.0000 0.0000 0.0000 -91525.6641 0.0000 -91525.6641 -91525.6641 0.0000 -3997.7756 -3986.6058 373612.4489 -3997.7756 -3986.6058 LINE MINIMIZER BRACKET: DX 0.000479743 0.000959485 DU -0.468431 5.74489 DUDX -3355.63 1281.39 10654.7 PRESSURE: 2588 -4197.97 -35.7508 -34.2306 -35.7508 -4208.47 47.8222 -34.2306 47.8222 -3591.28 GPRESSURE: 2588 -4188.86 -31.9889 -33.5306 -35.5496 -4206.65 46.4931 -36.6709 47.7878 -3582.13 ENERGY: 2588 3138.1835 4004.3631 5604.2835 11.8182 -108977.5014 4687.3363 0.0000 0.0000 0.0000 -91531.5168 0.0000 -91531.5168 -91531.5168 0.0000 -3999.2427 -3992.5433 373612.4489 -3999.2427 -3992.5433 LINE MINIMIZER BRACKET: DX 0.000343607 0.000136136 DU -0.576221 0.107789 DUDX -3355.63 -37.2226 1281.39 PRESSURE: 2589 -4197.98 -35.7082 -34.2095 -35.7082 -4208.48 47.8169 -34.2095 47.8169 -3591.07 GPRESSURE: 2589 -4188.81 -31.9286 -33.5684 -35.4899 -4206.66 46.4936 -36.6824 47.7916 -3581.96 ENERGY: 2589 3138.2470 4004.3343 5604.2826 11.8175 -108977.5674 4687.3623 0.0000 0.0000 0.0000 -91531.5236 0.0000 -91531.5236 -91531.5236 0.0000 -3999.1794 -3992.4767 373612.4489 -3999.1794 -3992.4767 LINE MINIMIZER BRACKET: DX 1.36136e-05 0.000122522 DU -0.00688553 0.114675 DUDX -37.2226 94.5008 1281.39 PRESSURE: 2590 -4197.98 -35.7122 -34.209 -35.7122 -4208.48 47.8175 -34.209 47.8175 -3591.1 GPRESSURE: 2590 -4188.81 -31.9346 -33.5619 -35.4956 -4206.66 46.4937 -36.6784 47.7912 -3581.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2590 3138.2406 4004.3372 5604.2827 11.8175 -108977.5614 4687.3597 0.0000 0.0000 0.0000 -91531.5237 0.0000 -91531.5237 -91531.5237 0.0000 -3999.1863 -3992.4841 373612.4489 -3999.1863 -3992.4841 LINE MINIMIZER BRACKET: DX 1.22522e-05 1.36136e-06 DU -0.00694378 5.82463e-05 DUDX -37.2226 81.3374 94.5008 PRESSURE: 2591 -4197.98 -35.7158 -34.2102 -35.7158 -4208.48 47.8161 -34.2102 47.8161 -3591.12 GPRESSURE: 2591 -4188.82 -31.9398 -33.5578 -35.5009 -4206.66 46.4917 -36.6767 47.789 -3581.99 ENERGY: 2591 3138.2349 4004.3398 5604.2828 11.8176 -108977.5561 4687.3573 0.0000 0.0000 0.0000 -91531.5237 0.0000 -91531.5237 -91531.5237 0.0000 -3999.1926 -3992.4907 373612.4489 -3999.1926 -3992.4907 LINE MINIMIZER BRACKET: DX 1.1027e-05 1.22522e-06 DU -0.00696608 2.23027e-05 DUDX -37.2226 69.474 81.3374 PRESSURE: 2592 -4197.99 -35.7216 -34.2148 -35.7216 -4208.48 47.8191 -34.2148 47.8191 -3591.14 GPRESSURE: 2592 -4188.83 -31.9466 -33.5579 -35.508 -4206.66 46.4938 -36.6786 47.7913 -3582.01 ENERGY: 2592 3138.2297 4004.3421 5604.2829 11.8177 -108977.5555 4687.3552 0.0000 0.0000 0.0000 -91531.5279 0.0000 -91531.5279 -91531.5279 0.0000 -3999.2026 -3992.5008 373612.4489 -3999.2026 -3992.5008 LINE MINIMIZER BRACKET: DX 9.92429e-06 1.1027e-06 DU -0.0111734 0.00420731 DUDX -37.2226 58.7889 69.474 PRESSURE: 2593 -4197.98 -35.7245 -34.2166 -35.7245 -4208.48 47.8195 -34.2166 47.8195 -3591.15 GPRESSURE: 2593 -4188.83 -31.9506 -33.5553 -35.5122 -4206.66 46.4937 -36.6781 47.7911 -3582.02 ENERGY: 2593 3138.2250 4004.3442 5604.2829 11.8177 -108977.5486 4687.3533 0.0000 0.0000 0.0000 -91531.5254 0.0000 -91531.5254 -91531.5254 0.0000 -3999.2050 -3992.5035 373612.4489 -3999.2050 -3992.5035 LINE MINIMIZER BRACKET: DX 9.92429e-07 1.1027e-06 DU -0.00249639 0.00420731 DUDX 49.1846 58.7889 69.474 PRESSURE: 2594 -4197.99 -35.7216 -34.2148 -35.7216 -4208.48 47.8191 -34.2148 47.8191 -3591.14 GPRESSURE: 2594 -4188.83 -31.9466 -33.5579 -35.508 -4206.66 46.4938 -36.6786 47.7913 -3582.01 ENERGY: 2594 3138.2297 4004.3421 5604.2829 11.8177 -108977.5555 4687.3552 0.0000 0.0000 0.0000 -91531.5279 0.0000 -91531.5279 -91531.5279 0.0000 -3999.2026 -3992.5008 373612.4489 -3999.2026 -3992.5008 LINE MINIMIZER REDUCING GRADIENT FROM 7357.71 TO 7.35771 PRESSURE: 2595 -4193.19 -34.8123 -35.5044 -34.8123 -4204.26 46.3034 -35.5044 46.3034 -3587.51 GPRESSURE: 2595 -4186.24 -32.7419 -35.4702 -35.9611 -4203.61 47.0631 -37.6303 48.0944 -3580.99 ENERGY: 2595 3137.5910 4003.6725 5604.2840 11.8255 -108979.8411 4688.2532 0.0000 0.0000 0.0000 -91534.2147 0.0000 -91534.2147 -91534.2147 0.0000 -3994.9877 -3990.2802 373612.4489 -3994.9877 -3990.2802 PRESSURE: 2596 -4189.79 -33.9698 -36.8057 -33.9698 -4201.6 44.6981 -36.8057 44.6981 -3585.32 GPRESSURE: 2596 -4183.49 -33.5836 -37.3823 -36.4591 -4200.57 47.5432 -38.5904 48.3255 -3579.89 ENERGY: 2596 3138.2113 4003.4108 5604.3162 11.8570 -108982.0736 4689.3387 0.0000 0.0000 0.0000 -91534.9396 0.0000 -91534.9396 -91534.9396 0.0000 -3992.2348 -3987.9824 373612.4489 -3992.2348 -3987.9824 PRESSURE: 2597 -4187.69 -32.3234 -39.2651 -32.3234 -4201.31 41.455 -39.2651 41.455 -3585.71 GPRESSURE: 2597 -4178.03 -35.2711 -41.0369 -37.4663 -4194.89 48.4941 -40.3383 48.7863 -3577.9 ENERGY: 2597 3143.2580 4004.1102 5604.4742 11.9909 -108986.8352 4692.0973 0.0000 0.0000 0.0000 -91530.9046 0.0000 -91530.9046 -91530.9046 0.0000 -3991.5714 -3983.6037 373612.4489 -3991.5714 -3983.6037 LINE MINIMIZER BRACKET: DX 0.000491703 0.000983405 DU -0.724863 4.03502 DUDX -3563.72 255.129 7995.91 PRESSURE: 2598 -4190.03 -34.0635 -36.6736 -34.0635 -4201.77 44.8505 -36.6736 44.8505 -3585.49 GPRESSURE: 2598 -4183.73 -33.5097 -37.1884 -36.4197 -4200.85 47.4853 -38.4934 48.2933 -3580.01 ENERGY: 2598 3138.0924 4003.4186 5604.3116 11.8527 -108981.8362 4689.2216 0.0000 0.0000 0.0000 -91534.9392 0.0000 -91534.9392 -91534.9392 0.0000 -3992.4273 -3988.1986 373612.4489 -3992.4273 -3988.1986 LINE MINIMIZER BRACKET: DX 4.91703e-05 0.000983405 DU -0.000336151 4.03502 DUDX -128.067 255.129 7995.91 LINE MINIMIZER REDUCING GRADIENT FROM 7278.06 TO 7.27806 PRESSURE: 2599 -4188.59 -32.7215 -37.781 -32.7215 -4202.68 45.1429 -37.781 45.1429 -3586.7 GPRESSURE: 2599 -4183.37 -33.5744 -38.6484 -35.8122 -4201.12 47.858 -38.7361 48.5618 -3582.14 ENERGY: 2599 3136.7887 4004.1487 5604.2662 11.9378 -108984.9690 4690.3413 0.0000 0.0000 0.0000 -91537.4863 0.0000 -91537.4863 -91537.4863 0.0000 -3992.6581 -3988.8783 373612.4489 -3992.6581 -3988.8783 PRESSURE: 2600 -4188.63 -31.3062 -38.8672 -31.3062 -4205.28 45.4419 -38.8672 45.4419 -3589.52 GPRESSURE: 2600 -4182.99 -33.5449 -40.083 -35.1131 -4201.59 48.2438 -38.9536 48.848 -3584.44 TIMING: 2600 CPU: 423.73, 0.15213/step Wall: 423.73, 0.15213/step, 0.0591618 hours remaining, 2588.578125 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 3136.9563 4005.2888 5604.2485 12.0580 -108988.2069 4691.6440 0.0000 0.0000 0.0000 -91538.0114 0.0000 -91538.0114 -91538.0114 0.0000 -3994.4751 -3989.6733 373612.4489 -3994.4751 -3989.6733 PRESSURE: 2601 -4193.33 -28.2306 -41.049 -28.2306 -4214.78 46.0135 -41.049 46.0135 -3599.56 GPRESSURE: 2601 -4182.39 -33.1846 -42.9442 -33.4293 -4202.36 48.9877 -39.3965 49.4152 -3589.09 ENERGY: 2601 3141.7223 4008.7983 5604.2959 12.4049 -108994.7106 4694.8225 0.0000 0.0000 0.0000 -91532.6667 0.0000 -91532.6667 -91532.6667 0.0000 -4002.5548 -3991.2803 373612.4489 -4002.5548 -3991.2803 LINE MINIMIZER BRACKET: DX 0.000496307 0.000992614 DU -0.525069 5.34466 DUDX -3068.49 1159.5 9692.58 PRESSURE: 2602 -4188.47 -31.6788 -38.6081 -31.6788 -4204.44 45.3672 -38.6081 45.3672 -3588.61 GPRESSURE: 2602 -4183.09 -33.5584 -39.7332 -35.2996 -4201.45 48.1454 -38.9218 48.7751 -3583.81 ENERGY: 2602 3136.7703 4004.9511 5604.2504 12.0231 -108987.3455 4691.2854 0.0000 0.0000 0.0000 -91538.0651 0.0000 -91538.0651 -91538.0651 0.0000 -3993.8422 -3989.4491 373612.4489 -3993.8422 -3989.4491 LINE MINIMIZER BRACKET: DX 0.000366548 0.000129759 DU -0.578789 0.0537207 DUDX -3068.49 52.0395 1159.5 PRESSURE: 2603 -4188.46 -31.796 -38.5258 -31.796 -4204.22 45.3589 -38.5258 45.3589 -3588.39 GPRESSURE: 2603 -4183.12 -33.5726 -39.6238 -35.364 -4201.42 48.1304 -38.9033 48.7676 -3583.65 ENERGY: 2603 3136.7360 4004.8608 5604.2513 12.0137 -108987.1113 4691.1864 0.0000 0.0000 0.0000 -91538.0630 0.0000 -91538.0630 -91538.0630 0.0000 -3993.6911 -3989.3957 373612.4489 -3993.6911 -3989.3957 LINE MINIMIZER BRACKET: DX 3.66548e-05 0.000129759 DU -0.00211064 0.0537207 DUDX -260.51 52.0395 1159.5 PRESSURE: 2604 -4188.47 -31.7039 -38.5907 -31.7039 -4204.37 45.3712 -38.5907 45.3712 -3588.56 GPRESSURE: 2604 -4183.09 -33.559 -39.7098 -35.3121 -4201.43 48.1473 -38.9189 48.7794 -3583.77 ENERGY: 2604 3136.7614 4004.9295 5604.2506 12.0209 -108987.2841 4691.2618 0.0000 0.0000 0.0000 -91538.0599 0.0000 -91538.0599 -91538.0599 0.0000 -3993.7996 -3989.4304 373612.4489 -3993.7996 -3989.4304 LINE MINIMIZER BRACKET: DX 8.70041e-06 0.000129759 DU -0.0052499 0.0537207 DUDX -22.1985 52.0395 1159.5 PRESSURE: 2605 -4188.48 -31.6814 -38.6088 -31.6814 -4204.44 45.3683 -38.6088 45.3683 -3588.61 GPRESSURE: 2605 -4183.09 -33.5584 -39.7331 -35.301 -4201.45 48.1463 -38.9236 48.7762 -3583.81 ENERGY: 2605 3136.7694 4004.9489 5604.2505 12.0229 -108987.3429 4691.2830 0.0000 0.0000 0.0000 -91538.0682 0.0000 -91538.0682 -91538.0682 0.0000 -3993.8416 -3989.4511 373612.4489 -3993.8416 -3989.4511 LINE MINIMIZER BRACKET: DX 7.83037e-06 8.70041e-07 DU -0.00836012 0.00311023 DUDX -22.1985 44.6328 52.0395 PRESSURE: 2606 -4188.48 -31.6825 -38.6054 -31.6825 -4204.43 45.3688 -38.6054 45.3688 -3588.61 GPRESSURE: 2606 -4183.09 -33.5574 -39.7292 -35.3011 -4201.45 48.1466 -38.9216 48.7766 -3583.81 ENERGY: 2606 3136.7686 4004.9470 5604.2505 12.0227 -108987.3378 4691.2809 0.0000 0.0000 0.0000 -91538.0682 0.0000 -91538.0682 -91538.0682 0.0000 -3993.8382 -3989.4498 373612.4489 -3993.8382 -3989.4498 LINE MINIMIZER BRACKET: DX 7.83037e-07 8.70041e-07 DU -3.32034e-05 0.00311023 DUDX 37.966 44.6328 52.0395 PRESSURE: 2607 -4188.48 -31.6814 -38.6088 -31.6814 -4204.44 45.3683 -38.6088 45.3683 -3588.61 GPRESSURE: 2607 -4183.09 -33.5584 -39.7331 -35.301 -4201.45 48.1463 -38.9235 48.7762 -3583.81 ENERGY: 2607 3136.7694 4004.9489 5604.2505 12.0229 -108987.3430 4691.2830 0.0000 0.0000 0.0000 -91538.0682 0.0000 -91538.0682 -91538.0682 0.0000 -3993.8416 -3989.4511 373612.4489 -3993.8416 -3989.4511 LINE MINIMIZER REDUCING GRADIENT FROM 6991.41 TO 6.99141 PRESSURE: 2608 -4193.45 -30.1552 -38.5161 -30.1552 -4208.3 46.3916 -38.5161 46.3916 -3583.88 GPRESSURE: 2608 -4186.85 -32.191 -40.6699 -34.011 -4203.91 49.3034 -38.6161 49.3334 -3580.16 ENERGY: 2608 3135.9448 4006.7851 5604.0724 12.1533 -108991.8479 4692.3349 0.0000 0.0000 0.0000 -91540.5573 0.0000 -91540.5573 -91540.5573 0.0000 -3995.2104 -3990.3060 373612.4489 -3995.2104 -3990.3060 PRESSURE: 2609 -4200.06 -28.5793 -38.4599 -28.5793 -4213.63 47.3765 -38.4599 47.3765 -3580.65 GPRESSURE: 2609 -4190.82 -30.7554 -41.6359 -32.6535 -4206.39 50.4169 -38.3374 49.8489 -3576.62 ENERGY: 2609 3136.4294 4009.0199 5603.9184 12.3204 -108996.4665 4693.5695 0.0000 0.0000 0.0000 -91541.2088 0.0000 -91541.2088 -91541.2088 0.0000 -3998.1134 -3991.2782 373612.4489 -3998.1134 -3991.2782 PRESSURE: 2610 -4217.35 -25.5224 -38.2626 -25.5224 -4228.53 49.5692 -38.2626 49.5692 -3578.7 GPRESSURE: 2610 -4198.49 -27.9358 -43.4748 -29.9977 -4211.31 52.8533 -37.6876 51.0736 -3569.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2610 3141.3295 4014.6855 5603.6823 12.7646 -109005.7428 4696.6107 0.0000 0.0000 0.0000 -91536.6702 0.0000 -91536.6702 -91536.6702 0.0000 -4008.1925 -3993.2297 373612.4489 -4008.1925 -3993.2297 LINE MINIMIZER BRACKET: DX 0.000496587 0.000993175 DU -0.651496 4.53866 DUDX -3125.31 751.603 8557.21 PRESSURE: 2611 -4198.72 -28.8824 -38.4916 -28.8824 -4212.59 47.2132 -38.4916 47.2132 -3581.12 GPRESSURE: 2611 -4190.07 -31.0335 -41.4822 -32.918 -4205.97 50.2329 -38.409 49.7693 -3577.25 ENERGY: 2611 3136.2437 4008.5832 5603.9446 12.2872 -108995.6220 4693.3308 0.0000 0.0000 0.0000 -91541.2324 0.0000 -91541.2324 -91541.2324 0.0000 -3997.4759 -3991.0976 373612.4489 -3997.4759 -3991.0976 LINE MINIMIZER BRACKET: DX 0.000406152 9.04356e-05 DU -0.675018 0.023522 DUDX -3125.31 44.6435 751.603 PRESSURE: 2612 -4198.15 -29.0193 -38.5029 -29.0193 -4212.1 47.1425 -38.5029 47.1425 -3581.35 GPRESSURE: 2612 -4189.76 -31.1595 -41.41 -33.0379 -4205.75 50.1519 -38.4395 49.7376 -3577.53 ENERGY: 2612 3136.1744 4008.3914 5603.9567 12.2727 -108995.2394 4693.2256 0.0000 0.0000 0.0000 -91541.2185 0.0000 -91541.2185 -91541.2185 0.0000 -3997.2012 -3991.0136 373612.4489 -3997.2012 -3991.0136 LINE MINIMIZER BRACKET: DX 4.06152e-05 9.04356e-05 DU -0.0138799 0.023522 DUDX -272.779 44.6435 751.603 PRESSURE: 2613 -4198.66 -28.8994 -38.5005 -28.8994 -4212.53 47.2065 -38.5005 47.2065 -3581.15 GPRESSURE: 2613 -4190.04 -31.0492 -41.483 -32.9335 -4205.94 50.2251 -38.4195 49.7665 -3577.28 ENERGY: 2613 3136.2364 4008.5639 5603.9458 12.2858 -108995.5810 4693.3202 0.0000 0.0000 0.0000 -91541.2289 0.0000 -91541.2289 -91541.2289 0.0000 -3997.4451 -3991.0864 373612.4489 -3997.4451 -3991.0864 LINE MINIMIZER BRACKET: DX 4.06152e-06 9.04356e-05 DU -0.00346898 0.023522 DUDX 12.9073 44.6435 751.603 PRESSURE: 2614 -4198.72 -28.8824 -38.4916 -28.8824 -4212.59 47.2132 -38.4916 47.2132 -3581.12 GPRESSURE: 2614 -4190.07 -31.0335 -41.4822 -32.918 -4205.97 50.2329 -38.409 49.7693 -3577.25 ENERGY: 2614 3136.2437 4008.5832 5603.9446 12.2872 -108995.6220 4693.3308 0.0000 0.0000 0.0000 -91541.2323 0.0000 -91541.2323 -91541.2323 0.0000 -3997.4759 -3991.0976 373612.4489 -3997.4759 -3991.0976 LINE MINIMIZER REDUCING GRADIENT FROM 6867.77 TO 6.86777 PRESSURE: 2615 -4202.01 -29.3869 -38.4353 -29.3869 -4210.62 46.8295 -38.4353 46.8295 -3583.1 GPRESSURE: 2615 -4192.73 -31.5215 -42.2948 -33.8344 -4203.58 50.9172 -38.3526 49.6922 -3577.52 ENERGY: 2615 3135.4561 4010.7865 5603.7461 12.3592 -109000.4395 4694.3285 0.0000 0.0000 0.0000 -91543.7630 0.0000 -91543.7630 -91543.7630 0.0000 -3998.5765 -3991.2761 373612.4489 -3998.5765 -3991.2761 PRESSURE: 2616 -4206.59 -29.8253 -38.3291 -29.8253 -4210.07 46.5644 -38.3291 46.5644 -3586.41 GPRESSURE: 2616 -4195.26 -31.9452 -43.0383 -34.6886 -4201.18 51.7251 -38.234 49.7318 -3577.79 ENERGY: 2616 3135.9978 4013.3712 5603.5754 12.4550 -109005.2277 4695.5107 0.0000 0.0000 0.0000 -91544.3177 0.0000 -91544.3177 -91544.3177 0.0000 -4001.0250 -3991.4107 373612.4489 -4001.0250 -3991.4107 PRESSURE: 2617 -4220.06 -30.5139 -38.0805 -30.5139 -4213.38 46.1156 -38.0805 46.1156 -3596.98 GPRESSURE: 2617 -4200.42 -32.6107 -44.451 -36.1952 -4196.51 53.3901 -37.9113 49.8658 -3578.25 ENERGY: 2617 3141.0774 4019.6846 5603.3170 12.7174 -109014.9021 4698.4519 0.0000 0.0000 0.0000 -91539.6540 0.0000 -91539.6540 -91539.6540 0.0000 -4010.1406 -3991.7287 373612.4489 -4010.1406 -3991.7287 LINE MINIMIZER BRACKET: DX 0.000497231 0.000994461 DU -0.554705 4.66373 DUDX -3012.23 855.868 8644.73 PRESSURE: 2618 -4205.46 -29.7367 -38.3605 -29.7367 -4210.07 46.606 -38.3605 46.606 -3585.58 GPRESSURE: 2618 -4194.7 -31.8586 -42.8872 -34.5085 -4201.7 51.535 -38.269 49.707 -3577.73 ENERGY: 2618 3135.7672 4012.7777 5603.6101 12.4322 -109004.1811 4695.2381 0.0000 0.0000 0.0000 -91544.3558 0.0000 -91544.3558 -91544.3558 0.0000 -4000.3692 -3991.3759 373612.4489 -4000.3692 -3991.3759 LINE MINIMIZER BRACKET: DX 0.000389299 0.000107931 DU -0.592799 0.0380941 DUDX -3012.23 14.815 855.868 PRESSURE: 2619 -4205.07 -29.7271 -38.3462 -29.7271 -4210.08 46.6527 -38.3462 46.6527 -3585.26 GPRESSURE: 2619 -4194.49 -31.85 -42.8072 -34.4678 -4201.88 51.4979 -38.2551 49.7297 -3577.68 ENERGY: 2619 3135.6994 4012.5681 5603.6230 12.4242 -109003.7922 4695.1420 0.0000 0.0000 0.0000 -91544.3355 0.0000 -91544.3355 -91544.3355 0.0000 -4000.1366 -3991.3517 373612.4489 -4000.1366 -3991.3517 LINE MINIMIZER BRACKET: DX 3.89299e-05 0.000107931 DU -0.0202364 0.0380941 DUDX -288.154 14.815 855.868 PRESSURE: 2620 -4205.42 -29.7433 -38.3542 -29.7433 -4210.08 46.6135 -38.3542 46.6135 -3585.54 GPRESSURE: 2620 -4194.67 -31.865 -42.8742 -34.5121 -4201.73 51.5343 -38.2625 49.7119 -3577.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2620 3135.7600 4012.7567 5603.6114 12.4314 -109004.1440 4695.2285 0.0000 0.0000 0.0000 -91544.3561 0.0000 -91544.3561 -91544.3561 0.0000 -4000.3474 -3991.3749 373612.4489 -4000.3474 -3991.3749 LINE MINIMIZER BRACKET: DX 3.50369e-05 3.89299e-06 DU -0.0205653 0.000328959 DUDX -288.154 -15.5214 14.815 PRESSURE: 2621 -4205.43 -29.7436 -38.3526 -29.7436 -4210.08 46.6102 -38.3526 46.6102 -3585.56 GPRESSURE: 2621 -4194.68 -31.8653 -42.8732 -34.5126 -4201.73 51.5318 -38.261 49.7088 -3577.73 ENERGY: 2621 3135.7607 4012.7588 5603.6113 12.4314 -109004.1518 4695.2294 0.0000 0.0000 0.0000 -91544.3601 0.0000 -91544.3601 -91544.3601 0.0000 -4000.3538 -3991.3791 373612.4489 -4000.3538 -3991.3791 LINE MINIMIZER BRACKET: DX 3.89299e-07 3.50369e-06 DU -0.00403356 0.00436252 DUDX -15.5214 -12.4914 14.815 PRESSURE: 2622 -4205.43 -29.743 -38.3525 -29.743 -4210.08 46.611 -38.3525 46.611 -3585.56 GPRESSURE: 2622 -4194.68 -31.8648 -42.8738 -34.5121 -4201.73 51.5332 -38.2609 49.7098 -3577.73 ENERGY: 2622 3135.7614 4012.7607 5603.6112 12.4315 -109004.1551 4695.2303 0.0000 0.0000 0.0000 -91544.3601 0.0000 -91544.3601 -91544.3601 0.0000 -4000.3558 -3991.3792 373612.4489 -4000.3558 -3991.3792 LINE MINIMIZER BRACKET: DX 3.89299e-07 3.50369e-07 DU -0.00403356 4.14207e-05 DUDX -15.5214 -12.4914 -9.76034 PRESSURE: 2623 -4205.43 -29.7436 -38.3526 -29.7436 -4210.08 46.6102 -38.3526 46.6102 -3585.56 GPRESSURE: 2623 -4194.68 -31.8653 -42.8732 -34.5126 -4201.73 51.5318 -38.261 49.7088 -3577.73 ENERGY: 2623 3135.7607 4012.7588 5603.6113 12.4314 -109004.1518 4695.2294 0.0000 0.0000 0.0000 -91544.3601 0.0000 -91544.3601 -91544.3601 0.0000 -4000.3538 -3991.3791 373612.4489 -4000.3538 -3991.3791 LINE MINIMIZER REDUCING GRADIENT FROM 7169.2 TO 7.1692 PRESSURE: 2624 -4203.26 -29.7425 -38.8387 -29.7425 -4208.98 46.5379 -38.8387 46.5379 -3590.69 GPRESSURE: 2624 -4195.19 -31.6614 -42.8246 -33.8917 -4202.09 51.0522 -37.8213 49.1933 -3582.22 ENERGY: 2624 3134.5723 4014.4589 5603.4722 12.3690 -109007.9052 4696.0964 0.0000 0.0000 0.0000 -91546.9364 0.0000 -91546.9364 -91546.9364 0.0000 -4000.9772 -3993.1644 373612.4489 -4000.9772 -3993.1644 PRESSURE: 2625 -4202.53 -29.6727 -39.4015 -29.6727 -4209.43 46.4979 -39.4015 46.4979 -3597.24 GPRESSURE: 2625 -4195.7 -31.3965 -42.8658 -33.2037 -4202.56 50.593 -37.472 48.7016 -3586.75 ENERGY: 2625 3134.6294 4016.5243 5603.3627 12.3318 -109011.7180 4697.1540 0.0000 0.0000 0.0000 -91547.7159 0.0000 -91547.7159 -91547.7159 0.0000 -4003.0660 -3995.0033 373612.4489 -4003.0660 -3995.0033 PRESSURE: 2626 -4205.18 -29.3684 -40.3242 -29.3684 -4214.8 46.4848 -40.3242 46.4848 -3614.45 GPRESSURE: 2626 -4196.52 -30.7222 -42.7725 -31.7 -4203.7 49.7202 -36.5985 47.7573 -3595.8 ENERGY: 2626 3138.4870 4021.7520 5603.2334 12.3330 -109019.3847 4699.8652 0.0000 0.0000 0.0000 -91543.7142 0.0000 -91543.7142 -91543.7142 0.0000 -4011.4770 -3998.6737 373612.4489 -4011.4770 -3998.6737 LINE MINIMIZER BRACKET: DX 0.000485081 0.000970162 DU -0.779527 4.00168 DUDX -3399.94 382.714 8006.6 PRESSURE: 2627 -4202.54 -29.7069 -39.3545 -29.7069 -4209.36 46.4945 -39.3545 46.4945 -3596.54 GPRESSURE: 2627 -4195.64 -31.45 -42.871 -33.2997 -4202.56 50.6322 -37.516 48.7445 -3586.31 ENERGY: 2627 3134.5676 4016.3013 5603.3723 12.3344 -109011.3560 4697.0395 0.0000 0.0000 0.0000 -91547.7410 0.0000 -91547.7410 -91547.7410 0.0000 -4002.8140 -3994.8393 373612.4489 -4002.8140 -3994.8393 LINE MINIMIZER BRACKET: DX 0.000436573 4.85081e-05 DU -0.804625 0.0250981 DUDX -3399.94 3.57916 382.714 LINE MINIMIZER REDUCING GRADIENT FROM 7429.84 TO 7.42984 PRESSURE: 2628 -4196.85 -28.5076 -40.5707 -28.5076 -4208.42 46.9548 -40.5707 46.9548 -3587.38 GPRESSURE: 2628 -4195.02 -30.041 -42.7912 -31.241 -4204.59 50.2768 -37.6948 48.3196 -3583.25 ENERGY: 2628 3133.8177 4016.5612 5603.2709 12.1779 -109013.8597 4697.7422 0.0000 0.0000 0.0000 -91550.2899 0.0000 -91550.2899 -91550.2899 0.0000 -3997.5492 -3994.2867 373612.4489 -3997.5492 -3994.2867 PRESSURE: 2629 -4192.61 -27.3414 -41.8256 -27.3414 -4209.01 47.2901 -41.8256 47.2901 -3579.75 GPRESSURE: 2629 -4194.36 -28.69 -42.754 -29.2394 -4206.65 49.7748 -37.9223 47.7563 -3580.29 ENERGY: 2629 3134.3745 4017.2063 5603.1971 12.0560 -109016.4090 4698.6482 0.0000 0.0000 0.0000 -91550.9268 0.0000 -91550.9268 -91550.9268 0.0000 -3993.7879 -3993.7661 373612.4489 -3993.7879 -3993.7661 PRESSURE: 2630 -4188.61 -24.7136 -44.2554 -24.7136 -4214.88 48.1665 -44.2554 48.1665 -3568.79 GPRESSURE: 2630 -4193.07 -25.7613 -42.6163 -25.034 -4210.92 48.9187 -38.3122 46.7737 -3574.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2630 3139.4182 4019.6523 5603.1331 11.9159 -109021.6487 4701.0969 0.0000 0.0000 0.0000 -91546.4322 0.0000 -91546.4322 -91546.4322 0.0000 -3990.7576 -3992.7950 373612.4489 -3990.7576 -3992.7950 LINE MINIMIZER BRACKET: DX 0.000473002 0.000946004 DU -0.636899 4.49459 DUDX -3344.83 754.781 9014.7 PRESSURE: 2631 -4193.21 -27.5535 -41.6071 -27.5535 -4208.8 47.222 -41.6071 47.222 -3581 GPRESSURE: 2631 -4194.43 -28.9333 -42.765 -29.5994 -4206.29 49.8589 -37.8889 47.8515 -3580.81 ENERGY: 2631 3134.1782 4017.0621 5603.2083 12.0754 -109015.9350 4698.4702 0.0000 0.0000 0.0000 -91550.9408 0.0000 -91550.9408 -91550.9408 0.0000 -3994.3397 -3993.8448 373612.4489 -3994.3397 -3993.8448 LINE MINIMIZER BRACKET: DX 0.000388051 8.49511e-05 DU -0.650926 0.0140268 DUDX -3344.83 17.4641 754.781 PRESSURE: 2632 -4193.55 -27.6381 -41.4984 -27.6381 -4208.72 47.2115 -41.4984 47.2115 -3581.64 GPRESSURE: 2632 -4194.51 -29.0322 -42.7615 -29.7514 -4206.13 49.9173 -37.8636 47.9161 -3581.1 ENERGY: 2632 3134.1025 4017.0003 5603.2137 12.0846 -109015.7474 4698.3912 0.0000 0.0000 0.0000 -91550.9551 0.0000 -91550.9551 -91550.9551 0.0000 -3994.6372 -3993.9109 373612.4489 -3994.6372 -3993.9109 LINE MINIMIZER BRACKET: DX 0.000349246 3.88051e-05 DU -0.665173 0.0142464 DUDX -3344.83 -319.32 17.4641 PRESSURE: 2633 -4193.45 -27.6241 -41.5221 -27.6241 -4208.74 47.2118 -41.5221 47.2118 -3581.48 GPRESSURE: 2633 -4194.47 -29.0151 -42.7614 -29.7205 -4206.16 49.9012 -37.8682 47.8985 -3581.02 ENERGY: 2633 3134.1193 4017.0145 5603.2124 12.0824 -109015.7819 4698.4094 0.0000 0.0000 0.0000 -91550.9438 0.0000 -91550.9438 -91550.9438 0.0000 -3994.5577 -3993.8857 373612.4489 -3994.5577 -3993.8857 LINE MINIMIZER BRACKET: DX 0.000349246 9.02563e-06 DU -0.665173 0.0112894 DUDX -3344.83 -319.32 -241.06 PRESSURE: 2634 -4193.55 -27.6381 -41.4984 -27.6381 -4208.72 47.2115 -41.4984 47.2115 -3581.64 GPRESSURE: 2634 -4194.51 -29.0322 -42.7615 -29.7514 -4206.13 49.9173 -37.8636 47.9162 -3581.1 ENERGY: 2634 3134.1025 4017.0003 5603.2137 12.0846 -109015.7474 4698.3912 0.0000 0.0000 0.0000 -91550.9551 0.0000 -91550.9551 -91550.9551 0.0000 -3994.6372 -3993.9109 373612.4489 -3994.6372 -3993.9109 LINE MINIMIZER REDUCING GRADIENT FROM 7132.95 TO 7.13295 PRESSURE: 2635 -4186.95 -26.9967 -41.3418 -26.9967 -4200.13 46.5494 -41.3418 46.5494 -3573.6 GPRESSURE: 2635 -4191.37 -28.3085 -42.1177 -29.1739 -4200.77 49.89 -38.2107 47.2227 -3578.75 ENERGY: 2635 3133.7498 4015.8396 5603.1459 11.9781 -109017.2686 4699.0128 0.0000 0.0000 0.0000 -91553.5425 0.0000 -91553.5425 -91553.5425 0.0000 -3986.8937 -3990.2963 373612.4489 -3986.8937 -3990.2963 PRESSURE: 2636 -4181.85 -26.2936 -41.1985 -26.2936 -4193.11 45.9305 -41.1985 45.9305 -3566.98 GPRESSURE: 2636 -4188.33 -27.5565 -41.4733 -28.5678 -4195.61 49.892 -38.5686 46.5561 -3576.52 ENERGY: 2636 3134.6227 4015.0312 5603.1005 11.9043 -109018.9313 4699.8208 0.0000 0.0000 0.0000 -91554.4517 0.0000 -91554.4517 -91554.4517 0.0000 -3980.6460 -3986.8188 373612.4489 -3980.6460 -3986.8188 PRESSURE: 2637 -4175.61 -24.7282 -40.8405 -24.7282 -4183.06 44.6997 -40.8405 44.6997 -3557.41 GPRESSURE: 2637 -4182.02 -25.989 -40.0939 -27.287 -4185.09 49.8716 -39.1884 45.1864 -3571.82 ENERGY: 2637 3140.0463 4014.4723 5603.0769 11.8557 -109022.1102 4702.0190 0.0000 0.0000 0.0000 -91550.6400 0.0000 -91550.6400 -91550.6400 0.0000 -3972.0263 -3979.6434 373612.4489 -3972.0263 -3979.6434 LINE MINIMIZER BRACKET: DX 0.000489566 0.000979132 DU -0.909234 3.81169 DUDX -3459.65 221.973 7626.39 PRESSURE: 2638 -4182.31 -26.3829 -41.2034 -26.3829 -4193.77 46.001 -41.2034 46.001 -3567.63 GPRESSURE: 2638 -4188.65 -27.6486 -41.5301 -28.645 -4196.14 49.9009 -38.5226 46.6322 -3576.79 ENERGY: 2638 3134.4803 4015.0962 5603.1041 11.9102 -109018.7913 4699.7314 0.0000 0.0000 0.0000 -91554.4691 0.0000 -91554.4691 -91554.4691 0.0000 -3981.2374 -3987.1941 373612.4489 -3981.2374 -3987.1941 LINE MINIMIZER BRACKET: DX 0.000440609 4.89566e-05 DU -0.926616 0.0173823 DUDX -3459.65 -146.613 221.973 PRESSURE: 2639 -4182.24 -26.3645 -41.2082 -26.3645 -4193.67 45.9901 -41.2082 45.9901 -3567.53 GPRESSURE: 2639 -4188.6 -27.6301 -41.5272 -28.6284 -4196.06 49.8988 -38.5346 46.6205 -3576.75 ENERGY: 2639 3134.5003 4015.0865 5603.1035 11.9094 -109018.8112 4699.7443 0.0000 0.0000 0.0000 -91554.4672 0.0000 -91554.4672 -91554.4672 0.0000 -3981.1495 -3987.1388 373612.4489 -3981.1495 -3987.1388 LINE MINIMIZER BRACKET: DX 0.000440609 7.15379e-06 DU -0.926616 0.00195915 DUDX -3459.65 -146.613 -92.7881 PRESSURE: 2640 -4182.31 -26.3829 -41.2034 -26.3829 -4193.77 46.001 -41.2034 46.001 -3567.63 GPRESSURE: 2640 -4188.65 -27.6486 -41.5301 -28.645 -4196.14 49.9009 -38.5226 46.6322 -3576.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2640 3134.4803 4015.0962 5603.1041 11.9102 -109018.7913 4699.7314 0.0000 0.0000 0.0000 -91554.4691 0.0000 -91554.4691 -91554.4691 0.0000 -3981.2374 -3987.1941 373612.4489 -3981.2374 -3987.1941 LINE MINIMIZER REDUCING GRADIENT FROM 7526.49 TO 7.52649 PRESSURE: 2641 -4180.97 -25.6439 -38.8401 -25.6439 -4189.44 46.3849 -38.8401 46.3849 -3572.71 GPRESSURE: 2641 -4185.55 -26.1343 -39.0749 -27.5722 -4192.41 49.4134 -37.6002 46.2269 -3578.79 ENERGY: 2641 3134.5160 4013.5406 5603.0320 11.9282 -109020.5046 4700.4825 0.0000 0.0000 0.0000 -91557.0054 0.0000 -91557.0054 -91557.0054 0.0000 -3981.0409 -3985.5831 373612.4489 -3981.0409 -3985.5831 PRESSURE: 2642 -4181.15 -24.8428 -36.4827 -24.8428 -4186.6 46.7361 -36.4827 46.7361 -3579.37 GPRESSURE: 2642 -4182.46 -24.6003 -36.6125 -26.4791 -4188.68 48.8884 -36.6776 45.7701 -3580.99 ENERGY: 2642 3135.8584 4012.3929 5602.9861 11.9678 -109022.2910 4701.4331 0.0000 0.0000 0.0000 -91557.6526 0.0000 -91557.6526 -91557.6526 0.0000 -3982.3721 -3984.0409 373612.4489 -3982.3721 -3984.0409 PRESSURE: 2643 -4185.66 -23.0513 -31.6241 -23.0513 -4185.35 47.5943 -31.6241 47.5943 -3596.8 GPRESSURE: 2643 -4175.94 -21.4786 -31.5251 -24.2415 -4181.16 47.9282 -34.6507 44.9629 -3585.34 ENERGY: 2643 3142.4693 4011.3227 5602.9723 12.1124 -109025.7715 4703.9597 0.0000 0.0000 0.0000 -91552.9352 0.0000 -91552.9352 -91552.9352 0.0000 -3989.2722 -3980.8116 373612.4489 -3989.2722 -3980.8116 LINE MINIMIZER BRACKET: DX 0.000467865 0.000935731 DU -0.647245 4.71742 DUDX -3389.33 760.353 9118.29 PRESSURE: 2644 -4181.01 -24.9822 -36.9111 -24.9822 -4186.93 46.646 -36.9111 46.646 -3578.07 GPRESSURE: 2644 -4183.01 -24.8663 -37.0613 -26.6709 -4189.27 48.9536 -36.8522 45.8222 -3580.58 ENERGY: 2644 3135.5250 4012.5667 5602.9924 11.9592 -109021.9463 4701.2497 0.0000 0.0000 0.0000 -91557.6534 0.0000 -91557.6534 -91557.6534 0.0000 -3982.0015 -3984.2858 373612.4489 -3982.0015 -3984.2858 LINE MINIMIZER BRACKET: DX 0.000384893 8.2972e-05 DU -0.648021 0.000776116 DUDX -3389.33 23.1642 760.353 PRESSURE: 2645 -4180.97 -25.0345 -37.0926 -25.0345 -4187.13 46.6178 -37.0926 46.6178 -3577.46 GPRESSURE: 2645 -4183.28 -24.9777 -37.252 -26.7448 -4189.58 48.9985 -36.9161 45.8598 -3580.36 ENERGY: 2645 3135.3843 4012.6516 5602.9955 11.9554 -109021.7942 4701.1668 0.0000 0.0000 0.0000 -91557.6405 0.0000 -91557.6405 -91557.6405 0.0000 -3981.8532 -3984.4078 373612.4489 -3981.8532 -3984.4078 LINE MINIMIZER BRACKET: DX 3.84893e-05 8.2972e-05 DU -0.0128669 0.000776116 DUDX -318.46 23.1642 760.353 PRESSURE: 2646 -4181.01 -24.9907 -36.9312 -24.9907 -4186.95 46.6461 -36.9312 46.6461 -3578.01 GPRESSURE: 2646 -4183.05 -24.8804 -37.0819 -26.6816 -4189.3 48.9614 -36.8606 45.8288 -3580.56 ENERGY: 2646 3135.5106 4012.5750 5602.9927 11.9588 -109021.9357 4701.2414 0.0000 0.0000 0.0000 -91557.6573 0.0000 -91557.6573 -91557.6573 0.0000 -3981.9910 -3984.3027 373612.4489 -3981.9910 -3984.3027 LINE MINIMIZER BRACKET: DX 3.46404e-05 3.84893e-06 DU -0.0168079 0.00394101 DUDX -318.46 -11.0008 23.1642 PRESSURE: 2647 -4181.01 -24.9879 -36.9295 -24.9879 -4186.94 46.6439 -36.9295 46.6439 -3578.02 GPRESSURE: 2647 -4183.04 -24.8769 -37.0803 -26.6786 -4189.3 48.958 -36.8601 45.826 -3580.56 ENERGY: 2647 3135.5120 4012.5742 5602.9926 11.9588 -109021.9351 4701.2422 0.0000 0.0000 0.0000 -91557.6553 0.0000 -91557.6553 -91557.6553 0.0000 -3981.9904 -3984.2993 373612.4489 -3981.9904 -3984.2993 LINE MINIMIZER BRACKET: DX 3.46404e-05 3.84893e-07 DU -0.0168079 0.00202966 DUDX -318.46 -11.0008 -7.59618 PRESSURE: 2648 -4181.01 -24.9907 -36.9312 -24.9907 -4186.95 46.6461 -36.9312 46.6461 -3578.01 GPRESSURE: 2648 -4183.05 -24.8804 -37.0819 -26.6816 -4189.3 48.9614 -36.8606 45.8288 -3580.56 ENERGY: 2648 3135.5106 4012.5750 5602.9927 11.9588 -109021.9357 4701.2414 0.0000 0.0000 0.0000 -91557.6573 0.0000 -91557.6573 -91557.6573 0.0000 -3981.9910 -3984.3027 373612.4489 -3981.9910 -3984.3027 LINE MINIMIZER REDUCING GRADIENT FROM 7166.82 TO 7.16682 PRESSURE: 2649 -4183.4 -24.3057 -35.639 -24.3057 -4190.25 49.027 -35.639 49.027 -3576.24 GPRESSURE: 2649 -4181.7 -23.47 -35.0789 -25.5626 -4191.14 48.1175 -36.5282 46.2249 -3574.06 ENERGY: 2649 3136.2254 4010.6368 5602.8696 12.0372 -109023.7627 4701.9219 0.0000 0.0000 0.0000 -91560.0717 0.0000 -91560.0717 -91560.0717 0.0000 -3983.2995 -3982.2980 373612.4489 -3983.2995 -3982.2980 PRESSURE: 2650 -4187.43 -23.5744 -34.4043 -23.5744 -4195.01 51.4278 -34.4043 51.4278 -3575.84 GPRESSURE: 2650 -4180.52 -22.0776 -33.1199 -24.4625 -4192.95 47.2624 -36.2396 46.6163 -3567.57 TIMING: 2650 CPU: 431.712, 0.159632/step Wall: 431.712, 0.159632/step, 0.0598621 hours remaining, 2588.683594 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 3138.1503 4009.0807 5602.7782 12.1437 -109025.6646 4702.7950 0.0000 0.0000 0.0000 -91560.7168 0.0000 -91560.7168 -91560.7168 0.0000 -3986.0917 -3980.3485 373612.4489 -3986.0917 -3980.3485 PRESSURE: 2651 -4200.01 -21.789 -31.7879 -21.789 -4208.91 56.4036 -31.7879 56.4036 -3579.09 GPRESSURE: 2651 -4178.29 -19.1533 -29.0123 -22.1317 -4196.57 45.6292 -35.461 47.4818 -3554.59 ENERGY: 2651 3145.6451 4007.1159 5602.6900 12.4406 -109029.5998 4705.1468 0.0000 0.0000 0.0000 -91556.5615 0.0000 -91556.5615 -91556.5615 0.0000 -3996.0065 -3976.4827 373612.4489 -3996.0065 -3976.4827 LINE MINIMIZER BRACKET: DX 0.000472072 0.000944144 DU -0.645066 4.15523 DUDX -3322.65 538.902 8335.97 PRESSURE: 2652 -4186.78 -23.6913 -34.6148 -23.6913 -4194.29 51.065 -34.6148 51.065 -3575.84 GPRESSURE: 2652 -4180.7 -22.2837 -33.4351 -24.6272 -4192.73 47.3644 -36.316 46.5401 -3568.52 ENERGY: 2652 3137.8045 4009.2775 5602.7892 12.1269 -109025.4197 4702.6596 0.0000 0.0000 0.0000 -91560.7619 0.0000 -91560.7619 -91560.7619 0.0000 -3985.6366 -3980.6512 373612.4489 -3985.6366 -3980.6512 LINE MINIMIZER BRACKET: DX 0.000405313 6.67592e-05 DU -0.690226 0.0451606 DUDX -3322.65 -8.30704 538.902 PRESSURE: 2653 -4186.85 -23.682 -34.5906 -23.682 -4194.36 51.1068 -34.5906 51.1068 -3575.84 GPRESSURE: 2653 -4180.69 -22.2662 -33.4007 -24.6132 -4192.76 47.3603 -36.3055 46.5531 -3568.42 ENERGY: 2653 3137.8380 4009.2575 5602.7881 12.1286 -109025.4454 4702.6730 0.0000 0.0000 0.0000 -91560.7603 0.0000 -91560.7603 -91560.7603 0.0000 -3985.6821 -3980.6221 373612.4489 -3985.6821 -3980.6221 LINE MINIMIZER BRACKET: DX 0.000405313 6.67592e-06 DU -0.690226 0.00158228 DUDX -3322.65 -8.30704 46.4093 PRESSURE: 2654 -4186.79 -23.6902 -34.6118 -23.6902 -4194.3 51.0697 -34.6118 51.0697 -3575.84 GPRESSURE: 2654 -4180.7 -22.2818 -33.4313 -24.6256 -4192.74 47.3643 -36.3143 46.5418 -3568.51 ENERGY: 2654 3137.8079 4009.2755 5602.7891 12.1271 -109025.4230 4702.6609 0.0000 0.0000 0.0000 -91560.7625 0.0000 -91560.7625 -91560.7625 0.0000 -3985.6419 -3980.6492 373612.4489 -3985.6419 -3980.6492 LINE MINIMIZER BRACKET: DX 6.67592e-07 6.00833e-06 DU -0.000611819 0.0021941 DUDX -8.30704 -2.80042 46.4093 LINE MINIMIZER REDUCING GRADIENT FROM 6625.58 TO 6.62558 PRESSURE: 2655 -4186.09 -23.324 -34.5206 -23.324 -4192.87 51.474 -34.5206 51.474 -3569.64 GPRESSURE: 2655 -4179.65 -22.4852 -32.4302 -25.15 -4190.61 46.6593 -36.6509 46.6468 -3563.87 ENERGY: 2655 3138.3794 4006.9611 5602.6710 12.1933 -109026.3755 4703.1003 0.0000 0.0000 0.0000 -91563.0703 0.0000 -91563.0703 -91563.0703 0.0000 -3982.8701 -3978.0445 373612.4489 -3982.8701 -3978.0445 PRESSURE: 2656 -4186.68 -22.8366 -34.4464 -22.8366 -4192.85 51.9092 -34.4464 51.9092 -3564.81 GPRESSURE: 2656 -4178.52 -22.6265 -31.4283 -25.6096 -4188.57 45.9728 -36.9834 46.7677 -3559.36 ENERGY: 2656 3140.1736 4005.0539 5602.5782 12.2922 -109027.3632 4703.7142 0.0000 0.0000 0.0000 -91563.5511 0.0000 -91563.5511 -91563.5511 0.0000 -3981.4487 -3975.4820 373612.4489 -3981.4487 -3975.4820 PRESSURE: 2657 -4191.92 -21.6353 -34.3429 -21.6353 -4197.04 52.7448 -34.3429 52.7448 -3559.22 GPRESSURE: 2657 -4176.24 -22.8549 -29.4119 -26.4843 -4184.71 44.5008 -37.6333 46.9364 -3550.69 ENERGY: 2657 3147.4423 4002.4613 5602.4675 12.5876 -109029.5340 4705.4920 0.0000 0.0000 0.0000 -91559.0832 0.0000 -91559.0832 -91559.0832 0.0000 -3982.7262 -3970.5482 373612.4489 -3982.7262 -3970.5482 LINE MINIMIZER BRACKET: DX 0.000487034 0.000974069 DU -0.480784 4.46789 DUDX -2858.47 923.751 8548.92 PRESSURE: 2658 -4186.4 -22.9869 -34.4914 -22.9869 -4192.7 51.8033 -34.4914 51.8033 -3565.84 GPRESSURE: 2658 -4178.78 -22.6203 -31.7006 -25.5239 -4189.03 46.1391 -36.9334 46.7394 -3560.42 ENERGY: 2658 3139.6278 4005.4775 5602.5983 12.2653 -109027.0991 4703.5495 0.0000 0.0000 0.0000 -91563.5806 0.0000 -91563.5806 -91563.5806 0.0000 -3981.6460 -3976.0755 373612.4489 -3981.6460 -3976.0755 LINE MINIMIZER BRACKET: DX 0.000369317 0.000117718 DU -0.510294 0.0295097 DUDX -2858.47 8.16791 923.751 PRESSURE: 2659 -4186.33 -23.0078 -34.4787 -23.0078 -4192.7 51.7597 -34.4787 51.7597 -3566.2 GPRESSURE: 2659 -4178.87 -22.5926 -31.7577 -25.4735 -4189.2 46.1811 -36.8894 46.72 -3560.77 ENERGY: 2659 3139.4713 4005.6153 5602.6050 12.2572 -109027.0351 4703.5000 0.0000 0.0000 0.0000 -91563.5863 0.0000 -91563.5863 -91563.5863 0.0000 -3981.7432 -3976.2807 373612.4489 -3981.7432 -3976.2807 LINE MINIMIZER BRACKET: DX 0.000332385 3.69317e-05 DU -0.515929 0.00563548 DUDX -2858.47 -278.941 8.16791 PRESSURE: 2660 -4186.36 -22.9939 -34.4773 -22.9939 -4192.7 51.7835 -34.4773 51.7835 -3566.07 GPRESSURE: 2660 -4178.84 -22.5946 -31.7342 -25.4828 -4189.15 46.177 -36.8983 46.7361 -3560.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2660 3139.5211 4005.5705 5602.6028 12.2598 -109027.0567 4703.5159 0.0000 0.0000 0.0000 -91563.5866 0.0000 -91563.5866 -91563.5866 0.0000 -3981.7119 -3976.2152 373612.4489 -3981.7119 -3976.2152 LINE MINIMIZER BRACKET: DX 1.19362e-05 2.49954e-05 DU -0.000335241 0.00597072 DUDX -278.941 -186.064 8.16791 PRESSURE: 2661 -4186.38 -22.9965 -34.4865 -22.9965 -4192.71 51.7843 -34.4865 51.7843 -3566.02 GPRESSURE: 2661 -4178.84 -22.6043 -31.7331 -25.496 -4189.13 46.1653 -36.9123 46.733 -3560.6 ENERGY: 2661 3139.5442 4005.5501 5602.6018 12.2610 -109027.0729 4703.5232 0.0000 0.0000 0.0000 -91563.5926 0.0000 -91563.5926 -91563.5926 0.0000 -3981.7042 -3976.1917 373612.4489 -3981.7042 -3976.1917 LINE MINIMIZER BRACKET: DX 5.47229e-06 1.95231e-05 DU -0.00597821 0.0119489 DUDX -186.064 -143.476 8.16791 PRESSURE: 2662 -4186.38 -23.0022 -34.4841 -23.0022 -4192.7 51.7869 -34.4841 51.7869 -3566 GPRESSURE: 2662 -4178.83 -22.6123 -31.7273 -25.5056 -4189.12 46.1637 -36.9115 46.7344 -3560.58 ENERGY: 2662 3139.5524 4005.5428 5602.6015 12.2614 -109027.0706 4703.5258 0.0000 0.0000 0.0000 -91563.5867 0.0000 -91563.5867 -91563.5867 0.0000 -3981.6933 -3976.1752 373612.4489 -3981.6933 -3976.1752 LINE MINIMIZER BRACKET: DX 5.47229e-06 1.95231e-06 DU -0.00597821 0.00592464 DUDX -186.064 -143.476 -128.341 PRESSURE: 2663 -4186.38 -22.9965 -34.4865 -22.9965 -4192.71 51.7843 -34.4865 51.7843 -3566.02 GPRESSURE: 2663 -4178.84 -22.6043 -31.7331 -25.496 -4189.13 46.1653 -36.9123 46.733 -3560.6 ENERGY: 2663 3139.5442 4005.5501 5602.6018 12.2610 -109027.0729 4703.5232 0.0000 0.0000 0.0000 -91563.5926 0.0000 -91563.5926 -91563.5926 0.0000 -3981.7042 -3976.1917 373612.4489 -3981.7042 -3976.1917 LINE MINIMIZER REDUCING GRADIENT FROM 6761.32 TO 6.76132 PRESSURE: 2664 -4185.9 -22.904 -32.9931 -22.904 -4190.41 50.9343 -32.9931 50.9343 -3571.72 GPRESSURE: 2664 -4178.93 -23.1457 -29.925 -26.2938 -4187.22 46.5765 -36.1679 47.1458 -3568.58 ENERGY: 2664 3139.0226 4004.1069 5602.5309 12.2708 -109027.8092 4703.9043 0.0000 0.0000 0.0000 -91565.9737 0.0000 -91565.9737 -91565.9737 0.0000 -3982.6782 -3978.2433 373612.4489 -3982.6782 -3978.2433 PRESSURE: 2665 -4186.75 -22.6902 -31.5096 -22.6902 -4189.57 50.0377 -31.5096 50.0377 -3578.87 GPRESSURE: 2665 -4179 -23.6226 -28.0982 -27.0275 -4185.42 46.9136 -35.4016 47.4996 -3576.76 ENERGY: 2665 3139.7706 4003.0441 5602.4771 12.3055 -109028.6401 4704.4591 0.0000 0.0000 0.0000 -91566.5837 0.0000 -91566.5837 -91566.5837 0.0000 -3985.0596 -3980.3935 373612.4489 -3985.0596 -3980.3935 PRESSURE: 2666 -4192.19 -22.2653 -28.6212 -22.2653 -4191.75 48.4175 -28.6212 48.4175 -3596.85 GPRESSURE: 2666 -4178.85 -24.7512 -24.4462 -28.6698 -4181.68 47.6894 -33.8619 48.3102 -3593.07 ENERGY: 2666 3145.0827 4002.0598 5602.4204 12.4494 -109030.1782 4706.1182 0.0000 0.0000 0.0000 -91562.0476 0.0000 -91562.0476 -91562.0476 0.0000 -3993.5965 -3984.5369 373612.4489 -3993.5965 -3984.5369 LINE MINIMIZER BRACKET: DX 0.000483162 0.000966323 DU -0.61007 4.53615 DUDX -2960.51 853.465 8541.25 PRESSURE: 2667 -4186.5 -22.7237 -31.7931 -22.7237 -4189.64 50.226 -31.7931 50.226 -3577.35 GPRESSURE: 2667 -4179.02 -23.5125 -28.4543 -26.8651 -4185.8 46.8527 -35.544 47.4377 -3575.14 ENERGY: 2667 3139.5175 4003.2278 5602.4866 12.2965 -109028.4951 4704.3329 0.0000 0.0000 0.0000 -91566.6339 0.0000 -91566.6339 -91566.6339 0.0000 -3984.4976 -3979.9844 373612.4489 -3984.4976 -3979.9844 LINE MINIMIZER BRACKET: DX 0.000385728 9.74331e-05 DU -0.660188 0.0501182 DUDX -2960.51 83.0906 853.465 PRESSURE: 2668 -4186.41 -22.7358 -31.9188 -22.7358 -4189.67 50.2917 -31.9188 50.2917 -3576.74 GPRESSURE: 2668 -4179.02 -23.4689 -28.6086 -26.8005 -4185.93 46.8202 -35.6113 47.4049 -3574.47 ENERGY: 2668 3139.4316 4003.3048 5602.4905 12.2932 -109028.4231 4704.2850 0.0000 0.0000 0.0000 -91566.6180 0.0000 -91566.6180 -91566.6180 0.0000 -3984.2746 -3979.8065 373612.4489 -3984.2746 -3979.8065 LINE MINIMIZER BRACKET: DX 3.85728e-05 9.74331e-05 DU -0.0158692 0.0501182 DUDX -221.579 83.0906 853.465 PRESSURE: 2669 -4186.48 -22.7238 -31.8058 -22.7238 -4189.64 50.2341 -31.8058 50.2341 -3577.29 GPRESSURE: 2669 -4179.02 -23.5074 -28.4695 -26.8574 -4185.8 46.8505 -35.5507 47.4364 -3575.07 ENERGY: 2669 3139.5086 4003.2354 5602.4870 12.2962 -109028.4840 4704.3280 0.0000 0.0000 0.0000 -91566.6288 0.0000 -91566.6288 -91566.6288 0.0000 -3984.4709 -3979.9626 373612.4489 -3984.4709 -3979.9626 LINE MINIMIZER BRACKET: DX 3.85728e-06 9.74331e-05 DU -0.0050093 0.0501182 DUDX 52.6206 83.0906 853.465 PRESSURE: 2670 -4186.5 -22.7237 -31.7931 -22.7237 -4189.64 50.226 -31.7931 50.226 -3577.35 GPRESSURE: 2670 -4179.02 -23.5125 -28.4543 -26.8651 -4185.8 46.8527 -35.544 47.4377 -3575.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670 3139.5175 4003.2278 5602.4866 12.2965 -109028.4951 4704.3329 0.0000 0.0000 0.0000 -91566.6339 0.0000 -91566.6339 -91566.6339 0.0000 -3984.4976 -3979.9844 373612.4489 -3984.4976 -3979.9844 LINE MINIMIZER REDUCING GRADIENT FROM 7018.81 TO 7.01881 PRESSURE: 2671 -4189.96 -23.9261 -30.8701 -23.9261 -4192.68 52.0973 -30.8701 52.0973 -3582.12 GPRESSURE: 2671 -4179.59 -24.4838 -27.3481 -27.9162 -4188.58 48.7314 -35.4736 49.3489 -3577.87 ENERGY: 2671 3138.9562 4003.1732 5602.3860 12.2224 -109030.8080 4704.8979 0.0000 0.0000 0.0000 -91569.1722 0.0000 -91569.1722 -91569.1722 0.0000 -3988.2541 -3982.0118 373612.4489 -3988.2541 -3982.0118 PRESSURE: 2672 -4194.76 -24.9544 -29.9449 -24.9544 -4196.98 53.9466 -29.9449 53.9466 -3588.22 GPRESSURE: 2672 -4180.05 -25.3396 -26.2208 -28.8524 -4191.23 50.5633 -35.3795 51.2099 -3580.6 ENERGY: 2672 3139.4009 4003.4107 5602.3042 12.1712 -109033.0931 4705.6544 0.0000 0.0000 0.0000 -91570.1517 0.0000 -91570.1517 -91570.1517 0.0000 -3993.3200 -3983.9609 373612.4489 -3993.3200 -3983.9609 PRESSURE: 2673 -4208.67 -26.8525 -28.0265 -26.8525 -4209.62 57.704 -28.0265 57.704 -3604.22 GPRESSURE: 2673 -4180.96 -27.0955 -23.8329 -30.7649 -4196.43 54.1907 -35.0178 54.9184 -3585.87 ENERGY: 2673 3143.3154 4004.7617 5602.1973 12.1371 -109037.7315 4707.7761 0.0000 0.0000 0.0000 -91567.5439 0.0000 -91567.5439 -91567.5439 0.0000 -4007.5073 -3987.7540 373612.4489 -4007.5073 -3987.7540 LINE MINIMIZER BRACKET: DX 0.000463291 0.000926583 DU -0.9795 2.60783 DUDX -3792.9 -551.039 6005 PRESSURE: 2674 -4195.93 -25.159 -29.7819 -25.159 -4197.95 54.3218 -29.7819 54.3218 -3589.53 GPRESSURE: 2674 -4180.18 -25.5188 -26.0161 -29.0463 -4191.71 50.9291 -35.3754 51.5876 -3581.08 ENERGY: 2674 3139.6106 4003.4932 5602.2901 12.1637 -109033.5271 4705.8293 0.0000 0.0000 0.0000 -91570.1401 0.0000 -91570.1401 -91570.1401 0.0000 -3994.4695 -3984.3206 373612.4489 -3994.4695 -3984.3206 LINE MINIMIZER BRACKET: DX 0.000463291 9.26583e-05 DU -0.9795 0.0115879 DUDX -3792.9 -551.039 99.8882 PRESSURE: 2675 -4195.24 -25.0439 -29.8815 -25.0439 -4197.37 54.111 -29.8815 54.111 -3588.76 GPRESSURE: 2675 -4180.11 -25.4193 -26.14 -28.9364 -4191.43 50.7243 -35.3805 51.3755 -3580.81 ENERGY: 2675 3139.4815 4003.4429 5602.2984 12.1680 -109033.2783 4705.7247 0.0000 0.0000 0.0000 -91570.1628 0.0000 -91570.1628 -91570.1628 0.0000 -3993.7907 -3984.1169 373612.4489 -3993.7907 -3984.1169 LINE MINIMIZER BRACKET: DX 3.77595e-05 5.48988e-05 DU -0.0111107 0.0226986 DUDX -551.039 -285.876 99.8882 PRESSURE: 2676 -4195.36 -25.0697 -29.8654 -25.0697 -4197.48 54.1539 -29.8654 54.1539 -3588.9 GPRESSURE: 2676 -4180.11 -25.4409 -26.1194 -28.9613 -4191.48 50.7657 -35.3828 51.4189 -3580.85 ENERGY: 2676 3139.5067 4003.4529 5602.2967 12.1671 -109033.3189 4705.7459 0.0000 0.0000 0.0000 -91570.1497 0.0000 -91570.1497 -91570.1497 0.0000 -3993.9173 -3984.1483 373612.4489 -3993.9173 -3984.1483 LINE MINIMIZER BRACKET: DX 3.77595e-05 1.12208e-05 DU -0.0111107 0.0131244 DUDX -551.039 -285.876 -206.972 PRESSURE: 2677 -4195.24 -25.0439 -29.8815 -25.0439 -4197.37 54.111 -29.8815 54.111 -3588.76 GPRESSURE: 2677 -4180.11 -25.4193 -26.14 -28.9364 -4191.43 50.7243 -35.3805 51.3755 -3580.81 ENERGY: 2677 3139.4815 4003.4429 5602.2984 12.1680 -109033.2783 4705.7247 0.0000 0.0000 0.0000 -91570.1628 0.0000 -91570.1628 -91570.1628 0.0000 -3993.7907 -3984.1169 373612.4489 -3993.7907 -3984.1169 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 7505.34 TO 7.50534 PRESSURE: 2678 -4174.54 -16.8435 -41.8363 -16.8435 -4173.77 53.5751 -41.8363 53.5751 -3504.24 GPRESSURE: 2678 -4173.31 -16.1887 -33.8651 -18.8976 -4175.94 43.0103 -37.5461 45.5372 -3510.4 ENERGY: 2678 3190.8912 4018.9457 5601.7397 12.2714 -109045.0490 4703.1752 0.0000 0.0000 0.0000 -91518.0258 0.0000 -91518.0258 -91518.0258 0.0000 -3950.8497 -3953.2208 373612.4489 -3950.8497 -3953.2208 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 52.1371 DUDX -7505.34 -7505.34 32946.9 PRESSURE: 2679 -4189.72 -23.3775 -32.1904 -23.3775 -4191.38 54.1511 -32.1904 54.1511 -3571.19 GPRESSURE: 2679 -4177.89 -23.6214 -27.6757 -26.9895 -4187.78 49.3925 -35.8922 50.3843 -3566.6 ENERGY: 2679 3139.1200 4004.0571 5602.1279 12.0691 -109035.4500 4705.0769 0.0000 0.0000 0.0000 -91572.9990 0.0000 -91572.9990 -91572.9990 0.0000 -3984.0961 -3977.4228 373612.4489 -3984.0961 -3977.4228 LINE MINIMIZER BRACKET: DX 0.000759655 0.00333635 DU -2.83613 54.9732 DUDX -7505.34 -4.82072 32946.9 LINE MINIMIZER REDUCING GRADIENT FROM 6575.62 TO 6.57562 PRESSURE: 2680 -4188.35 -21.7115 -31.8201 -21.7115 -4192.56 53.5383 -31.8201 53.5383 -3576.03 GPRESSURE: 2680 -4179.66 -21.6827 -27.7057 -24.8558 -4190.28 49.4896 -34.4411 50.4282 -3572.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2680 3137.7763 4005.9568 5602.0827 12.0346 -109038.1384 4704.4776 0.0000 0.0000 0.0000 -91575.8104 0.0000 -91575.8104 -91575.8104 0.0000 -3985.6456 -3980.6969 373612.4489 -3985.6456 -3980.6969 PRESSURE: 2681 -4187.18 -20.0839 -31.4195 -20.0839 -4193.95 52.8936 -31.4195 52.8936 -3581.17 GPRESSURE: 2681 -4181.41 -19.7712 -27.7077 -22.7498 -4192.78 49.5495 -32.959 50.4389 -3577.78 ENERGY: 2681 3137.3476 4008.2887 5602.0569 12.0414 -109040.7736 4703.9334 0.0000 0.0000 0.0000 -91577.1056 0.0000 -91577.1056 -91577.1056 0.0000 -3987.4339 -3983.9904 373612.4489 -3987.4339 -3983.9904 PRESSURE: 2682 -4185.76 -16.8533 -30.57 -16.8533 -4197.8 51.6917 -30.57 51.6917 -3592.44 GPRESSURE: 2682 -4185.19 -15.9507 -27.6695 -18.5374 -4198.15 49.743 -29.9448 50.5426 -3589.38 ENERGY: 2682 3139.2348 4014.2493 5602.0645 12.1797 -109046.1474 4703.0103 0.0000 0.0000 0.0000 -91575.4088 0.0000 -91575.4088 -91575.4088 0.0000 -3991.9990 -3990.9074 373612.4489 -3991.9990 -3990.9074 LINE MINIMIZER BRACKET: DX 0.000537622 0.00107524 DU -1.29511 1.69676 DUDX -3853.33 -1130.59 4316.28 PRESSURE: 2683 -4186.8 -19.4038 -31.251 -19.4038 -4194.68 52.6517 -31.251 52.6517 -3583.43 GPRESSURE: 2683 -4182.19 -18.9694 -27.7086 -21.8681 -4193.89 49.6007 -32.3391 50.4696 -3580.18 ENERGY: 2683 3137.4393 4009.3899 5602.0520 12.0565 -109041.9056 4703.7226 0.0000 0.0000 0.0000 -91577.2453 0.0000 -91577.2453 -91577.2453 0.0000 -3988.3004 -3985.4200 373612.4489 -3988.3004 -3985.4200 LINE MINIMIZER BRACKET: DX 0.000224406 0.000850839 DU -0.13975 1.83651 DUDX -1130.59 6.04218 4316.28 LINE MINIMIZER REDUCING GRADIENT FROM 8762.96 TO 8.76296 PRESSURE: 2684 -4182.04 -20.4914 -32.8668 -20.4914 -4191.37 52.2161 -32.8668 52.2161 -3580.83 GPRESSURE: 2684 -4181.57 -20.6573 -30.6755 -23.6434 -4192.7 50.3984 -33.822 51.0295 -3580.23 ENERGY: 2684 3136.0068 4011.4980 5602.0812 12.0434 -109045.2493 4703.2734 0.0000 0.0000 0.0000 -91580.3465 0.0000 -91580.3465 -91580.3465 0.0000 -3984.7465 -3984.8326 373612.4489 -3984.7465 -3984.8326 PRESSURE: 2685 -4177.53 -21.5179 -34.4644 -21.5179 -4188.36 51.7892 -34.4644 51.7892 -3578.48 GPRESSURE: 2685 -4180.91 -22.2894 -33.6284 -25.3628 -4191.49 51.1937 -35.2899 51.5923 -3580.23 ENERGY: 2685 3135.2211 4013.8864 5602.1246 12.0479 -109048.5672 4702.9114 0.0000 0.0000 0.0000 -91582.3758 0.0000 -91582.3758 -91582.3758 0.0000 -3981.4552 -3984.2119 373612.4489 -3981.4552 -3984.2119 PRESSURE: 2686 -4169.45 -23.606 -37.6046 -23.606 -4183.14 50.9125 -37.6046 50.9125 -3574.57 GPRESSURE: 2686 -4179.64 -25.6114 -39.4974 -28.8498 -4188.99 52.7443 -38.1892 52.6793 -3580.16 ENERGY: 2686 3135.5910 4019.5036 5602.2530 12.1099 -109055.1791 4702.4484 0.0000 0.0000 0.0000 -91583.2731 0.0000 -91583.2731 -91583.2731 0.0000 -3975.7165 -3982.9296 373612.4489 -3975.7165 -3982.9296 PRESSURE: 2687 -4157.07 -27.65 -43.5338 -27.65 -4176.3 49.2863 -43.5338 49.2863 -3570.03 GPRESSURE: 2687 -4177.36 -32.1978 -50.9413 -35.745 -4183.95 55.8812 -43.6969 54.9066 -3579.82 ENERGY: 2687 3144.1062 4034.1006 5602.6659 12.4455 -109068.4766 4702.5585 0.0000 0.0000 0.0000 -91572.5999 0.0000 -91572.5999 -91572.5999 0.0000 -3967.7975 -3980.3782 373612.4489 -3967.7975 -3980.3782 LINE MINIMIZER BRACKET: DX 0.000824355 0.00164871 DU -0.897346 10.6732 DUDX -3674.43 1411.11 11576.5 PRESSURE: 2688 -4171.61 -22.9972 -36.7244 -22.9972 -4184.48 51.1594 -36.7244 51.1594 -3575.57 GPRESSURE: 2688 -4180 -24.6517 -37.8451 -27.8443 -4189.69 52.3105 -37.3737 52.3743 -3580.19 ENERGY: 2688 3135.2243 4017.8046 5602.2113 12.0852 -109053.3121 4702.5440 0.0000 0.0000 0.0000 -91583.4427 0.0000 -91583.4427 -91583.4427 0.0000 -3977.2181 -3983.2927 373612.4489 -3977.2181 -3983.2927 LINE MINIMIZER BRACKET: DX 0.000591671 0.000232684 DU -1.06697 0.169619 DUDX -3674.43 -24.0471 1411.11 PRESSURE: 2689 -4171.38 -23.0583 -36.8107 -23.0583 -4184.35 51.1366 -36.8107 51.1366 -3575.46 GPRESSURE: 2689 -4179.95 -24.7474 -38.0087 -27.9449 -4189.62 52.3562 -37.4539 52.4066 -3580.19 ENERGY: 2689 3135.2517 4017.9705 5602.2153 12.0874 -109053.4955 4702.5332 0.0000 0.0000 0.0000 -91583.4375 0.0000 -91583.4375 -91583.4375 0.0000 -3977.0604 -3983.2532 373612.4489 -3977.0604 -3983.2532 LINE MINIMIZER BRACKET: DX 0.000591671 2.32684e-05 DU -1.06697 0.00521829 DUDX -3674.43 -24.0471 119.466 PRESSURE: 2690 -4171.59 -23.0032 -36.7332 -23.0032 -4184.47 51.1571 -36.7332 51.1571 -3575.56 GPRESSURE: 2690 -4180 -24.6612 -37.8616 -27.8542 -4189.68 52.315 -37.3817 52.3775 -3580.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2690 3135.2270 4017.8211 5602.2117 12.0854 -109053.3308 4702.5429 0.0000 0.0000 0.0000 -91583.4427 0.0000 -91583.4427 -91583.4427 0.0000 -3977.2027 -3983.2891 373612.4489 -3977.2027 -3983.2891 LINE MINIMIZER BRACKET: DX 0.000591671 2.32684e-06 DU -1.06697 3.18601e-06 DUDX -3674.43 -24.0471 -9.69437 PRESSURE: 2691 -4171.61 -22.9972 -36.7244 -22.9972 -4184.48 51.1594 -36.7244 51.1594 -3575.57 GPRESSURE: 2691 -4180 -24.6517 -37.8451 -27.8443 -4189.69 52.3105 -37.3737 52.3743 -3580.19 ENERGY: 2691 3135.2243 4017.8046 5602.2113 12.0852 -109053.3121 4702.5440 0.0000 0.0000 0.0000 -91583.4427 0.0000 -91583.4427 -91583.4427 0.0000 -3977.2181 -3983.2927 373612.4489 -3977.2181 -3983.2927 LINE MINIMIZER REDUCING GRADIENT FROM 11463.1 TO 11.4631 PRESSURE: 2692 -4175.21 -23.1488 -35.0379 -23.1488 -4186.56 49.2465 -35.0379 49.2465 -3568.24 GPRESSURE: 2692 -4190.33 -23.1871 -37.2381 -25.771 -4195.56 50.3799 -34.2992 51.1105 -3579.03 ENERGY: 2692 3133.8510 4020.7708 5602.1742 12.0260 -109059.5137 4701.7067 0.0000 0.0000 0.0000 -91588.9851 0.0000 -91588.9851 -91588.9851 0.0000 -3976.6713 -3988.3058 373612.4489 -3976.6713 -3988.3058 PRESSURE: 2693 -4180.46 -23.2255 -33.2191 -23.2255 -4190.38 47.4025 -33.2191 47.4025 -3562.52 GPRESSURE: 2693 -4200.71 -21.6082 -36.4899 -23.5782 -4201.48 48.4974 -31.0817 49.8858 -3577.9 ENERGY: 2693 3136.0164 4024.9081 5602.1816 12.0255 -109065.7650 4701.3452 0.0000 0.0000 0.0000 -91589.2882 0.0000 -91589.2882 -91589.2882 0.0000 -3977.7843 -3993.3628 373612.4489 -3977.7843 -3993.3628 PRESSURE: 2694 -4195.54 -23.6306 -29.1716 -23.6306 -4202.94 43.8864 -29.1716 43.8864 -3555.69 GPRESSURE: 2694 -4221.25 -18.5574 -34.5361 -19.2891 -4213.17 44.8714 -24.2211 47.5374 -3575.61 ENERGY: 2694 3150.9832 4036.6922 5602.3301 12.2004 -109078.1471 4702.0345 0.0000 0.0000 0.0000 -91573.9066 0.0000 -91573.9066 -91573.9066 0.0000 -3984.7240 -4003.3418 373612.4489 -3984.7240 -4003.3418 LINE MINIMIZER BRACKET: DX 0.000716073 0.00143215 DU -0.303107 15.3816 DUDX -4060.49 3340.35 18150 PRESSURE: 2695 -4177.94 -23.1749 -34.0418 -23.1749 -4188.49 48.1836 -34.0418 48.1836 -3564.88 GPRESSURE: 2695 -4196.12 -22.2986 -36.8387 -24.5429 -4198.87 49.2981 -32.5253 50.3955 -3578.41 ENERGY: 2695 3134.6185 4022.9276 5602.1728 12.0185 -109063.0036 4701.4472 0.0000 0.0000 0.0000 -91589.8190 0.0000 -91589.8190 -91589.8190 0.0000 -3977.1048 -3991.1335 373612.4489 -3977.1048 -3991.1335 LINE MINIMIZER BRACKET: DX 0.000398304 0.000317769 DU -0.83394 0.530832 DUDX -4060.49 56.1314 3340.35 PRESSURE: 2696 -4177.66 -23.1716 -34.157 -23.1716 -4188.27 48.2836 -34.157 48.2836 -3565.18 GPRESSURE: 2696 -4195.54 -22.3877 -36.8944 -24.6654 -4198.53 49.3998 -32.718 50.4614 -3578.46 ENERGY: 2696 3134.4924 4022.6956 5602.1723 12.0184 -109062.6526 4701.4665 0.0000 0.0000 0.0000 -91589.8074 0.0000 -91589.8074 -91589.8074 0.0000 -3977.0371 -3990.8480 373612.4489 -3977.0371 -3990.8480 LINE MINIMIZER BRACKET: DX 3.98304e-05 0.000317769 DU -0.0116909 0.530832 DUDX -355.514 56.1314 3340.35 PRESSURE: 2697 -4177.92 -23.1748 -34.052 -23.1748 -4188.47 48.1947 -34.052 48.1947 -3564.91 GPRESSURE: 2697 -4196.06 -22.3078 -36.843 -24.5554 -4198.84 49.3091 -32.543 50.4032 -3578.42 ENERGY: 2697 3134.6054 4022.9043 5602.1727 12.0185 -109062.9696 4701.4491 0.0000 0.0000 0.0000 -91589.8198 0.0000 -91589.8198 -91589.8198 0.0000 -3977.0991 -3991.1063 373612.4489 -3977.0991 -3991.1063 LINE MINIMIZER BRACKET: DX 3.58474e-05 3.98304e-06 DU -0.0124319 0.000740976 DUDX -355.514 14.9629 56.1314 PRESSURE: 2698 -4177.88 -23.1735 -34.0686 -23.1735 -4188.45 48.2011 -34.0686 48.2011 -3564.93 GPRESSURE: 2698 -4196 -22.3148 -36.8542 -24.5657 -4198.81 49.3157 -32.5667 50.4065 -3578.41 ENERGY: 2698 3134.5937 4022.8833 5602.1727 12.0185 -109062.9313 4701.4507 0.0000 0.0000 0.0000 -91589.8125 0.0000 -91589.8125 -91589.8125 0.0000 -3977.0857 -3991.0736 373612.4489 -3977.0857 -3991.0736 LINE MINIMIZER BRACKET: DX 3.58474e-06 3.98304e-06 DU -0.00731411 0.000740976 DUDX -22.0887 14.9629 56.1314 PRESSURE: 2699 -4177.91 -23.1747 -34.0529 -23.1747 -4188.47 48.1956 -34.0529 48.1956 -3564.91 GPRESSURE: 2699 -4196.06 -22.3085 -36.8434 -24.5565 -4198.84 49.31 -32.5446 50.4038 -3578.42 ENERGY: 2699 3134.6042 4022.9022 5602.1727 12.0185 -109062.9665 4701.4492 0.0000 0.0000 0.0000 -91589.8198 0.0000 -91589.8198 -91589.8198 0.0000 -3977.0985 -3991.1038 373612.4489 -3977.0985 -3991.1038 LINE MINIMIZER BRACKET: DX 3.58474e-07 3.98304e-06 DU -7.30225e-06 0.000740976 DUDX 11.2579 14.9629 56.1314 PRESSURE: 2700 -4177.92 -23.1748 -34.052 -23.1748 -4188.47 48.1947 -34.052 48.1947 -3564.91 GPRESSURE: 2700 -4196.06 -22.3078 -36.843 -24.5554 -4198.84 49.3091 -32.543 50.4032 -3578.42 TIMING: 2700 CPU: 439.976, 0.16528/step Wall: 439.976, 0.16528/step, 0.0596845 hours remaining, 2588.117188 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 3134.6054 4022.9043 5602.1727 12.0185 -109062.9696 4701.4491 0.0000 0.0000 0.0000 -91589.8198 0.0000 -91589.8198 -91589.8198 0.0000 -3977.0991 -3991.1063 373612.4489 -3977.0991 -3991.1063 LINE MINIMIZER REDUCING GRADIENT FROM 11811.9 TO 11.8119 PRESSURE: 2701 -4171.96 -27.0571 -36.6483 -27.0571 -4182.82 48.612 -36.6483 48.612 -3574.8 GPRESSURE: 2701 -4193.23 -25.7481 -38.5017 -27.3198 -4194.73 51.1596 -33.3712 52.3141 -3586.52 ENERGY: 2701 3133.2290 4022.1058 5601.9568 12.0925 -109066.1634 4701.4554 0.0000 0.0000 0.0000 -91595.3240 0.0000 -91595.3240 -91595.3240 0.0000 -3976.5284 -3991.4955 373612.4489 -3976.5284 -3991.4955 PRESSURE: 2702 -4167.56 -30.8339 -39.1098 -30.8339 -4178.91 48.9596 -39.1098 48.9596 -3586.33 GPRESSURE: 2702 -4190.28 -29.0402 -40.0394 -29.9448 -4190.61 52.9563 -34.0826 54.1606 -3594.64 ENERGY: 2702 3135.3905 4022.2976 5601.8122 12.3529 -109069.3488 4701.9581 0.0000 0.0000 0.0000 -91595.5375 0.0000 -91595.5375 -91595.5375 0.0000 -3977.6005 -3991.8434 373612.4489 -3977.6005 -3991.8434 PRESSURE: 2703 -4163.46 -38.3006 -43.7989 -38.3006 -4176.33 49.341 -43.7989 49.341 -3614.41 GPRESSURE: 2703 -4184.02 -35.4254 -42.9001 -34.9875 -4182.33 56.2927 -35.3307 57.588 -3611.06 ENERGY: 2703 3150.3464 4025.6579 5601.7424 13.4285 -109075.7396 4704.4373 0.0000 0.0000 0.0000 -91580.1271 0.0000 -91580.1271 -91580.1271 0.0000 -3984.7361 -3992.4705 373612.4489 -3984.7361 -3992.4705 LINE MINIMIZER BRACKET: DX 0.000689178 0.00137836 DU -0.213498 15.4103 DUDX -4137.06 3539.73 18912.6 PRESSURE: 2704 -4169.39 -29.1029 -37.9987 -29.1029 -4180.47 48.8133 -37.9987 48.8133 -3580.78 GPRESSURE: 2704 -4191.65 -27.5397 -39.3527 -28.7473 -4192.49 52.1422 -33.7733 53.3247 -3590.86 ENERGY: 2704 3133.9572 4022.0863 5601.8697 12.2101 -109067.8618 4701.6656 0.0000 0.0000 0.0000 -91596.0729 0.0000 -91596.0729 -91596.0729 0.0000 -3976.8791 -3991.6640 373612.4489 -3976.8791 -3991.6640 LINE MINIMIZER BRACKET: DX 0.00037232 0.000316859 DU -0.748976 0.535479 DUDX -4137.06 9.62086 3539.73 LINE MINIMIZER REDUCING GRADIENT FROM 10293.2 TO 10.2932 PRESSURE: 2705 -4177.2 -25.6206 -36.6164 -25.6206 -4185.12 49.2249 -36.6164 49.2249 -3573.72 GPRESSURE: 2705 -4194.08 -25.1293 -38.2157 -27.0266 -4194.91 52.2235 -32.5866 52.9885 -3582.81 ENERGY: 2705 3134.0080 4017.9858 5601.6752 12.3597 -109069.0243 4701.9274 0.0000 0.0000 0.0000 -91601.0681 0.0000 -91601.0681 -91601.0681 0.0000 -3978.6824 -3990.5978 373612.4489 -3978.6824 -3990.5978 PRESSURE: 2706 -4186.3 -22.2192 -35.2057 -22.2192 -4191.1 49.6555 -35.2057 49.6555 -3568.03 GPRESSURE: 2706 -4196.5 -22.7545 -37.0757 -25.3419 -4197.28 52.3206 -31.4047 52.6629 -3574.82 ENERGY: 2706 3136.9688 4014.9468 5601.5271 12.6074 -109070.1662 4702.5546 0.0000 0.0000 0.0000 -91601.5616 0.0000 -91601.5616 -91601.5616 0.0000 -3981.8097 -3989.5364 373612.4489 -3981.8097 -3989.5364 PRESSURE: 2707 -4208.35 -15.5242 -32.4351 -15.5242 -4207.15 50.7746 -32.4351 50.7746 -3560.89 GPRESSURE: 2707 -4201.29 -17.9484 -34.9173 -21.9185 -4201.99 52.7664 -29.1725 52.259 -3559.24 ENERGY: 2707 3151.6267 4012.0582 5601.3711 13.3951 -109072.4686 4704.8958 0.0000 0.0000 0.0000 -91589.1217 0.0000 -91589.1217 -91589.1217 0.0000 -3992.1280 -3987.5105 373612.4489 -3992.1280 -3987.5105 LINE MINIMIZER BRACKET: DX 0.000697149 0.0013943 DU -0.493484 12.4399 DUDX -3871.68 2549.15 15399 PRESSURE: 2708 -4182.6 -23.5403 -35.7546 -23.5403 -4188.6 49.458 -35.7546 49.458 -3570.1 GPRESSURE: 2708 -4195.58 -23.6783 -37.5147 -25.9961 -4196.35 52.2538 -31.8609 52.7617 -3577.94 ENERGY: 2708 3135.4636 4016.0096 5601.5795 12.4988 -109069.7274 4702.2658 0.0000 0.0000 0.0000 -91601.9101 0.0000 -91601.9101 -91601.9101 0.0000 -3980.4339 -3989.9568 373612.4489 -3980.4339 -3989.9568 LINE MINIMIZER BRACKET: DX 0.000424332 0.000272817 DU -0.842044 0.34856 DUDX -3871.68 36.4067 2549.15 PRESSURE: 2709 -4182.03 -23.75 -35.8505 -23.75 -4188.23 49.4348 -35.8505 49.4348 -3570.45 GPRESSURE: 2709 -4195.42 -23.8251 -37.5945 -26.101 -4196.2 52.2509 -31.9431 52.7841 -3578.44 ENERGY: 2709 3135.2695 4016.1895 5601.5883 12.4833 -109069.6564 4702.2259 0.0000 0.0000 0.0000 -91601.9000 0.0000 -91601.9000 -91601.9000 0.0000 -3980.2357 -3990.0199 373612.4489 -3980.2357 -3990.0199 LINE MINIMIZER BRACKET: DX 4.24332e-05 0.000272817 DU -0.0101365 0.34856 DUDX -354.378 36.4067 2549.15 PRESSURE: 2710 -4182.54 -23.5601 -35.7654 -23.5601 -4188.56 49.4542 -35.7654 49.4542 -3570.13 GPRESSURE: 2710 -4195.55 -23.6917 -37.5239 -26.0052 -4196.34 52.252 -31.8702 52.7624 -3577.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2710 3135.4437 4016.0274 5601.5804 12.4972 -109069.7166 4702.2617 0.0000 0.0000 0.0000 -91601.9062 0.0000 -91601.9062 -91601.9062 0.0000 -3980.4100 -3989.9593 373612.4489 -3980.4100 -3989.9593 LINE MINIMIZER BRACKET: DX 4.24332e-06 0.000272817 DU -0.00396133 0.34856 DUDX -2.67837 36.4067 2549.15 LINE MINIMIZER REDUCING GRADIENT FROM 9353.17 TO 9.35317 PRESSURE: 2711 -4193 -23.7437 -32.5644 -23.7437 -4191.41 50.271 -32.5644 50.271 -3579.49 GPRESSURE: 2711 -4193.75 -23.4595 -35.4058 -25.5672 -4193.48 49.8199 -30.0479 50.9522 -3581.24 ENERGY: 2711 3136.7010 4010.9100 5601.5462 12.4344 -109070.6986 4702.8379 0.0000 0.0000 0.0000 -91606.2691 0.0000 -91606.2691 -91606.2691 0.0000 -3987.9682 -3989.4906 373612.4489 -3987.9682 -3989.4906 PRESSURE: 2712 -4204.63 -23.8843 -29.2854 -23.8843 -4195.31 51.0909 -29.2854 51.0909 -3589.97 GPRESSURE: 2712 -4192 -23.1584 -33.1999 -25.0556 -4190.52 47.4059 -28.1318 49.1643 -3584.52 ENERGY: 2712 3140.6621 4006.7741 5601.5589 12.4274 -109071.6544 4703.6865 0.0000 0.0000 0.0000 -91606.5454 0.0000 -91606.5454 -91606.5454 0.0000 -3996.6373 -3989.0148 373612.4489 -3996.6373 -3989.0148 PRESSURE: 2713 -4231.53 -24.1521 -22.6914 -24.1521 -4206.67 52.6338 -22.6914 52.6338 -3614.27 GPRESSURE: 2713 -4188.74 -22.4586 -28.6943 -23.9272 -4184.73 42.5372 -24.2128 45.5556 -3591.19 ENERGY: 2713 3156.6945 4001.4494 5601.7228 12.5811 -109073.6604 4706.1958 0.0000 0.0000 0.0000 -91595.0167 0.0000 -91595.0167 -91595.0167 0.0000 -4017.4911 -3988.2192 373612.4489 -4017.4911 -3988.2192 LINE MINIMIZER BRACKET: DX 0.000680108 0.00136022 DU -0.27631 11.5287 DUDX -3396.53 2557.18 14462 PRESSURE: 2714 -4199.47 -23.8156 -30.7178 -23.8156 -4193.5 50.7631 -30.7178 50.7631 -3585.3 GPRESSURE: 2714 -4192.75 -23.2829 -34.1731 -25.2719 -4191.81 48.4721 -28.9773 49.959 -3583.09 ENERGY: 2714 3138.6215 4008.4381 5601.5477 12.4235 -109071.2402 4703.2871 0.0000 0.0000 0.0000 -91606.9223 0.0000 -91606.9223 -91606.9223 0.0000 -3992.7555 -3989.2164 373612.4489 -3992.7555 -3989.2164 LINE MINIMIZER BRACKET: DX 0.000386674 0.000293434 DU -0.653222 0.376912 DUDX -3396.53 -11.3866 2557.18 PRESSURE: 2715 -4199.98 -23.8236 -30.5759 -23.8236 -4193.68 50.7936 -30.5759 50.7936 -3585.75 GPRESSURE: 2715 -4192.69 -23.2719 -34.0774 -25.2511 -4191.69 48.364 -28.894 49.8771 -3583.23 ENERGY: 2715 3138.8029 4008.2635 5601.5484 12.4235 -109071.2861 4703.3248 0.0000 0.0000 0.0000 -91606.9231 0.0000 -91606.9231 -91606.9231 0.0000 -3993.1387 -3989.2007 373612.4489 -3993.1387 -3989.2007 LINE MINIMIZER BRACKET: DX 2.93434e-05 0.000264091 DU -0.000722201 0.377634 DUDX -11.3866 245.54 2557.18 PRESSURE: 2716 -4199.74 -23.8147 -30.6392 -23.8147 -4193.59 50.7824 -30.6392 50.7824 -3585.55 GPRESSURE: 2716 -4192.71 -23.2716 -34.1197 -25.2553 -4191.74 48.4157 -28.9308 49.9172 -3583.16 ENERGY: 2716 3138.7198 4008.3426 5601.5481 12.4235 -109071.2625 4703.3076 0.0000 0.0000 0.0000 -91606.9209 0.0000 -91606.9209 -91606.9209 0.0000 -3992.9615 -3989.2052 373612.4489 -3992.9615 -3989.2052 LINE MINIMIZER BRACKET: DX 1.33351e-05 0.000264091 DU -0.00214097 0.377634 DUDX 128.792 245.54 2557.18 PRESSURE: 2717 -4199.98 -23.8236 -30.5759 -23.8236 -4193.68 50.7936 -30.5759 50.7936 -3585.75 GPRESSURE: 2717 -4192.69 -23.2719 -34.0774 -25.2511 -4191.69 48.364 -28.894 49.8771 -3583.23 ENERGY: 2717 3138.8029 4008.2635 5601.5484 12.4235 -109071.2861 4703.3248 0.0000 0.0000 0.0000 -91606.9231 0.0000 -91606.9231 -91606.9231 0.0000 -3993.1387 -3989.2007 373612.4489 -3993.1387 -3989.2007 LINE MINIMIZER REDUCING GRADIENT FROM 8198.34 TO 8.19834 PRESSURE: 2718 -4202.06 -23.5247 -32.0819 -23.5247 -4202.89 50.273 -32.0819 50.273 -3593.25 GPRESSURE: 2718 -4188.13 -23.4758 -34.733 -25.3491 -4195.41 48.7936 -30.6261 51.3991 -3586.61 ENERGY: 2718 3140.8350 4003.6327 5601.5474 12.2491 -109072.8978 4703.7817 0.0000 0.0000 0.0000 -91610.8519 0.0000 -91610.8519 -91610.8519 0.0000 -3999.4009 -3990.0514 373612.4489 -3999.4009 -3990.0514 PRESSURE: 2719 -4205.12 -23.2247 -33.61 -23.2247 -4213.03 49.7331 -33.61 49.7331 -3601.58 GPRESSURE: 2719 -4183.65 -23.6232 -35.4105 -25.3986 -4199.13 49.2294 -32.3775 52.9337 -3589.97 ENERGY: 2719 3144.9000 3999.8377 5601.5967 12.1786 -109074.4696 4704.4659 0.0000 0.0000 0.0000 -91611.4907 0.0000 -91611.4907 -91611.4907 0.0000 -4006.5784 -3990.9162 373612.4489 -4006.5784 -3990.9162 PRESSURE: 2720 -4214.14 -22.7109 -36.5518 -22.7109 -4236.45 48.2815 -36.5518 48.2815 -3621.04 GPRESSURE: 2720 -4174.84 -23.8507 -36.6473 -25.428 -4206.93 49.8096 -35.7641 55.7185 -3596.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2720 3159.1341 3994.7538 5601.8464 12.3509 -109077.6838 4706.5128 0.0000 0.0000 0.0000 -91603.0858 0.0000 -91603.0858 -91603.0858 0.0000 -4023.8808 -3992.8836 373612.4489 -4023.8808 -3992.8836 LINE MINIMIZER BRACKET: DX 0.000672156 0.00134431 DU -0.638765 8.40493 DUDX -3371.98 1454.22 11111.3 PRESSURE: 2721 -4204.1 -23.3123 -33.1514 -23.3123 -4209.83 49.9003 -33.1514 49.9003 -3599 GPRESSURE: 2721 -4185 -23.5817 -35.2068 -25.3843 -4197.97 49.0979 -31.8512 52.4723 -3588.98 ENERGY: 2721 3143.4563 4000.8972 5601.5764 12.1890 -109073.9993 4704.2351 0.0000 0.0000 0.0000 -91611.6454 0.0000 -91611.6454 -91611.6454 0.0000 -4004.3121 -3990.6534 373612.4489 -4004.3121 -3990.6534 LINE MINIMIZER BRACKET: DX 0.000468902 0.000203253 DU -0.793457 0.154692 DUDX -3371.98 -5.20771 1454.22 LINE MINIMIZER REDUCING GRADIENT FROM 7478.09 TO 7.47809 PRESSURE: 2722 -4212.13 -25.0853 -30.9738 -25.0853 -4209.33 48.0419 -30.9738 48.0419 -3595.37 GPRESSURE: 2722 -4192.07 -24.2897 -31.8671 -26.8003 -4196.51 47.0656 -29.8979 51.2041 -3585.55 ENERGY: 2722 3143.5712 3998.6535 5601.5036 12.0849 -109075.6847 4704.9042 0.0000 0.0000 0.0000 -91614.9673 0.0000 -91614.9673 -91614.9673 0.0000 -4005.6116 -3991.3749 373612.4489 -4005.6116 -3991.3749 PRESSURE: 2723 -4221.21 -26.9505 -28.711 -26.9505 -4209.75 46.1201 -28.711 46.1201 -3592.71 GPRESSURE: 2723 -4199.33 -25.0378 -28.4681 -28.2502 -4195.13 44.9909 -27.8925 49.8924 -3582.27 ENERGY: 2723 3145.8153 3997.2548 5601.4729 12.0548 -109077.4359 4705.7734 0.0000 0.0000 0.0000 -91615.0646 0.0000 -91615.0646 -91615.0646 0.0000 -4007.8878 -3992.2431 373612.4489 -4007.8878 -3992.2431 PRESSURE: 2724 -4242.2 -30.9532 -23.9194 -30.9532 -4213.35 42.1031 -23.9194 42.1031 -3589.85 GPRESSURE: 2724 -4214.17 -26.6397 -21.4871 -31.241 -4192.66 40.7315 -23.6982 47.1575 -3575.72 ENERGY: 2724 3156.6853 3997.0014 5601.5389 12.2176 -109080.9084 4708.1116 0.0000 0.0000 0.0000 -91605.3537 0.0000 -91605.3537 -91605.3537 0.0000 -4015.1347 -3994.1859 373612.4489 -4015.1347 -3994.1859 LINE MINIMIZER BRACKET: DX 0.000667491 0.00133498 DU -0.0972783 9.71094 DUDX -2558.99 2360.37 12204.6 PRESSURE: 2725 -4216.84 -26.0595 -29.7877 -26.0595 -4209.44 47.0177 -29.7877 47.0177 -3593.88 GPRESSURE: 2725 -4195.92 -24.6798 -30.0766 -27.5617 -4195.76 45.9571 -28.8436 50.5018 -3583.83 ENERGY: 2725 3144.4934 3997.8081 5601.4821 12.0598 -109076.6255 4705.3392 0.0000 0.0000 0.0000 -91615.4430 0.0000 -91615.4430 -91615.4430 0.0000 -4006.7174 -3991.8387 373612.4489 -4006.7174 -3991.8387 LINE MINIMIZER BRACKET: DX 0.000353154 0.000314337 DU -0.475726 0.378448 DUDX -2558.99 43.6619 2360.37 PRESSURE: 2726 -4216.36 -25.9582 -29.9066 -25.9582 -4209.43 47.1211 -29.9066 47.1211 -3594 GPRESSURE: 2726 -4195.54 -24.637 -30.2554 -27.482 -4195.85 46.0683 -28.9494 50.573 -3583.99 ENERGY: 2726 3144.3743 3997.8820 5601.4837 12.0613 -109076.5320 4705.2931 0.0000 0.0000 0.0000 -91615.4375 0.0000 -91615.4375 -91615.4375 0.0000 -4006.5959 -3991.7914 373612.4489 -4006.5959 -3991.7914 LINE MINIMIZER BRACKET: DX 3.53154e-05 0.000314337 DU -0.0055248 0.378448 DUDX -216.585 43.6619 2360.37 PRESSURE: 2727 -4216.78 -26.048 -29.8006 -26.048 -4209.44 47.0295 -29.8006 47.0295 -3593.89 GPRESSURE: 2727 -4195.88 -24.6746 -30.0962 -27.5524 -4195.77 45.9696 -28.8551 50.5099 -3583.85 ENERGY: 2727 3144.4801 3997.8160 5601.4822 12.0599 -109076.6144 4705.3341 0.0000 0.0000 0.0000 -91615.4420 0.0000 -91615.4420 -91615.4420 0.0000 -4006.7031 -3991.8327 373612.4489 -4006.7031 -3991.8327 LINE MINIMIZER BRACKET: DX 3.85284e-06 0.000314337 DU -0.00103969 0.378448 DUDX 15.2684 43.6619 2360.37 PRESSURE: 2728 -4216.84 -26.0595 -29.7877 -26.0595 -4209.44 47.0177 -29.7877 47.0177 -3593.88 GPRESSURE: 2728 -4195.92 -24.6798 -30.0766 -27.5617 -4195.76 45.9571 -28.8436 50.5018 -3583.83 ENERGY: 2728 3144.4934 3997.8081 5601.4821 12.0598 -109076.6255 4705.3392 0.0000 0.0000 0.0000 -91615.4430 0.0000 -91615.4430 -91615.4430 0.0000 -4006.7174 -3991.8387 373612.4489 -4006.7174 -3991.8387 LINE MINIMIZER REDUCING GRADIENT FROM 6819.5 TO 6.8195 PRESSURE: 2729 -4209.59 -24.5297 -29.7538 -24.5297 -4207.03 47.8469 -29.7538 47.8469 -3598.9 GPRESSURE: 2729 -4192.63 -23.6964 -30.3629 -27.3382 -4197.04 44.913 -30.6591 49.7219 -3587.94 ENERGY: 2729 3142.5159 3998.3424 5601.4151 11.9866 -109079.0151 4706.1798 0.0000 0.0000 0.0000 -91618.5753 0.0000 -91618.5753 -91618.5753 0.0000 -4005.1716 -3992.5394 373612.4489 -4005.1716 -3992.5394 PRESSURE: 2730 -4203.17 -23.1339 -29.6257 -23.1339 -4205.43 48.6296 -29.6257 48.6296 -3604.73 GPRESSURE: 2730 -4189.41 -22.8042 -30.5609 -27.2112 -4198.34 43.8432 -32.3884 48.9208 -3592.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2730 3142.3234 3999.5067 5601.3754 11.9477 -109081.4180 4707.2053 0.0000 0.0000 0.0000 -91619.0594 0.0000 -91619.0594 -91619.0594 0.0000 -4004.4438 -3993.2879 373612.4489 -4004.4438 -3993.2879 PRESSURE: 2731 -4192.88 -20.5198 -29.3183 -20.5198 -4204.81 50.0841 -29.3183 50.0841 -3618.65 GPRESSURE: 2731 -4183.18 -21.0501 -30.9141 -26.9919 -4201.15 41.6649 -35.8304 47.2904 -3600.48 ENERGY: 2731 3147.2919 4003.7208 5601.3772 11.9722 -109086.2662 4709.8095 0.0000 0.0000 0.0000 -91612.0946 0.0000 -91612.0946 -91612.0946 0.0000 -4005.4455 -3994.9402 373612.4489 -4005.4455 -3994.9402 LINE MINIMIZER BRACKET: DX 0.000653003 0.00130601 DU -0.484178 6.96489 DUDX -2750.55 1314.15 9434.25 PRESSURE: 2732 -4205.11 -23.5779 -29.6626 -23.5779 -4205.85 48.3958 -29.6626 48.3958 -3602.77 GPRESSURE: 2732 -4190.41 -23.0931 -30.4938 -27.2563 -4197.92 44.1993 -31.8295 49.1908 -3590.77 ENERGY: 2732 3142.1909 3999.0661 5601.3852 11.9565 -109080.6390 4706.8575 0.0000 0.0000 0.0000 -91619.1829 0.0000 -91619.1829 -91619.1829 0.0000 -4004.5776 -3993.0331 373612.4489 -4004.5776 -3993.0331 LINE MINIMIZER BRACKET: DX 0.000444271 0.000208732 DU -0.607681 0.123504 DUDX -2750.55 15.331 1314.15 PRESSURE: 2733 -4205.51 -23.6778 -29.674 -23.6778 -4205.94 48.3335 -29.674 48.3335 -3602.35 GPRESSURE: 2733 -4190.6 -23.159 -30.4822 -27.2703 -4197.83 44.2625 -31.7147 49.2361 -3590.46 ENERGY: 2733 3142.1862 3998.9806 5601.3876 11.9588 -109080.4578 4706.7858 0.0000 0.0000 0.0000 -91619.1588 0.0000 -91619.1588 -91619.1588 0.0000 -4004.6007 -3992.9640 373612.4489 -4004.6007 -3992.9640 LINE MINIMIZER BRACKET: DX 4.44271e-05 0.000208732 DU -0.0241287 0.123504 DUDX -261.171 15.331 1314.15 PRESSURE: 2734 -4205.15 -23.588 -29.663 -23.588 -4205.86 48.3889 -29.663 48.3889 -3602.74 GPRESSURE: 2734 -4190.43 -23.0997 -30.4917 -27.2579 -4197.91 44.2051 -31.8174 49.1942 -3590.74 ENERGY: 2734 3142.1901 3999.0574 5601.3854 11.9567 -109080.6242 4706.8503 0.0000 0.0000 0.0000 -91619.1844 0.0000 -91619.1844 -91619.1844 0.0000 -4004.5832 -3993.0296 373612.4489 -4004.5832 -3993.0296 LINE MINIMIZER BRACKET: DX 3.99844e-05 4.44271e-06 DU -0.0255908 0.00146207 DUDX -261.171 -12.3111 15.331 PRESSURE: 2735 -4205.15 -23.5871 -29.6629 -23.5871 -4205.86 48.3894 -29.6629 48.3894 -3602.74 GPRESSURE: 2735 -4190.43 -23.0991 -30.4919 -27.2578 -4197.91 44.2043 -31.8185 49.1937 -3590.75 ENERGY: 2735 3142.1901 3999.0582 5601.3854 11.9567 -109080.6258 4706.8510 0.0000 0.0000 0.0000 -91619.1844 0.0000 -91619.1844 -91619.1844 0.0000 -4004.5828 -3993.0302 373612.4489 -4004.5828 -3993.0302 LINE MINIMIZER BRACKET: DX 3.99844e-05 4.44271e-07 DU -0.0255908 1.58319e-05 DUDX -261.171 -12.3111 -9.54634 PRESSURE: 2736 -4205.15 -23.588 -29.663 -23.588 -4205.86 48.3889 -29.663 48.3889 -3602.74 GPRESSURE: 2736 -4190.43 -23.0997 -30.4917 -27.2579 -4197.91 44.2051 -31.8174 49.1942 -3590.74 ENERGY: 2736 3142.1901 3999.0574 5601.3854 11.9567 -109080.6242 4706.8503 0.0000 0.0000 0.0000 -91619.1844 0.0000 -91619.1844 -91619.1844 0.0000 -4004.5832 -3993.0297 373612.4489 -4004.5832 -3993.0297 LINE MINIMIZER REDUCING GRADIENT FROM 7807.92 TO 7.80792 PRESSURE: 2737 -4207.66 -25.6815 -28.4701 -25.6815 -4202.7 48.0522 -28.4701 48.0522 -3597.25 GPRESSURE: 2737 -4197.05 -24.3238 -28.5968 -29.026 -4197.37 45.2505 -31.7175 49.2507 -3587.78 ENERGY: 2737 3140.7059 4001.9790 5601.2663 11.9190 -109086.2277 4707.7214 0.0000 0.0000 0.0000 -91622.6361 0.0000 -91622.6361 -91622.6361 0.0000 -4002.5390 -3994.0664 373612.4489 -4002.5390 -3994.0664 PRESSURE: 2738 -4211.07 -27.8291 -27.2459 -27.8291 -4200.4 47.7151 -27.2459 47.7151 -3592.55 GPRESSURE: 2738 -4203.71 -25.5693 -26.6731 -30.8028 -4196.83 46.3116 -31.5788 49.3269 -3584.74 ENERGY: 2738 3140.6636 4005.4360 5601.1866 11.9537 -109091.8406 4708.7885 0.0000 0.0000 0.0000 -91623.8123 0.0000 -91623.8123 -91623.8123 0.0000 -4001.3379 -3995.0928 373612.4489 -4001.3379 -3995.0928 PRESSURE: 2739 -4220.41 -32.3327 -24.6334 -32.3327 -4198.41 46.8908 -24.6334 46.8908 -3585.6 GPRESSURE: 2739 -4217 -28.1345 -22.6403 -34.4442 -4195.78 48.3288 -31.1205 49.399 -3578.6 ENERGY: 2739 3144.9063 4013.9571 5601.1426 12.2400 -109103.1003 4711.5099 0.0000 0.0000 0.0000 -91619.3444 0.0000 -91619.3444 -91619.3444 0.0000 -4001.4701 -3997.1250 373612.4489 -4001.4701 -3997.1250 LINE MINIMIZER BRACKET: DX 0.000582398 0.0011648 DU -1.17613 4.46787 DUDX -3907.88 -9.49861 7786.16 PRESSURE: 2740 -4211.82 -28.2719 -27.0051 -28.2719 -4200.02 47.6482 -27.0051 47.6482 -3591.67 GPRESSURE: 2740 -4205.01 -25.8271 -26.2915 -31.1677 -4196.7 46.5252 -31.555 49.3451 -3584.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2740 3140.8282 4006.1916 5601.1753 11.9693 -109092.9372 4709.0254 0.0000 0.0000 0.0000 -91623.7473 0.0000 -91623.7473 -91623.7473 0.0000 -4001.1707 -3995.2692 373612.4489 -4001.1707 -3995.2692 LINE MINIMIZER BRACKET: DX 0.000582398 0.00011648 DU -1.17613 0.0649719 DUDX -3907.88 -9.49861 770.087 PRESSURE: 2741 -4211.15 -27.8685 -27.2248 -27.8685 -4200.36 47.7081 -27.2248 47.7081 -3592.46 GPRESSURE: 2741 -4203.84 -25.5902 -26.6375 -30.8346 -4196.81 46.333 -31.5795 49.328 -3584.68 ENERGY: 2741 3140.6775 4005.5106 5601.1854 11.9552 -109091.9521 4708.8118 0.0000 0.0000 0.0000 -91623.8117 0.0000 -91623.8117 -91623.8117 0.0000 -4001.3215 -3995.1123 373612.4489 -4001.3215 -3995.1123 LINE MINIMIZER BRACKET: DX 0.000582398 1.1648e-05 DU -1.17613 0.000573289 DUDX -3907.88 -9.49861 68.4839 PRESSURE: 2742 -4211.08 -27.8323 -27.2421 -27.8323 -4200.39 47.7156 -27.2421 47.7156 -3592.54 GPRESSURE: 2742 -4203.72 -25.5709 -26.6679 -30.8053 -4196.82 46.315 -31.5774 49.3281 -3584.73 ENERGY: 2742 3140.6650 4005.4434 5601.1865 11.9539 -109091.8510 4708.7908 0.0000 0.0000 0.0000 -91623.8115 0.0000 -91623.8115 -91623.8115 0.0000 -4001.3354 -3995.0939 373612.4489 -4001.3354 -3995.0939 LINE MINIMIZER BRACKET: DX 0.000582398 1.1648e-06 DU -1.17613 0.000791077 DUDX -3907.88 -9.49861 -1.71035 PRESSURE: 2743 -4211.07 -27.8291 -27.2459 -27.8291 -4200.4 47.7151 -27.2459 47.7151 -3592.55 GPRESSURE: 2743 -4203.71 -25.5693 -26.6731 -30.8028 -4196.83 46.3116 -31.5788 49.3269 -3584.74 ENERGY: 2743 3140.6636 4005.4360 5601.1866 11.9537 -109091.8406 4708.7885 0.0000 0.0000 0.0000 -91623.8123 0.0000 -91623.8123 -91623.8123 0.0000 -4001.3379 -3995.0928 373612.4489 -4001.3379 -3995.0928 LINE MINIMIZER REDUCING GRADIENT FROM 6529.93 TO 6.52993 PRESSURE: 2744 -4199.81 -26.6418 -27.2285 -26.6418 -4194.77 45.2345 -27.2285 45.2345 -3589.66 GPRESSURE: 2744 -4198.86 -23.6403 -24.059 -28.3381 -4194.54 44.4045 -29.8628 46.5933 -3585.99 ENERGY: 2744 3139.6394 4008.0957 5601.0240 12.0446 -109097.0400 4709.6019 0.0000 0.0000 0.0000 -91626.6343 0.0000 -91626.6343 -91626.6343 0.0000 -3994.7482 -3993.1303 373612.4489 -3994.7482 -3993.1303 PRESSURE: 2745 -4189.34 -25.4936 -27.1421 -25.4936 -4189.95 42.7676 -27.1421 42.7676 -3587.55 GPRESSURE: 2745 -4194.05 -21.7147 -21.3854 -25.8738 -4192.32 42.4975 -28.0891 43.8615 -3587.31 ENERGY: 2745 3140.2986 4011.2950 5600.8846 12.1756 -109102.2710 4710.5775 0.0000 0.0000 0.0000 -91627.0398 0.0000 -91627.0398 -91627.0398 0.0000 -3988.9466 -3991.2262 373612.4489 -3988.9466 -3991.2262 PRESSURE: 2746 -4170.77 -23.282 -26.7196 -23.282 -4182.65 37.932 -26.7196 37.932 -3585.23 GPRESSURE: 2746 -4184.62 -17.8304 -15.8102 -20.9223 -4187.9 38.7223 -24.3307 38.4736 -3589.77 ENERGY: 2746 3146.6657 4019.3144 5600.6784 12.5565 -109112.6773 4713.0146 0.0000 0.0000 0.0000 -91620.4478 0.0000 -91620.4478 -91620.4478 0.0000 -3979.5514 -3987.4289 373612.4489 -3979.5514 -3987.4289 LINE MINIMIZER BRACKET: DX 0.000614117 0.00122823 DU -0.405434 6.592 DUDX -2560.55 1408.64 9349.37 PRESSURE: 2747 -4192.83 -25.8852 -27.1808 -25.8852 -4191.51 43.5792 -27.1808 43.5792 -3588.2 GPRESSURE: 2747 -4195.7 -22.3744 -22.3028 -26.7186 -4193.08 43.1209 -28.7008 44.7652 -3586.88 ENERGY: 2747 3139.8852 4010.1452 5600.9294 12.1265 -109100.5019 4710.2272 0.0000 0.0000 0.0000 -91627.1884 0.0000 -91627.1884 -91627.1884 0.0000 -3990.8491 -3991.8835 373612.4489 -3990.8491 -3991.8835 LINE MINIMIZER BRACKET: DX 0.000405045 0.000209072 DU -0.554098 0.148664 DUDX -2560.55 57.3367 1408.64 PRESSURE: 2748 -4193.51 -25.9571 -27.1906 -25.9571 -4191.83 43.7409 -27.1906 43.7409 -3588.33 GPRESSURE: 2748 -4196 -22.4977 -22.4832 -26.8775 -4193.23 43.2449 -28.8224 44.9455 -3586.78 ENERGY: 2748 3139.8277 4009.9297 5600.9384 12.1175 -109100.1528 4710.1615 0.0000 0.0000 0.0000 -91627.1780 0.0000 -91627.1780 -91627.1780 0.0000 -3991.2212 -3992.0046 373612.4489 -3991.2212 -3992.0046 LINE MINIMIZER BRACKET: DX 4.05045e-05 0.000209072 DU -0.0104533 0.148664 DUDX -204.462 57.3367 1408.64 PRESSURE: 2749 -4192.9 -25.8931 -27.1839 -25.8931 -4191.55 43.5941 -27.1839 43.5941 -3588.21 GPRESSURE: 2749 -4195.73 -22.388 -22.3229 -26.7349 -4193.1 43.1322 -28.7154 44.7821 -3586.86 ENERGY: 2749 3139.8791 4010.1235 5600.9303 12.1256 -109100.4676 4710.2206 0.0000 0.0000 0.0000 -91627.1885 0.0000 -91627.1885 -91627.1885 0.0000 -3990.8869 -3991.8963 373612.4489 -3990.8869 -3991.8963 LINE MINIMIZER BRACKET: DX 3.6454e-05 4.05045e-06 DU -0.0105296 7.62446e-05 DUDX -204.462 31.1538 57.3367 PRESSURE: 2750 -4192.96 -25.9008 -27.1854 -25.9008 -4191.57 43.6101 -27.1854 43.6101 -3588.22 GPRESSURE: 2750 -4195.75 -22.4005 -22.3398 -26.7505 -4193.11 43.1448 -28.7274 44.7999 -3586.85 TIMING: 2750 CPU: 448.093, 0.162335/step Wall: 448.093, 0.162335/step, 0.0563665 hours remaining, 2588.523438 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: 2750 3139.8737 4010.1040 5600.9311 12.1248 -109100.4336 4710.2147 0.0000 0.0000 0.0000 -91627.1853 0.0000 -91627.1853 -91627.1853 0.0000 -3990.9176 -3991.9047 373612.4489 -3990.9176 -3991.9047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750 LINE MINIMIZER BRACKET: DX 3.6454e-06 4.05045e-06 DU -0.00320066 7.62446e-05 DUDX 7.59145 31.1538 57.3367 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 -4192.9 -25.8931 -27.1839 -25.8931 -4191.55 43.5941 -27.1839 43.5941 -3588.21 GPRESSURE: 2751 -4195.73 -22.388 -22.3229 -26.7349 -4193.1 43.1322 -28.7154 44.7821 -3586.86 ENERGY: 2751 3139.8791 4010.1235 5600.9303 12.1256 -109100.4676 4710.2206 0.0000 0.0000 0.0000 -91627.1885 0.0000 -91627.1885 -91627.1885 0.0000 -3990.8869 -3991.8963 373612.4489 -3990.8869 -3991.8963 LINE MINIMIZER REDUCING GRADIENT FROM 4973.72 TO 4.97372 PRESSURE: 2752 -4192.4 -26.1817 -27.0991 -26.1817 -4188.26 45.9871 -27.0991 45.9871 -3585.39 GPRESSURE: 2752 -4201.21 -22.6543 -22.3627 -26.527 -4194.83 45.2785 -28.3485 46.3123 -3588.16 ENERGY: 2752 3138.1040 4011.9861 5600.7825 12.1424 -109103.9306 4711.3311 0.0000 0.0000 0.0000 -91629.5846 0.0000 -91629.5846 -91629.5846 0.0000 -3988.6838 -3994.7329 373612.4489 -3988.6838 -3994.7329 PRESSURE: 2753 -4192.53 -26.4481 -26.9985 -26.4481 -4185.51 48.35 -26.9985 48.35 -3583.06 GPRESSURE: 2753 -4206.82 -22.8919 -22.3916 -26.293 -4196.59 47.4087 -27.9727 47.8328 -3589.47 ENERGY: 2753 3137.4790 4014.2580 5600.6578 12.2003 -109107.4159 4712.5462 0.0000 0.0000 0.0000 -91630.2747 0.0000 -91630.2747 -91630.2747 0.0000 -3987.0298 -3997.6262 373612.4489 -3987.0298 -3997.6262 PRESSURE: 2754 -4194.37 -27.0987 -26.6491 -27.0987 -4181.76 53.0361 -26.6491 53.0361 -3580.08 GPRESSURE: 2754 -4218.18 -23.4736 -22.3215 -25.9205 -4200.38 51.6824 -27.0926 50.902 -3592.3 ENERGY: 2754 3139.6768 4020.0296 5600.4788 12.4400 -109114.4880 4715.2907 0.0000 0.0000 0.0000 -91626.5720 0.0000 -91626.5720 -91626.5720 0.0000 -3985.4031 -4003.6224 373612.4489 -3985.4031 -4003.6224 LINE MINIMIZER BRACKET: DX 0.00065538 0.00131076 DU -0.690065 3.70265 DUDX -2358.35 256.345 5484.75 PRESSURE: 2755 -4192.5 -26.4253 -27.0061 -26.4253 -4185.75 48.1186 -27.0061 48.1186 -3583.26 GPRESSURE: 2755 -4206.26 -22.8728 -22.386 -26.32 -4196.41 47.2001 -28.0072 47.6844 -3589.33 ENERGY: 2755 3137.4897 4014.0124 5600.6692 12.1926 -109107.0661 4712.4200 0.0000 0.0000 0.0000 -91630.2821 0.0000 -91630.2821 -91630.2821 0.0000 -3987.1701 -3997.3339 373612.4489 -3987.1701 -3997.3339 LINE MINIMIZER BRACKET: DX 0.000589842 6.5538e-05 DU -0.697486 0.00742108 DUDX -2358.35 -5.12233 256.345 PRESSURE: 2756 -4192.5 -26.4289 -27.0055 -26.4289 -4185.72 48.1427 -27.0055 48.1427 -3583.24 GPRESSURE: 2756 -4206.32 -22.8759 -22.3867 -26.3185 -4196.43 47.2218 -28.0039 47.7003 -3589.35 ENERGY: 2756 3137.4881 4014.0368 5600.6680 12.1934 -109107.1007 4712.4326 0.0000 0.0000 0.0000 -91630.2818 0.0000 -91630.2818 -91630.2818 0.0000 -3987.1555 -3997.3628 373612.4489 -3987.1555 -3997.3628 LINE MINIMIZER BRACKET: DX 0.000589842 6.5538e-06 DU -0.697486 0.000325871 DUDX -2358.35 -5.12233 21.0279 PRESSURE: 2757 -4192.5 -26.4253 -27.0051 -26.4253 -4185.75 48.1206 -27.0051 48.1206 -3583.26 GPRESSURE: 2757 -4206.27 -22.8729 -22.3851 -26.3194 -4196.41 47.2018 -28.006 47.6858 -3589.33 ENERGY: 2757 3137.4896 4014.0148 5600.6691 12.1927 -109107.0701 4712.4213 0.0000 0.0000 0.0000 -91630.2827 0.0000 -91630.2827 -91630.2827 0.0000 -3987.1692 -3997.3375 373612.4489 -3987.1692 -3997.3375 LINE MINIMIZER BRACKET: DX 6.5538e-07 5.89842e-06 DU -0.000582852 0.000908723 DUDX -5.12233 -2.50774 21.0279 LINE MINIMIZER REDUCING GRADIENT FROM 6455.98 TO 6.45598 PRESSURE: 2758 -4183.61 -26.4966 -26.7161 -26.4966 -4180.64 46.2152 -26.7161 46.2152 -3573.76 GPRESSURE: 2758 -4197.67 -22.1611 -24.0313 -25.5559 -4192.85 46.3783 -29.1553 46.5665 -3582.96 ENERGY: 2758 3136.3015 4014.8890 5600.5976 12.1345 -109110.1004 4713.3123 0.0000 0.0000 0.0000 -91632.8656 0.0000 -91632.8656 -91632.8656 0.0000 -3979.3362 -3991.1565 373612.4489 -3979.3362 -3991.1565 PRESSURE: 2759 -4175.38 -26.6525 -26.4227 -26.6525 -4176.26 44.3333 -26.4227 44.3333 -3564.79 GPRESSURE: 2759 -4189.16 -21.5178 -25.6768 -24.855 -4189.43 45.5815 -30.3076 45.4794 -3576.57 ENERGY: 2759 3136.3039 4016.2503 5600.5622 12.1390 -109113.1669 4714.3253 0.0000 0.0000 0.0000 -91633.5861 0.0000 -91633.5861 -91633.5861 0.0000 -3972.1456 -3985.0517 373612.4489 -3972.1456 -3985.0517 PRESSURE: 2760 -4160.71 -27.0599 -25.7979 -27.0599 -4169.33 40.3773 -25.7979 40.3773 -3548.62 GPRESSURE: 2760 -4172.26 -20.2753 -28.9431 -23.4949 -4182.66 43.7932 -32.6036 43.1185 -3563.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2760 3139.8776 4020.4375 5600.5993 12.3361 -109119.2766 4716.7185 0.0000 0.0000 0.0000 -91629.3077 0.0000 -91629.3077 -91629.3077 0.0000 -3959.5545 -3972.9303 373612.4489 -3959.5545 -3972.9303 LINE MINIMIZER BRACKET: DX 0.000543286 0.00108657 DU -0.720536 4.27839 DUDX -2990.83 474.003 7404.61 PRESSURE: 2761 -4176.41 -26.6228 -26.454 -26.6228 -4176.8 44.5768 -26.454 44.5768 -3565.97 GPRESSURE: 2761 -4190.26 -21.593 -25.4521 -24.9389 -4189.87 45.6835 -30.1492 45.6187 -3577.44 ENERGY: 2761 3136.2356 4016.0432 5600.5648 12.1348 -109112.7671 4714.1850 0.0000 0.0000 0.0000 -91633.6037 0.0000 -91633.6037 -91633.6037 0.0000 -3973.0617 -3985.8581 373612.4489 -3973.0617 -3985.8581 LINE MINIMIZER BRACKET: DX 0.000471763 7.15227e-05 DU -0.738118 0.0175814 DUDX -2990.83 17.8748 474.003 PRESSURE: 2762 -4177.12 -26.5942 -26.4763 -26.5942 -4177.17 44.7466 -26.4763 44.7466 -3566.74 GPRESSURE: 2762 -4191.01 -21.634 -25.3063 -24.9842 -4190.17 45.7584 -30.0443 45.7191 -3578 ENERGY: 2762 3136.2018 4015.9113 5600.5669 12.1327 -109112.5069 4714.0936 0.0000 0.0000 0.0000 -91633.6008 0.0000 -91633.6008 -91633.6008 0.0000 -3973.6753 -3986.3939 373612.4489 -3973.6753 -3986.3939 LINE MINIMIZER BRACKET: DX 4.71763e-05 7.15227e-05 DU -0.00289532 0.0175814 DUDX -282.984 17.8748 474.003 PRESSURE: 2763 -4176.49 -26.618 -26.4538 -26.618 -4176.83 44.5987 -26.4538 44.5987 -3566.05 GPRESSURE: 2763 -4190.34 -21.5958 -25.4329 -24.9425 -4189.9 45.6948 -30.1344 45.6326 -3577.5 ENERGY: 2763 3136.2313 4016.0282 5600.5650 12.1345 -109112.7331 4714.1746 0.0000 0.0000 0.0000 -91633.5994 0.0000 -91633.5994 -91633.5994 0.0000 -3973.1258 -3985.9135 373612.4489 -3973.1258 -3985.9135 LINE MINIMIZER BRACKET: DX 5.32049e-06 7.15227e-05 DU -0.00429721 0.0175814 DUDX -16.0574 17.8748 474.003 PRESSURE: 2764 -4176.42 -26.6228 -26.4543 -26.6228 -4176.8 44.5797 -26.4543 44.5797 -3565.98 GPRESSURE: 2764 -4190.27 -21.5938 -25.4505 -24.9397 -4189.87 45.6854 -30.1481 45.6208 -3577.45 ENERGY: 2764 3136.2351 4016.0417 5600.5649 12.1348 -109112.7630 4714.1839 0.0000 0.0000 0.0000 -91633.6026 0.0000 -91633.6026 -91633.6026 0.0000 -3973.0674 -3985.8628 373612.4489 -3973.0674 -3985.8628 LINE MINIMIZER BRACKET: DX 5.32049e-07 7.15227e-05 DU -0.00109498 0.0175814 DUDX 14.4854 17.8748 474.003 PRESSURE: 2765 -4176.41 -26.6228 -26.454 -26.6228 -4176.8 44.5768 -26.454 44.5768 -3565.97 GPRESSURE: 2765 -4190.26 -21.593 -25.4521 -24.9389 -4189.87 45.6835 -30.1492 45.6187 -3577.44 ENERGY: 2765 3136.2356 4016.0432 5600.5648 12.1348 -109112.7671 4714.1850 0.0000 0.0000 0.0000 -91633.6037 0.0000 -91633.6037 -91633.6037 0.0000 -3973.0617 -3985.8581 373612.4489 -3973.0617 -3985.8581 LINE MINIMIZER REDUCING GRADIENT FROM 5733.47 TO 5.73347 PRESSURE: 2766 -4182.75 -26.3105 -25.301 -26.3105 -4180.65 43.28 -25.301 43.28 -3570.94 GPRESSURE: 2766 -4193.49 -23.1198 -24.6273 -25.63 -4190.76 43.9508 -29.0879 44.1905 -3579.08 ENERGY: 2766 3136.6617 4015.3571 5600.5639 12.1014 -109116.3082 4715.5917 0.0000 0.0000 0.0000 -91636.0324 0.0000 -91636.0324 -91636.0324 0.0000 -3978.1128 -3987.7763 373612.4489 -3978.1128 -3987.7763 PRESSURE: 2767 -4189.58 -26.0023 -24.0555 -26.0023 -4184.94 41.946 -24.0555 41.946 -3576.47 GPRESSURE: 2767 -4196.71 -24.6558 -23.7249 -26.3243 -4191.57 42.1868 -27.9502 42.7277 -3580.79 ENERGY: 2767 3138.1474 4015.1048 5600.5850 12.0941 -109119.8213 4717.1082 0.0000 0.0000 0.0000 -91636.7818 0.0000 -91636.7818 -91636.7818 0.0000 -3983.6629 -3989.6879 373612.4489 -3983.6629 -3989.6879 PRESSURE: 2768 -4204.91 -25.4496 -21.6241 -25.4496 -4195.19 39.3535 -21.6241 39.3535 -3589.16 GPRESSURE: 2768 -4203.29 -27.7871 -22.0263 -27.7826 -4193.33 38.7347 -25.7812 39.878 -3584.36 ENERGY: 2768 3144.2987 4015.9026 5600.6928 12.1574 -109126.9217 4720.4725 0.0000 0.0000 0.0000 -91633.3976 0.0000 -91633.3976 -91633.3976 0.0000 -3996.4217 -3993.6575 373612.4489 -3996.4217 -3993.6575 LINE MINIMIZER BRACKET: DX 0.000565037 0.00113007 DU -0.749437 3.38425 DUDX -2826.82 80.7435 5900.52 PRESSURE: 2769 -4188.87 -26.0268 -24.1821 -26.0268 -4184.5 42.0786 -24.1821 42.0786 -3575.89 GPRESSURE: 2769 -4196.38 -24.4957 -23.8162 -26.2481 -4191.5 42.3622 -28.0655 42.8729 -3580.62 ENERGY: 2769 3137.9511 4015.1105 5600.5819 12.0936 -109119.4733 4716.9516 0.0000 0.0000 0.0000 -91636.7846 0.0000 -91636.7846 -91636.7846 0.0000 -3983.0877 -3989.4992 373612.4489 -3983.0877 -3989.4992 LINE MINIMIZER BRACKET: DX 0.000508533 5.65037e-05 DU -0.7522 0.00276289 DUDX -2826.82 -210.095 80.7435 PRESSURE: 2770 -4189.15 -26.0157 -24.1313 -26.0157 -4184.68 42.0305 -24.1313 42.0305 -3576.13 GPRESSURE: 2770 -4196.51 -24.5596 -23.7796 -26.2783 -4191.53 42.2964 -28.0195 42.8195 -3580.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2770 3138.0294 4015.1076 5600.5831 12.0938 -109119.6171 4717.0150 0.0000 0.0000 0.0000 -91636.7881 0.0000 -91636.7881 -91636.7881 0.0000 -3983.3230 -3989.5783 373612.4489 -3983.3230 -3989.5783 LINE MINIMIZER BRACKET: DX 2.29179e-05 3.35858e-05 DU -0.0034557 0.00621858 DUDX -210.095 -92.1299 80.7435 PRESSURE: 2771 -4189.23 -26.0161 -24.1196 -26.0161 -4184.73 42.0199 -24.1196 42.0199 -3576.19 GPRESSURE: 2771 -4196.55 -24.5781 -23.7714 -26.2885 -4191.54 42.2815 -28.009 42.8076 -3580.71 ENERGY: 2771 3138.0488 4015.1071 5600.5834 12.0938 -109119.6532 4717.0304 0.0000 0.0000 0.0000 -91636.7897 0.0000 -91636.7897 -91636.7897 0.0000 -3983.3817 -3989.5989 373612.4489 -3983.3817 -3989.5989 LINE MINIMIZER BRACKET: DX 5.57955e-06 2.80062e-05 DU -0.00159424 0.00781283 DUDX -92.1299 -63.3905 80.7435 PRESSURE: 2772 -4189.27 -26.014 -24.108 -26.014 -4184.75 42.0102 -24.108 42.0102 -3576.22 GPRESSURE: 2772 -4196.57 -24.5852 -23.7617 -26.2914 -4191.54 42.2699 -27.9979 42.7972 -3580.72 ENERGY: 2772 3138.0585 4015.1068 5600.5836 12.0938 -109119.6738 4717.0382 0.0000 0.0000 0.0000 -91636.7928 0.0000 -91636.7928 -91636.7928 0.0000 -3983.4136 -3989.6117 373612.4489 -3983.4136 -3989.6117 LINE MINIMIZER BRACKET: DX 2.80062e-06 2.52056e-05 DU -0.00316499 0.0109778 DUDX -63.3905 -48.9704 80.7435 PRESSURE: 2773 -4189.3 -26.0135 -24.1034 -26.0135 -4184.77 42.0046 -24.1034 42.0046 -3576.25 GPRESSURE: 2773 -4196.59 -24.5931 -23.7588 -26.2954 -4191.55 42.2626 -27.9939 42.7909 -3580.73 ENERGY: 2773 3138.0673 4015.1066 5600.5837 12.0939 -109119.6904 4717.0452 0.0000 0.0000 0.0000 -91636.7937 0.0000 -91636.7937 -91636.7937 0.0000 -3983.4405 -3989.6214 373612.4489 -3983.4405 -3989.6214 LINE MINIMIZER BRACKET: DX 2.52056e-06 2.2685e-05 DU -0.000927665 0.0119055 DUDX -48.9704 -35.9999 80.7435 PRESSURE: 2774 -4189.33 -26.0127 -24.0971 -26.0127 -4184.8 41.9986 -24.0971 41.9986 -3576.27 GPRESSURE: 2774 -4196.6 -24.5997 -23.7535 -26.2984 -4191.56 42.255 -27.9879 42.7845 -3580.74 ENERGY: 2774 3138.0752 4015.1063 5600.5839 12.0939 -109119.7070 4717.0515 0.0000 0.0000 0.0000 -91636.7962 0.0000 -91636.7962 -91636.7962 0.0000 -3983.4663 -3989.6317 373612.4489 -3983.4663 -3989.6317 LINE MINIMIZER BRACKET: DX 2.2685e-06 2.04165e-05 DU -0.0024321 0.0143376 DUDX -35.9999 -24.3307 80.7435 PRESSURE: 2775 -4189.35 -26.0153 -24.0931 -26.0153 -4184.81 41.9928 -24.0931 41.9928 -3576.29 GPRESSURE: 2775 -4196.6 -24.609 -23.751 -26.3047 -4191.55 42.2477 -27.9846 42.7778 -3580.74 ENERGY: 2775 3138.0824 4015.1062 5600.5840 12.0939 -109119.7129 4717.0572 0.0000 0.0000 0.0000 -91636.7893 0.0000 -91636.7893 -91636.7893 0.0000 -3983.4802 -3989.6314 373612.4489 -3983.4802 -3989.6314 LINE MINIMIZER BRACKET: DX 2.2685e-06 2.04165e-06 DU -0.0024321 0.00682698 DUDX -35.9999 -24.3307 -13.8229 PRESSURE: 2776 -4189.33 -26.0127 -24.0971 -26.0127 -4184.8 41.9985 -24.0971 41.9985 -3576.27 GPRESSURE: 2776 -4196.6 -24.5997 -23.7535 -26.2984 -4191.56 42.255 -27.9879 42.7845 -3580.74 ENERGY: 2776 3138.0752 4015.1063 5600.5839 12.0939 -109119.7070 4717.0515 0.0000 0.0000 0.0000 -91636.7962 0.0000 -91636.7962 -91636.7962 0.0000 -3983.4663 -3989.6317 373612.4489 -3983.4663 -3989.6317 LINE MINIMIZER REDUCING GRADIENT FROM 5122.27 TO 5.12227 PRESSURE: 2777 -4193.72 -26.152 -26.6719 -26.152 -4188.64 43.4347 -26.6719 43.4347 -3578.2 GPRESSURE: 2777 -4196.51 -25.9793 -25.2484 -26.4423 -4190.85 43.3969 -29.2233 43.637 -3580.29 ENERGY: 2777 3139.1097 4013.0940 5600.4458 12.0582 -109122.3103 4718.5710 0.0000 0.0000 0.0000 -91639.0317 0.0000 -91639.0317 -91639.0317 0.0000 -3986.8537 -3989.2153 373612.4489 -3986.8537 -3989.2153 PRESSURE: 2778 -4198.6 -26.3428 -29.2442 -26.3428 -4193.02 44.8228 -29.2442 44.8228 -3580.47 GPRESSURE: 2778 -4196.48 -27.4072 -26.7458 -26.6287 -4190.22 44.511 -30.4612 44.459 -3579.78 ENERGY: 2778 3141.0357 4011.4193 5600.3290 12.0578 -109124.9144 4720.1797 0.0000 0.0000 0.0000 -91639.8930 0.0000 -91639.8930 -91639.8930 0.0000 -3990.6950 -3988.8277 373612.4489 -3990.6950 -3988.8277 PRESSURE: 2779 -4209.68 -26.6189 -34.2403 -26.6189 -4203.13 47.584 -34.2403 47.584 -3586.49 GPRESSURE: 2779 -4196.48 -30.1317 -29.5966 -26.8743 -4189 46.7675 -32.8022 46.1256 -3579 ENERGY: 2779 3147.5657 4009.0831 5600.1615 12.1628 -109130.1537 4723.6664 0.0000 0.0000 0.0000 -91637.5143 0.0000 -91637.5143 -91637.5143 0.0000 -3999.7681 -3988.1577 373612.4489 -3999.7681 -3988.1577 LINE MINIMIZER BRACKET: DX 0.000571199 0.0011424 DU -0.861326 2.37873 DUDX -2720.31 -315.252 4504.78 PRESSURE: 2780 -4199.65 -26.3724 -29.7339 -26.3724 -4193.95 45.1057 -29.7339 45.1057 -3581.03 GPRESSURE: 2780 -4196.5 -27.6847 -27.0195 -26.6554 -4190.1 44.7406 -30.6834 44.6302 -3579.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2780 3141.5279 4011.1249 5600.3082 12.0619 -109125.4599 4720.5122 0.0000 0.0000 0.0000 -91639.9247 0.0000 -91639.9247 -91639.9247 0.0000 -3991.5431 -3988.7782 373612.4489 -3991.5431 -3988.7782 LINE MINIMIZER BRACKET: DX 0.00011424 0.00102816 DU -0.0317383 2.41047 DUDX -315.252 166.151 4504.78 PRESSURE: 2781 -4199.47 -26.3712 -29.6409 -26.3712 -4193.78 45.0549 -29.6409 45.0549 -3580.93 GPRESSURE: 2781 -4196.51 -27.6371 -26.9668 -26.6545 -4190.13 44.6999 -30.6418 44.6009 -3579.75 ENERGY: 2781 3141.4331 4011.1790 5600.3121 12.0610 -109125.3694 4720.4497 0.0000 0.0000 0.0000 -91639.9346 0.0000 -91639.9346 -91639.9346 0.0000 -3991.3951 -3988.7991 373612.4489 -3991.3951 -3988.7991 LINE MINIMIZER BRACKET: DX 9.28634e-05 2.13764e-05 DU -0.0415875 0.00984921 DUDX -315.252 76.0777 166.151 PRESSURE: 2782 -4199.39 -26.3686 -29.6021 -26.3686 -4193.72 45.037 -29.6021 45.037 -3580.89 GPRESSURE: 2782 -4196.51 -27.6147 -26.9453 -26.6519 -4190.15 44.6863 -30.6247 44.5919 -3579.76 ENERGY: 2782 3141.3923 4011.2026 5600.3137 12.0607 -109125.3307 4720.4226 0.0000 0.0000 0.0000 -91639.9388 0.0000 -91639.9388 -91639.9388 0.0000 -3991.3315 -3988.8087 373612.4489 -3991.3315 -3988.8087 LINE MINIMIZER BRACKET: DX 8.3577e-05 9.28634e-06 DU -0.0458638 0.00427636 DUDX -315.252 36.9289 76.0777 PRESSURE: 2783 -4199.31 -26.365 -29.5644 -26.365 -4193.64 45.0193 -29.5644 45.0193 -3580.84 GPRESSURE: 2783 -4196.51 -27.593 -26.9232 -26.6487 -4190.16 44.6727 -30.6065 44.5825 -3579.76 ENERGY: 2783 3141.3558 4011.2239 5600.3152 12.0603 -109125.2864 4720.3982 0.0000 0.0000 0.0000 -91639.9329 0.0000 -91639.9329 -91639.9329 0.0000 -3991.2647 -3988.8079 373612.4489 -3991.2647 -3988.8079 LINE MINIMIZER BRACKET: DX 8.3577e-06 9.28634e-06 DU -0.00595816 0.00427636 DUDX 1.69984 36.9289 76.0777 PRESSURE: 2784 -4199.39 -26.3686 -29.6021 -26.3686 -4193.72 45.037 -29.6021 45.037 -3580.89 GPRESSURE: 2784 -4196.51 -27.6147 -26.9453 -26.6519 -4190.15 44.6863 -30.6247 44.5919 -3579.76 ENERGY: 2784 3141.3923 4011.2026 5600.3137 12.0607 -109125.3307 4720.4226 0.0000 0.0000 0.0000 -91639.9389 0.0000 -91639.9389 -91639.9389 0.0000 -3991.3315 -3988.8087 373612.4489 -3991.3315 -3988.8087 LINE MINIMIZER REDUCING GRADIENT FROM 5221 TO 5.221 PRESSURE: 2785 -4201.17 -26.5959 -28.204 -26.5959 -4196.33 44.4901 -28.204 44.4901 -3583.2 GPRESSURE: 2785 -4196.34 -28.972 -26.051 -27.7443 -4190.32 45.8302 -29.0225 44.7731 -3581.8 ENERGY: 2785 3141.8099 4008.4824 5600.2246 12.0599 -109126.7211 4722.1018 0.0000 0.0000 0.0000 -91642.0424 0.0000 -91642.0424 -91642.0424 0.0000 -3993.5671 -3989.4862 373612.4489 -3993.5671 -3989.4862 PRESSURE: 2786 -4203.31 -26.802 -26.8614 -26.802 -4199.44 44.0202 -26.8614 44.0202 -3586.07 GPRESSURE: 2786 -4196.11 -30.3059 -25.2023 -28.8098 -4190.54 47.0578 -27.4658 45.035 -3583.99 ENERGY: 2786 3143.1055 4006.0762 5600.1529 12.1008 -109128.1268 4723.8690 0.0000 0.0000 0.0000 -91642.8225 0.0000 -91642.8225 -91642.8225 0.0000 -3996.2707 -3990.2157 373612.4489 -3996.2707 -3990.2157 PRESSURE: 2787 -4209.19 -27.1965 -24.0605 -27.1965 -4207.03 42.9309 -24.0605 42.9309 -3593.23 GPRESSURE: 2787 -4196.06 -32.9391 -23.361 -30.907 -4191.1 49.3751 -24.2146 45.4268 -3588.56 ENERGY: 2787 3148.3293 4002.2069 5600.0616 12.3065 -109131.0509 4727.6684 0.0000 0.0000 0.0000 -91640.4782 0.0000 -91640.4782 -91640.4782 0.0000 -4003.1484 -3991.9080 373612.4489 -4003.1484 -3991.9080 LINE MINIMIZER BRACKET: DX 0.000538327 0.00107665 DU -0.780077 2.34432 DUDX -2729.15 -237.123 4747.23 PRESSURE: 2788 -4203.83 -26.8508 -26.5738 -26.8508 -4200.09 43.9057 -26.5738 43.9057 -3586.71 GPRESSURE: 2788 -4196.12 -30.5796 -25.0134 -29.0293 -4190.57 47.2835 -27.1348 45.0696 -3584.44 ENERGY: 2788 3143.4699 4005.6327 5600.1407 12.1139 -109128.4183 4724.2330 0.0000 0.0000 0.0000 -91642.8281 0.0000 -91642.8281 -91642.8281 0.0000 -3996.8762 -3990.3774 373612.4489 -3996.8762 -3990.3774 LINE MINIMIZER BRACKET: DX 0.000107665 0.000968988 DU -0.0056672 2.34999 DUDX -237.123 261.255 4747.23 PRESSURE: 2789 -4203.6 -26.8315 -26.692 -26.8315 -4199.83 43.9573 -26.692 43.9573 -3586.43 GPRESSURE: 2789 -4196.11 -30.4669 -25.0909 -28.939 -4190.57 47.1934 -27.2716 45.0584 -3584.25 ENERGY: 2789 3143.3140 4005.8157 5600.1457 12.1082 -109128.2949 4724.0810 0.0000 0.0000 0.0000 -91642.8302 0.0000 -91642.8302 -91642.8302 0.0000 -3996.6198 -3990.3079 373612.4489 -3996.6198 -3990.3079 LINE MINIMIZER BRACKET: DX 6.286e-05 4.48054e-05 DU -0.00773051 0.00206331 DUDX -237.123 53.8494 261.255 PRESSURE: 2790 -4203.55 -26.8254 -26.7196 -26.8254 -4199.76 43.9688 -26.7196 43.9688 -3586.38 GPRESSURE: 2790 -4196.11 -30.4411 -25.1095 -28.9182 -4190.56 47.1744 -27.3029 45.0568 -3584.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2790 3143.2815 4005.8551 5600.1468 12.1071 -109128.2680 4724.0487 0.0000 0.0000 0.0000 -91642.8289 0.0000 -91642.8289 -91642.8289 0.0000 -3996.5649 -3990.2925 373612.4489 -3996.5649 -3990.2925 LINE MINIMIZER BRACKET: DX 9.57131e-06 4.48054e-05 DU -0.00126291 0.00206331 DUDX 9.54243 53.8494 261.255 PRESSURE: 2791 -4203.6 -26.8315 -26.692 -26.8315 -4199.83 43.9573 -26.692 43.9573 -3586.43 GPRESSURE: 2791 -4196.11 -30.4669 -25.0909 -28.939 -4190.57 47.1934 -27.2716 45.0584 -3584.25 ENERGY: 2791 3143.3140 4005.8157 5600.1457 12.1082 -109128.2949 4724.0810 0.0000 0.0000 0.0000 -91642.8302 0.0000 -91642.8302 -91642.8302 0.0000 -3996.6198 -3990.3079 373612.4489 -3996.6198 -3990.3079 LINE MINIMIZER REDUCING GRADIENT FROM 5325.17 TO 5.32517 PRESSURE: 2792 -4203.68 -24.1519 -26.061 -24.1519 -4194 43.4276 -26.061 43.4276 -3590.07 GPRESSURE: 2792 -4193.72 -27.6743 -25.5613 -25.6549 -4183.8 46.8352 -26.7794 44.3895 -3585.21 ENERGY: 2792 3143.0811 4003.6541 5600.0898 12.1226 -109129.5142 4725.5270 0.0000 0.0000 0.0000 -91645.0396 0.0000 -91645.0396 -91645.0396 0.0000 -3995.9195 -3987.5759 373612.4489 -3995.9195 -3987.5759 PRESSURE: 2793 -4204.12 -21.4853 -25.3755 -21.4853 -4188.72 42.8738 -25.3755 42.8738 -3594.1 GPRESSURE: 2793 -4191.29 -24.8987 -25.9786 -22.3851 -4177.16 46.4576 -26.2335 43.7016 -3586.16 ENERGY: 2793 3143.6285 4001.7794 5600.0504 12.1562 -109130.7311 4727.0556 0.0000 0.0000 0.0000 -91646.0609 0.0000 -91646.0609 -91646.0609 0.0000 -3995.6466 -3984.8696 373612.4489 -3995.6466 -3984.8696 PRESSURE: 2794 -4206.08 -16.1685 -23.98 -16.1685 -4179.3 41.7173 -23.98 41.7173 -3603.28 GPRESSURE: 2794 -4186.32 -19.3696 -26.7764 -15.8732 -4163.8 45.6839 -25.1063 42.2891 -3587.97 ENERGY: 2794 3147.0647 3998.8915 5600.0209 12.2811 -109133.0012 4730.3620 0.0000 0.0000 0.0000 -91644.3811 0.0000 -91644.3811 -91644.3811 0.0000 -3996.2191 -3979.3636 373612.4489 -3996.2191 -3979.3636 LINE MINIMIZER BRACKET: DX 0.000516494 0.00103299 DU -1.02135 1.67983 DUDX -3026.4 -726.582 3876.12 PRESSURE: 2795 -4204.28 -20.6825 -25.1875 -20.6825 -4187.14 42.692 -25.1875 42.692 -3595.38 GPRESSURE: 2795 -4190.48 -24.0607 -26.1299 -21.3981 -4175.09 46.3341 -26.0879 43.4786 -3586.41 ENERGY: 2795 3143.9553 4001.2585 5600.0416 12.1705 -109131.0606 4727.5443 0.0000 0.0000 0.0000 -91646.0904 0.0000 -91646.0904 -91646.0904 0.0000 -3995.6012 -3983.9915 373612.4489 -3995.6012 -3983.9915 LINE MINIMIZER BRACKET: DX 0.000159504 0.000873484 DU -0.029446 1.70927 DUDX -726.582 -16.1175 3876.12 PRESSURE: 2796 -4204.38 -20.2367 -25.0752 -20.2367 -4186.3 42.6063 -25.0752 42.6063 -3596.1 GPRESSURE: 2796 -4190.04 -23.5951 -26.2036 -20.852 -4173.96 46.2814 -25.9985 43.3703 -3586.55 ENERGY: 2796 3144.1658 4000.9848 5600.0374 12.1791 -109131.2424 4727.8154 0.0000 0.0000 0.0000 -91646.0599 0.0000 -91646.0599 -91646.0599 0.0000 -3995.5951 -3983.5125 373612.4489 -3995.5951 -3983.5125 LINE MINIMIZER BRACKET: DX 0.000159504 8.73484e-05 DU -0.029446 0.0304649 DUDX -726.582 -16.1175 372.992 PRESSURE: 2797 -4204.29 -20.6405 -25.1764 -20.6405 -4187.06 42.6845 -25.1764 42.6845 -3595.45 GPRESSURE: 2797 -4190.43 -24.0167 -26.1378 -21.3457 -4174.97 46.3301 -26.0792 43.4688 -3586.43 ENERGY: 2797 3143.9753 4001.2308 5600.0412 12.1713 -109131.0782 4727.5713 0.0000 0.0000 0.0000 -91646.0883 0.0000 -91646.0883 -91646.0883 0.0000 -3995.5994 -3983.9431 373612.4489 -3995.5994 -3983.9431 LINE MINIMIZER BRACKET: DX 0.000159504 8.73484e-06 DU -0.029446 0.0020976 DUDX -726.582 -16.1175 22.7831 PRESSURE: 2798 -4204.28 -20.678 -25.1864 -20.678 -4187.13 42.691 -25.1864 42.691 -3595.39 GPRESSURE: 2798 -4190.47 -24.056 -26.1306 -21.3925 -4175.08 46.3334 -26.0869 43.4774 -3586.41 ENERGY: 2798 3143.9573 4001.2557 5600.0415 12.1706 -109131.0625 4727.5470 0.0000 0.0000 0.0000 -91646.0903 0.0000 -91646.0903 -91646.0903 0.0000 -3995.6013 -3983.9868 373612.4489 -3995.6013 -3983.9868 LINE MINIMIZER BRACKET: DX 0.000159504 8.73484e-07 DU -0.029446 6.41495e-05 DUDX -726.582 -16.1175 -12.2271 PRESSURE: 2799 -4204.28 -20.6825 -25.1875 -20.6825 -4187.14 42.692 -25.1875 42.692 -3595.38 GPRESSURE: 2799 -4190.48 -24.0607 -26.1299 -21.3981 -4175.09 46.3341 -26.0879 43.4786 -3586.41 ENERGY: 2799 3143.9553 4001.2585 5600.0416 12.1705 -109131.0606 4727.5443 0.0000 0.0000 0.0000 -91646.0904 0.0000 -91646.0904 -91646.0904 0.0000 -3995.6012 -3983.9915 373612.4489 -3995.6012 -3983.9915 LINE MINIMIZER REDUCING GRADIENT FROM 5942.45 TO 5.94245 PRESSURE: 2800 -4204.77 -21.6354 -25.4346 -21.6354 -4190.13 43.5888 -25.4346 43.5888 -3591.8 GPRESSURE: 2800 -4191.49 -24.8777 -26.4039 -21.6311 -4179.1 45.6798 -26.3669 42.7788 -3582.02 TIMING: 2800 CPU: 456.347, 0.165092/step Wall: 456.347, 0.165092/step, 0.0550308 hours remaining, 2588.484375 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: 2800 3144.4312 4000.4658 5599.9607 12.1421 -109134.1846 4728.9750 0.0000 0.0000 0.0000 -91648.2097 0.0000 -91648.2097 -91648.2097 0.0000 -3995.5674 -3984.2057 373612.4489 -3995.5674 -3984.2057 PRESSURE: 2801 -4205.72 -22.5827 -25.6388 -22.5827 -4193.72 44.5003 -25.6388 44.5003 -3588.74 GPRESSURE: 2801 -4192.55 -25.6962 -26.6306 -21.8676 -4183.28 45.0446 -26.6048 42.091 -3577.73 ENERGY: 2801 3145.8378 3999.9639 5599.8938 12.1359 -109137.3657 4730.4903 0.0000 0.0000 0.0000 -91649.0440 0.0000 -91649.0440 -91649.0440 0.0000 -3996.0574 -3984.5220 373612.4489 -3996.0574 -3984.5220 PRESSURE: 2802 -4209.12 -24.4578 -26.1192 -24.4578 -4202.12 46.3166 -26.1192 46.3166 -3583.87 GPRESSURE: 2802 -4194.93 -27.3345 -27.1617 -22.3329 -4191.62 43.7855 -27.1565 40.7187 -3569.15 ENERGY: 2802 3151.4426 3999.8319 5599.8024 12.1902 -109143.6703 4733.7769 0.0000 0.0000 0.0000 -91646.6264 0.0000 -91646.6264 -91646.6264 0.0000 -3998.3709 -3985.2336 373612.4489 -3998.3709 -3985.2336 LINE MINIMIZER BRACKET: DX 0.000479135 0.000958271 DU -0.83427 2.41763 DUDX -3140.55 -337.599 5272.62 PRESSURE: 2803 -4205.93 -22.7798 -25.6801 -22.7798 -4194.45 44.6653 -25.6801 44.6653 -3588.18 GPRESSURE: 2803 -4192.74 -25.8677 -26.6763 -21.9232 -4184.09 44.9019 -26.6531 41.9374 -3576.88 ENERGY: 2803 3146.2307 3999.8983 5599.8821 12.1374 -109137.9805 4730.8036 0.0000 0.0000 0.0000 -91649.0284 0.0000 -91649.0284 -91649.0284 0.0000 -3996.1891 -3984.5696 373612.4489 -3996.1891 -3984.5696 LINE MINIMIZER BRACKET: DX 0.000479135 9.58271e-05 DU -0.83427 0.0155952 DUDX -3140.55 -337.599 223.148 PRESSURE: 2804 -4205.78 -22.6454 -25.655 -22.6454 -4193.96 44.5548 -25.655 44.5548 -3588.55 GPRESSURE: 2804 -4192.61 -25.7492 -26.6475 -21.8828 -4183.55 44.9949 -26.6229 42.0378 -3577.45 ENERGY: 2804 3145.9662 3999.9404 5599.8898 12.1363 -109137.5700 4730.5956 0.0000 0.0000 0.0000 -91649.0416 0.0000 -91649.0416 -91649.0416 0.0000 -3996.0966 -3984.5347 373612.4489 -3996.0966 -3984.5347 LINE MINIMIZER BRACKET: DX 0.000479135 3.2329e-05 DU -0.83427 0.00238247 DUDX -3140.55 -337.599 -148.414 PRESSURE: 2805 -4205.72 -22.5827 -25.6388 -22.5827 -4193.72 44.5003 -25.6388 44.5003 -3588.74 GPRESSURE: 2805 -4192.55 -25.6962 -26.6306 -21.8676 -4183.28 45.0446 -26.6048 42.091 -3577.73 ENERGY: 2805 3145.8378 3999.9639 5599.8938 12.1359 -109137.3657 4730.4903 0.0000 0.0000 0.0000 -91649.0440 0.0000 -91649.0440 -91649.0440 0.0000 -3996.0574 -3984.5220 373612.4489 -3996.0574 -3984.5220 LINE MINIMIZER REDUCING GRADIENT FROM 4917.87 TO 4.91787 PRESSURE: 2806 -4202.22 -21.8358 -26.3999 -21.8358 -4187.83 45.0121 -26.3999 45.0121 -3590.2 GPRESSURE: 2806 -4192.4 -24.7536 -26.28 -20.8087 -4179.09 45.0314 -26.6803 42.145 -3580.22 ENERGY: 2806 3145.3679 4001.0952 5599.7848 12.1370 -109141.0552 4731.6499 0.0000 0.0000 0.0000 -91651.0205 0.0000 -91651.0205 -91651.0205 0.0000 -3993.4176 -3983.9011 373612.4489 -3993.4176 -3983.9011 PRESSURE: 2807 -4199.14 -21.0525 -27.1849 -21.0525 -4182.26 45.5758 -27.1849 45.5758 -3591.99 GPRESSURE: 2807 -4192.34 -23.7732 -25.9537 -19.7055 -4174.85 45.0749 -26.7697 42.2531 -3582.7 ENERGY: 2807 3145.7007 4002.4922 5599.6963 12.1782 -109144.7161 4732.8703 0.0000 0.0000 0.0000 -91651.7784 0.0000 -91651.7784 -91651.7784 0.0000 -3991.1293 -3983.2961 373612.4489 -3991.1293 -3983.2961 PRESSURE: 2808 -4194.07 -19.489 -28.602 -19.489 -4172.46 46.6222 -28.602 46.6222 -3596.76 GPRESSURE: 2808 -4192.35 -21.8017 -25.137 -17.4953 -4166.64 45.0848 -26.7883 42.3998 -3587.88 ENERGY: 2808 3148.7746 4006.0833 5599.5813 12.3809 -109152.1029 4735.4949 0.0000 0.0000 0.0000 -91649.7878 0.0000 -91649.7878 -91649.7878 0.0000 -3987.7626 -3982.2900 373612.4489 -3987.7626 -3982.2900 LINE MINIMIZER BRACKET: DX 0.00052396 0.00104792 DU -0.757954 1.99062 DUDX -2651.06 -383.555 4153.93 PRESSURE: 2809 -4198.56 -20.8957 -27.3566 -20.8957 -4181.22 45.6807 -27.3566 45.6807 -3592.38 GPRESSURE: 2809 -4192.33 -23.5763 -25.9013 -19.4845 -4174.03 45.077 -26.8022 42.2662 -3583.19 ENERGY: 2809 3145.8635 4002.8035 5599.6811 12.1913 -109145.4489 4733.1217 0.0000 0.0000 0.0000 -91651.7877 0.0000 -91651.7877 -91651.7877 0.0000 -3990.7181 -3983.1813 373612.4489 -3990.7181 -3983.1813 LINE MINIMIZER BRACKET: DX 0.000104792 0.000943128 DU -0.0093395 1.99996 DUDX -383.555 70.0576 4153.93 PRESSURE: 2810 -4198.67 -20.9254 -27.3127 -20.9254 -4181.44 45.6494 -27.3127 45.6494 -3592.29 GPRESSURE: 2810 -4192.31 -23.6152 -25.9073 -19.5284 -4174.21 45.0679 -26.789 42.2549 -3583.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2810 3145.8249 4002.7341 5599.6844 12.1883 -109145.2828 4733.0662 0.0000 0.0000 0.0000 -91651.7849 0.0000 -91651.7849 -91651.7849 0.0000 -3990.8022 -3983.2012 373612.4489 -3990.8022 -3983.2012 LINE MINIMIZER BRACKET: DX 2.306e-05 0.000943128 DU -0.00284829 1.99996 DUDX -29.797 70.0576 4153.93 PRESSURE: 2811 -4198.58 -20.9017 -27.3426 -20.9017 -4181.25 45.6706 -27.3426 45.6706 -3592.36 GPRESSURE: 2811 -4192.33 -23.5836 -25.8964 -19.493 -4174.06 45.071 -26.7938 42.2596 -3583.16 ENERGY: 2811 3145.8564 4002.7909 5599.6817 12.1907 -109145.4173 4733.1117 0.0000 0.0000 0.0000 -91651.7859 0.0000 -91651.7859 -91651.7859 0.0000 -3990.7317 -3983.1834 373612.4489 -3990.7317 -3983.1834 LINE MINIMIZER BRACKET: DX 4.1729e-06 0.000943128 DU -0.00185778 1.99996 DUDX 51.9572 70.0576 4153.93 PRESSURE: 2812 -4198.56 -20.8957 -27.3566 -20.8957 -4181.22 45.6807 -27.3566 45.6807 -3592.38 GPRESSURE: 2812 -4192.33 -23.5763 -25.9013 -19.4845 -4174.03 45.077 -26.8022 42.2662 -3583.19 ENERGY: 2812 3145.8635 4002.8035 5599.6811 12.1913 -109145.4489 4733.1217 0.0000 0.0000 0.0000 -91651.7877 0.0000 -91651.7877 -91651.7877 0.0000 -3990.7181 -3983.1813 373612.4489 -3990.7181 -3983.1813 LINE MINIMIZER REDUCING GRADIENT FROM 4654.47 TO 4.65447 PRESSURE: 2813 -4191.95 -21.6677 -27.2 -21.6677 -4179.29 44.2457 -27.2 44.2457 -3589.68 GPRESSURE: 2813 -4189.11 -23.7763 -25.5686 -19.9058 -4174.79 43.1493 -26.692 41.3354 -3582.84 ENERGY: 2813 3144.0574 4005.2103 5599.6755 12.1897 -109148.9431 4734.1662 0.0000 0.0000 0.0000 -91653.6439 0.0000 -91653.6439 -91653.6439 0.0000 -3986.9762 -3982.2461 373612.4489 -3986.9762 -3982.2461 PRESSURE: 2814 -4185.61 -22.4076 -27.0874 -22.4076 -4177.73 42.7589 -27.0874 42.7589 -3587.3 GPRESSURE: 2814 -4185.84 -23.94 -25.2718 -20.2916 -4175.59 41.1718 -26.615 40.355 -3582.5 ENERGY: 2814 3142.8186 4007.8762 5599.6844 12.2125 -109152.4086 4735.2628 0.0000 0.0000 0.0000 -91654.5542 0.0000 -91654.5542 -91654.5542 0.0000 -3983.5475 -3981.3126 373612.4489 -3983.5475 -3981.3126 PRESSURE: 2815 -4174.03 -24.0322 -26.8966 -24.0322 -4175.66 39.8511 -26.8966 39.8511 -3583.6 GPRESSURE: 2815 -4179.47 -24.4091 -24.6834 -21.2037 -4177.29 37.2842 -26.4707 38.4585 -3581.98 ENERGY: 2815 3142.0428 4013.9859 5599.7449 12.3311 -109159.3845 4737.6135 0.0000 0.0000 0.0000 -91653.6662 0.0000 -91653.6662 -91653.6662 0.0000 -3977.7637 -3979.5814 373612.4489 -3977.7637 -3979.5814 LINE MINIMIZER BRACKET: DX 0.000497481 0.000994961 DU -0.910326 0.887941 DUDX -2817.33 -979.396 2699.56 PRESSURE: 2816 -4182.44 -22.8344 -27.0233 -22.8344 -4177.09 41.9946 -27.0233 41.9946 -3586.2 GPRESSURE: 2816 -4184.16 -24.0652 -25.1051 -20.5328 -4176.06 40.1529 -26.5661 39.8539 -3582.35 ENERGY: 2816 3142.3965 4009.3743 5599.6947 12.2341 -109154.2407 4735.8574 0.0000 0.0000 0.0000 -91654.6837 0.0000 -91654.6837 -91654.6837 0.0000 -3981.9095 -3980.8552 373612.4489 -3981.9095 -3980.8552 LINE MINIMIZER BRACKET: DX 0.000260296 0.000734665 DU -0.129468 1.01741 DUDX -979.396 -17.295 2699.56 PRESSURE: 2817 -4181.53 -22.9556 -27.0084 -22.9556 -4176.89 41.7863 -27.0084 41.7863 -3585.89 GPRESSURE: 2817 -4183.65 -24.1023 -25.0609 -20.6005 -4176.15 39.8718 -26.5547 39.7196 -3582.3 ENERGY: 2817 3142.3055 4009.8100 5599.6983 12.2414 -109154.7327 4736.0279 0.0000 0.0000 0.0000 -91654.6497 0.0000 -91654.6497 -91654.6497 0.0000 -3981.4383 -3980.7016 373612.4489 -3981.4383 -3980.7016 LINE MINIMIZER BRACKET: DX 0.000260296 7.34665e-05 DU -0.129468 0.0339911 DUDX -979.396 -17.295 254.343 PRESSURE: 2818 -4182.35 -22.844 -27.0204 -22.844 -4177.06 41.9734 -27.0204 41.9734 -3586.17 GPRESSURE: 2818 -4184.11 -24.0663 -25.0993 -20.5372 -4176.06 40.1247 -26.5634 39.8403 -3582.35 ENERGY: 2818 3142.3869 4009.4177 5599.6950 12.2348 -109154.2870 4735.8744 0.0000 0.0000 0.0000 -91654.6782 0.0000 -91654.6782 -91654.6782 0.0000 -3981.8590 -3980.8366 373612.4489 -3981.8590 -3980.8366 LINE MINIMIZER BRACKET: DX 0.000260296 7.34665e-06 DU -0.129468 0.005434 DUDX -979.396 -17.295 9.87765 PRESSURE: 2819 -4182.43 -22.8356 -27.0231 -22.8356 -4177.09 41.9924 -27.0231 41.9924 -3586.2 GPRESSURE: 2819 -4184.15 -24.0655 -25.1047 -20.5334 -4176.06 40.1501 -26.566 39.8525 -3582.35 ENERGY: 2819 3142.3955 4009.3787 5599.6947 12.2341 -109154.2459 4735.8591 0.0000 0.0000 0.0000 -91654.6837 0.0000 -91654.6837 -91654.6837 0.0000 -3981.9050 -3980.8539 373612.4489 -3981.9050 -3980.8539 LINE MINIMIZER BRACKET: DX 7.34665e-07 6.61199e-06 DU -2.94895e-05 0.00546349 DUDX -17.295 -14.5795 9.87765 PRESSURE: 2820 -4182.42 -22.8378 -27.023 -22.8378 -4177.09 41.9915 -27.023 41.9915 -3586.19 GPRESSURE: 2820 -4184.15 -24.067 -25.1043 -20.5352 -4176.06 40.1485 -26.5658 39.8523 -3582.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2820 3142.3947 4009.3826 5599.6948 12.2342 -109154.2507 4735.8607 0.0000 0.0000 0.0000 -91654.6839 0.0000 -91654.6839 -91654.6839 0.0000 -3981.9011 -3980.8530 373612.4489 -3981.9011 -3980.8530 LINE MINIMIZER BRACKET: DX 6.61199e-07 5.95079e-06 DU -0.000180068 0.00564355 DUDX -14.5795 -12.131 9.87765 PRESSURE: 2821 -4182.41 -22.839 -27.0228 -22.839 -4177.08 41.9893 -27.0228 41.9893 -3586.19 GPRESSURE: 2821 -4184.14 -24.0675 -25.1038 -20.5361 -4176.06 40.1458 -26.5656 39.8507 -3582.35 ENERGY: 2821 3142.3939 4009.3861 5599.6948 12.2343 -109154.2544 4735.8620 0.0000 0.0000 0.0000 -91654.6833 0.0000 -91654.6833 -91654.6833 0.0000 -3981.8969 -3980.8513 373612.4489 -3981.8969 -3980.8513 LINE MINIMIZER BRACKET: DX 6.61199e-07 5.95079e-07 DU -0.000180068 0.000553393 DUDX -14.5795 -12.131 -9.92986 PRESSURE: 2822 -4182.42 -22.8378 -27.023 -22.8378 -4177.09 41.9915 -27.023 41.9915 -3586.19 GPRESSURE: 2822 -4184.15 -24.067 -25.1043 -20.5352 -4176.06 40.1485 -26.5658 39.8523 -3582.35 ENERGY: 2822 3142.3947 4009.3826 5599.6948 12.2342 -109154.2507 4735.8607 0.0000 0.0000 0.0000 -91654.6839 0.0000 -91654.6839 -91654.6839 0.0000 -3981.9011 -3980.8530 373612.4489 -3981.9011 -3980.8530 LINE MINIMIZER REDUCING GRADIENT FROM 5192.95 TO 5.19295 PRESSURE: 2823 -4178.33 -24.3657 -26.3418 -24.3657 -4170.27 40.7944 -26.3418 40.7944 -3576.07 GPRESSURE: 2823 -4184.6 -25.0739 -25.0244 -21.9422 -4173.06 40.0478 -26.4862 40.2332 -3577.99 ENERGY: 2823 3140.9419 4011.2184 5599.6982 12.1246 -109157.3830 4736.8767 0.0000 0.0000 0.0000 -91656.5232 0.0000 -91656.5232 -91656.5232 0.0000 -3974.8913 -3978.5510 373612.4489 -3974.8913 -3978.5510 PRESSURE: 2824 -4174.64 -25.8571 -25.6401 -25.8571 -4163.86 39.6419 -25.6401 39.6419 -3566.26 GPRESSURE: 2824 -4185.11 -26.0396 -24.9209 -23.3131 -4170.12 39.9954 -26.3811 40.6561 -3573.61 ENERGY: 2824 3140.2308 4013.3223 5599.7143 12.0332 -109160.5021 4737.9465 0.0000 0.0000 0.0000 -91657.2551 0.0000 -91657.2551 -91657.2551 0.0000 -3968.2527 -3976.2831 373612.4489 -3968.2527 -3976.2831 PRESSURE: 2825 -4168.4 -29.0254 -24.153 -29.0254 -4152.38 37.2211 -24.153 37.2211 -3547.95 GPRESSURE: 2825 -4186.29 -28.1585 -24.6196 -26.2327 -4164.56 39.7683 -26.0628 41.3861 -3565.18 ENERGY: 2825 3141.0345 4018.3327 5599.7839 11.9047 -109166.8534 4740.2489 0.0000 0.0000 0.0000 -91655.5487 0.0000 -91655.5487 -91655.5487 0.0000 -3956.2465 -3972.0095 373612.4489 -3956.2465 -3972.0095 LINE MINIMIZER BRACKET: DX 0.000463215 0.00092643 DU -0.731896 1.70641 DUDX -2830.99 -469.091 4255.74 PRESSURE: 2826 -4173.93 -26.1778 -25.4774 -26.1778 -4162.56 39.3995 -25.4774 39.3995 -3564.32 GPRESSURE: 2826 -4185.21 -26.2542 -24.879 -23.6105 -4169.48 39.9747 -26.3389 40.7334 -3572.73 ENERGY: 2826 3140.1770 4013.7821 5599.7191 12.0168 -109161.1164 4738.1702 0.0000 0.0000 0.0000 -91657.2512 0.0000 -91657.2512 -91657.2512 0.0000 -3966.9327 -3975.8085 373612.4489 -3966.9327 -3975.8085 LINE MINIMIZER BRACKET: DX 0.000463215 9.40239e-05 DU -0.731896 0.00390417 DUDX -2830.99 -469.091 10.4705 PRESSURE: 2827 -4174.34 -25.9919 -25.5565 -25.9919 -4163.28 39.5152 -25.5565 39.5152 -3565.39 GPRESSURE: 2827 -4185.19 -26.1262 -24.8926 -23.4372 -4169.85 39.9704 -26.3522 40.6759 -3573.23 ENERGY: 2827 3140.2023 4013.5321 5599.7164 12.0256 -109160.8086 4738.0490 0.0000 0.0000 0.0000 -91657.2832 0.0000 -91657.2832 -91657.2832 0.0000 -3967.6697 -3976.0896 373612.4489 -3967.6697 -3976.0896 LINE MINIMIZER BRACKET: DX 4.31889e-05 5.08349e-05 DU -0.0281192 0.0320233 DUDX -469.091 -248.793 10.4705 PRESSURE: 2828 -4174.28 -26.0143 -25.5433 -26.0143 -4163.17 39.4998 -25.5433 39.4998 -3565.23 GPRESSURE: 2828 -4185.19 -26.1403 -24.8884 -23.4578 -4169.79 39.9714 -26.3483 40.6848 -3573.15 ENERGY: 2828 3140.1982 4013.5673 5599.7168 12.0243 -109160.8454 4738.0661 0.0000 0.0000 0.0000 -91657.2727 0.0000 -91657.2727 -91657.2727 0.0000 -3967.5580 -3976.0429 373612.4489 -3967.5580 -3976.0429 LINE MINIMIZER BRACKET: DX 4.31889e-05 7.19632e-06 DU -0.0281192 0.0104824 DUDX -469.091 -248.793 -212.097 PRESSURE: 2829 -4174.34 -25.9919 -25.5565 -25.9919 -4163.28 39.5152 -25.5565 39.5152 -3565.39 GPRESSURE: 2829 -4185.19 -26.1262 -24.8926 -23.4372 -4169.85 39.9704 -26.3522 40.6758 -3573.23 ENERGY: 2829 3140.2023 4013.5321 5599.7164 12.0256 -109160.8086 4738.0490 0.0000 0.0000 0.0000 -91657.2832 0.0000 -91657.2832 -91657.2832 0.0000 -3967.6697 -3976.0896 373612.4489 -3967.6697 -3976.0896 LINE MINIMIZER REDUCING GRADIENT FROM 5291.52 TO 5.29152 PRESSURE: 2830 -4171.8 -27.0671 -25.9844 -27.0671 -4161.69 41.1337 -25.9844 41.1337 -3568.21 GPRESSURE: 2830 -4183.5 -25.5603 -24.6228 -22.8934 -4169.17 43.0506 -25.9323 43.5129 -3579.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2830 3139.4592 4014.6584 5599.6825 11.9546 -109164.0725 4739.0688 0.0000 0.0000 0.0000 -91659.2490 0.0000 -91659.2490 -91659.2490 0.0000 -3967.2355 -3977.2792 373612.4489 -3967.2355 -3977.2792 PRESSURE: 2831 -4169.68 -28.1422 -26.4325 -28.1422 -4160.56 42.7308 -26.4325 42.7308 -3571.4 GPRESSURE: 2831 -4181.9 -24.9847 -24.3687 -22.3386 -4168.59 46.1051 -25.5227 46.3185 -3585.15 ENERGY: 2831 3139.2974 4016.0148 5599.6664 11.9143 -109167.3791 4740.1415 0.0000 0.0000 0.0000 -91660.3447 0.0000 -91660.3447 -91660.3447 0.0000 -3967.2157 -3978.5483 373612.4489 -3967.2157 -3978.5483 PRESSURE: 2832 -4166.37 -30.3861 -27.3567 -30.3861 -4159.31 45.9026 -27.3567 45.9026 -3578.83 GPRESSURE: 2832 -4178.61 -23.8889 -23.8748 -21.2785 -4167.41 52.1623 -24.7139 51.8826 -3597.18 ENERGY: 2832 3140.7166 4019.4179 5599.6875 11.9264 -109173.8841 4742.4477 0.0000 0.0000 0.0000 -91659.6880 0.0000 -91659.6880 -91659.6880 0.0000 -3968.1731 -3981.0682 373612.4489 -3968.1731 -3981.0682 LINE MINIMIZER BRACKET: DX 0.0004584 0.0009168 DU -1.09564 0.656685 DUDX -3297.97 -1304.12 2685.11 PRESSURE: 2833 -4168.46 -28.8265 -26.7475 -28.8265 -4160 43.7571 -26.7475 43.7571 -3573.66 GPRESSURE: 2833 -4180.83 -24.5956 -24.2281 -21.9591 -4168.2 48.0664 -25.279 48.1194 -3589.04 ENERGY: 2833 3139.5015 4017.0126 5599.6654 11.9047 -109169.4874 4740.8623 0.0000 0.0000 0.0000 -91660.5409 0.0000 -91660.5409 -91660.5409 0.0000 -3967.3724 -3979.3572 373612.4489 -3967.3724 -3979.3572 LINE MINIMIZER BRACKET: DX 0.000295886 0.000620914 DU -0.196226 0.852911 DUDX -1304.12 -16.9558 2685.11 PRESSURE: 2834 -4168.23 -28.9707 -26.8258 -28.9707 -4159.88 43.9644 -26.8258 43.9644 -3574.14 GPRESSURE: 2834 -4180.61 -24.5138 -24.2111 -21.8817 -4168.1 48.4697 -25.24 48.49 -3589.84 ENERGY: 2834 3139.5751 4017.2341 5599.6662 11.9043 -109169.9202 4741.0164 0.0000 0.0000 0.0000 -91660.5241 0.0000 -91660.5241 -91660.5241 0.0000 -3967.4149 -3979.5190 373612.4489 -3967.4149 -3979.5190 LINE MINIMIZER BRACKET: DX 0.000295886 6.20914e-05 DU -0.196226 0.0167542 DUDX -1304.12 -16.9558 253.174 PRESSURE: 2835 -4168.44 -28.8433 -26.7591 -28.8433 -4159.99 43.7754 -26.7591 43.7754 -3573.7 GPRESSURE: 2835 -4180.81 -24.5895 -24.2302 -21.954 -4168.19 48.1044 -25.2791 48.1542 -3589.12 ENERGY: 2835 3139.5084 4017.0346 5599.6655 11.9046 -109169.5314 4740.8777 0.0000 0.0000 0.0000 -91660.5407 0.0000 -91660.5407 -91660.5407 0.0000 -3967.3771 -3979.3739 373612.4489 -3967.3771 -3979.3739 LINE MINIMIZER BRACKET: DX 0.000295886 6.20914e-06 DU -0.196226 0.00021332 DUDX -1304.12 -16.9558 10.0555 PRESSURE: 2836 -4168.46 -28.8325 -26.7495 -28.8325 -4160 43.7608 -26.7495 43.7608 -3573.67 GPRESSURE: 2836 -4180.83 -24.5978 -24.2285 -21.9614 -4168.2 48.0732 -25.2791 48.1259 -3589.06 ENERGY: 2836 3139.5027 4017.0162 5599.6654 11.9047 -109169.4978 4740.8648 0.0000 0.0000 0.0000 -91660.5440 0.0000 -91660.5440 -91660.5440 0.0000 -3967.3765 -3979.3632 373612.4489 -3967.3765 -3979.3632 LINE MINIMIZER BRACKET: DX 1.0259e-06 5.18324e-06 DU -0.00310905 0.00332237 DUDX -16.9558 -12.4871 10.0555 PRESSURE: 2837 -4168.46 -28.8343 -26.7504 -28.8343 -4160 43.7624 -26.7504 43.7624 -3573.68 GPRESSURE: 2837 -4180.83 -24.5979 -24.2287 -21.9615 -4168.2 48.0765 -25.2792 48.1288 -3589.07 ENERGY: 2837 3139.5032 4017.0181 5599.6654 11.9047 -109169.5021 4740.8661 0.0000 0.0000 0.0000 -91660.5446 0.0000 -91660.5446 -91660.5446 0.0000 -3967.3775 -3979.3654 373612.4489 -3967.3775 -3979.3654 LINE MINIMIZER BRACKET: DX 5.18324e-07 4.66492e-06 DU -0.000641411 0.00396378 DUDX -12.4871 -10.2315 10.0555 PRESSURE: 2838 -4168.45 -28.8339 -26.7534 -28.8339 -4160 43.7612 -26.7534 43.7612 -3573.67 GPRESSURE: 2838 -4180.83 -24.5957 -24.231 -21.9594 -4168.2 48.0767 -25.2812 48.1286 -3589.06 ENERGY: 2838 3139.5038 4017.0197 5599.6654 11.9047 -109169.5018 4740.8673 0.0000 0.0000 0.0000 -91660.5409 0.0000 -91660.5409 -91660.5409 0.0000 -3967.3740 -3979.3629 373612.4489 -3967.3740 -3979.3629 LINE MINIMIZER BRACKET: DX 5.18324e-07 4.66492e-07 DU -0.000641411 0.00370128 DUDX -12.4871 -10.2315 -8.20371 PRESSURE: 2839 -4168.46 -28.8343 -26.7504 -28.8343 -4160 43.7624 -26.7504 43.7624 -3573.68 GPRESSURE: 2839 -4180.83 -24.5979 -24.2287 -21.9615 -4168.2 48.0765 -25.2792 48.1288 -3589.07 ENERGY: 2839 3139.5032 4017.0181 5599.6654 11.9047 -109169.5021 4740.8661 0.0000 0.0000 0.0000 -91660.5446 0.0000 -91660.5446 -91660.5446 0.0000 -3967.3775 -3979.3654 373612.4489 -3967.3775 -3979.3654 LINE MINIMIZER REDUCING GRADIENT FROM 5306.49 TO 5.30649 PRESSURE: 2840 -4170.08 -29.0397 -28.0499 -29.0397 -4162.24 45.3116 -28.0499 45.3116 -3574.78 GPRESSURE: 2840 -4180.63 -24.3863 -25.2882 -21.8043 -4169.17 47.7057 -26.2969 48.0617 -3587.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840 3139.2689 4017.1683 5599.5923 11.9359 -109172.2174 4741.8315 0.0000 0.0000 0.0000 -91662.4206 0.0000 -91662.4206 -91662.4206 0.0000 -3969.0368 -3978.9587 373612.4489 -3969.0368 -3978.9587 PRESSURE: 2841 -4172.16 -29.2932 -29.3494 -29.2932 -4164.99 46.8926 -29.3494 46.8926 -3576.33 GPRESSURE: 2841 -4180.55 -24.2237 -26.3522 -21.6896 -4170.28 47.3634 -27.3158 48.0234 -3585.17 ENERGY: 2841 3139.5428 4017.5136 5599.5322 11.9867 -109175.0266 4742.8494 0.0000 0.0000 0.0000 -91663.6019 0.0000 -91663.6019 -91663.6019 0.0000 -3971.1592 -3978.6652 373612.4489 -3971.1592 -3978.6652 PRESSURE: 2842 -4177.25 -29.6823 -31.9042 -29.6823 -4171.49 50.0327 -31.9042 50.0327 -3580.39 GPRESSURE: 2842 -4180.25 -23.7604 -28.4477 -21.3236 -4172.43 46.6388 -29.3198 47.9059 -3581.33 ENERGY: 2842 3141.6159 4018.7895 5599.4514 12.1476 -109180.5248 4745.0448 0.0000 0.0000 0.0000 -91663.4755 0.0000 -91663.4755 -91663.4755 0.0000 -3976.3763 -3978.0033 373612.4489 -3976.3763 -3978.0033 LINE MINIMIZER BRACKET: DX 0.000436678 0.000873356 DU -1.18135 0.126405 DUDX -3496.16 -1684.37 1944.88 PRESSURE: 2843 -4174.26 -29.4608 -30.5131 -29.4608 -4167.74 48.3262 -30.5131 48.3262 -3577.98 GPRESSURE: 2843 -4180.34 -23.9994 -27.3038 -21.511 -4171.21 47.019 -28.2247 47.9592 -3583.35 ENERGY: 2843 3140.2446 4018.0041 5599.4885 12.0510 -109177.5091 4743.8337 0.0000 0.0000 0.0000 -91663.8872 0.0000 -91663.8872 -91663.8872 0.0000 -3973.3290 -3978.3002 373612.4489 -3973.3290 -3978.3002 LINE MINIMIZER BRACKET: DX 0.000402124 0.000471232 DU -0.285258 0.411664 DUDX -1684.37 -14.4318 1944.88 PRESSURE: 2844 -4174.54 -29.4867 -30.6508 -29.4867 -4168.1 48.4974 -30.6508 48.4974 -3578.19 GPRESSURE: 2844 -4180.33 -23.9798 -27.4171 -21.4966 -4171.34 46.9811 -28.3328 47.9551 -3583.13 ENERGY: 2844 3140.3551 4018.0724 5599.4841 12.0596 -109177.8059 4743.9520 0.0000 0.0000 0.0000 -91663.8827 0.0000 -91663.8827 -91663.8827 0.0000 -3973.6097 -3978.2653 373612.4489 -3973.6097 -3978.2653 LINE MINIMIZER BRACKET: DX 0.000402124 4.71232e-05 DU -0.285258 0.00448481 DUDX -1684.37 -14.4318 181.4 PRESSURE: 2845 -4174.29 -29.4606 -30.5282 -29.4606 -4167.79 48.3416 -30.5282 48.3416 -3578 GPRESSURE: 2845 -4180.34 -23.9947 -27.3165 -21.5065 -4171.23 47.0132 -28.2371 47.9575 -3583.33 ENERGY: 2845 3140.2554 4018.0108 5599.4880 12.0519 -109177.5433 4743.8455 0.0000 0.0000 0.0000 -91663.8918 0.0000 -91663.8918 -91663.8918 0.0000 -3973.3617 -3978.3014 373612.4489 -3973.3617 -3978.3014 LINE MINIMIZER BRACKET: DX 4.71232e-06 4.24108e-05 DU -0.00454859 0.00903339 DUDX -14.4318 5.14251 181.4 LINE MINIMIZER REDUCING GRADIENT FROM 4635.82 TO 4.63582 PRESSURE: 2846 -4174.76 -29.0711 -28.4709 -29.0711 -4167.36 46.9007 -28.4709 46.9007 -3578.21 GPRESSURE: 2846 -4178.81 -24.8118 -26.9504 -22.8816 -4170.02 46.0088 -27.8346 46.8773 -3582 ENERGY: 2846 3140.5911 4016.0473 5599.3925 12.0437 -109178.4346 4744.6995 0.0000 0.0000 0.0000 -91665.6606 0.0000 -91665.6606 -91665.6606 0.0000 -3973.4435 -3976.9453 373612.4489 -3973.4435 -3976.9453 PRESSURE: 2847 -4175.55 -28.6563 -26.3934 -28.6563 -4167.28 45.4483 -26.3934 45.4483 -3578.69 GPRESSURE: 2847 -4177.3 -25.5992 -26.5567 -24.2192 -4168.84 44.9844 -27.411 45.7828 -3580.67 ENERGY: 2847 3141.4133 4014.2626 5599.3083 12.0534 -109179.3181 4745.5955 0.0000 0.0000 0.0000 -91666.6850 0.0000 -91666.6850 -91666.6850 0.0000 -3973.8380 -3975.6041 373612.4489 -3973.8380 -3975.6041 PRESSURE: 2848 -4177.96 -27.8269 -22.2414 -27.8269 -4168.11 42.6055 -22.2414 42.6055 -3580.59 GPRESSURE: 2848 -4174.24 -27.1454 -25.7804 -26.867 -4166.56 42.9837 -26.5614 43.644 -3578.1 ENERGY: 2848 3144.5186 4011.2293 5599.1735 12.1260 -109181.0497 4747.5146 0.0000 0.0000 0.0000 -91666.4878 0.0000 -91666.4878 -91666.4878 0.0000 -3975.5517 -3972.9685 373612.4489 -3975.5517 -3972.9685 LINE MINIMIZER BRACKET: DX 0.000455834 0.000911667 DU -1.02445 0.197234 DUDX -3015.16 -1394.31 1850.95 PRESSURE: 2849 -4176.43 -28.284 -24.6086 -28.284 -4167.43 44.2272 -24.6086 44.2272 -3579.41 GPRESSURE: 2849 -4175.97 -26.2605 -26.2336 -25.3574 -4167.8 44.1318 -27.0552 44.8677 -3579.59 ENERGY: 2849 3142.5183 4012.8620 5599.2444 12.0761 -109180.0677 4746.4052 0.0000 0.0000 0.0000 -91666.9617 0.0000 -91666.9617 -91666.9617 0.0000 -3974.4225 -3974.4513 373612.4489 -3974.4225 -3974.4513 LINE MINIMIZER BRACKET: DX 0.000394606 0.000517062 DU -0.276646 0.473879 DUDX -1394.31 9.72163 1850.95 PRESSURE: 2850 -4176.34 -28.3163 -24.7939 -28.3163 -4167.39 44.3498 -24.7939 44.3498 -3579.33 GPRESSURE: 2850 -4176.11 -26.1896 -26.2723 -25.2386 -4167.88 44.2172 -27.0983 44.9593 -3579.7 TIMING: 2850 CPU: 464.352, 0.160087/step Wall: 464.352, 0.160087/step, 0.0511388 hours remaining, 2588.492188 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 3142.3914 4012.9960 5599.2504 12.0733 -109179.9908 4746.3228 0.0000 0.0000 0.0000 -91666.9570 0.0000 -91666.9570 -91666.9570 0.0000 -3974.3514 -3974.5639 373612.4489 -3974.3514 -3974.5639 LINE MINIMIZER BRACKET: DX 3.94606e-05 0.000517062 DU -0.00469689 0.473879 DUDX -130.764 9.72163 1850.95 PRESSURE: 2851 -4176.43 -28.2903 -24.6299 -28.2903 -4167.43 44.2393 -24.6299 44.2393 -3579.4 GPRESSURE: 2851 -4175.98 -26.2564 -26.2403 -25.3487 -4167.81 44.1398 -27.0624 44.8766 -3579.6 ENERGY: 2851 3142.5054 4012.8753 5599.2450 12.0758 -109180.0615 4746.3970 0.0000 0.0000 0.0000 -91666.9630 0.0000 -91666.9630 -91666.9630 0.0000 -3974.4169 -3974.4642 373612.4489 -3974.4169 -3974.4642 LINE MINIMIZER BRACKET: DX 3.55145e-05 3.94606e-06 DU -0.0060061 0.0013092 DUDX -130.764 -4.32896 9.72163 LINE MINIMIZER REDUCING GRADIENT FROM 5421.38 TO 5.42138 PRESSURE: 2852 -4180.17 -26.8179 -23.7062 -26.8179 -4170.28 42.8287 -23.7062 42.8287 -3585.79 GPRESSURE: 2852 -4177.47 -25.6348 -26.615 -25.0826 -4169.82 42.8775 -26.8709 43.6963 -3584.97 ENERGY: 2852 3142.8327 4010.5170 5599.1408 12.0844 -109180.7403 4747.4783 0.0000 0.0000 0.0000 -91668.6872 0.0000 -91668.6872 -91668.6872 0.0000 -3978.7461 -3977.4216 373612.4489 -3978.7461 -3977.4216 PRESSURE: 2853 -4184.35 -25.3244 -22.7655 -25.3244 -4173.49 41.3986 -22.7655 41.3986 -3592.64 GPRESSURE: 2853 -4179.08 -24.9824 -26.9691 -24.7909 -4171.87 41.5877 -26.6543 42.4876 -3590.49 ENERGY: 2853 3143.8301 4008.3958 5599.0530 12.1233 -109181.4548 4748.6057 0.0000 0.0000 0.0000 -91669.4468 0.0000 -91669.4468 -91669.4468 0.0000 -3983.4931 -3980.4793 373612.4489 -3983.4931 -3980.4793 PRESSURE: 2854 -4193.68 -22.3882 -20.9568 -22.3882 -4181.1 38.6172 -20.9568 38.6172 -3607.37 GPRESSURE: 2854 -4182.27 -23.7239 -27.7475 -24.2367 -4176.17 39.0683 -26.2859 40.1288 -3601.64 ENERGY: 2854 3147.8369 4004.8655 5598.9282 12.2924 -109182.8080 4751.0001 0.0000 0.0000 0.0000 -91667.8849 0.0000 -91667.8849 -91667.8849 0.0000 -3994.0514 -3986.6955 373612.4489 -3994.0514 -3986.6955 LINE MINIMIZER BRACKET: DX 0.000410815 0.00082163 DU -0.759557 1.56191 DUDX -2981.33 -538.928 4353.67 PRESSURE: 2855 -4185.32 -25.0076 -22.5653 -25.0076 -4174.24 41.09 -22.5653 41.09 -3594.21 GPRESSURE: 2855 -4179.44 -24.8498 -27.0548 -24.7379 -4172.32 41.3121 -26.6151 42.2288 -3591.73 ENERGY: 2855 3144.1408 4007.9593 5599.0359 12.1360 -109181.6095 4748.8610 0.0000 0.0000 0.0000 -91669.4764 0.0000 -91669.4764 -91669.4764 0.0000 -3984.5898 -3981.1587 373612.4489 -3984.5898 -3981.1587 LINE MINIMIZER BRACKET: DX 9.07407e-05 0.000730889 DU -0.0296531 1.59156 DUDX -538.928 0.819134 4353.67 LINE MINIMIZER REDUCING GRADIENT FROM 4234.72 TO 4.23472 PRESSURE: 2856 -4183.14 -23.7832 -22.3488 -23.7832 -4171.79 42.3252 -22.3488 42.3252 -3592.8 GPRESSURE: 2856 -4175.74 -22.8774 -26.8498 -23.0842 -4168.44 41.9987 -25.4798 43.3059 -3589.55 ENERGY: 2856 3144.5308 4006.2591 5598.9314 12.0846 -109182.4267 4749.6217 0.0000 0.0000 0.0000 -91670.9991 0.0000 -91670.9991 -91670.9991 0.0000 -3982.5732 -3977.9111 373612.4489 -3982.5732 -3977.9111 PRESSURE: 2857 -4181.34 -22.6079 -22.1503 -22.6079 -4169.72 43.5454 -22.1503 43.5454 -3591.72 GPRESSURE: 2857 -4172.19 -20.9522 -26.6628 -21.4744 -4164.68 42.6626 -24.3583 44.3543 -3587.47 ENERGY: 2857 3145.4145 4004.7421 5598.8380 12.0464 -109183.3253 4750.4144 0.0000 0.0000 0.0000 -91671.8699 0.0000 -91671.8699 -91671.8699 0.0000 -3980.9290 -3974.7787 373612.4489 -3980.9290 -3974.7787 PRESSURE: 2858 -4178.53 -20.2087 -21.786 -20.2087 -4166.48 46.0573 -21.786 46.0573 -3590.23 GPRESSURE: 2858 -4165.09 -17.0486 -26.3156 -18.2021 -4157.24 44.0222 -22.1536 46.4833 -3583.22 ENERGY: 2858 3148.6635 4002.2583 5598.6844 12.0098 -109185.0369 4752.0962 0.0000 0.0000 0.0000 -91671.3248 0.0000 -91671.3248 -91671.3248 0.0000 -3978.4158 -3968.5184 373612.4489 -3978.4158 -3968.5184 LINE MINIMIZER BRACKET: DX 0.000455995 0.00091199 DU -0.870863 0.545181 DUDX -2628.23 -1020.93 2196.61 PRESSURE: 2859 -4180.38 -21.853 -22.065 -21.853 -4168.55 44.3453 -22.065 44.3453 -3591.18 GPRESSURE: 2859 -4169.99 -19.7233 -26.5821 -20.4457 -4162.3 43.1036 -23.6932 45.0382 -3586.17 ENERGY: 2859 3146.2258 4003.8796 5598.7847 12.0291 -109183.8907 4750.9309 0.0000 0.0000 0.0000 -91672.0405 0.0000 -91672.0405 -91672.0405 0.0000 -3980.0386 -3972.8179 373612.4489 -3980.0386 -3972.8179 LINE MINIMIZER BRACKET: DX 0.000287596 0.000624394 DU -0.1706 0.715781 DUDX -1020.93 -6.77845 2196.61 PRESSURE: 2860 -4180.15 -21.6869 -22.0169 -21.6869 -4168.33 44.5174 -22.0169 44.5174 -3591.06 GPRESSURE: 2860 -4169.47 -19.4553 -26.5354 -20.2187 -4161.8 43.1967 -23.5181 45.1845 -3585.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2860 3146.4279 4003.7020 5598.7738 12.0261 -109183.9980 4751.0447 0.0000 0.0000 0.0000 -91672.0236 0.0000 -91672.0236 -91672.0236 0.0000 -3979.8445 -3972.3767 373612.4489 -3979.8445 -3972.3767 LINE MINIMIZER BRACKET: DX 0.000287596 6.24394e-05 DU -0.1706 0.0169183 DUDX -1020.93 -6.77845 213.471 PRESSURE: 2861 -4180.36 -21.8358 -22.0611 -21.8358 -4168.53 44.3623 -22.0611 44.3623 -3591.17 GPRESSURE: 2861 -4169.94 -19.6956 -26.5783 -20.4224 -4162.25 43.1131 -23.6766 45.0528 -3586.14 ENERGY: 2861 3146.2456 4003.8617 5598.7836 12.0288 -109183.9017 4750.9422 0.0000 0.0000 0.0000 -91672.0398 0.0000 -91672.0398 -91672.0398 0.0000 -3980.0193 -3972.7741 373612.4489 -3980.0193 -3972.7741 LINE MINIMIZER BRACKET: DX 0.000287596 6.24394e-06 DU -0.1706 0.000769552 DUDX -1020.93 -6.77845 15.2358 PRESSURE: 2862 -4180.38 -21.8506 -22.0647 -21.8506 -4168.55 44.3456 -22.0647 44.3456 -3591.18 GPRESSURE: 2862 -4169.98 -19.7198 -26.5818 -20.4424 -4162.3 43.1031 -23.6917 45.0382 -3586.16 ENERGY: 2862 3146.2277 4003.8778 5598.7846 12.0291 -109183.8930 4750.9320 0.0000 0.0000 0.0000 -91672.0417 0.0000 -91672.0417 -91672.0417 0.0000 -3980.0379 -3972.8148 373612.4489 -3980.0379 -3972.8148 LINE MINIMIZER BRACKET: DX 6.24394e-07 5.61954e-06 DU -0.00117908 0.00194863 DUDX -6.77845 -4.57815 15.2358 PRESSURE: 2863 -4180.38 -21.8491 -22.0645 -21.8491 -4168.55 44.3471 -22.0645 44.3471 -3591.18 GPRESSURE: 2863 -4169.98 -19.7174 -26.5815 -20.4404 -4162.29 43.104 -23.6904 45.0396 -3586.16 ENERGY: 2863 3146.2295 4003.8762 5598.7845 12.0291 -109183.8941 4750.9330 0.0000 0.0000 0.0000 -91672.0417 0.0000 -91672.0417 -91672.0417 0.0000 -3980.0363 -3972.8109 373612.4489 -3980.0363 -3972.8109 LINE MINIMIZER BRACKET: DX 5.61954e-07 5.05759e-06 DU -5.31958e-06 0.00195395 DUDX -4.57815 -2.59614 15.2358 LINE MINIMIZER REDUCING GRADIENT FROM 4734 TO 4.734 PRESSURE: 2864 -4180.54 -20.5377 -23.434 -20.5377 -4171.34 43.2679 -23.434 43.2679 -3591.5 GPRESSURE: 2864 -4170.33 -18.7992 -27.4299 -19.3597 -4163.65 42.2926 -24.2404 44.507 -3584.96 ENERGY: 2864 3146.5420 4003.2528 5598.6933 11.9862 -109185.8713 4751.7513 0.0000 0.0000 0.0000 -91673.6457 0.0000 -91673.6457 -91673.6457 0.0000 -3981.1264 -3972.9800 373612.4489 -3981.1264 -3972.9800 PRESSURE: 2865 -4180.98 -19.2459 -24.8031 -19.2459 -4174.45 42.2531 -24.8031 42.2531 -3592.13 GPRESSURE: 2865 -4170.7 -17.8959 -28.2838 -18.294 -4165.06 41.5326 -24.7936 44.0288 -3583.79 ENERGY: 2865 3147.3284 4002.7935 5598.6119 11.9597 -109187.8513 4752.6034 0.0000 0.0000 0.0000 -91674.5544 0.0000 -91674.5544 -91674.5544 0.0000 -3982.5204 -3973.1831 373612.4489 -3982.5204 -3973.1831 PRESSURE: 2866 -4182.93 -16.5335 -27.6015 -16.5335 -4181.61 40.2109 -27.6015 40.2109 -3594.39 GPRESSURE: 2866 -4171.68 -15.9551 -30.0582 -16.025 -4167.96 39.966 -25.9638 43.0266 -3581.71 ENERGY: 2866 3150.3232 4002.3678 5598.4788 11.9553 -109191.9083 4754.4093 0.0000 0.0000 0.0000 -91674.3740 0.0000 -91674.3740 -91674.3740 0.0000 -3986.3114 -3973.7826 373612.4489 -3986.3114 -3973.7826 LINE MINIMIZER BRACKET: DX 0.000417863 0.000835726 DU -0.908663 0.180417 DUDX -3065.61 -1397.24 1941.18 PRESSURE: 2867 -4181.71 -18.0744 -26.0404 -18.0744 -4177.37 41.3756 -26.0404 41.3756 -3592.99 GPRESSURE: 2867 -4171.14 -17.0587 -29.0762 -17.317 -4166.27 40.8693 -25.3252 43.6067 -3582.9 ENERGY: 2867 3148.3926 4002.5285 5598.5494 11.9498 -109189.6186 4753.3688 0.0000 0.0000 0.0000 -91674.8294 0.0000 -91674.8294 -91674.8294 0.0000 -3984.0251 -3973.4374 373612.4489 -3984.0251 -3973.4374 LINE MINIMIZER BRACKET: DX 0.000361941 0.000473785 DU -0.275076 0.455493 DUDX -1397.24 48.3372 1941.18 PRESSURE: 2868 -4181.64 -18.1905 -25.9277 -18.1905 -4177.07 41.4654 -25.9277 41.4654 -3592.9 GPRESSURE: 2868 -4171.11 -17.1402 -29.0093 -17.4131 -4166.15 40.9393 -25.2833 43.6511 -3583 ENERGY: 2868 3148.2702 4002.5494 5598.5553 11.9502 -109189.4495 4753.2912 0.0000 0.0000 0.0000 -91674.8332 0.0000 -91674.8332 -91674.8332 0.0000 -3983.8725 -3973.4195 373612.4489 -3983.8725 -3973.4195 LINE MINIMIZER BRACKET: DX 0.000325747 3.61941e-05 DU -0.278799 0.00372281 DUDX -1397.24 -96.2169 48.3372 PRESSURE: 2869 -4181.66 -18.1583 -25.9538 -18.1583 -4177.15 41.4418 -25.9538 41.4418 -3592.93 GPRESSURE: 2869 -4171.12 -17.1164 -29.0245 -17.385 -4166.19 40.9206 -25.2922 43.6387 -3582.98 ENERGY: 2869 3148.2995 4002.5443 5598.5539 11.9501 -109189.4935 4753.3099 0.0000 0.0000 0.0000 -91674.8358 0.0000 -91674.8358 -91674.8358 0.0000 -3983.9123 -3973.4270 373612.4489 -3983.9123 -3973.4270 LINE MINIMIZER BRACKET: DX 8.74674e-06 2.74474e-05 DU -0.00267373 0.00639654 DUDX -96.2169 -61.2977 48.3372 PRESSURE: 2870 -4181.66 -18.1486 -25.9636 -18.1486 -4177.17 41.4357 -25.9636 41.4357 -3592.93 GPRESSURE: 2870 -4171.12 -17.1094 -29.0309 -17.3771 -4166.19 40.916 -25.2964 43.6363 -3582.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2870 3148.3091 4002.5426 5598.5534 11.9501 -109189.5054 4753.3160 0.0000 0.0000 0.0000 -91674.8342 0.0000 -91674.8342 -91674.8342 0.0000 -3983.9229 -3973.4271 373612.4489 -3983.9229 -3973.4271 LINE MINIMIZER BRACKET: DX 8.74674e-06 2.85798e-06 DU -0.00267373 0.00165768 DUDX -96.2169 -61.2977 -49.8846 PRESSURE: 2871 -4181.66 -18.1583 -25.9538 -18.1583 -4177.15 41.4418 -25.9538 41.4418 -3592.93 GPRESSURE: 2871 -4171.12 -17.1164 -29.0245 -17.385 -4166.19 40.9206 -25.2922 43.6387 -3582.98 ENERGY: 2871 3148.2995 4002.5443 5598.5539 11.9501 -109189.4935 4753.3099 0.0000 0.0000 0.0000 -91674.8358 0.0000 -91674.8358 -91674.8358 0.0000 -3983.9123 -3973.4270 373612.4489 -3983.9123 -3973.4270 LINE MINIMIZER REDUCING GRADIENT FROM 4642.55 TO 4.64255 PRESSURE: 2872 -4176.51 -18.0634 -26.773 -18.0634 -4172.03 41.9654 -26.773 41.9654 -3592.23 GPRESSURE: 2872 -4167.29 -17.525 -29.1422 -18.005 -4161.84 40.8878 -25.5571 43.7627 -3583.35 ENERGY: 2872 3147.7901 4002.6883 5598.4927 11.9476 -109191.4142 4754.0623 0.0000 0.0000 0.0000 -91676.4332 0.0000 -91676.4332 -91676.4332 0.0000 -3980.2566 -3970.8276 373612.4489 -3980.2566 -3970.8276 PRESSURE: 2873 -4171.57 -17.9603 -27.593 -17.9603 -4167.18 42.5425 -27.593 42.5425 -3591.83 GPRESSURE: 2873 -4163.41 -17.9249 -29.2604 -18.6165 -4157.47 40.8948 -25.822 43.9246 -3583.76 ENERGY: 2873 3147.7812 4002.9762 5598.4422 11.9666 -109193.2945 4754.8492 0.0000 0.0000 0.0000 -91677.2792 0.0000 -91677.2792 -91677.2792 0.0000 -3976.8573 -3968.2148 373612.4489 -3976.8573 -3968.2148 PRESSURE: 2874 -4162.69 -17.7383 -29.1809 -17.7383 -4158.34 43.7552 -29.1809 43.7552 -3591.97 GPRESSURE: 2874 -4155.84 -18.7206 -29.4432 -19.8215 -4148.78 40.9356 -26.3009 44.2719 -3584.74 ENERGY: 2874 3149.2629 4003.9839 5598.3727 12.0693 -109197.0992 4756.5270 0.0000 0.0000 0.0000 -91676.8834 0.0000 -91676.8834 -91676.8834 0.0000 -3970.9997 -3963.1207 373612.4489 -3970.9997 -3963.1207 LINE MINIMIZER BRACKET: DX 0.000417454 0.000834908 DU -0.845949 0.395731 DUDX -2945.8 -1249.83 2140.83 PRESSURE: 2875 -4168.19 -17.872 -28.177 -17.872 -4163.82 42.9675 -28.177 42.9675 -3591.73 GPRESSURE: 2875 -4160.63 -18.204 -29.3358 -19.0462 -4154.29 40.9027 -26.0047 44.0422 -3584.09 ENERGY: 2875 3148.0874 4003.2750 5598.4122 11.9938 -109194.6569 4755.4414 0.0000 0.0000 0.0000 -91677.4472 0.0000 -91677.4472 -91677.4472 0.0000 -3974.5784 -3966.3370 373612.4489 -3974.5784 -3966.3370 LINE MINIMIZER BRACKET: DX 0.000302671 0.000532237 DU -0.168009 0.563739 DUDX -1249.83 -20.5509 2140.83 PRESSURE: 2876 -4167.64 -17.8939 -28.2602 -17.8939 -4163.24 43.0429 -28.2602 43.0429 -3591.72 GPRESSURE: 2876 -4160.17 -18.2913 -29.3286 -19.158 -4153.73 40.9031 -26.0173 44.0635 -3584.14 ENERGY: 2876 3148.1684 4003.3353 5598.4075 11.9998 -109194.9019 4755.5475 0.0000 0.0000 0.0000 -91677.4436 0.0000 -91677.4436 -91677.4436 0.0000 -3974.1994 -3966.0135 373612.4489 -3974.1994 -3966.0135 LINE MINIMIZER BRACKET: DX 0.000302671 5.32237e-05 DU -0.168009 0.00360515 DUDX -1249.83 -20.5509 195.657 PRESSURE: 2877 -4168.13 -17.8716 -28.1838 -17.8716 -4163.75 42.974 -28.1838 42.974 -3591.73 GPRESSURE: 2877 -4160.58 -18.2109 -29.3317 -19.0564 -4154.23 40.9005 -26.0028 44.0427 -3584.09 ENERGY: 2877 3148.0964 4003.2819 5598.4116 11.9945 -109194.6859 4755.4537 0.0000 0.0000 0.0000 -91677.4478 0.0000 -91677.4478 -91677.4478 0.0000 -3974.5345 -3966.2999 373612.4489 -3974.5345 -3966.2999 LINE MINIMIZER BRACKET: DX 6.19457e-06 4.70292e-05 DU -0.000637029 0.00424217 DUDX -20.5509 4.6159 195.657 LINE MINIMIZER REDUCING GRADIENT FROM 5005.79 TO 5.00579 PRESSURE: 2878 -4169.07 -17.8312 -29.4601 -17.8312 -4163.43 43.5658 -29.4601 43.5658 -3587.3 GPRESSURE: 2878 -4162.69 -17.6235 -30.3811 -19.2795 -4155.8 41.7387 -26.822 44.8442 -3582.05 ENERGY: 2878 3147.1681 4004.4470 5598.3633 12.0311 -109197.3322 4756.2658 0.0000 0.0000 0.0000 -91679.0568 0.0000 -91679.0568 -91679.0568 0.0000 -3973.2673 -3966.8462 373612.4489 -3973.2673 -3966.8462 PRESSURE: 2879 -4170.37 -17.7698 -30.7785 -17.7698 -4163.51 44.1466 -30.7785 44.1466 -3583.23 GPRESSURE: 2879 -4164.87 -17.0079 -31.4773 -19.4799 -4157.48 42.555 -27.6871 45.6232 -3580.08 ENERGY: 2879 3146.6923 4005.7597 5598.3225 12.0792 -109200.0361 4757.1162 0.0000 0.0000 0.0000 -91680.0662 0.0000 -91680.0662 -91680.0662 0.0000 -3972.3721 -3967.4751 373612.4489 -3972.3721 -3967.4751 PRESSURE: 2880 -4174.01 -17.7121 -33.2579 -17.7121 -4164.7 45.3041 -33.2579 45.3041 -3575.95 GPRESSURE: 2880 -4169.38 -15.8413 -33.5221 -19.9502 -4160.96 44.1634 -29.2787 47.1582 -3576.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880 3147.0981 4008.8280 5598.2630 12.2097 -109205.4764 4758.9322 0.0000 0.0000 0.0000 -91680.1455 0.0000 -91680.1455 -91680.1455 0.0000 -3971.5533 -3968.8330 373612.4489 -3971.5533 -3968.8330 PRESSURE: 2881 -4185.04 -17.5732 -38.2069 -17.5732 -4170.85 47.6463 -38.2069 47.6463 -3564.8 GPRESSURE: 2881 -4178.63 -13.4805 -37.6455 -20.8403 -4168.22 47.2971 -32.4791 50.1437 -3568.34 ENERGY: 2881 3153.3422 4016.7368 5598.2324 12.6069 -109216.2593 4763.0270 0.0000 0.0000 0.0000 -91672.3141 0.0000 -91672.3141 -91672.3141 0.0000 -3973.5647 -3971.7298 373612.4489 -3973.5647 -3971.7298 LINE MINIMIZER BRACKET: DX 0.000782772 0.00156554 DU -0.0793291 7.83143 DUDX -1662.32 1681.56 8377.67 PRESSURE: 2882 -4172.14 -17.7806 -32.0734 -17.7806 -4163.97 44.7393 -32.0734 44.7393 -3579.29 GPRESSURE: 2882 -4167.25 -16.4338 -32.5398 -19.7685 -4159.29 43.3893 -28.5096 46.4204 -3578.05 ENERGY: 2882 3146.6812 4007.3075 5598.2873 12.1425 -109202.9256 4758.0566 0.0000 0.0000 0.0000 -91680.4504 0.0000 -91680.4504 -91680.4504 0.0000 -3971.7989 -3968.1970 373612.4489 -3971.7989 -3968.1970 LINE MINIMIZER BRACKET: DX 0.000413633 0.000369139 DU -0.384233 0.304904 DUDX -1662.32 104.312 1681.56 PRESSURE: 2883 -4171.96 -17.785 -31.9443 -17.785 -4163.91 44.6779 -31.9443 44.6779 -3579.67 GPRESSURE: 2883 -4167.01 -16.4976 -32.4341 -19.7462 -4159.12 43.305 -28.4287 46.3381 -3578.26 ENERGY: 2883 3146.6596 4007.1453 5598.2905 12.1356 -109202.6415 4757.9607 0.0000 0.0000 0.0000 -91680.4499 0.0000 -91680.4499 -91680.4499 0.0000 -3971.8456 -3968.1288 373612.4489 -3971.8456 -3968.1288 LINE MINIMIZER BRACKET: DX 4.13633e-05 0.000369139 DU -0.000495809 0.304904 DUDX -72.3743 104.312 1681.56 PRESSURE: 2884 -4172.06 -17.779 -32.0207 -17.779 -4163.93 44.7112 -32.0207 44.7112 -3579.46 GPRESSURE: 2884 -4167.14 -16.4584 -32.4972 -19.7549 -4159.2 43.3511 -28.4787 46.3831 -3578.15 ENERGY: 2884 3146.6709 4007.2345 5598.2887 12.1394 -109202.7954 4758.0135 0.0000 0.0000 0.0000 -91680.4483 0.0000 -91680.4483 -91680.4483 0.0000 -3971.8165 -3968.1635 373612.4489 -3971.8165 -3968.1635 LINE MINIMIZER BRACKET: DX 1.855e-05 0.000369139 DU -0.00212574 0.304904 DUDX 25.0948 104.312 1681.56 PRESSURE: 2885 -4172.14 -17.7806 -32.0734 -17.7806 -4163.97 44.7393 -32.0734 44.7393 -3579.29 GPRESSURE: 2885 -4167.25 -16.4338 -32.5398 -19.7685 -4159.29 43.3893 -28.5096 46.4204 -3578.05 ENERGY: 2885 3146.6812 4007.3075 5598.2873 12.1425 -109202.9256 4758.0566 0.0000 0.0000 0.0000 -91680.4504 0.0000 -91680.4504 -91680.4504 0.0000 -3971.7989 -3968.1970 373612.4489 -3971.7989 -3968.1970 LINE MINIMIZER REDUCING GRADIENT FROM 6061.63 TO 6.06163 PRESSURE: 2886 -4168.56 -20.1687 -31.8615 -20.1687 -4157.52 40.6645 -31.8615 40.6645 -3578.72 GPRESSURE: 2886 -4166.45 -18.4695 -32.2048 -22.9992 -4156.13 40.3102 -28.2836 42.5105 -3579.31 ENERGY: 2886 3144.7409 4010.3287 5598.1784 12.2178 -109209.0726 4760.4105 0.0000 0.0000 0.0000 -91683.1964 0.0000 -91683.1964 -91683.1964 0.0000 -3968.2671 -3967.2969 373612.4489 -3968.2671 -3967.2969 PRESSURE: 2887 -4166.64 -22.5526 -31.5588 -22.5526 -4152.63 36.58 -31.5588 36.58 -3579.66 GPRESSURE: 2887 -4165.9 -20.515 -31.7771 -26.2253 -4153.04 37.1552 -27.9372 38.5291 -3580.67 ENERGY: 2887 3144.8538 4014.0565 5598.1042 12.3340 -109215.2758 4762.9496 0.0000 0.0000 0.0000 -91682.9779 0.0000 -91682.9779 -91682.9779 0.0000 -3966.3070 -3966.5359 373612.4489 -3966.3070 -3966.5359 LINE MINIMIZER BRACKET: DX 0.000696891 0.000696891 DU -2.74603 0.218576 DUDX -6061.63 -1764.85 2539.81 PRESSURE: 2888 -4167.56 -21.146 -31.7213 -21.146 -4155.25 38.94 -31.7213 38.94 -3578.94 GPRESSURE: 2888 -4166.21 -19.3009 -32.0126 -24.335 -4154.81 38.9879 -28.1276 40.8424 -3579.88 ENERGY: 2888 3144.5377 4011.8251 5598.1426 12.2621 -109211.7086 4761.4657 0.0000 0.0000 0.0000 -91683.4753 0.0000 -91683.4753 -91683.4753 0.0000 -3967.2526 -3966.9664 373612.4489 -3967.2526 -3966.9664 LINE MINIMIZER BRACKET: DX 0.000295865 0.000401026 DU -0.278894 0.49747 DUDX -1764.85 61.5318 2539.81 PRESSURE: 2889 -4167.67 -21.0566 -31.7376 -21.0566 -4155.47 39.1091 -31.7376 39.1091 -3578.95 GPRESSURE: 2889 -4166.26 -19.2264 -32.0344 -24.2097 -4154.95 39.1178 -28.1455 41.0064 -3579.86 ENERGY: 2889 3144.5414 4011.6697 5598.1459 12.2573 -109211.4679 4761.3587 0.0000 0.0000 0.0000 -91683.4948 0.0000 -91683.4948 -91683.4948 0.0000 -3967.3656 -3967.0221 373612.4489 -3967.3656 -3967.0221 LINE MINIMIZER BRACKET: DX 0.000266279 2.95865e-05 DU -0.298419 0.0195246 DUDX -1764.85 -121.24 61.5318 PRESSURE: 2890 -4167.66 -21.0645 -31.7335 -21.0645 -4155.46 39.0923 -31.7335 39.0923 -3578.96 GPRESSURE: 2890 -4166.25 -19.2329 -32.0297 -24.2211 -4154.94 39.1049 -28.1417 40.9904 -3579.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2890 3144.5408 4011.6852 5598.1456 12.2578 -109211.4943 4761.3694 0.0000 0.0000 0.0000 -91683.4955 0.0000 -91683.4955 -91683.4955 0.0000 -3967.3565 -3967.0189 373612.4489 -3967.3565 -3967.0189 LINE MINIMIZER BRACKET: DX 2.95865e-06 2.66279e-05 DU -0.000631249 0.0201558 DUDX -121.24 -102.953 61.5318 PRESSURE: 2891 -4167.65 -21.0733 -31.7367 -21.0733 -4155.44 39.0766 -31.7367 39.0766 -3578.96 GPRESSURE: 2891 -4166.25 -19.2406 -32.0323 -24.2329 -4154.93 39.0926 -28.1446 40.9754 -3579.88 ENERGY: 2891 3144.5404 4011.6991 5598.1453 12.2582 -109211.5190 4761.3790 0.0000 0.0000 0.0000 -91683.4970 0.0000 -91683.4970 -91683.4970 0.0000 -3967.3494 -3967.0170 373612.4489 -3967.3494 -3967.0170 LINE MINIMIZER BRACKET: DX 2.66279e-06 2.39651e-05 DU -0.0015159 0.0216717 DUDX -102.953 -86.5311 61.5318 PRESSURE: 2892 -4167.64 -21.0825 -31.7348 -21.0825 -4155.42 39.0611 -31.7348 39.0611 -3578.95 GPRESSURE: 2892 -4166.24 -19.2486 -32.0301 -24.2452 -4154.91 39.0803 -28.1426 40.9601 -3579.87 ENERGY: 2892 3144.5400 4011.7117 5598.1450 12.2586 -109211.5335 4761.3877 0.0000 0.0000 0.0000 -91683.4905 0.0000 -91683.4905 -91683.4905 0.0000 -3967.3350 -3967.0072 373612.4489 -3967.3350 -3967.0072 LINE MINIMIZER BRACKET: DX 2.66279e-06 2.39651e-06 DU -0.0015159 0.00649205 DUDX -102.953 -86.5311 -71.7323 PRESSURE: 2893 -4167.65 -21.0733 -31.7367 -21.0733 -4155.44 39.0766 -31.7367 39.0766 -3578.96 GPRESSURE: 2893 -4166.25 -19.2406 -32.0323 -24.2329 -4154.93 39.0926 -28.1446 40.9754 -3579.88 ENERGY: 2893 3144.5404 4011.6991 5598.1453 12.2582 -109211.5190 4761.3790 0.0000 0.0000 0.0000 -91683.4970 0.0000 -91683.4970 -91683.4970 0.0000 -3967.3494 -3967.0170 373612.4489 -3967.3494 -3967.0170 LINE MINIMIZER REDUCING GRADIENT FROM 4320.03 TO 4.32003 PRESSURE: 2894 -4166.55 -22.0108 -31.9255 -22.0108 -4155.27 40.5241 -31.9255 40.5241 -3578.41 GPRESSURE: 2894 -4166.64 -20.0664 -31.9327 -24.6887 -4155.78 39.4197 -28.4492 41.1602 -3581.77 ENERGY: 2894 3143.9279 4012.2321 5598.1063 12.2180 -109213.9816 4762.5344 0.0000 0.0000 0.0000 -91684.9629 0.0000 -91684.9629 -91684.9629 0.0000 -3966.7443 -3968.0622 373612.4489 -3966.7443 -3968.0622 PRESSURE: 2895 -4165.74 -22.9253 -32.1548 -22.9253 -4155.38 41.9264 -32.1548 41.9264 -3578.19 GPRESSURE: 2895 -4167.06 -20.8751 -31.877 -25.1217 -4156.64 39.6908 -28.8032 41.2904 -3583.75 ENERGY: 2895 3143.7507 4012.9178 5598.0775 12.2006 -109216.4610 4763.7194 0.0000 0.0000 0.0000 -91685.7950 0.0000 -91685.7950 -91685.7950 0.0000 -3966.4339 -3969.1496 373612.4489 -3966.4339 -3969.1496 PRESSURE: 2896 -4164.86 -24.6032 -32.5832 -24.6032 -4156.5 44.9124 -32.5832 44.9124 -3578.61 GPRESSURE: 2896 -4167.9 -22.3325 -31.7494 -25.8366 -4158.49 40.3738 -29.4941 41.6972 -3587.85 ENERGY: 2896 3144.7019 4014.7473 5598.0509 12.2343 -109221.4321 4766.1788 0.0000 0.0000 0.0000 -91685.5189 0.0000 -91685.5189 -91685.5189 0.0000 -3966.6585 -3971.4142 373612.4489 -3966.6585 -3971.4142 LINE MINIMIZER BRACKET: DX 0.000413953 0.000827905 DU -0.832027 0.276048 DUDX -2762.29 -1204.4 1912.88 PRESSURE: 2897 -4165.23 -23.6006 -32.3249 -23.6006 -4155.68 43.095 -32.3249 43.095 -3578.2 GPRESSURE: 2897 -4167.35 -21.4618 -31.828 -25.4211 -4157.35 39.9653 -29.0735 41.4546 -3585.32 ENERGY: 2897 3143.9158 4013.5615 5598.0622 12.2029 -109218.3898 4764.6682 0.0000 0.0000 0.0000 -91685.9792 0.0000 -91685.9792 -91685.9792 0.0000 -3966.3712 -3970.0053 373612.4489 -3966.3712 -3970.0053 LINE MINIMIZER BRACKET: DX 0.0003242 0.000503705 DU -0.184195 0.460244 DUDX -1204.4 16.0178 1912.88 PRESSURE: 2898 -4165.27 -23.5305 -32.3149 -23.5305 -4155.65 42.981 -32.3149 42.981 -3578.19 GPRESSURE: 2898 -4167.31 -21.4014 -31.8406 -25.3884 -4157.29 39.9397 -29.0541 41.4407 -3585.16 ENERGY: 2898 3143.8873 4013.4929 5598.0634 12.2021 -109218.1959 4764.5725 0.0000 0.0000 0.0000 -91685.9777 0.0000 -91685.9777 -91685.9777 0.0000 -3966.3688 -3969.9181 373612.4489 -3966.3688 -3969.9181 LINE MINIMIZER BRACKET: DX 3.242e-05 0.000503705 DU -0.00143295 0.460244 DUDX -106.052 16.0178 1912.88 PRESSURE: 2899 -4165.24 -23.5929 -32.3216 -23.5929 -4155.68 43.0804 -32.3216 43.0804 -3578.2 GPRESSURE: 2899 -4167.35 -21.4556 -31.8276 -25.4184 -4157.34 39.9624 -29.0693 41.4536 -3585.3 ENERGY: 2899 3143.9118 4013.5523 5598.0623 12.2028 -109218.3660 4764.6555 0.0000 0.0000 0.0000 -91685.9812 0.0000 -91685.9812 -91685.9812 0.0000 -3966.3729 -3969.9958 373612.4489 -3966.3729 -3969.9958 LINE MINIMIZER BRACKET: DX 2.81082e-05 4.31185e-06 DU -0.00349984 0.00206689 DUDX -106.052 -0.216745 16.0178 LINE MINIMIZER REDUCING GRADIENT FROM 3643.33 TO 3.64333 PRESSURE: 2900 -4163.7 -22.4126 -31.9246 -22.4126 -4153.53 42.1802 -31.9246 42.1802 -3577.91 GPRESSURE: 2900 -4166.46 -20.6383 -31.7651 -24.4389 -4156.01 39.485 -28.5879 40.8215 -3585.07 TIMING: 2900 CPU: 472.205, 0.157061/step Wall: 472.205, 0.157061/step, 0.0479907 hours remaining, 2588.460938 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: 2900 3143.2821 4013.6665 5598.0142 12.1478 -109219.7408 4765.2706 0.0000 0.0000 0.0000 -91687.3596 0.0000 -91687.3596 -91687.3596 0.0000 -3965.0474 -3969.1773 373612.4489 -3965.0474 -3969.1773 PRESSURE: 2901 -4162.41 -21.1924 -31.5703 -21.1924 -4151.5 41.2492 -31.5703 41.2492 -3577.69 GPRESSURE: 2901 -4165.62 -19.7791 -31.7435 -23.4137 -4154.58 38.9712 -28.15 40.1507 -3584.7 ENERGY: 2901 3142.9794 4013.9203 5597.9744 12.1073 -109221.0367 4765.9087 0.0000 0.0000 0.0000 -91688.1466 0.0000 -91688.1466 -91688.1466 0.0000 -3963.8665 -3968.3001 373612.4489 -3963.8665 -3968.3001 PRESSURE: 2902 -4160.53 -18.9099 -30.7327 -18.9099 -4148.26 39.4576 -30.7327 39.4576 -3578.22 GPRESSURE: 2902 -4164.04 -18.2196 -31.579 -21.528 -4151.92 37.995 -27.1461 38.8625 -3584.33 ENERGY: 2902 3143.3553 4014.8469 5597.9199 12.0694 -109223.7777 4767.2543 0.0000 0.0000 0.0000 -91688.3318 0.0000 -91688.3318 -91688.3318 0.0000 -3962.3369 -3966.7659 373612.4489 -3962.3369 -3966.7659 PRESSURE: 2903 -4159.34 -14.1637 -29.0615 -14.1637 -4144.47 35.934 -29.0615 35.934 -3581.91 GPRESSURE: 2903 -4161.03 -14.906 -31.2696 -17.5458 -4146.8 36.0307 -25.1592 36.2687 -3583.8 ENERGY: 2903 3148.0337 4018.3766 5597.9117 12.1651 -109229.1830 4770.2270 0.0000 0.0000 0.0000 -91682.4688 0.0000 -91682.4688 -91682.4688 0.0000 -3961.9077 -3963.8779 373612.4489 -3961.9077 -3963.8779 LINE MINIMIZER BRACKET: DX 0.000864067 0.00172813 DU -0.185189 5.86304 DUDX -1295.3 1053.18 5756.61 PRESSURE: 2904 -4161.19 -19.844 -31.09 -19.844 -4149.54 40.1977 -31.09 40.1977 -3577.89 GPRESSURE: 2904 -4164.68 -18.8538 -31.6582 -22.3 -4153.06 38.3988 -27.5693 39.3973 -3584.47 ENERGY: 2904 3143.0403 4014.3941 5597.9384 12.0782 -109222.6508 4766.6840 0.0000 0.0000 0.0000 -91688.5158 0.0000 -91688.5158 -91688.5158 0.0000 -3962.8750 -3967.4057 373612.4489 -3962.8750 -3967.4057 LINE MINIMIZER BRACKET: DX 0.000505087 0.000358981 DU -0.36918 0.183991 DUDX -1295.3 77.2179 1053.18 PRESSURE: 2905 -4161.29 -19.9785 -31.148 -19.9785 -4149.71 40.3095 -31.148 40.3095 -3577.85 GPRESSURE: 2905 -4164.76 -18.9459 -31.6754 -22.4098 -4153.2 38.4626 -27.6382 39.48 -3584.49 ENERGY: 2905 3143.0141 4014.3382 5597.9415 12.0802 -109222.4795 4766.6050 0.0000 0.0000 0.0000 -91688.5005 0.0000 -91688.5005 -91688.5005 0.0000 -3962.9500 -3967.4834 373612.4489 -3962.9500 -3967.4834 LINE MINIMIZER BRACKET: DX 5.05087e-05 0.000358981 DU -0.0152655 0.183991 DUDX -60.1117 77.2179 1053.18 PRESSURE: 2906 -4161.2 -19.8613 -31.0941 -19.8613 -4149.55 40.211 -31.0941 40.211 -3577.89 GPRESSURE: 2906 -4164.69 -18.8664 -31.658 -22.3146 -4153.07 38.4072 -27.5742 39.4074 -3584.48 ENERGY: 2906 3143.0374 4014.3883 5597.9388 12.0784 -109222.6309 4766.6759 0.0000 0.0000 0.0000 -91688.5121 0.0000 -91688.5121 -91688.5121 0.0000 -3962.8800 -3967.4113 373612.4489 -3962.8800 -3967.4113 LINE MINIMIZER BRACKET: DX 5.13921e-06 0.000358981 DU -0.00372213 0.183991 DUDX 63.2601 77.2179 1053.18 PRESSURE: 2907 -4161.19 -19.844 -31.09 -19.844 -4149.54 40.1977 -31.09 40.1977 -3577.89 GPRESSURE: 2907 -4164.68 -18.8538 -31.6582 -22.3 -4153.06 38.3988 -27.5693 39.3973 -3584.47 ENERGY: 2907 3143.0403 4014.3941 5597.9384 12.0782 -109222.6508 4766.6840 0.0000 0.0000 0.0000 -91688.5158 0.0000 -91688.5158 -91688.5158 0.0000 -3962.8750 -3967.4057 373612.4489 -3962.8750 -3967.4057 LINE MINIMIZER REDUCING GRADIENT FROM 4193.83 TO 4.19383 PRESSURE: 2908 -4158.11 -20.3758 -29.5066 -20.3758 -4149.72 41.1375 -29.5066 41.1375 -3581.8 GPRESSURE: 2908 -4161.51 -19.8367 -31.7133 -22.4446 -4153.74 40.2733 -28.1911 40.9563 -3584.85 ENERGY: 2908 3143.2697 4013.5915 5597.8533 11.9632 -109225.1580 4767.7705 0.0000 0.0000 0.0000 -91690.7099 0.0000 -91690.7099 -91690.7099 0.0000 -3963.2086 -3966.7025 373612.4489 -3963.2086 -3966.7025 PRESSURE: 2909 -4156.02 -20.8388 -27.9075 -20.8388 -4150.94 42.0797 -27.9075 42.0797 -3586.7 GPRESSURE: 2909 -4158.4 -20.7674 -31.7734 -22.5254 -4154.52 42.1123 -28.8116 42.4723 -3585.32 ENERGY: 2909 3145.0278 4013.3108 5597.7965 11.8721 -109227.6554 4768.9649 0.0000 0.0000 0.0000 -91690.6833 0.0000 -91690.6833 -91690.6833 0.0000 -3964.5537 -3966.0836 373612.4489 -3964.5537 -3966.0836 LINE MINIMIZER BRACKET: DX 0.000777986 0.000777986 DU -2.19406 0.0265218 DUDX -4193.83 -1383.45 1432.67 PRESSURE: 2910 -4156.95 -20.6063 -28.7553 -20.6063 -4150.13 41.5973 -28.7553 41.5973 -3584.04 GPRESSURE: 2910 -4159.98 -20.2898 -31.7676 -22.4888 -4154.05 41.1772 -28.5185 41.7026 -3585.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2910 3143.9365 4013.3893 5597.8220 11.9157 -109226.3460 4768.3397 0.0000 0.0000 0.0000 -91690.9427 0.0000 -91690.9427 -91690.9427 0.0000 -3963.7057 -3966.3573 373612.4489 -3963.7057 -3966.3573 LINE MINIMIZER BRACKET: DX 0.000379638 0.000398348 DU -0.232828 0.25935 DUDX -1383.45 -9.98717 1432.67 PRESSURE: 2911 -4156.85 -20.6303 -28.6709 -20.6303 -4150.19 41.643 -28.6709 41.643 -3584.3 GPRESSURE: 2911 -4159.82 -20.3377 -31.7679 -22.4924 -4154.09 41.2684 -28.5484 41.7783 -3585.08 ENERGY: 2911 3144.0276 4013.3753 5597.8191 11.9111 -109226.4794 4768.4010 0.0000 0.0000 0.0000 -91690.9454 0.0000 -91690.9454 -91690.9454 0.0000 -3963.7810 -3966.3315 373612.4489 -3963.7810 -3966.3315 LINE MINIMIZER BRACKET: DX 3.98348e-05 0.000358513 DU -0.00267851 0.262028 DUDX -9.98717 134.191 1432.67 PRESSURE: 2912 -4156.88 -20.6234 -28.7031 -20.6234 -4150.17 41.6276 -28.7031 41.6276 -3584.21 GPRESSURE: 2912 -4159.87 -20.3234 -31.7722 -22.4928 -4154.08 41.2378 -28.5424 41.7525 -3585.06 ENERGY: 2912 3143.9968 4013.3798 5597.8201 11.9126 -109226.4333 4768.3805 0.0000 0.0000 0.0000 -91690.9435 0.0000 -91690.9435 -91690.9435 0.0000 -3963.7539 -3966.3384 373612.4489 -3963.7539 -3966.3384 LINE MINIMIZER BRACKET: DX 1.32687e-05 0.000358513 DU -0.00191003 0.262028 DUDX 86.1634 134.191 1432.67 PRESSURE: 2913 -4156.85 -20.6303 -28.6709 -20.6303 -4150.19 41.643 -28.6709 41.643 -3584.3 GPRESSURE: 2913 -4159.82 -20.3377 -31.7679 -22.4924 -4154.09 41.2684 -28.5484 41.7783 -3585.08 ENERGY: 2913 3144.0276 4013.3753 5597.8191 11.9111 -109226.4794 4768.4010 0.0000 0.0000 0.0000 -91690.9454 0.0000 -91690.9454 -91690.9454 0.0000 -3963.7810 -3966.3315 373612.4489 -3963.7810 -3966.3315 LINE MINIMIZER REDUCING GRADIENT FROM 5067.16 TO 5.06716 PRESSURE: 2914 -4157.88 -20.9724 -28.6053 -20.9724 -4151.05 42.6074 -28.6053 42.6074 -3582.85 GPRESSURE: 2914 -4160.4 -20.5727 -32.3677 -22.439 -4154.03 41.9525 -29.5471 42.2201 -3583.23 ENERGY: 2914 3144.4143 4012.1424 5597.7815 11.8700 -109227.4707 4768.8694 0.0000 0.0000 0.0000 -91692.3931 0.0000 -91692.3931 -91692.3931 0.0000 -3963.9261 -3965.8872 373612.4489 -3963.9261 -3965.8872 PRESSURE: 2915 -4159.23 -21.3249 -28.5931 -21.3249 -4152.16 43.6023 -28.5931 43.6023 -3581.73 GPRESSURE: 2915 -4161.02 -20.8168 -33.0207 -22.4071 -4153.94 42.6575 -30.5989 42.6848 -3581.44 ENERGY: 2915 3145.2494 4011.0409 5597.7544 11.8440 -109228.4557 4769.3687 0.0000 0.0000 0.0000 -91693.1983 0.0000 -91693.1983 -91693.1983 0.0000 -3964.3754 -3965.4652 373612.4489 -3964.3754 -3965.4652 PRESSURE: 2916 -4162.98 -21.9674 -28.4969 -21.9674 -4155.45 45.6706 -28.4969 45.6706 -3580.39 GPRESSURE: 2916 -4162.43 -21.2533 -34.2474 -22.2827 -4153.95 44.113 -32.6244 43.6436 -3577.91 ENERGY: 2916 3148.2653 4009.2322 5597.7314 11.8369 -109230.4924 4770.4613 0.0000 0.0000 0.0000 -91692.9654 0.0000 -91692.9654 -91692.9654 0.0000 -3966.2746 -3964.7626 373612.4489 -3966.2746 -3964.7626 LINE MINIMIZER BRACKET: DX 0.000349466 0.000698933 DU -0.80522 0.232938 DUDX -3267.83 -1467.9 2135.29 PRESSURE: 2917 -4160.63 -21.6145 -28.581 -21.6145 -4153.33 44.4207 -28.581 44.4207 -3581.06 GPRESSURE: 2917 -4161.6 -21.0206 -33.5475 -22.3834 -4153.91 43.2351 -31.4553 43.0575 -3580.01 ENERGY: 2917 3146.2616 4010.2404 5597.7400 11.8339 -109229.2930 4769.7988 0.0000 0.0000 0.0000 -91693.4183 0.0000 -91693.4183 -91693.4183 0.0000 -3965.0071 -3965.1733 373612.4489 -3965.0071 -3965.1733 LINE MINIMIZER BRACKET: DX 0.000284804 0.000414129 DU -0.220038 0.452976 DUDX -1467.9 -0.216712 2135.29 LINE MINIMIZER REDUCING GRADIENT FROM 4424.39 TO 4.42439 PRESSURE: 2918 -4160.07 -21.668 -28.1427 -21.668 -4152.91 44.5328 -28.1427 44.5328 -3581.57 GPRESSURE: 2918 -4160.1 -21.1636 -32.8755 -22.3519 -4151.79 42.8346 -30.8505 42.7711 -3579.53 ENERGY: 2918 3146.3165 4009.0155 5597.7349 11.8580 -109229.8800 4770.1290 0.0000 0.0000 0.0000 -91694.8261 0.0000 -91694.8261 -91694.8261 0.0000 -3964.8507 -3963.8048 373612.4489 -3964.8507 -3963.8048 PRESSURE: 2919 -4159.74 -21.782 -27.6913 -21.782 -4152.74 44.6647 -27.6913 44.6647 -3582.37 GPRESSURE: 2919 -4158.58 -21.3665 -32.1908 -22.3836 -4149.67 42.4451 -30.2359 42.4913 -3579.09 ENERGY: 2919 3146.7307 4007.9145 5597.7383 11.8975 -109230.4583 4770.4853 0.0000 0.0000 0.0000 -91695.6920 0.0000 -91695.6920 -91695.6920 0.0000 -3964.9498 -3962.4445 373612.4489 -3964.9498 -3962.4445 PRESSURE: 2920 -4159.85 -22.0202 -26.6948 -22.0202 -4153.27 44.9812 -26.6948 44.9812 -3584.72 GPRESSURE: 2920 -4155.54 -21.7824 -30.7302 -22.4556 -4145.53 41.6887 -28.9114 41.9596 -3578.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920 3148.6366 4006.0846 5597.7700 12.0230 -109231.6191 4771.2771 0.0000 0.0000 0.0000 -91695.8279 0.0000 -91695.8279 -91695.8279 0.0000 -3965.9441 -3959.7765 373612.4489 -3965.9441 -3959.7765 PRESSURE: 2921 -4163.5 -22.3998 -24.7289 -22.3998 -4157.71 45.5283 -24.7289 45.5283 -3592.69 GPRESSURE: 2921 -4149.9 -22.5197 -27.8447 -22.512 -4137.65 39.9768 -26.304 40.6794 -3576.99 ENERGY: 2921 3156.7594 4003.9141 5597.9317 12.4592 -109234.1375 4773.1837 0.0000 0.0000 0.0000 -91689.8893 0.0000 -91689.8893 -91689.8893 0.0000 -3971.3004 -3954.8461 373612.4489 -3971.3004 -3954.8461 LINE MINIMIZER BRACKET: DX 0.00075178 0.00150356 DU -0.135864 5.93856 DUDX -1625.73 1174.53 6784.74 PRESSURE: 2922 -4159.64 -21.8842 -27.1623 -21.8842 -4152.84 44.8596 -27.1623 44.8596 -3583.55 GPRESSURE: 2922 -4156.82 -21.5687 -31.3988 -22.3925 -4147.24 42.0378 -29.52 42.2109 -3578.59 ENERGY: 2922 3147.6343 4006.8166 5597.7522 11.9610 -109231.0778 4770.9209 0.0000 0.0000 0.0000 -91695.9927 0.0000 -91695.9927 -91695.9927 0.0000 -3965.3440 -3960.8843 373612.4489 -3965.3440 -3960.8843 LINE MINIMIZER BRACKET: DX 0.000426015 0.000325765 DU -0.300713 0.164849 DUDX -1625.73 -39.2309 1174.53 PRESSURE: 2923 -4159.64 -21.9095 -27.1073 -21.9095 -4152.88 44.876 -27.1073 44.876 -3583.66 GPRESSURE: 2923 -4156.68 -21.6018 -31.3247 -22.4111 -4147.08 42.0061 -29.4505 42.1906 -3578.56 ENERGY: 2923 3147.7224 4006.7392 5597.7537 11.9667 -109231.1341 4770.9556 0.0000 0.0000 0.0000 -91695.9965 0.0000 -91695.9965 -91695.9965 0.0000 -3965.3973 -3960.7754 373612.4489 -3965.3973 -3960.7754 LINE MINIMIZER BRACKET: DX 3.25765e-05 0.000293188 DU -0.00372916 0.168579 DUDX -39.2309 82.0863 1174.53 PRESSURE: 2924 -4159.64 -21.9047 -27.118 -21.9047 -4152.87 44.8718 -27.118 44.8718 -3583.64 GPRESSURE: 2924 -4156.7 -21.5955 -31.3393 -22.4079 -4147.11 42.0115 -29.4642 42.1939 -3578.57 ENERGY: 2924 3147.7038 4006.7553 5597.7534 11.9655 -109231.1177 4770.9484 0.0000 0.0000 0.0000 -91695.9914 0.0000 -91695.9914 -91695.9914 0.0000 -3965.3812 -3960.7932 373612.4489 -3965.3812 -3960.7932 LINE MINIMIZER BRACKET: DX 6.8022e-06 0.000293188 DU -0.00510572 0.168579 DUDX 56.7813 82.0863 1174.53 PRESSURE: 2925 -4159.64 -21.9095 -27.1073 -21.9095 -4152.88 44.876 -27.1073 44.876 -3583.66 GPRESSURE: 2925 -4156.68 -21.6018 -31.3247 -22.4111 -4147.08 42.0061 -29.4505 42.1906 -3578.56 ENERGY: 2925 3147.7224 4006.7392 5597.7537 11.9667 -109231.1341 4770.9556 0.0000 0.0000 0.0000 -91695.9965 0.0000 -91695.9965 -91695.9965 0.0000 -3965.3973 -3960.7754 373612.4489 -3965.3973 -3960.7754 LINE MINIMIZER REDUCING GRADIENT FROM 4066.51 TO 4.06651 PRESSURE: 2926 -4164.93 -23.7536 -29.6498 -23.7536 -4157.03 45.8484 -29.6498 45.8484 -3585.75 GPRESSURE: 2926 -4161.77 -25.026 -32.4233 -24.6533 -4149.87 44.2389 -31.1674 44.9025 -3578.5 ENERGY: 2926 3147.8724 4005.3522 5597.7013 12.0343 -109232.5130 4771.4996 0.0000 0.0000 0.0000 -91698.0533 0.0000 -91698.0533 -91698.0533 0.0000 -3969.2371 -3963.3804 373612.4489 -3969.2371 -3963.3804 PRESSURE: 2927 -4171.33 -25.546 -32.1476 -25.546 -4162.14 46.9031 -32.1476 46.9031 -3588.89 GPRESSURE: 2927 -4167.06 -28.3804 -33.4648 -26.8299 -4152.71 46.5226 -32.8332 47.6585 -3578.63 ENERGY: 2927 3149.5319 4004.4303 5597.6714 12.1204 -109233.9411 4772.1355 0.0000 0.0000 0.0000 -91698.0516 0.0000 -91698.0516 -91698.0516 0.0000 -3974.1223 -3966.1347 373612.4489 -3974.1223 -3966.1347 LINE MINIMIZER BRACKET: DX 0.000759888 0.000759888 DU -2.05678 0.0016527 DUDX -4066.51 -1327.23 1415.32 PRESSURE: 2928 -4167.99 -24.63 -30.892 -24.63 -4159.44 46.3697 -30.892 46.3697 -3587.23 GPRESSURE: 2928 -4164.39 -26.6868 -32.9396 -25.7214 -4151.26 45.379 -31.9956 46.2768 -3578.59 ENERGY: 2928 3148.5120 4004.8338 5597.6836 12.0750 -109233.2286 4771.8054 0.0000 0.0000 0.0000 -91698.3188 0.0000 -91698.3188 -91698.3188 0.0000 -3971.5543 -3964.7476 373612.4489 -3971.5543 -3964.7476 LINE MINIMIZER BRACKET: DX 0.000379322 0.000380566 DU -0.265545 0.267197 DUDX -1327.23 41.1849 1415.32 PRESSURE: 2929 -4167.69 -24.5308 -30.7629 -24.5308 -4159.2 46.3154 -30.7629 46.3154 -3587.06 GPRESSURE: 2929 -4164.14 -26.5101 -32.8823 -25.6022 -4151.13 45.2636 -31.9072 46.1376 -3578.57 ENERGY: 2929 3148.4311 4004.8805 5597.6851 12.0707 -109233.1628 4771.7738 0.0000 0.0000 0.0000 -91698.3216 0.0000 -91698.3216 -91698.3216 0.0000 -3971.3173 -3964.6159 373612.4489 -3971.3173 -3964.6159 LINE MINIMIZER BRACKET: DX 0.00034139 3.79322e-05 DU -0.268373 0.00282815 DUDX -1327.23 -95.732 41.1849 PRESSURE: 2930 -4167.76 -24.5588 -30.7974 -24.5588 -4159.26 46.3268 -30.7974 46.3268 -3587.11 GPRESSURE: 2930 -4164.2 -26.56 -32.8967 -25.6355 -4151.16 45.2923 -31.9308 46.1728 -3578.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2930 3148.4535 4004.8672 5597.6847 12.0719 -109233.1761 4771.7827 0.0000 0.0000 0.0000 -91698.3162 0.0000 -91698.3162 -91698.3162 0.0000 -3971.3784 -3964.6477 373612.4489 -3971.3784 -3964.6477 LINE MINIMIZER BRACKET: DX 0.00034139 1.06622e-05 DU -0.268373 0.00542988 DUDX -1327.23 -95.732 -57.2258 PRESSURE: 2931 -4167.69 -24.5308 -30.7629 -24.5308 -4159.2 46.3154 -30.7629 46.3154 -3587.06 GPRESSURE: 2931 -4164.14 -26.5101 -32.8823 -25.6022 -4151.13 45.2636 -31.9072 46.1376 -3578.57 ENERGY: 2931 3148.4311 4004.8805 5597.6851 12.0707 -109233.1628 4771.7738 0.0000 0.0000 0.0000 -91698.3216 0.0000 -91698.3216 -91698.3216 0.0000 -3971.3173 -3964.6159 373612.4489 -3971.3173 -3964.6159 LINE MINIMIZER REDUCING GRADIENT FROM 4640.59 TO 4.64059 PRESSURE: 2932 -4168.4 -23.0604 -28.9252 -23.0604 -4158.37 43.9491 -28.9252 43.9491 -3585.92 GPRESSURE: 2932 -4164.42 -25.6012 -30.5389 -23.8547 -4150.14 43.1724 -29.3634 44.1014 -3578.06 ENERGY: 2932 3148.1413 4004.5988 5597.5987 12.0665 -109234.1044 4771.9913 0.0000 0.0000 0.0000 -91699.7078 0.0000 -91699.7078 -91699.7078 0.0000 -3970.8963 -3964.2056 373612.4489 -3970.8963 -3964.2056 PRESSURE: 2933 -4169.36 -21.5895 -27.1295 -21.5895 -4157.85 41.5712 -27.1295 41.5712 -3585.14 GPRESSURE: 2933 -4164.7 -24.6936 -28.2343 -22.1065 -4149.2 41.0631 -26.8634 42.0399 -3577.68 ENERGY: 2933 3148.2326 4004.4438 5597.5207 12.0746 -109235.0858 4772.2346 0.0000 0.0000 0.0000 -91700.5795 0.0000 -91700.5795 -91700.5795 0.0000 -3970.7825 -3963.8611 373612.4489 -3970.7825 -3963.8611 PRESSURE: 2934 -4172.17 -18.5756 -23.4107 -18.5756 -4157.42 36.9131 -23.4107 36.9131 -3584.35 GPRESSURE: 2934 -4165.39 -22.7993 -23.4956 -18.5277 -4147.27 36.9282 -21.7336 37.9949 -3576.94 ENERGY: 2934 3149.5587 4004.5139 5597.3899 12.1278 -109237.0142 4772.7996 0.0000 0.0000 0.0000 -91700.6243 0.0000 -91700.6243 -91700.6243 0.0000 -3971.3165 -3963.1997 373612.4489 -3971.3165 -3963.1997 PRESSURE: 2935 -4181.3 -12.4925 -15.9516 -12.4925 -4159.74 27.7102 -15.9516 27.7102 -3586.19 GPRESSURE: 2935 -4167.26 -18.9146 -13.9981 -11.2811 -4143.78 28.7146 -11.4485 29.905 -3575.92 ENERGY: 2935 3156.7901 4006.1746 5597.2306 12.3819 -109241.0432 4774.2497 0.0000 0.0000 0.0000 -91694.2163 0.0000 -91694.2163 -91694.2163 0.0000 -3975.7455 -3962.3199 373612.4489 -3975.7455 -3962.3199 LINE MINIMIZER BRACKET: DX 0.00071309 0.00142618 DU -0.044799 6.40802 DUDX -1578.64 1486.72 7635.13 PRESSURE: 2936 -4170.65 -20.0354 -25.2022 -20.0354 -4157.47 39.1323 -25.2022 39.1323 -3584.62 GPRESSURE: 2936 -4165.01 -23.7241 -25.7754 -20.2587 -4148.16 38.9007 -24.2012 39.9243 -3577.31 ENERGY: 2936 3148.7322 4004.4171 5597.4485 12.0961 -109236.0746 4772.5154 0.0000 0.0000 0.0000 -91700.8653 0.0000 -91700.8653 -91700.8653 0.0000 -3970.9127 -3963.4919 373612.4489 -3970.9127 -3963.4919 LINE MINIMIZER BRACKET: DX 0.000371 0.000342089 DU -0.285809 0.24101 DUDX -1578.64 15.5463 1486.72 PRESSURE: 2937 -4170.51 -20.2026 -25.392 -20.2026 -4157.51 39.3838 -25.392 39.3838 -3584.65 GPRESSURE: 2937 -4164.98 -23.8332 -26.0179 -20.4542 -4148.28 39.126 -24.4638 40.1444 -3577.33 ENERGY: 2937 3148.6637 4004.4136 5597.4553 12.0934 -109235.9778 4772.4861 0.0000 0.0000 0.0000 -91700.8659 0.0000 -91700.8659 -91700.8659 0.0000 -3970.8891 -3963.5297 373612.4489 -3970.8891 -3963.5297 LINE MINIMIZER BRACKET: DX 0.0003339 3.71e-05 DU -0.286412 0.00060369 DUDX -1578.64 -143.894 15.5463 PRESSURE: 2938 -4170.57 -20.1341 -25.2999 -20.1341 -4157.49 39.2745 -25.2999 39.2745 -3584.63 GPRESSURE: 2938 -4164.99 -23.7909 -25.9024 -20.3729 -4148.22 39.0282 -24.3391 40.0496 -3577.31 ENERGY: 2938 3148.6940 4004.4150 5597.4522 12.0946 -109236.0154 4772.4992 0.0000 0.0000 0.0000 -91700.8604 0.0000 -91700.8604 -91700.8604 0.0000 -3970.8932 -3963.5064 373612.4489 -3970.8932 -3963.5064 LINE MINIMIZER BRACKET: DX 0.0003339 1.66654e-05 DU -0.286412 0.00545897 DUDX -1578.64 -143.894 -72.3264 PRESSURE: 2939 -4170.51 -20.2026 -25.392 -20.2026 -4157.51 39.3838 -25.392 39.3838 -3584.65 GPRESSURE: 2939 -4164.98 -23.8332 -26.0179 -20.4542 -4148.28 39.126 -24.4638 40.1444 -3577.33 ENERGY: 2939 3148.6637 4004.4136 5597.4553 12.0934 -109235.9778 4772.4861 0.0000 0.0000 0.0000 -91700.8659 0.0000 -91700.8659 -91700.8659 0.0000 -3970.8891 -3963.5297 373612.4489 -3970.8891 -3963.5297 LINE MINIMIZER REDUCING GRADIENT FROM 4361.02 TO 4.36102 PRESSURE: 2940 -4169.93 -21.4578 -26.9491 -21.4578 -4158.56 43.2333 -26.9491 43.2333 -3586.85 GPRESSURE: 2940 -4162.28 -24.2368 -27.095 -20.0854 -4148.56 40.867 -24.6655 41.9301 -3580.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2940 3147.8970 4005.5341 5597.3215 12.0852 -109238.7890 4772.8361 0.0000 0.0000 0.0000 -91703.1151 0.0000 -91703.1151 -91703.1151 0.0000 -3971.7819 -3963.8539 373612.4489 -3971.7819 -3963.8539 PRESSURE: 2941 -4170.47 -22.7819 -28.4852 -22.7819 -4160.58 47.0983 -28.4852 47.0983 -3589.98 GPRESSURE: 2941 -4159.72 -24.7073 -28.1677 -19.7826 -4148.93 42.5922 -24.8586 43.6846 -3584.12 ENERGY: 2941 3148.5273 4007.1641 5597.2170 12.1286 -109241.6066 4773.2809 0.0000 0.0000 0.0000 -91703.2887 0.0000 -91703.2887 -91703.2887 0.0000 -3973.6747 -3964.2559 373612.4489 -3973.6747 -3964.2559 PRESSURE: 2942 -4174.45 -25.3858 -31.4982 -25.3858 -4167.56 55.0604 -31.4982 55.0604 -3599.09 GPRESSURE: 2942 -4154.58 -25.6001 -30.2821 -19.1331 -4149.94 46.1484 -25.2195 47.2791 -3591.05 ENERGY: 2942 3153.9812 4011.9549 5597.0979 12.3727 -109247.1758 4774.4616 0.0000 0.0000 0.0000 -91697.3076 0.0000 -91697.3076 -91697.3076 0.0000 -3980.3658 -3965.1887 373612.4489 -3980.3658 -3965.1887 LINE MINIMIZER BRACKET: DX 0.000728352 0.0014567 DU -0.173605 5.98104 DUDX -1556.31 1253.07 6889.51 PRESSURE: 2943 -4170.09 -22.2263 -27.8226 -22.2263 -4159.67 45.4664 -27.8226 45.4664 -3588.54 GPRESSURE: 2943 -4160.76 -24.5107 -27.6984 -19.9104 -4148.83 41.8643 -24.7567 42.9457 -3582.68 ENERGY: 2943 3148.0923 4006.4173 5597.2573 12.1041 -109240.4320 4773.0824 0.0000 0.0000 0.0000 -91703.4786 0.0000 -91703.4786 -91703.4786 0.0000 -3972.7680 -3964.0877 373612.4489 -3972.7680 -3964.0877 LINE MINIMIZER BRACKET: DX 0.000422377 0.000305975 DU -0.363528 0.189923 DUDX -1556.31 72.3156 1253.07 PRESSURE: 2944 -4170.05 -22.15 -27.7402 -22.15 -4159.54 45.244 -27.7402 45.244 -3588.36 GPRESSURE: 2944 -4160.9 -24.4846 -27.6432 -19.9282 -4148.79 41.7662 -24.7523 42.8461 -3582.48 ENERGY: 2944 3148.0516 4006.3213 5597.2633 12.1014 -109240.2604 4773.0563 0.0000 0.0000 0.0000 -91703.4664 0.0000 -91703.4664 -91703.4664 0.0000 -3972.6467 -3964.0557 373612.4489 -3972.6467 -3964.0557 LINE MINIMIZER BRACKET: DX 4.22377e-05 0.000305975 DU -0.0121475 0.189923 DUDX -90.6086 72.3156 1253.07 PRESSURE: 2945 -4170.09 -22.2192 -27.8141 -22.2192 -4159.66 45.4448 -27.8141 45.4448 -3588.53 GPRESSURE: 2945 -4160.77 -24.5086 -27.6927 -19.9125 -4148.82 41.8553 -24.7562 42.9363 -3582.67 ENERGY: 2945 3148.0880 4006.4076 5597.2579 12.1038 -109240.4174 4773.0798 0.0000 0.0000 0.0000 -91703.4803 0.0000 -91703.4803 -91703.4803 0.0000 -3972.7584 -3964.0874 373612.4489 -3972.7584 -3964.0874 LINE MINIMIZER BRACKET: DX 3.79944e-05 4.24328e-06 DU -0.0138843 0.00173677 DUDX -90.6086 55.9595 72.3156 PRESSURE: 2946 -4170.08 -22.2089 -27.8071 -22.2089 -4159.65 45.4253 -27.8071 45.4253 -3588.51 GPRESSURE: 2946 -4160.79 -24.503 -27.6883 -19.9112 -4148.82 41.8471 -24.7561 42.928 -3582.65 ENERGY: 2946 3148.0842 4006.3989 5597.2584 12.1036 -109240.4035 4773.0774 0.0000 0.0000 0.0000 -91703.4810 0.0000 -91703.4810 -91703.4810 0.0000 -3972.7490 -3964.0859 373612.4489 -3972.7490 -3964.0859 LINE MINIMIZER BRACKET: DX 3.4195e-05 3.79944e-06 DU -0.0145375 0.000653179 DUDX -90.6086 41.2937 55.9595 PRESSURE: 2947 -4170.08 -22.2056 -27.8012 -22.2056 -4159.64 45.4077 -27.8012 45.4077 -3588.5 GPRESSURE: 2947 -4160.79 -24.5037 -27.6847 -19.9155 -4148.82 41.8396 -24.7565 42.9203 -3582.64 ENERGY: 2947 3148.0808 4006.3911 5597.2589 12.1033 -109240.3886 4773.0753 0.0000 0.0000 0.0000 -91703.4791 0.0000 -91703.4791 -91703.4791 0.0000 -3972.7380 -3964.0823 373612.4489 -3972.7380 -3964.0823 LINE MINIMIZER BRACKET: DX 3.4195e-06 3.79944e-06 DU -0.00184927 0.000653179 DUDX 28.103 41.2937 55.9595 PRESSURE: 2948 -4170.08 -22.2089 -27.8071 -22.2089 -4159.65 45.4253 -27.8071 45.4253 -3588.51 GPRESSURE: 2948 -4160.79 -24.503 -27.6883 -19.9112 -4148.82 41.8471 -24.7561 42.928 -3582.65 ENERGY: 2948 3148.0842 4006.3989 5597.2584 12.1036 -109240.4035 4773.0774 0.0000 0.0000 0.0000 -91703.4810 0.0000 -91703.4810 -91703.4810 0.0000 -3972.7490 -3964.0859 373612.4489 -3972.7490 -3964.0859 LINE MINIMIZER REDUCING GRADIENT FROM 3955.32 TO 3.95532 PRESSURE: 2949 -4168.49 -19.7598 -27.7829 -19.7598 -4156.53 45.6288 -27.7829 45.6288 -3584.74 GPRESSURE: 2949 -4162.18 -22.0477 -27.1405 -18.5669 -4148.02 42.8018 -24.0339 43.6027 -3581.2 ENERGY: 2949 3146.9575 4008.2507 5597.2050 12.0166 -109243.3443 4773.3955 0.0000 0.0000 0.0000 -91705.5189 0.0000 -91705.5189 -91705.5189 0.0000 -3969.9203 -3963.7989 373612.4489 -3969.9203 -3963.7989 PRESSURE: 2950 -4167.92 -17.3406 -27.7264 -17.3406 -4154.48 45.8406 -27.7264 45.8406 -3581.86 GPRESSURE: 2950 -4163.69 -19.6051 -26.5653 -17.2322 -4147.46 43.7376 -23.279 44.2567 -3579.8 TIMING: 2950 CPU: 480.275, 0.161408/step Wall: 480.275, 0.161408/step, 0.0470774 hours remaining, 2588.738281 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 3147.0312 4010.5190 5597.1738 11.9480 -109246.3715 4773.7935 0.0000 0.0000 0.0000 -91705.9059 0.0000 -91705.9059 -91705.9059 0.0000 -3968.0852 -3963.6489 373612.4489 -3968.0852 -3963.6489 PRESSURE: 2951 -4169.76 -12.2537 -27.4463 -12.2537 -4152.86 46.3583 -27.4463 46.3583 -3578.68 GPRESSURE: 2951 -4167.03 -14.417 -25.2357 -14.2587 -4146.33 45.6415 -21.6095 45.5765 -3577.11 ENERGY: 2951 3150.7793 4016.3066 5597.1780 11.8664 -109252.4055 4774.8358 0.0000 0.0000 0.0000 -91701.4393 0.0000 -91701.4393 -91701.4393 0.0000 -3967.1012 -3963.4908 373612.4489 -3967.1012 -3963.4908 LINE MINIMIZER BRACKET: DX 0.000735667 0.00147133 DU -0.387022 4.46663 DUDX -1648.17 660.79 5287.57 PRESSURE: 2952 -4167.98 -18.0232 -27.7417 -18.0232 -4154.98 45.7815 -27.7417 45.7815 -3582.6 GPRESSURE: 2952 -4163.27 -20.297 -26.7253 -17.616 -4147.62 43.4776 -23.4883 44.0777 -3580.21 ENERGY: 2952 3146.8901 4009.8457 5597.1803 11.9653 -109245.5438 4773.6746 0.0000 0.0000 0.0000 -91705.9878 0.0000 -91705.9878 -91705.9878 0.0000 -3968.5208 -3963.6995 373612.4489 -3968.5208 -3963.6995 LINE MINIMIZER BRACKET: DX 0.000530876 0.000204791 DU -0.468862 0.0818397 DUDX -1648.17 17.9957 660.79 PRESSURE: 2953 -4168.02 -18.1949 -27.745 -18.1949 -4155.1 45.7521 -27.745 45.7521 -3582.76 GPRESSURE: 2953 -4163.17 -20.4707 -26.7663 -17.7098 -4147.65 43.3967 -23.5418 44.0165 -3580.28 ENERGY: 2953 3146.8688 4009.6765 5597.1822 11.9700 -109245.3140 4773.6448 0.0000 0.0000 0.0000 -91705.9718 0.0000 -91705.9718 -91705.9718 0.0000 -3968.6294 -3963.6982 373612.4489 -3968.6294 -3963.6982 LINE MINIMIZER BRACKET: DX 5.30876e-05 0.000204791 DU -0.0159951 0.0818397 DUDX -148.723 17.9957 660.79 PRESSURE: 2954 -4167.98 -18.045 -27.7406 -18.045 -4154.99 45.7775 -27.7406 45.7775 -3582.6 GPRESSURE: 2954 -4163.26 -20.3187 -26.7279 -17.6302 -4147.63 43.4684 -23.4916 44.0709 -3580.2 ENERGY: 2954 3146.8877 4009.8287 5597.1804 11.9657 -109245.5142 4773.6716 0.0000 0.0000 0.0000 -91705.9799 0.0000 -91705.9799 -91705.9799 0.0000 -3968.5245 -3963.6924 373612.4489 -3968.5245 -3963.6924 LINE MINIMIZER BRACKET: DX 5.30876e-06 0.000204791 DU -0.00782656 0.0818397 DUDX 1.31575 17.9957 660.79 PRESSURE: 2955 -4167.98 -18.0232 -27.7417 -18.0232 -4154.98 45.7815 -27.7417 45.7815 -3582.6 GPRESSURE: 2955 -4163.27 -20.297 -26.7253 -17.616 -4147.62 43.4776 -23.4883 44.0777 -3580.21 ENERGY: 2955 3146.8901 4009.8457 5597.1803 11.9653 -109245.5438 4773.6746 0.0000 0.0000 0.0000 -91705.9878 0.0000 -91705.9878 -91705.9878 0.0000 -3968.5208 -3963.6995 373612.4489 -3968.5208 -3963.6995 LINE MINIMIZER REDUCING GRADIENT FROM 4368.95 TO 4.36895 PRESSURE: 2956 -4160.67 -17.6462 -28.4365 -17.6462 -4152.44 43.979 -28.4365 43.979 -3580.68 GPRESSURE: 2956 -4160.38 -19.5871 -27.2989 -17.6091 -4150.06 42.4162 -24.9497 43.0215 -3582.34 ENERGY: 2956 3145.4344 4011.3084 5597.1355 11.9156 -109247.6834 4773.7974 0.0000 0.0000 0.0000 -91708.0921 0.0000 -91708.0921 -91708.0921 0.0000 -3964.5969 -3964.2600 373612.4489 -3964.5969 -3964.2600 PRESSURE: 2957 -4154.5 -17.2329 -29.1544 -17.2329 -4150.79 42.2251 -29.1544 42.2251 -3579.72 GPRESSURE: 2957 -4157.69 -18.8175 -27.9044 -17.5509 -4152.52 41.3788 -26.4481 41.985 -3584.53 ENERGY: 2957 3145.2399 4013.1625 5597.1191 11.9121 -109249.8482 4774.0081 0.0000 0.0000 0.0000 -91708.4065 0.0000 -91708.4065 -91708.4065 0.0000 -3961.6712 -3964.9130 373612.4489 -3961.6712 -3964.9130 PRESSURE: 2958 -4145.14 -16.3588 -30.2215 -16.3588 -4150.56 38.6392 -30.2215 38.6392 -3580.92 GPRESSURE: 2958 -4152.39 -17.1682 -28.7904 -17.3239 -4157.92 39.1502 -29.1254 39.7517 -3589.31 ENERGY: 2958 3148.6398 4018.0454 5597.1695 12.0429 -109254.3190 4774.7014 0.0000 0.0000 0.0000 -91703.7200 0.0000 -91703.7200 -91703.7200 0.0000 -3958.8731 -3966.5415 373612.4489 -3958.8731 -3966.5415 LINE MINIMIZER BRACKET: DX 0.000690673 0.00138135 DU -0.314483 4.68657 DUDX -1805.2 761.873 5909.24 PRESSURE: 2959 -4156.32 -17.359 -28.9421 -17.359 -4151.24 42.8183 -28.9421 42.8183 -3579.93 GPRESSURE: 2959 -4158.52 -19.0606 -27.7232 -17.569 -4151.78 41.749 -25.9888 42.3567 -3583.85 ENERGY: 2959 3145.1652 4012.5401 5597.1213 11.9082 -109249.1831 4773.9326 0.0000 0.0000 0.0000 -91708.5158 0.0000 -91708.5158 -91708.5158 0.0000 -3962.4952 -3964.7155 373612.4489 -3962.4952 -3964.7155 LINE MINIMIZER BRACKET: DX 0.000474519 0.000216154 DU -0.423713 0.10923 DUDX -1805.2 -41.8627 761.873 PRESSURE: 2960 -4156.13 -17.3448 -28.9625 -17.3448 -4151.19 42.7593 -28.9625 42.7593 -3579.89 GPRESSURE: 2960 -4158.43 -19.0346 -27.7404 -17.5662 -4151.85 41.7123 -26.0332 42.3201 -3583.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2960 3145.1671 4012.6006 5597.1209 11.9084 -109249.2440 4773.9398 0.0000 0.0000 0.0000 -91708.5072 0.0000 -91708.5072 -91708.5072 0.0000 -3962.4026 -3964.7292 373612.4489 -3962.4026 -3964.7292 LINE MINIMIZER BRACKET: DX 0.000474519 2.16154e-05 DU -0.423713 0.00857649 DUDX -1805.2 -41.8627 38.448 PRESSURE: 2961 -4156.3 -17.3613 -28.9471 -17.3613 -4151.22 42.8109 -28.9471 42.8109 -3579.92 GPRESSURE: 2961 -4158.51 -19.0616 -27.7281 -17.5729 -4151.78 41.7439 -25.9963 42.3517 -3583.85 ENERGY: 2961 3145.1653 4012.5462 5597.1212 11.9082 -109249.1853 4773.9333 0.0000 0.0000 0.0000 -91708.5111 0.0000 -91708.5111 -91708.5111 0.0000 -3962.4818 -3964.7127 373612.4489 -3962.4818 -3964.7127 LINE MINIMIZER BRACKET: DX 0.000474519 2.16154e-06 DU -0.423713 0.00469899 DUDX -1805.2 -41.8627 -33.8168 PRESSURE: 2962 -4156.32 -17.359 -28.9421 -17.359 -4151.24 42.8183 -28.9421 42.8183 -3579.93 GPRESSURE: 2962 -4158.52 -19.0606 -27.7232 -17.569 -4151.78 41.749 -25.9888 42.3567 -3583.85 ENERGY: 2962 3145.1652 4012.5401 5597.1213 11.9082 -109249.1831 4773.9326 0.0000 0.0000 0.0000 -91708.5158 0.0000 -91708.5158 -91708.5158 0.0000 -3962.4952 -3964.7155 373612.4489 -3962.4952 -3964.7155 LINE MINIMIZER REDUCING GRADIENT FROM 4252.58 TO 4.25258 PRESSURE: 2963 -4154.56 -17.8174 -30.0882 -17.8174 -4146.85 46.4976 -30.0882 46.4976 -3574.05 GPRESSURE: 2963 -4159.84 -18.1454 -28.6686 -17.72 -4149.82 44.331 -27.9303 45.4564 -3579.88 ENERGY: 2963 3144.1094 4013.6237 5597.0490 11.9802 -109251.0855 4773.7766 0.0000 0.0000 0.0000 -91710.5467 0.0000 -91710.5467 -91710.5467 0.0000 -3958.4866 -3963.1810 373612.4489 -3958.4866 -3963.1810 PRESSURE: 2964 -4153.87 -18.274 -31.1965 -18.274 -4143.43 50.218 -31.1965 50.218 -3569.2 GPRESSURE: 2964 -4161.29 -17.2261 -29.5817 -17.8654 -4148.01 46.9261 -29.8406 48.5639 -3576.09 ENERGY: 2964 3144.3380 4015.1069 5596.9978 12.0874 -109253.0679 4773.7017 0.0000 0.0000 0.0000 -91710.8361 0.0000 -91710.8361 -91710.8361 0.0000 -3955.5001 -3961.7966 373612.4489 -3955.5001 -3961.7966 PRESSURE: 2965 -4155.74 -19.1479 -33.4724 -19.1479 -4139.39 57.8536 -33.4724 57.8536 -3562.11 GPRESSURE: 2965 -4164.65 -15.3139 -31.4704 -18.1067 -4144.66 52.2394 -33.7223 54.8913 -3568.58 ENERGY: 2965 3148.6567 4019.2722 5596.9585 12.4084 -109257.1031 4773.8041 0.0000 0.0000 0.0000 -91706.0032 0.0000 -91706.0032 -91706.0032 0.0000 -3952.4103 -3959.2964 373612.4489 -3952.4103 -3959.2964 LINE MINIMIZER BRACKET: DX 0.000696473 0.00139295 DU -0.28943 4.83293 DUDX -1699.84 858.015 5992.94 PRESSURE: 2966 -4153.99 -18.1233 -30.8301 -18.1233 -4144.41 48.9733 -30.8301 48.9733 -3570.69 GPRESSURE: 2966 -4160.79 -17.5397 -29.2806 -17.8163 -4148.55 46.0642 -29.205 47.5285 -3577.32 ENERGY: 2966 3144.1174 4014.5627 5597.0127 12.0474 -109252.3630 4773.7177 0.0000 0.0000 0.0000 -91710.9051 0.0000 -91710.9051 -91710.9051 0.0000 -3956.3628 -3962.2169 373612.4489 -3956.3628 -3962.2169 LINE MINIMIZER BRACKET: DX 0.000461865 0.000234608 DU -0.358465 0.0690342 DUDX -1699.84 -4.20257 858.015 LINE MINIMIZER REDUCING GRADIENT FROM 4395.31 TO 4.39531 PRESSURE: 2967 -4150.91 -18.7608 -32.1781 -18.7608 -4144.39 48.1661 -32.1781 48.1661 -3566.29 GPRESSURE: 2967 -4157.76 -17.4687 -30.3543 -18.6426 -4148.91 45.0216 -29.7541 46.3104 -3572.46 ENERGY: 2967 3144.0563 4014.4795 5596.9170 12.1377 -109254.1898 4773.5690 0.0000 0.0000 0.0000 -91713.0302 0.0000 -91713.0302 -91713.0302 0.0000 -3953.8615 -3959.7072 373612.4489 -3953.8615 -3959.7072 PRESSURE: 2968 -4148.73 -19.3682 -33.5319 -19.3682 -4145.17 47.3643 -33.5319 47.3643 -3562.75 GPRESSURE: 2968 -4154.69 -17.3608 -31.4445 -19.43 -4149.23 43.9815 -30.3184 45.0833 -3567.57 ENERGY: 2968 3145.2794 4014.8015 5596.8415 12.2536 -109255.9165 4773.5008 0.0000 0.0000 0.0000 -91713.2398 0.0000 -91713.2398 -91713.2398 0.0000 -3952.2160 -3957.1612 373612.4489 -3952.2160 -3957.1612 PRESSURE: 2969 -4147.81 -20.5172 -36.2429 -20.5172 -4149.94 45.7917 -36.2429 45.7917 -3558.64 GPRESSURE: 2969 -4149.06 -17.0483 -33.6634 -20.9176 -4150.53 41.9206 -31.4783 42.6405 -3558.15 ENERGY: 2969 3151.5850 4016.6604 5596.7510 12.5622 -109259.6959 4773.6167 0.0000 0.0000 0.0000 -91708.5207 0.0000 -91708.5207 -91708.5207 0.0000 -3952.1312 -3952.5799 373612.4489 -3952.1312 -3952.5799 LINE MINIMIZER BRACKET: DX 0.000672114 0.00134423 DU -0.209573 4.71907 DUDX -1762.7 874.342 6170.12 PRESSURE: 2970 -4149.46 -19.1437 -33.0343 -19.1437 -4144.8 47.6723 -33.0343 47.6723 -3563.96 GPRESSURE: 2970 -4155.86 -17.4015 -31.0404 -19.141 -4149.13 44.3785 -30.1126 45.5473 -3569.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970 3144.6791 4014.6357 5596.8670 12.2079 -109255.3096 4773.5164 0.0000 0.0000 0.0000 -91713.4035 0.0000 -91713.4035 -91713.4035 0.0000 -3952.7414 -3958.1220 373612.4489 -3952.7414 -3958.1220 LINE MINIMIZER BRACKET: DX 0.000424398 0.000247716 DU -0.373269 0.163696 DUDX -1762.7 -98.3049 874.342 PRESSURE: 2971 -4149.38 -19.1717 -33.0927 -19.1717 -4144.84 47.6436 -33.0927 47.6436 -3563.85 GPRESSURE: 2971 -4155.74 -17.4034 -31.0888 -19.176 -4149.15 44.341 -30.1414 45.5022 -3569.22 ENERGY: 2971 3144.7313 4014.6498 5596.8643 12.2123 -109255.3768 4773.5143 0.0000 0.0000 0.0000 -91713.4048 0.0000 -91713.4048 -91713.4048 0.0000 -3952.6898 -3958.0328 373612.4489 -3952.6898 -3958.0328 LINE MINIMIZER BRACKET: DX 2.47716e-05 0.000222944 DU -0.00131226 0.165008 DUDX -98.3049 -1.07945 874.342 LINE MINIMIZER REDUCING GRADIENT FROM 4840.4 TO 4.8404 PRESSURE: 2972 -4155.34 -18.3562 -31.0446 -18.3562 -4145.02 46.9317 -31.0446 46.9317 -3570.55 GPRESSURE: 2972 -4159.88 -16.5708 -29.5851 -18.8379 -4149.06 44.499 -27.6506 44.6527 -3574.29 ENERGY: 2972 3145.2131 4013.5734 5596.7955 12.2103 -109256.8506 4773.6469 0.0000 0.0000 0.0000 -91715.4113 0.0000 -91715.4113 -91715.4113 0.0000 -3956.9688 -3961.0800 373612.4489 -3956.9688 -3961.0800 PRESSURE: 2973 -4162.57 -17.477 -29.0174 -17.477 -4146.5 46.2877 -29.0174 46.2877 -3578.34 GPRESSURE: 2973 -4164.26 -15.6595 -28.1045 -18.4234 -4149.37 44.7251 -25.1804 43.8678 -3579.53 ENERGY: 2973 3147.1086 4012.9149 5596.7500 12.2400 -109258.4993 4773.8663 0.0000 0.0000 0.0000 -91715.6195 0.0000 -91715.6195 -91715.6195 0.0000 -3962.4719 -3964.3855 373612.4489 -3962.4719 -3964.3855 PRESSURE: 2974 -4180.47 -15.7931 -24.8656 -15.7931 -4152.58 44.8779 -24.8656 44.8779 -3596.98 GPRESSURE: 2974 -4173.36 -13.8716 -25.0908 -17.6311 -4150.25 45.0689 -20.1736 42.1665 -3590.23 ENERGY: 2974 3155.1490 4012.8512 5596.7290 12.3945 -109261.8773 4774.5805 0.0000 0.0000 0.0000 -91710.1732 0.0000 -91710.1732 -91710.1732 0.0000 -3976.6755 -3971.2810 373612.4489 -3976.6755 -3971.2810 LINE MINIMIZER BRACKET: DX 0.000633249 0.0012665 DU -0.208205 5.44632 DUDX -1806.92 1232.93 7340.66 PRESSURE: 2975 -4159.57 -17.7971 -29.7991 -17.7971 -4145.75 46.5542 -29.7991 46.5542 -3575.15 GPRESSURE: 2975 -4162.51 -15.9916 -28.6673 -18.5639 -4149.19 44.6474 -26.1365 44.1922 -3577.46 ENERGY: 2975 3146.1914 4013.1249 5596.7652 12.2245 -109257.8295 4773.7691 0.0000 0.0000 0.0000 -91715.7544 0.0000 -91715.7544 -91715.7544 0.0000 -3960.1554 -3963.0515 373612.4489 -3960.1554 -3963.0515 LINE MINIMIZER BRACKET: DX 0.000383283 0.000249966 DU -0.343022 0.134818 DUDX -1806.92 32.1137 1232.93 PRESSURE: 2976 -4159.12 -17.8669 -29.9271 -17.8669 -4145.65 46.5853 -29.9271 46.5853 -3574.66 GPRESSURE: 2976 -4162.24 -16.0636 -28.7637 -18.6065 -4149.17 44.6255 -26.2913 44.2332 -3577.13 ENERGY: 2976 3146.0703 4013.1629 5596.7678 12.2226 -109257.7231 4773.7555 0.0000 0.0000 0.0000 -91715.7442 0.0000 -91715.7442 -91715.7442 0.0000 -3959.8109 -3962.8446 373612.4489 -3959.8109 -3962.8446 LINE MINIMIZER BRACKET: DX 3.83283e-05 0.000249966 DU -0.0101828 0.134818 DUDX -151.895 32.1137 1232.93 PRESSURE: 2977 -4159.52 -17.8061 -29.8121 -17.8061 -4145.73 46.5569 -29.8121 46.5569 -3575.1 GPRESSURE: 2977 -4162.48 -16.0007 -28.6773 -18.5702 -4149.18 44.6448 -26.152 44.196 -3577.42 ENERGY: 2977 3146.1791 4013.1286 5596.7654 12.2243 -109257.8147 4773.7677 0.0000 0.0000 0.0000 -91715.7495 0.0000 -91715.7495 -91715.7495 0.0000 -3960.1165 -3963.0266 373612.4489 -3960.1165 -3963.0266 LINE MINIMIZER BRACKET: DX 3.83283e-06 0.000249966 DU -0.00481513 0.134818 DUDX 13.717 32.1137 1232.93 PRESSURE: 2978 -4159.57 -17.7971 -29.7991 -17.7971 -4145.75 46.5542 -29.7991 46.5542 -3575.15 GPRESSURE: 2978 -4162.51 -15.9916 -28.6673 -18.5639 -4149.19 44.6474 -26.1365 44.1922 -3577.46 ENERGY: 2978 3146.1914 4013.1249 5596.7652 12.2245 -109257.8295 4773.7691 0.0000 0.0000 0.0000 -91715.7544 0.0000 -91715.7544 -91715.7544 0.0000 -3960.1554 -3963.0515 373612.4489 -3960.1554 -3963.0515 LINE MINIMIZER REDUCING GRADIENT FROM 4200.53 TO 4.20053 PRESSURE: 2979 -4159.57 -14.91 -29.6821 -14.91 -4145.13 45.7064 -29.6821 45.7064 -3578.22 GPRESSURE: 2979 -4160.21 -13.53 -29.4445 -16.7981 -4145.78 45.473 -26.3655 43.991 -3579.54 ENERGY: 2979 3146.5713 4010.8692 5596.6917 12.1369 -109257.8756 4773.7823 0.0000 0.0000 0.0000 -91717.8242 0.0000 -91717.8242 -91717.8242 0.0000 -3960.9756 -3961.8444 373612.4489 -3960.9756 -3961.8444 PRESSURE: 2980 -4160.5 -11.9758 -29.5203 -11.9758 -4145.27 44.9089 -29.5203 44.9089 -3582.2 GPRESSURE: 2980 -4157.94 -10.9972 -30.1887 -14.9721 -4142.32 46.3477 -26.5737 43.8364 -3581.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980 3148.0389 4008.9853 5596.6385 12.0788 -109257.9011 4773.8735 0.0000 0.0000 0.0000 -91718.2861 0.0000 -91718.2861 -91718.2861 0.0000 -3962.6552 -3960.6557 373612.4489 -3962.6552 -3960.6557 PRESSURE: 2981 -4165.56 -6.04003 -29.004 -6.04003 -4148.15 43.4132 -29.004 43.4132 -3592.66 GPRESSURE: 2981 -4153.87 -5.79551 -31.5413 -11.2056 -4135.62 48.1992 -26.8328 43.6144 -3586.12 ENERGY: 2981 3154.2438 4006.3327 5596.5928 12.0509 -109258.0957 4774.3037 0.0000 0.0000 0.0000 -91714.5718 0.0000 -91714.5718 -91714.5718 0.0000 -3968.7928 -3958.5392 373612.4489 -3968.7928 -3958.5392 LINE MINIMIZER BRACKET: DX 0.000670047 0.00134009 DU -0.461904 3.71428 DUDX -1905.95 394.444 5017.48 PRESSURE: 2982 -4160.25 -12.5111 -29.54 -12.5111 -4145.22 45.0597 -29.54 45.0597 -3581.39 GPRESSURE: 2982 -4158.34 -11.4622 -30.0418 -15.3067 -4142.98 46.1934 -26.5235 43.8695 -3581.3 ENERGY: 2982 3147.6909 4009.3004 5596.6466 12.0872 -109257.9004 4773.8509 0.0000 0.0000 0.0000 -91718.3244 0.0000 -91718.3244 -91718.3244 0.0000 -3962.2883 -3960.8735 373612.4489 -3962.2883 -3960.8735 LINE MINIMIZER BRACKET: DX 0.000548117 0.00012193 DU -0.500206 0.0383019 DUDX -1905.95 -24.7167 394.444 PRESSURE: 2983 -4160.27 -12.4538 -29.5367 -12.4538 -4145.23 45.0451 -29.5367 45.0451 -3581.46 GPRESSURE: 2983 -4158.3 -11.4121 -30.0555 -15.2693 -4142.92 46.2086 -26.5279 43.8663 -3581.33 ENERGY: 2983 3147.7241 4009.2684 5596.6458 12.0863 -109257.8987 4773.8531 0.0000 0.0000 0.0000 -91718.3211 0.0000 -91718.3211 -91718.3211 0.0000 -3962.3218 -3960.8497 373612.4489 -3962.3218 -3960.8497 LINE MINIMIZER BRACKET: DX 0.000548117 1.2193e-05 DU -0.500206 0.00329041 DUDX -1905.95 -24.7167 17.2027 PRESSURE: 2984 -4160.25 -12.5062 -29.5411 -12.5062 -4145.22 45.0557 -29.5411 45.0557 -3581.39 GPRESSURE: 2984 -4158.34 -11.4582 -30.0447 -15.3036 -4142.97 46.1924 -26.5256 43.8666 -3581.29 ENERGY: 2984 3147.6942 4009.2972 5596.6466 12.0871 -109257.8966 4773.8512 0.0000 0.0000 0.0000 -91718.3204 0.0000 -91718.3204 -91718.3204 0.0000 -3962.2879 -3960.8674 373612.4489 -3962.2879 -3960.8674 LINE MINIMIZER BRACKET: DX 0.000548117 1.2193e-06 DU -0.500206 0.00397106 DUDX -1905.95 -24.7167 -20.5091 PRESSURE: 2985 -4160.25 -12.5111 -29.54 -12.5111 -4145.22 45.0597 -29.54 45.0597 -3581.39 GPRESSURE: 2985 -4158.34 -11.4622 -30.0418 -15.3067 -4142.98 46.1934 -26.5235 43.8695 -3581.3 ENERGY: 2985 3147.6909 4009.3004 5596.6466 12.0872 -109257.9004 4773.8509 0.0000 0.0000 0.0000 -91718.3244 0.0000 -91718.3244 -91718.3244 0.0000 -3962.2883 -3960.8735 373612.4489 -3962.2883 -3960.8735 LINE MINIMIZER REDUCING GRADIENT FROM 4287.43 TO 4.28743 PRESSURE: 2986 -4163.85 -13.9767 -29.7052 -13.9767 -4152.21 45.8081 -29.7052 45.8081 -3583.94 GPRESSURE: 2986 -4157.93 -13.6195 -30.1141 -18.1463 -4146.21 47.4439 -27.0469 44.0699 -3581.6 ENERGY: 2986 3147.7684 4007.4344 5596.5769 12.0111 -109258.2170 4774.1445 0.0000 0.0000 0.0000 -91720.2817 0.0000 -91720.2817 -91720.2817 0.0000 -3966.6651 -3961.9125 373612.4489 -3966.6651 -3961.9125 PRESSURE: 2987 -4168.51 -15.3786 -29.833 -15.3786 -4160.2 46.5848 -29.833 46.5848 -3587.31 GPRESSURE: 2987 -4157.7 -15.7058 -30.1717 -20.9262 -4149.66 48.7413 -27.5398 44.321 -3581.93 ENERGY: 2987 3149.0030 4005.9687 5596.5297 11.9585 -109258.6174 4774.5201 0.0000 0.0000 0.0000 -91720.6375 0.0000 -91720.6375 -91720.6375 0.0000 -3972.0096 -3963.0955 373612.4489 -3972.0096 -3963.0955 PRESSURE: 2988 -4180.67 -18.2332 -30.0085 -18.2332 -4178.78 47.9141 -30.0085 47.9141 -3596.93 GPRESSURE: 2988 -4157.37 -19.9055 -30.2653 -26.5363 -4156.83 51.1836 -28.5042 44.6509 -3583.08 ENERGY: 2988 3154.9485 4004.2379 5596.5039 11.9234 -109259.5436 4775.5325 0.0000 0.0000 0.0000 -91716.3974 0.0000 -91716.3974 -91716.3974 0.0000 -3985.4578 -3965.7600 373612.4489 -3985.4578 -3965.7600 LINE MINIMIZER BRACKET: DX 0.000656448 0.0013129 DU -0.355836 4.24014 DUDX -1799.9 694.177 5705.42 PRESSURE: 2989 -4167.11 -15.002 -29.7841 -15.002 -4157.88 46.3736 -29.7841 46.3736 -3586.26 GPRESSURE: 2989 -4157.76 -15.1374 -30.1398 -20.1653 -4148.7 48.3803 -27.3846 44.2555 -3581.81 ENERGY: 2989 3148.5395 4006.3398 5596.5407 11.9709 -109258.5016 4774.4061 0.0000 0.0000 0.0000 -91720.7047 0.0000 -91720.7047 -91720.7047 0.0000 -3970.4168 -3962.7531 373612.4489 -3970.4168 -3962.7531 LINE MINIMIZER BRACKET: DX 0.000472143 0.000184306 DU -0.422947 0.067111 DUDX -1799.9 -6.67016 694.177 PRESSURE: 2990 -4167.24 -15.0311 -29.793 -15.0311 -4158.13 46.4056 -29.793 46.4056 -3586.38 GPRESSURE: 2990 -4157.75 -15.185 -30.1473 -20.2322 -4148.81 48.4266 -27.4041 44.2729 -3581.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2990 3148.5817 4006.3013 5596.5395 11.9695 -109258.5224 4774.4172 0.0000 0.0000 0.0000 -91720.7131 0.0000 -91720.7131 -91720.7131 0.0000 -3970.5825 -3962.7969 373612.4489 -3970.5825 -3962.7969 LINE MINIMIZER BRACKET: DX 1.84306e-05 0.000165875 DU -0.00848432 0.0755954 DUDX -6.67016 63.3668 694.177 PRESSURE: 2991 -4167.23 -15.036 -29.7928 -15.036 -4158.11 46.4038 -29.7928 46.4038 -3586.37 GPRESSURE: 2991 -4157.75 -15.1885 -30.1471 -20.2334 -4148.8 48.4238 -27.4029 44.2727 -3581.83 ENERGY: 2991 3148.5775 4006.3051 5596.5396 11.9697 -109258.5229 4774.4161 0.0000 0.0000 0.0000 -91720.7150 0.0000 -91720.7150 -91720.7150 0.0000 -3970.5685 -3962.7951 373612.4489 -3970.5685 -3962.7951 LINE MINIMIZER BRACKET: DX 1.65875e-05 1.84306e-06 DU -0.0103594 0.0018751 DUDX -6.67016 56.3556 63.3668 PRESSURE: 2992 -4167.22 -15.0303 -29.7915 -15.0303 -4158.08 46.4005 -29.7915 46.4005 -3586.36 GPRESSURE: 2992 -4157.75 -15.1809 -30.1461 -20.2243 -4148.79 48.4194 -27.4008 44.2708 -3581.83 ENERGY: 2992 3148.5736 4006.3086 5596.5397 11.9698 -109258.5207 4774.4151 0.0000 0.0000 0.0000 -91720.7139 0.0000 -91720.7139 -91720.7139 0.0000 -3970.5533 -3962.7910 373612.4489 -3970.5533 -3962.7910 LINE MINIMIZER BRACKET: DX 1.65875e-06 1.84306e-06 DU -0.00109892 0.0018751 DUDX 50.0522 56.3556 63.3668 PRESSURE: 2993 -4167.23 -15.036 -29.7928 -15.036 -4158.11 46.4038 -29.7928 46.4038 -3586.37 GPRESSURE: 2993 -4157.75 -15.1885 -30.1471 -20.2334 -4148.8 48.4238 -27.4029 44.2727 -3581.83 ENERGY: 2993 3148.5775 4006.3051 5596.5396 11.9697 -109258.5229 4774.4161 0.0000 0.0000 0.0000 -91720.7150 0.0000 -91720.7150 -91720.7150 0.0000 -3970.5685 -3962.7951 373612.4489 -3970.5685 -3962.7951 LINE MINIMIZER REDUCING GRADIENT FROM 4946.57 TO 4.94657 PRESSURE: 2994 -4170.89 -12.7703 -27.9316 -12.7703 -4159.27 46.6661 -27.9316 46.6661 -3591.43 GPRESSURE: 2994 -4157.79 -13.8024 -28.5605 -18.5258 -4148 47.7176 -26.8747 43.0199 -3582.52 ENERGY: 2994 3148.9710 4005.3184 5596.5383 11.9127 -109260.2753 4774.8281 0.0000 0.0000 0.0000 -91722.7069 0.0000 -91722.7069 -91722.7069 0.0000 -3973.8630 -3962.7724 373612.4489 -3973.8630 -3962.7724 PRESSURE: 2995 -4175.76 -10.5431 -26.0304 -10.5431 -4161.55 46.8743 -26.0304 46.8743 -3597.68 GPRESSURE: 2995 -4158.01 -12.4316 -26.9611 -16.8484 -4147.43 46.9722 -26.3239 41.711 -3583.48 ENERGY: 2995 3150.5951 4004.7238 5596.5590 11.8803 -109262.2066 4775.3446 0.0000 0.0000 0.0000 -91723.1039 0.0000 -91723.1039 -91723.1039 0.0000 -3978.3297 -3962.9718 373612.4489 -3978.3297 -3962.9718 PRESSURE: 2996 -4189.06 -5.96854 -22.1034 -5.96854 -4169.24 47.3281 -22.1034 47.3281 -3613.03 GPRESSURE: 2996 -4158.91 -9.53181 -23.7082 -13.3616 -4146.66 45.5593 -25.1427 39.1672 -3585.47 ENERGY: 2996 3157.5476 4004.7111 5596.6663 11.8899 -109266.2975 4776.7125 0.0000 0.0000 0.0000 -91718.7701 0.0000 -91718.7701 -91718.7701 0.0000 -3990.4415 -3963.6807 373612.4489 -3990.4415 -3963.6807 LINE MINIMIZER BRACKET: DX 0.000599146 0.00119829 DU -0.397015 4.33376 DUDX -2095.41 767.381 6535.35 PRESSURE: 2997 -4174.33 -11.1427 -26.531 -11.1427 -4160.86 46.8083 -26.531 46.8083 -3595.91 GPRESSURE: 2997 -4157.93 -12.8036 -27.3765 -17.3012 -4147.59 47.1606 -26.4637 42.0497 -3583.22 ENERGY: 2997 3150.0384 4004.8448 5596.5513 11.8866 -109261.6860 4775.1955 0.0000 0.0000 0.0000 -91723.1695 0.0000 -91723.1695 -91723.1695 0.0000 -3977.0321 -3962.9127 373612.4489 -3977.0321 -3962.9127 LINE MINIMIZER BRACKET: DX 0.000438388 0.000160758 DU -0.462612 0.0655969 DUDX -2095.41 -2.20225 767.381 LINE MINIMIZER REDUCING GRADIENT FROM 4654.05 TO 4.65405 PRESSURE: 2998 -4173.57 -12.9257 -26.4475 -12.9257 -4163.38 45.3184 -26.4475 45.3184 -3594.9 GPRESSURE: 2998 -4158.56 -14.2462 -27.9242 -17.9858 -4150.08 45.7756 -27.2218 41.1522 -3580.97 ENERGY: 2998 3150.0063 4004.9309 5596.5550 11.9037 -109264.3887 4775.7003 0.0000 0.0000 0.0000 -91725.2925 0.0000 -91725.2925 -91725.2925 0.0000 -3977.2841 -3963.2016 373612.4489 -3977.2841 -3963.2016 PRESSURE: 2999 -4173.99 -14.74 -26.3644 -14.74 -4166.89 43.7592 -26.3644 43.7592 -3594.74 GPRESSURE: 2999 -4159.38 -15.7107 -28.4916 -18.6993 -4152.68 44.3225 -28.001 40.1923 -3578.72 ENERGY: 2999 3151.0115 4005.3699 5596.5850 11.9564 -109267.1947 4776.3082 0.0000 0.0000 0.0000 -91725.9636 0.0000 -91725.9636 -91725.9636 0.0000 -3978.5389 -3963.5945 373612.4489 -3978.5389 -3963.5945 PRESSURE: 3000 -4177.73 -18.1768 -26.1945 -18.1768 -4176.6 40.6733 -26.1945 40.6733 -3597.32 GPRESSURE: 3000 -4161.06 -18.4278 -29.6872 -19.9247 -4158 41.4413 -29.6077 38.2899 -3574.51 TIMING: 3000 CPU: 488.139, 0.157284/step Wall: 488.139, 0.157284/step, 0.0436899 hours remaining, 2588.859375 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 3156.1377 4007.3084 5596.7216 12.1694 -109272.9677 4777.8546 0.0000 0.0000 0.0000 -91722.7760 0.0000 -91722.7760 -91722.7760 0.0000 -3983.8821 -3964.5248 373612.4489 -3983.8821 -3964.5248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LINE MINIMIZER BRACKET: DX 0.000617141 0.00123428 DU -0.67108 3.18758 DUDX -2236.02 188.524 5068.77 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 -4173.92 -14.5813 -26.3604 -14.5813 -4166.52 43.9166 -26.3604 43.9166 -3594.72 GPRESSURE: 3001 -4159.32 -15.5875 -28.4212 -18.6509 -4152.44 44.4701 -27.9109 40.2883 -3578.94 ENERGY: 3001 3150.8643 4005.3101 5596.5808 11.9496 -109266.9243 4776.2426 0.0000 0.0000 0.0000 -91725.9768 0.0000 -91725.9768 -91725.9768 0.0000 -3978.3838 -3963.5663 373612.4489 -3978.3838 -3963.5663 LINE MINIMIZER BRACKET: DX 0.000555427 6.17141e-05 DU -0.684322 0.0132419 DUDX -2236.02 -54.2605 188.524 PRESSURE: 3002 -4173.91 -14.5932 -26.3589 -14.5932 -4166.55 43.8972 -26.3589 43.8972 -3594.71 GPRESSURE: 3002 -4159.31 -15.5957 -28.4262 -18.6519 -4152.46 44.4514 -27.9181 40.2751 -3578.91 ENERGY: 3002 3150.8787 4005.3160 5596.5813 11.9502 -109266.9437 4776.2492 0.0000 0.0000 0.0000 -91725.9683 0.0000 -91725.9683 -91725.9683 0.0000 -3978.3910 -3963.5612 373612.4489 -3978.3910 -3963.5612 LINE MINIMIZER BRACKET: DX 0.000555427 6.22819e-06 DU -0.684322 0.00848148 DUDX -2236.02 -54.2605 -29.7041 PRESSURE: 3003 -4173.92 -14.5813 -26.3604 -14.5813 -4166.52 43.9166 -26.3604 43.9166 -3594.72 GPRESSURE: 3003 -4159.32 -15.5875 -28.4212 -18.651 -4152.44 44.4701 -27.9109 40.2883 -3578.94 ENERGY: 3003 3150.8643 4005.3101 5596.5808 11.9496 -109266.9243 4776.2426 0.0000 0.0000 0.0000 -91725.9768 0.0000 -91725.9768 -91725.9768 0.0000 -3978.3838 -3963.5663 373612.4489 -3978.3838 -3963.5663 LINE MINIMIZER REDUCING GRADIENT FROM 3772.07 TO 3.77207 PRESSURE: 3004 -4165.99 -13.5432 -25.387 -13.5432 -4162.05 44.2915 -25.387 44.2915 -3589.46 GPRESSURE: 3004 -4159 -13.9431 -27.1381 -16.4629 -4151.16 44.9334 -26.7775 41.7184 -3579.45 ENERGY: 3004 3149.2257 4006.4806 5596.5655 11.9746 -109268.7935 4776.7260 0.0000 0.0000 0.0000 -91727.8212 0.0000 -91727.8212 -91727.8212 0.0000 -3972.5007 -3963.2030 373612.4489 -3972.5007 -3963.2030 PRESSURE: 3005 -4159.07 -12.4823 -24.3802 -12.4823 -4158.42 44.6332 -24.3802 44.6332 -3584.96 GPRESSURE: 3005 -4158.9 -12.2729 -25.8435 -14.247 -4150.02 45.3603 -25.6298 43.1192 -3580.02 ENERGY: 3005 3148.5809 4007.9913 5596.5669 12.0253 -109270.7931 4777.2945 0.0000 0.0000 0.0000 -91728.3341 0.0000 -91728.3341 -91728.3341 0.0000 -3967.4815 -3962.9807 373612.4489 -3967.4815 -3962.9807 PRESSURE: 3006 -4147.68 -10.4333 -22.2972 -10.4333 -4153.48 45.3621 -22.2972 45.3621 -3578.18 GPRESSURE: 3006 -4158.84 -8.97995 -23.2664 -9.88324 -4147.98 46.2643 -23.3186 45.9612 -3581.29 ENERGY: 3006 3150.2728 4012.0352 5596.6201 12.2038 -109274.9510 4778.7033 0.0000 0.0000 0.0000 -91725.1159 0.0000 -91725.1159 -91725.1159 0.0000 -3959.7782 -3962.7041 373612.4489 -3959.7782 -3962.7041 LINE MINIMIZER BRACKET: DX 0.000678527 0.00135705 DU -0.512946 3.21828 DUDX -1693.68 389.579 4575.7 PRESSURE: 3007 -4160.16 -12.6567 -24.5509 -12.6567 -4158.97 44.551 -24.5509 44.551 -3585.63 GPRESSURE: 3007 -4158.88 -12.5513 -26.0622 -14.6188 -4150.2 45.2636 -25.8246 42.8554 -3579.88 ENERGY: 3007 3148.6204 4007.7104 5596.5655 12.0149 -109270.4236 4777.1917 0.0000 0.0000 0.0000 -91728.3207 0.0000 -91728.3207 -91728.3207 0.0000 -3968.2532 -3962.9876 373612.4489 -3968.2532 -3962.9876 LINE MINIMIZER BRACKET: DX 0.000115377 0.00135705 DU -0.0133938 3.21828 DUDX 34.9404 389.579 4575.7 PRESSURE: 3008 -4159.07 -12.4823 -24.3802 -12.4823 -4158.42 44.6332 -24.3802 44.6332 -3584.96 GPRESSURE: 3008 -4158.9 -12.2729 -25.8435 -14.247 -4150.02 45.3603 -25.6298 43.1192 -3580.02 ENERGY: 3008 3148.5809 4007.9913 5596.5669 12.0253 -109270.7931 4777.2945 0.0000 0.0000 0.0000 -91728.3341 0.0000 -91728.3341 -91728.3341 0.0000 -3967.4815 -3962.9807 373612.4489 -3967.4815 -3962.9807 LINE MINIMIZER REDUCING GRADIENT FROM 4078.68 TO 4.07868 PRESSURE: 3009 -4150.31 -13.6779 -24.5128 -13.6779 -4154.38 45.1309 -24.5128 45.1309 -3577.13 GPRESSURE: 3009 -4155.76 -13.7059 -25.717 -14.9 -4152.35 46.2992 -25.3633 44.5546 -3578.64 ENERGY: 3009 3147.0927 4010.0344 5596.5182 12.0164 -109273.5834 4777.7575 0.0000 0.0000 0.0000 -91730.1643 0.0000 -91730.1643 -91730.1643 0.0000 -3960.6048 -3962.2482 373612.4489 -3960.6048 -3962.2482 PRESSURE: 3010 -4142.62 -14.8779 -24.7062 -14.8779 -4151.26 45.6517 -24.7062 45.6517 -3570.1 GPRESSURE: 3010 -4152.78 -15.1265 -25.6828 -15.5482 -4154.82 47.2587 -25.1865 46.0071 -3577.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010 3146.6146 4012.4078 5596.4859 12.0353 -109276.4677 4778.3198 0.0000 0.0000 0.0000 -91730.6045 0.0000 -91730.6045 -91730.6045 0.0000 -3954.6583 -3961.6151 373612.4489 -3954.6583 -3961.6151 PRESSURE: 3011 -4129.81 -17.2234 -24.8794 -17.2234 -4147.38 46.5819 -24.8794 46.5819 -3558.66 GPRESSURE: 3011 -4146.69 -17.8998 -25.5112 -16.7894 -4159.7 49.0495 -24.7002 48.8062 -3574.72 ENERGY: 3011 3148.6990 4018.1442 5596.4709 12.1564 -109282.2778 4779.7668 0.0000 0.0000 0.0000 -91727.0406 0.0000 -91727.0406 -91727.0406 0.0000 -3945.2834 -3960.3688 373612.4489 -3945.2834 -3960.3688 LINE MINIMIZER BRACKET: DX 0.00060558 0.00121116 DU -0.440215 3.56384 DUDX -1734.76 620.364 5373.21 PRESSURE: 3012 -4144.33 -14.6165 -24.6773 -14.6165 -4151.93 45.5614 -24.6773 45.5614 -3571.65 GPRESSURE: 3012 -4153.48 -14.8151 -25.7028 -15.4139 -4154.27 47.067 -25.2393 45.7022 -3577.58 ENERGY: 3012 3146.6350 4011.8321 5596.4919 12.0284 -109275.8180 4778.1812 0.0000 0.0000 0.0000 -91730.6494 0.0000 -91730.6494 -91730.6494 0.0000 -3955.9686 -3961.7759 373612.4489 -3955.9686 -3961.7759 LINE MINIMIZER BRACKET: DX 0.00046616 0.00013942 DU -0.485104 0.0448884 DUDX -1734.76 77.0343 620.364 PRESSURE: 3013 -4144.9 -14.5289 -24.6708 -14.5289 -4152.15 45.5154 -24.6708 45.5154 -3572.17 GPRESSURE: 3013 -4153.71 -14.7119 -25.7123 -15.3694 -4154.08 46.9887 -25.2605 45.5844 -3577.67 ENERGY: 3013 3146.6538 4011.6435 5596.4941 12.0265 -109275.5899 4778.1361 0.0000 0.0000 0.0000 -91730.6359 0.0000 -91730.6359 -91730.6359 0.0000 -3956.4053 -3961.8185 373612.4489 -3956.4053 -3961.8185 LINE MINIMIZER BRACKET: DX 4.6616e-05 0.00013942 DU -0.0134768 0.0448884 DUDX -104.3 77.0343 620.364 PRESSURE: 3014 -4144.39 -14.6095 -24.6762 -14.6095 -4151.95 45.5554 -24.6762 45.5554 -3571.7 GPRESSURE: 3014 -4153.51 -14.8064 -25.7035 -15.4113 -4154.25 47.058 -25.241 45.6885 -3577.59 ENERGY: 3014 3146.6367 4011.8122 5596.4921 12.0282 -109275.7939 4778.1764 0.0000 0.0000 0.0000 -91730.6482 0.0000 -91730.6482 -91730.6482 0.0000 -3956.0142 -3961.7803 373612.4489 -3956.0142 -3961.7803 LINE MINIMIZER BRACKET: DX 4.90395e-06 0.00013942 DU -0.00111092 0.0448884 DUDX 57.9899 77.0343 620.364 PRESSURE: 3015 -4144.33 -14.6165 -24.6773 -14.6165 -4151.93 45.5614 -24.6773 45.5614 -3571.65 GPRESSURE: 3015 -4153.48 -14.8151 -25.7028 -15.4139 -4154.27 47.067 -25.2393 45.7022 -3577.58 ENERGY: 3015 3146.6350 4011.8321 5596.4919 12.0284 -109275.8180 4778.1812 0.0000 0.0000 0.0000 -91730.6493 0.0000 -91730.6493 -91730.6493 0.0000 -3955.9686 -3961.7759 373612.4489 -3955.9686 -3961.7759 LINE MINIMIZER REDUCING GRADIENT FROM 4460.84 TO 4.46084 PRESSURE: 3016 -4146.75 -15.3237 -25.7596 -15.3237 -4146.98 46.6313 -25.7596 46.6313 -3571.43 GPRESSURE: 3016 -4156.04 -15.3184 -26.245 -15.501 -4152.72 47.9055 -25.166 46.9465 -3577.34 ENERGY: 3016 3145.7272 4013.6993 5596.4218 12.0292 -109279.2010 4778.6979 0.0000 0.0000 0.0000 -91732.6256 0.0000 -91732.6256 -91732.6256 0.0000 -3955.0564 -3962.0341 373612.4489 -3955.0564 -3962.0341 PRESSURE: 3017 -4150.21 -16.0889 -26.8487 -16.0889 -4142.91 47.6913 -26.8487 47.6913 -3571.98 GPRESSURE: 3017 -4158.74 -15.8699 -26.8316 -15.6371 -4151.26 48.7295 -25.1285 48.1915 -3577.08 ENERGY: 3017 3145.9004 4015.8872 5596.3734 12.0682 -109282.6392 4779.3196 0.0000 0.0000 0.0000 -91733.0905 0.0000 -91733.0905 -91733.0905 0.0000 -3955.0360 -3962.3576 373612.4489 -3955.0360 -3962.3576 PRESSURE: 3018 -4159.93 -17.7074 -28.9457 -17.7074 -4137.28 49.8184 -28.9457 49.8184 -3575.34 GPRESSURE: 3018 -4164.24 -17.0143 -28.0168 -15.962 -4148.43 50.3639 -25.0473 50.6792 -3576.44 ENERGY: 3018 3149.4996 4021.2252 5596.3427 12.2598 -109289.5583 4780.9063 0.0000 0.0000 0.0000 -91729.3245 0.0000 -91729.3245 -91729.3245 0.0000 -3957.5174 -3963.0400 373612.4489 -3957.5174 -3963.0400 LINE MINIMIZER BRACKET: DX 0.000602946 0.00120589 DU -0.46487 3.76599 DUDX -1977.08 519.316 5560.68 PRESSURE: 3019 -4149.43 -15.9277 -26.6237 -15.9277 -4143.64 47.4716 -26.6237 47.4716 -3571.8 GPRESSURE: 3019 -4158.18 -15.7526 -26.7038 -15.6031 -4151.53 48.5584 -25.1287 47.936 -3577.13 ENERGY: 3019 3145.7785 4015.4212 5596.3814 12.0573 -109281.9335 4779.1857 0.0000 0.0000 0.0000 -91733.1095 0.0000 -91733.1095 -91733.1095 0.0000 -3954.9590 -3962.2779 373612.4489 -3954.9590 -3962.2779 LINE MINIMIZER BRACKET: DX 0.000481612 0.000121335 DU -0.483815 0.0189444 DUDX -1977.08 15.9737 519.316 PRESSURE: 3020 -4149.13 -15.8552 -26.5539 -15.8552 -4143.95 47.3803 -26.5539 47.3803 -3571.74 GPRESSURE: 3020 -4157.96 -15.6978 -26.6731 -15.5804 -4151.64 48.4862 -25.1471 47.8309 -3577.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3020 3145.7423 4015.2398 5596.3848 12.0534 -109281.6545 4779.1338 0.0000 0.0000 0.0000 -91733.1004 0.0000 -91733.1004 -91733.1004 0.0000 -3954.9389 -3962.2476 373612.4489 -3954.9389 -3962.2476 LINE MINIMIZER BRACKET: DX 4.81612e-05 0.000121335 DU -0.00901303 0.0189444 DUDX -183.783 15.9737 519.316 PRESSURE: 3021 -4149.41 -15.9163 -26.618 -15.9163 -4143.68 47.4628 -26.618 47.4628 -3571.8 GPRESSURE: 3021 -4158.16 -15.7428 -26.7022 -15.597 -4151.55 48.5518 -25.1318 47.926 -3577.13 ENERGY: 3021 3145.7746 4015.4029 5596.3817 12.0569 -109281.9119 4779.1805 0.0000 0.0000 0.0000 -91733.1153 0.0000 -91733.1153 -91733.1153 0.0000 -3954.9633 -3962.2813 373612.4489 -3954.9633 -3962.2813 LINE MINIMIZER BRACKET: DX 4.3345e-05 4.81612e-06 DU -0.014851 0.00583793 DUDX -183.783 -4.00331 15.9737 LINE MINIMIZER REDUCING GRADIENT FROM 4611.82 TO 4.61182 PRESSURE: 3022 -4147.48 -16.7491 -26.4363 -16.7491 -4141.86 49.6625 -26.4363 49.6625 -3573.92 GPRESSURE: 3022 -4154.51 -16.729 -26.3755 -16.207 -4148.65 49.2518 -24.7596 49.2839 -3576.76 ENERGY: 3022 3145.6665 4015.9135 5596.3853 12.0480 -109284.8696 4779.7804 0.0000 0.0000 0.0000 -91735.0759 0.0000 -91735.0759 -91735.0759 0.0000 -3954.4171 -3959.9729 373612.4489 -3954.4171 -3959.9729 PRESSURE: 3023 -4146.48 -17.5666 -26.2721 -17.5666 -4140.72 51.9808 -26.2721 51.9808 -3576.81 GPRESSURE: 3023 -4150.88 -17.674 -26.0868 -16.7922 -4145.64 50.0484 -24.4257 50.7407 -3576.35 ENERGY: 3023 3146.6730 4016.7768 5596.4092 12.0686 -109287.7817 4780.4929 0.0000 0.0000 0.0000 -91735.3611 0.0000 -91735.3611 -91735.3611 0.0000 -3954.6689 -3957.6262 373612.4489 -3954.6689 -3957.6262 PRESSURE: 3024 -4147.63 -19.2275 -25.7838 -19.2275 -4141.36 56.4317 -25.7838 56.4317 -3585.47 GPRESSURE: 3024 -4144.09 -19.5386 -25.4549 -17.9488 -4140.09 51.3773 -23.6834 53.4123 -3576.01 ENERGY: 3024 3152.0330 4019.5619 5596.5181 12.1982 -109294.0633 4782.2895 0.0000 0.0000 0.0000 -91731.4627 0.0000 -91731.4627 -91731.4627 0.0000 -3958.1515 -3953.3972 373612.4489 -3958.1515 -3953.3972 LINE MINIMIZER BRACKET: DX 0.000591997 0.00118399 DU -0.285279 3.89846 DUDX -1975.12 673.963 6020.3 PRESSURE: 3025 -4146.67 -17.322 -26.3295 -17.322 -4140.99 51.3088 -26.3295 51.3088 -3575.92 GPRESSURE: 3025 -4151.93 -17.3944 -26.1776 -16.6147 -4146.54 49.8219 -24.5298 50.3209 -3576.51 ENERGY: 3025 3146.2644 4016.4887 5596.4001 12.0596 -109286.9484 4780.2731 0.0000 0.0000 0.0000 -91735.4625 0.0000 -91735.4625 -91735.4625 0.0000 -3954.5250 -3958.3272 373612.4489 -3954.5250 -3958.3272 LINE MINIMIZER BRACKET: DX 0.000419404 0.000172593 DU -0.386654 0.101376 DUDX -1975.12 -99.6835 673.963 PRESSURE: 3026 -4146.66 -17.3393 -26.3274 -17.3393 -4140.95 51.3772 -26.3274 51.3772 -3576.01 GPRESSURE: 3026 -4151.84 -17.4151 -26.1716 -16.625 -4146.44 49.846 -24.5233 50.364 -3576.51 ENERGY: 3026 3146.3010 4016.5161 5596.4009 12.0604 -109287.0371 4780.2947 0.0000 0.0000 0.0000 -91735.4640 0.0000 -91735.4640 -91735.4640 0.0000 -3954.5417 -3958.2628 373612.4489 -3954.5417 -3958.2628 LINE MINIMIZER BRACKET: DX 1.72593e-05 0.000155333 DU -0.00144955 0.102825 DUDX -99.6835 -22.3399 673.963 PRESSURE: 3027 -4146.62 -17.372 -26.317 -17.372 -4140.93 51.4376 -26.317 51.4376 -3576.08 GPRESSURE: 3027 -4151.73 -17.4515 -26.1589 -16.6511 -4146.37 49.866 -24.5093 50.4015 -3576.49 ENERGY: 3027 3146.3348 4016.5411 5596.4017 12.0611 -109287.1062 4780.3141 0.0000 0.0000 0.0000 -91735.4533 0.0000 -91735.4533 -91735.4533 0.0000 -3954.5461 -3958.1936 373612.4489 -3954.5461 -3958.1936 LINE MINIMIZER BRACKET: DX 1.72593e-05 1.55333e-05 DU -0.00144955 0.0106145 DUDX -99.6835 -22.3399 47.2473 PRESSURE: 3028 -4146.66 -17.3426 -26.3266 -17.3426 -4140.95 51.383 -26.3266 51.383 -3576.02 GPRESSURE: 3028 -4151.83 -17.4188 -26.1705 -16.6276 -4146.44 49.8477 -24.5223 50.3676 -3576.51 ENERGY: 3028 3146.3044 4016.5186 5596.4010 12.0604 -109287.0451 4780.2966 0.0000 0.0000 0.0000 -91735.4641 0.0000 -91735.4641 -91735.4641 0.0000 -3954.5432 -3958.2570 373612.4489 -3954.5432 -3958.2570 LINE MINIMIZER BRACKET: DX 1.55333e-06 1.398e-05 DU -9.82286e-05 0.0107127 DUDX -22.3399 -15.3684 47.2473 PRESSURE: 3029 -4146.65 -17.3434 -26.3236 -17.3434 -4140.95 51.3908 -26.3236 51.3908 -3576.02 GPRESSURE: 3029 -4151.82 -17.4197 -26.1675 -16.6279 -4146.43 49.8519 -24.519 50.3734 -3576.5 ENERGY: 3029 3146.3074 4016.5209 5596.4011 12.0605 -109287.0478 4780.2984 0.0000 0.0000 0.0000 -91735.4596 0.0000 -91735.4596 -91735.4596 0.0000 -3954.5400 -3958.2473 373612.4489 -3954.5400 -3958.2473 LINE MINIMIZER BRACKET: DX 1.55333e-06 1.398e-06 DU -9.82286e-05 0.00441382 DUDX -22.3399 -15.3684 -9.10171 PRESSURE: 3030 -4146.66 -17.3426 -26.3266 -17.3426 -4140.95 51.383 -26.3266 51.383 -3576.02 GPRESSURE: 3030 -4151.83 -17.4188 -26.1705 -16.6276 -4146.44 49.8477 -24.5223 50.3676 -3576.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3030 3146.3044 4016.5186 5596.4010 12.0604 -109287.0451 4780.2966 0.0000 0.0000 0.0000 -91735.4641 0.0000 -91735.4641 -91735.4641 0.0000 -3954.5432 -3958.2570 373612.4489 -3954.5432 -3958.2570 LINE MINIMIZER REDUCING GRADIENT FROM 4520.67 TO 4.52067 PRESSURE: 3031 -4148.04 -17.1376 -27.794 -17.1376 -4144.51 51.3078 -27.794 51.3078 -3573.3 GPRESSURE: 3031 -4151.75 -17.7636 -27.8728 -16.5367 -4148.41 49.454 -26.8775 50.0978 -3574.59 ENERGY: 3031 3146.0103 4015.7594 5596.4091 12.0241 -109288.4252 4780.8369 0.0000 0.0000 0.0000 -91737.3855 0.0000 -91737.3855 -91737.3855 0.0000 -3955.2837 -3958.2506 373612.4489 -3955.2837 -3958.2506 PRESSURE: 3032 -4150.45 -17.0012 -29.2843 -17.0012 -4149.01 51.2072 -29.2843 51.2072 -3571.63 GPRESSURE: 3032 -4151.82 -18.1682 -29.6253 -16.514 -4150.54 49.0242 -29.2751 49.8097 -3572.93 ENERGY: 3032 3146.6526 4015.3306 5596.4392 12.0225 -109290.0073 4781.4953 0.0000 0.0000 0.0000 -91738.0670 0.0000 -91738.0670 -91738.0670 0.0000 -3957.0325 -3958.4293 373612.4489 -3957.0325 -3958.4293 PRESSURE: 3033 -4157.89 -16.6002 -32.2213 -16.6002 -4160.39 50.8623 -32.2213 50.8623 -3570.4 GPRESSURE: 3033 -4151.91 -18.8241 -33.1836 -16.337 -4154.75 48.0162 -34.0919 49.0767 -3569.38 ENERGY: 3033 3150.7488 4015.4646 5596.5650 12.1238 -109293.1703 4783.2040 0.0000 0.0000 0.0000 -91735.0642 0.0000 -91735.0642 -91735.0642 0.0000 -3962.8947 -3958.6790 373612.4489 -3962.8947 -3958.6790 LINE MINIMIZER BRACKET: DX 0.00059252 0.00118504 DU -0.681493 3.00283 DUDX -2196.02 141.375 4867.81 PRESSURE: 3034 -4150.17 -17.0023 -29.1267 -17.0023 -4148.53 51.2147 -29.1267 51.2147 -3571.74 GPRESSURE: 3034 -4151.81 -18.1147 -29.4396 -16.5031 -4150.32 49.0638 -29.0257 49.8359 -3573.08 ENERGY: 3034 3146.5463 4015.3586 5596.4352 12.0211 -109289.8421 4781.4239 0.0000 0.0000 0.0000 -91738.0570 0.0000 -91738.0570 -91738.0570 0.0000 -3956.8146 -3958.4039 373612.4489 -3956.8146 -3958.4039 LINE MINIMIZER BRACKET: DX 5.9252e-05 0.00118504 DU -0.0100364 3.00283 DUDX -92.9916 141.375 4867.81 PRESSURE: 3035 -4150.39 -17.0066 -29.247 -17.0066 -4148.91 51.2103 -29.247 51.2103 -3571.67 GPRESSURE: 3035 -4151.81 -18.1612 -29.5813 -16.5169 -4150.5 49.0347 -29.2169 49.817 -3572.98 ENERGY: 3035 3146.6276 4015.3367 5596.4383 12.0222 -109289.9779 4781.4789 0.0000 0.0000 0.0000 -91738.0742 0.0000 -91738.0742 -91738.0742 0.0000 -3956.9907 -3958.4322 373612.4489 -3956.9907 -3958.4322 LINE MINIMIZER BRACKET: DX 4.57742e-05 1.34779e-05 DU -0.0172096 0.00717319 DUDX -92.9916 88.0392 141.375 PRESSURE: 3036 -4150.37 -17.011 -29.2384 -17.011 -4148.88 51.2106 -29.2384 51.2106 -3571.68 GPRESSURE: 3036 -4151.82 -18.1614 -29.5704 -16.5201 -4150.49 49.0373 -29.2013 49.8193 -3572.99 ENERGY: 3036 3146.6192 4015.3388 5596.4380 12.0221 -109289.9706 4781.4734 0.0000 0.0000 0.0000 -91738.0791 0.0000 -91738.0791 -91738.0791 0.0000 -3956.9793 -3958.4358 373612.4489 -3956.9793 -3958.4358 LINE MINIMIZER BRACKET: DX 4.11968e-05 4.57742e-06 DU -0.0221251 0.00491557 DUDX -92.9916 69.9119 88.0392 PRESSURE: 3037 -4150.35 -17.0093 -29.2277 -17.0093 -4148.84 51.2092 -29.2277 51.2092 -3571.69 GPRESSURE: 3037 -4151.81 -18.1557 -29.5577 -16.5173 -4150.47 49.0379 -29.1838 49.8191 -3573 ENERGY: 3037 3146.6117 4015.3407 5596.4377 12.0220 -109289.9534 4781.4684 0.0000 0.0000 0.0000 -91738.0729 0.0000 -91738.0729 -91738.0729 0.0000 -3956.9583 -3958.4279 373612.4489 -3956.9583 -3958.4279 LINE MINIMIZER BRACKET: DX 4.11968e-06 4.57742e-06 DU -0.00617553 0.00491557 DUDX 53.6424 69.9119 88.0392 PRESSURE: 3038 -4150.37 -17.011 -29.2384 -17.011 -4148.88 51.2106 -29.2384 51.2106 -3571.68 GPRESSURE: 3038 -4151.82 -18.1614 -29.5704 -16.5201 -4150.49 49.0373 -29.2013 49.8193 -3572.99 ENERGY: 3038 3146.6192 4015.3388 5596.4380 12.0221 -109289.9706 4781.4734 0.0000 0.0000 0.0000 -91738.0791 0.0000 -91738.0791 -91738.0791 0.0000 -3956.9793 -3958.4358 373612.4489 -3956.9793 -3958.4358 LINE MINIMIZER REDUCING GRADIENT FROM 3937.1 TO 3.9371 PRESSURE: 3039 -4154.88 -16.8216 -31.7025 -16.8216 -4147.68 50.202 -31.7025 50.202 -3574.69 GPRESSURE: 3039 -4154.76 -18.0857 -31.1603 -16.4062 -4148.5 48.7462 -31.4616 49.6915 -3575.92 ENERGY: 3039 3146.2784 4013.4912 5596.4741 12.0370 -109290.3751 4782.3383 0.0000 0.0000 0.0000 -91739.7560 0.0000 -91739.7560 -91739.7560 0.0000 -3959.0841 -3959.7253 373612.4489 -3959.0841 -3959.7253 PRESSURE: 3040 -4160.3 -16.628 -34.0716 -16.628 -4147.34 49.2026 -34.0716 49.2026 -3578.51 GPRESSURE: 3040 -4157.84 -17.9953 -32.6932 -16.2745 -4146.66 48.4425 -33.6621 49.5696 -3578.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3040 3146.8680 4011.9706 5596.5330 12.0889 -109290.9205 4783.3159 0.0000 0.0000 0.0000 -91740.1441 0.0000 -91740.1441 -91740.1441 0.0000 -3962.0506 -3961.1503 373612.4489 -3962.0506 -3961.1503 PRESSURE: 3041 -4173.65 -16.3546 -38.8101 -16.3546 -4148.91 47.1957 -38.8101 47.1957 -3588.05 GPRESSURE: 3041 -4164.18 -17.8977 -35.8685 -16.0836 -4143.13 47.7667 -38.1662 49.277 -3584.87 ENERGY: 3041 3150.8456 4009.9089 5596.7190 12.3027 -109292.1129 4785.6466 0.0000 0.0000 0.0000 -91736.6902 0.0000 -91736.6902 -91736.6902 0.0000 -3970.2038 -3964.0603 373612.4489 -3970.2038 -3964.0603 LINE MINIMIZER BRACKET: DX 0.000621553 0.00124311 DU -0.388082 3.4539 DUDX -1728.36 493.581 4989.15 PRESSURE: 3042 -4159.06 -16.6561 -33.5494 -16.6561 -4147.37 49.4304 -33.5494 49.4304 -3577.64 GPRESSURE: 3042 -4157.18 -18.0012 -32.3512 -16.2933 -4147.08 48.5181 -33.1729 49.6036 -3578.31 ENERGY: 3042 3146.6578 4012.2782 5596.5180 12.0743 -109290.8185 4783.0900 0.0000 0.0000 0.0000 -91740.2003 0.0000 -91740.2003 -91740.2003 0.0000 -3961.3536 -3960.8561 373612.4489 -3961.3536 -3960.8561 LINE MINIMIZER BRACKET: DX 0.000484344 0.000137209 DU -0.444273 0.0561915 DUDX -1728.36 1.78863 493.581 LINE MINIMIZER REDUCING GRADIENT FROM 3850.83 TO 3.85083 PRESSURE: 3043 -4158.16 -15.1151 -31.5952 -15.1151 -4153.51 48.1326 -31.5952 48.1326 -3577.42 GPRESSURE: 3043 -4153.24 -16.3309 -30.3266 -15.4589 -4151.31 47.3895 -31.3292 48.9146 -3576.21 ENERGY: 3043 3147.5483 4010.2027 5596.5657 12.0903 -109292.4210 4784.1648 0.0000 0.0000 0.0000 -91741.8493 0.0000 -91741.8493 -91741.8493 0.0000 -3963.0300 -3960.2529 373612.4489 -3963.0300 -3960.2529 PRESSURE: 3044 -4157.95 -13.6651 -29.6579 -13.6651 -4160.34 46.8184 -29.6579 46.8184 -3577.96 GPRESSURE: 3044 -4149.26 -14.7388 -28.352 -14.7015 -4155.55 46.2157 -29.5305 48.2001 -3574.21 ENERGY: 3044 3149.4291 4008.4857 5596.6365 12.1352 -109294.0349 4785.3548 0.0000 0.0000 0.0000 -91741.9936 0.0000 -91741.9936 -91741.9936 0.0000 -3965.4178 -3959.6719 373612.4489 -3965.4178 -3959.6719 PRESSURE: 3045 -4160.14 -10.618 -25.6331 -10.618 -4176.2 44.0258 -25.6331 44.0258 -3581.23 GPRESSURE: 3045 -4141.68 -11.3623 -24.3299 -13.0036 -4164.16 43.6556 -25.854 46.551 -3570.37 ENERGY: 3045 3156.1680 4006.1264 5596.8455 12.3119 -109297.5200 4788.1219 0.0000 0.0000 0.0000 -91737.9463 0.0000 -91737.9463 -91737.9463 0.0000 -3972.5229 -3958.7384 373612.4489 -3972.5229 -3958.7384 LINE MINIMIZER BRACKET: DX 0.000624288 0.00124858 DU -0.144341 4.04729 DUDX -1511.28 842.712 5606.18 PRESSURE: 3046 -4157.92 -14.2281 -30.4339 -14.2281 -4157.57 47.3568 -30.4339 47.3568 -3577.66 GPRESSURE: 3046 -4150.8 -15.3609 -29.1384 -14.9938 -4153.87 46.7024 -30.2474 48.504 -3574.99 ENERGY: 3046 3148.5730 4009.1167 5596.6060 12.1141 -109293.3894 4784.8736 0.0000 0.0000 0.0000 -91742.1061 0.0000 -91742.1061 -91742.1061 0.0000 -3964.3854 -3959.8869 373612.4489 -3964.3854 -3959.8869 LINE MINIMIZER BRACKET: DX 0.000379347 0.000244941 DU -0.256847 0.112506 DUDX -1511.28 -82.5687 842.712 PRESSURE: 3047 -4157.91 -14.1708 -30.3498 -14.1708 -4157.84 47.3012 -30.3498 47.3012 -3577.7 GPRESSURE: 3047 -4150.64 -15.2975 -29.0532 -14.9645 -4154.04 46.6521 -30.1698 48.4717 -3574.92 ENERGY: 3047 3148.6517 4009.0511 5596.6089 12.1160 -109293.4559 4784.9208 0.0000 0.0000 0.0000 -91742.1073 0.0000 -91742.1073 -91742.1073 0.0000 -3964.4858 -3959.8675 373612.4489 -3964.4858 -3959.8675 LINE MINIMIZER BRACKET: DX 2.44941e-05 0.000220447 DU -0.0012117 0.113718 DUDX -82.5687 9.86134 842.712 PRESSURE: 3048 -4157.91 -14.1754 -30.3612 -14.1754 -4157.81 47.3087 -30.3612 47.3087 -3577.7 GPRESSURE: 3048 -4150.65 -15.3027 -29.0645 -14.9661 -4154.02 46.6589 -30.1806 48.4768 -3574.93 ENERGY: 3048 3148.6438 4009.0576 5596.6086 12.1158 -109293.4487 4784.9161 0.0000 0.0000 0.0000 -91742.1068 0.0000 -91742.1068 -91742.1068 0.0000 -3964.4752 -3959.8689 373612.4489 -3964.4752 -3959.8689 LINE MINIMIZER BRACKET: DX 2.44941e-06 0.000220447 DU -0.000579165 0.113718 DUDX 0.61284 9.86134 842.712 PRESSURE: 3049 -4157.91 -14.1708 -30.3498 -14.1708 -4157.84 47.3012 -30.3498 47.3012 -3577.7 GPRESSURE: 3049 -4150.64 -15.2975 -29.0532 -14.9645 -4154.04 46.6521 -30.1698 48.4717 -3574.92 ENERGY: 3049 3148.6517 4009.0511 5596.6089 12.1160 -109293.4559 4784.9208 0.0000 0.0000 0.0000 -91742.1073 0.0000 -91742.1073 -91742.1073 0.0000 -3964.4858 -3959.8675 373612.4489 -3964.4858 -3959.8675 LINE MINIMIZER REDUCING GRADIENT FROM 3713.51 TO 3.71351 PRESSURE: 3050 -4159.73 -14.4402 -31.68 -14.4402 -4160.15 47.12 -31.68 47.12 -3576.1 GPRESSURE: 3050 -4149.81 -15.2045 -31.2971 -15.8599 -4153.68 46.2489 -31.9183 48.3147 -3570.1 TIMING: 3050 CPU: 496.207, 0.16136/step Wall: 496.207, 0.16136/step, 0.0425811 hours remaining, 2588.710938 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 3149.5044 4008.0059 5596.5620 12.1521 -109295.8771 4785.8509 0.0000 0.0000 0.0000 -91743.8018 0.0000 -91743.8018 -91743.8018 0.0000 -3965.3242 -3957.8614 373612.4489 -3965.3242 -3957.8614 PRESSURE: 3051 -4162.28 -14.6904 -33.0528 -14.6904 -4163.08 47.0213 -33.0528 47.0213 -3575.11 GPRESSURE: 3051 -4149.01 -15.0749 -33.6016 -16.7251 -4153.26 45.9095 -33.7209 48.2261 -3565.24 ENERGY: 3051 3151.2400 4007.2552 5596.5334 12.2188 -109298.3049 4786.9014 0.0000 0.0000 0.0000 -91744.1562 0.0000 -91744.1562 -91744.1562 0.0000 -3966.8259 -3955.8390 373612.4489 -3966.8259 -3955.8390 PRESSURE: 3052 -4169.69 -15.2849 -35.4716 -15.2849 -4171.01 46.5832 -35.4716 46.5832 -3575.09 GPRESSURE: 3052 -4147.55 -14.8468 -37.9398 -18.4962 -4152.49 44.9305 -37.045 47.7714 -3555.53 ENERGY: 3052 3157.3618 4006.6374 5596.5310 12.4433 -109303.3250 4789.4085 0.0000 0.0000 0.0000 -91740.9429 0.0000 -91740.9429 -91740.9429 0.0000 -3971.9297 -3951.8536 373612.4489 -3971.9297 -3951.8536 LINE MINIMIZER BRACKET: DX 0.00062707 0.00125414 DU -0.354436 3.2133 DUDX -1646.6 434.905 4654.46 PRESSURE: 3053 -4161.66 -14.6262 -32.7586 -14.6262 -4162.39 47.0303 -32.7586 47.0303 -3575.29 GPRESSURE: 3053 -4149.18 -15.0967 -33.1026 -16.5293 -4153.36 45.9723 -33.3311 48.2342 -3566.31 ENERGY: 3053 3150.7875 4007.3933 5596.5381 12.2017 -109297.7799 4786.6622 0.0000 0.0000 0.0000 -91744.1971 0.0000 -91744.1971 -91744.1971 0.0000 -3966.4469 -3956.2846 373612.4489 -3966.4469 -3956.2846 LINE MINIMIZER BRACKET: DX 0.00049073 0.00013634 DU -0.395271 0.040835 DUDX -1646.6 -19.2528 434.905 PRESSURE: 3054 -4161.72 -14.6313 -32.7847 -14.6313 -4162.46 47.0214 -32.7847 47.0214 -3575.27 GPRESSURE: 3054 -4149.16 -15.0937 -33.1485 -16.5477 -4153.34 45.9581 -33.3668 48.2258 -3566.2 ENERGY: 3054 3150.8309 4007.3789 5596.5376 12.2034 -109297.8284 4786.6859 0.0000 0.0000 0.0000 -91744.1918 0.0000 -91744.1918 -91744.1918 0.0000 -3966.4793 -3956.2361 373612.4489 -3966.4793 -3956.2361 LINE MINIMIZER BRACKET: DX 0.00049073 1.3634e-05 DU -0.395271 0.00522513 DUDX -1646.6 -19.2528 26.1353 PRESSURE: 3055 -4161.66 -14.6268 -32.7611 -14.6268 -4162.4 47.0307 -32.7611 47.0307 -3575.29 GPRESSURE: 3055 -4149.18 -15.0967 -33.1068 -16.5312 -4153.36 45.9723 -33.3346 48.2347 -3566.3 ENERGY: 3055 3150.7918 4007.3919 5596.5380 12.2019 -109297.7849 4786.6646 0.0000 0.0000 0.0000 -91744.1968 0.0000 -91744.1968 -91744.1968 0.0000 -3966.4504 -3956.2801 373612.4489 -3966.4504 -3956.2801 LINE MINIMIZER BRACKET: DX 0.00049073 1.3634e-06 DU -0.395271 0.000286701 DUDX -1646.6 -19.2528 -14.724 PRESSURE: 3056 -4161.66 -14.6262 -32.7586 -14.6262 -4162.39 47.0303 -32.7586 47.0303 -3575.29 GPRESSURE: 3056 -4149.18 -15.0967 -33.1026 -16.5293 -4153.36 45.9723 -33.3311 48.2342 -3566.31 ENERGY: 3056 3150.7875 4007.3933 5596.5381 12.2017 -109297.7799 4786.6622 0.0000 0.0000 0.0000 -91744.1971 0.0000 -91744.1971 -91744.1971 0.0000 -3966.4469 -3956.2846 373612.4489 -3966.4469 -3956.2846 LINE MINIMIZER REDUCING GRADIENT FROM 3608.05 TO 3.60805 PRESSURE: 3057 -4157.65 -15.4271 -32.3657 -15.4271 -4160.93 46.9875 -32.3657 46.9875 -3574.85 GPRESSURE: 3057 -4147.31 -15.5881 -32.9608 -17.7145 -4151.91 46.8393 -33.1206 49.1196 -3565.25 ENERGY: 3057 3150.7263 4006.9471 5596.4622 12.2056 -109300.0569 4787.8325 0.0000 0.0000 0.0000 -91745.8832 0.0000 -91745.8832 -91745.8832 0.0000 -3964.4782 -3954.8241 373612.4489 -3964.4782 -3954.8241 PRESSURE: 3058 -4154.4 -16.2405 -31.9027 -16.2405 -4160.14 46.8483 -31.9027 46.8483 -3574.99 GPRESSURE: 3058 -4145.52 -16.0798 -32.7718 -18.8993 -4150.49 47.5853 -32.8624 49.8881 -3564.16 ENERGY: 3058 3151.3772 4006.7416 5596.4046 12.2417 -109302.3981 4789.1264 0.0000 0.0000 0.0000 -91746.5065 0.0000 -91746.5065 -91746.5065 0.0000 -3963.1766 -3953.3879 373612.4489 -3963.1766 -3953.3879 PRESSURE: 3059 -4150.23 -18.009 -30.9125 -18.009 -4160.57 46.5001 -30.9125 46.5001 -3577.05 GPRESSURE: 3059 -4142.22 -17.1553 -32.405 -21.3583 -4147.72 48.9371 -32.3451 51.2934 -3561.97 ENERGY: 3059 3154.8181 4007.0535 5596.3461 12.4104 -109307.3539 4792.1286 0.0000 0.0000 0.0000 -91744.5972 0.0000 -91744.5972 -91744.5972 0.0000 -3962.6195 -3950.6342 373612.4489 -3962.6195 -3950.6342 LINE MINIMIZER BRACKET: DX 0.000630448 0.0012609 DU -0.623327 1.90931 DUDX -1900 -177.33 3325.01 PRESSURE: 3060 -4153.87 -16.4181 -31.8131 -16.4181 -4160.06 46.8472 -31.8131 46.8472 -3575.05 GPRESSURE: 3060 -4145.2 -16.191 -32.7395 -19.151 -4150.21 47.7594 -32.8151 50.0654 -3563.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060 3151.5929 4006.7295 5596.3954 12.2528 -109302.8737 4789.4009 0.0000 0.0000 0.0000 -91746.5022 0.0000 -91746.5022 -91746.5022 0.0000 -3962.9950 -3953.1017 373612.4489 -3962.9950 -3953.1017 LINE MINIMIZER BRACKET: DX 0.000630448 0.00012609 DU -0.623327 0.00431395 DUDX -1900 -177.33 169.15 PRESSURE: 3061 -4154.15 -16.3055 -31.8693 -16.3055 -4160.12 46.8429 -31.8693 46.8429 -3575.03 GPRESSURE: 3061 -4145.36 -16.1172 -32.7626 -18.996 -4150.38 47.6533 -32.8464 49.9581 -3564.07 ENERGY: 3061 3151.4642 4006.7354 5596.4007 12.2462 -109302.5991 4789.2408 0.0000 0.0000 0.0000 -91746.5119 0.0000 -91746.5119 -91746.5119 0.0000 -3963.0993 -3953.2691 373612.4489 -3963.0993 -3953.2691 LINE MINIMIZER BRACKET: DX 5.28484e-05 7.32411e-05 DU -0.00534428 0.00965823 DUDX -177.33 -32.2019 169.15 PRESSURE: 3062 -4154.12 -16.3158 -31.8695 -16.3158 -4160.1 46.8427 -31.8695 46.8427 -3575.03 GPRESSURE: 3062 -4145.34 -16.1233 -32.7659 -19.0106 -4150.36 47.6631 -32.8494 49.9683 -3564.05 ENERGY: 3062 3151.4766 4006.7346 5596.4001 12.2468 -109302.6207 4789.2567 0.0000 0.0000 0.0000 -91746.5058 0.0000 -91746.5058 -91746.5058 0.0000 -3963.0824 -3953.2464 373612.4489 -3963.0824 -3953.2464 LINE MINIMIZER BRACKET: DX 5.28484e-05 7.32411e-06 DU -0.00534428 0.0060421 DUDX -177.33 -32.2019 -12.0723 PRESSURE: 3063 -4154.15 -16.3055 -31.8693 -16.3055 -4160.12 46.8429 -31.8693 46.8429 -3575.03 GPRESSURE: 3063 -4145.36 -16.1172 -32.7626 -18.996 -4150.38 47.6533 -32.8464 49.9581 -3564.07 ENERGY: 3063 3151.4642 4006.7354 5596.4007 12.2462 -109302.5991 4789.2408 0.0000 0.0000 0.0000 -91746.5119 0.0000 -91746.5119 -91746.5119 0.0000 -3963.0993 -3953.2691 373612.4489 -3963.0993 -3953.2691 LINE MINIMIZER REDUCING GRADIENT FROM 4371.47 TO 4.37147 PRESSURE: 3064 -4149.51 -14.298 -28.8452 -14.298 -4156.68 44.9736 -28.8452 44.9736 -3568.87 GPRESSURE: 3064 -4143.53 -13.3653 -30.1059 -16.9567 -4149.99 46.1905 -29.7629 48.412 -3561.39 ENERGY: 3064 3150.7536 4006.9916 5596.3601 12.2142 -109305.2450 4790.6159 0.0000 0.0000 0.0000 -91748.3096 0.0000 -91748.3096 -91748.3096 0.0000 -3958.3534 -3951.6392 373612.4489 -3958.3534 -3951.6392 PRESSURE: 3065 -4145.81 -12.307 -25.775 -12.307 -4154.12 43.0116 -25.775 43.0116 -3563.45 GPRESSURE: 3065 -4141.82 -10.6162 -27.4335 -14.9201 -4149.73 44.6124 -26.6584 46.7557 -3558.74 ENERGY: 3065 3150.9921 4007.5267 5596.3363 12.2053 -109308.0199 4792.1475 0.0000 0.0000 0.0000 -91748.8119 0.0000 -91748.8119 -91748.8119 0.0000 -3954.4617 -3950.0972 373612.4489 -3954.4617 -3950.0972 PRESSURE: 3066 -4140.84 -8.41404 -19.2407 -8.41404 -4151.12 38.8224 -19.2407 38.8224 -3554.43 GPRESSURE: 3066 -4138.33 -5.15053 -21.7795 -10.8506 -4149.02 41.1112 -20.1296 43.1077 -3553.1 ENERGY: 3066 3154.3225 4009.4342 5596.3393 12.2573 -109313.5765 4795.7413 0.0000 0.0000 0.0000 -91745.4819 0.0000 -91745.4819 -91745.4819 0.0000 -3948.7947 -3946.8171 373612.4489 -3948.7947 -3946.8171 LINE MINIMIZER BRACKET: DX 0.000567697 0.00113539 DU -0.502333 3.33004 DUDX -1975.51 445.505 5378.14 PRESSURE: 3067 -4146.42 -12.6288 -26.2788 -12.6288 -4154.5 43.337 -26.2788 43.337 -3564.31 GPRESSURE: 3067 -4142.14 -11.0666 -27.8681 -15.25 -4149.78 44.8755 -27.1653 47.0296 -3559.19 ENERGY: 3067 3150.8860 4007.4177 5596.3391 12.2052 -109307.5683 4791.8796 0.0000 0.0000 0.0000 -91748.8408 0.0000 -91748.8408 -91748.8408 0.0000 -3955.0770 -3950.3727 373612.4489 -3955.0770 -3950.3727 LINE MINIMIZER BRACKET: DX 0.000472643 9.50535e-05 DU -0.531159 0.0288259 DUDX -1975.51 38.1823 445.505 PRESSURE: 3068 -4146.69 -12.7849 -26.519 -12.7849 -4154.73 43.5027 -26.519 43.5027 -3564.73 GPRESSURE: 3068 -4142.27 -11.2857 -28.0738 -15.411 -4149.84 45.0093 -27.4075 47.1704 -3559.4 ENERGY: 3068 3150.8431 4007.3663 5596.3407 12.2054 -109307.3382 4791.7481 0.0000 0.0000 0.0000 -91748.8345 0.0000 -91748.8345 -91748.8345 0.0000 -3955.3847 -3950.5030 373612.4489 -3955.3847 -3950.5030 LINE MINIMIZER BRACKET: DX 4.72643e-05 9.50535e-05 DU -0.00622483 0.0288259 DUDX -163.956 38.1823 445.505 PRESSURE: 3069 -4146.44 -12.6446 -26.3061 -12.6446 -4154.52 43.3581 -26.3061 43.3581 -3564.36 GPRESSURE: 3069 -4142.15 -11.0894 -27.8919 -15.2665 -4149.79 44.8931 -27.1926 47.048 -3559.21 ENERGY: 3069 3150.8808 4007.4118 5596.3393 12.2052 -109307.5375 4791.8647 0.0000 0.0000 0.0000 -91748.8356 0.0000 -91748.8356 -91748.8356 0.0000 -3955.1063 -3950.3821 373612.4489 -3955.1063 -3950.3821 LINE MINIMIZER BRACKET: DX 5.31142e-06 9.50535e-05 DU -0.00511931 0.0288259 DUDX 15.435 38.1823 445.505 PRESSURE: 3070 -4146.42 -12.6288 -26.2788 -12.6288 -4154.5 43.337 -26.2788 43.337 -3564.31 GPRESSURE: 3070 -4142.14 -11.0666 -27.8681 -15.25 -4149.78 44.8755 -27.1653 47.0296 -3559.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070 3150.8860 4007.4177 5596.3391 12.2052 -109307.5683 4791.8796 0.0000 0.0000 0.0000 -91748.8408 0.0000 -91748.8408 -91748.8408 0.0000 -3955.0770 -3950.3727 373612.4489 -3955.0770 -3950.3727 LINE MINIMIZER REDUCING GRADIENT FROM 4507.41 TO 4.50741 PRESSURE: 3071 -4143.4 -15.4543 -27.135 -15.4543 -4148.92 46.0726 -27.135 46.0726 -3562.28 GPRESSURE: 3071 -4140.95 -13.2562 -29.3514 -17.6283 -4147.77 46.6615 -27.7416 48.4812 -3559.63 ENERGY: 3071 3149.7978 4008.7760 5596.3518 12.1534 -109311.1822 4793.5324 0.0000 0.0000 0.0000 -91750.5708 0.0000 -91750.5708 -91750.5708 0.0000 -3951.5358 -3949.4506 373612.4489 -3951.5358 -3949.4506 PRESSURE: 3072 -4141.33 -18.1792 -27.9032 -18.1792 -4144.23 48.8817 -27.9032 48.8817 -3560.93 GPRESSURE: 3072 -4139.8 -15.317 -30.781 -19.8721 -4145.83 48.4855 -28.2668 49.9694 -3559.99 ENERGY: 3072 3149.7147 4010.4595 5596.3841 12.1283 -109314.8537 4795.3491 0.0000 0.0000 0.0000 -91750.8180 0.0000 -91750.8180 -91750.8180 0.0000 -3948.8311 -3948.5417 373612.4489 -3948.8311 -3948.5417 PRESSURE: 3073 -4139.97 -23.8636 -29.217 -23.8636 -4137.54 54.2949 -29.217 54.2949 -3560.52 GPRESSURE: 3073 -4137.63 -19.5835 -33.5237 -24.4917 -4142.15 51.832 -29.1939 52.6316 -3560.69 ENERGY: 3073 3152.5705 4014.8027 5596.5066 12.1580 -109322.4941 4799.5314 0.0000 0.0000 0.0000 -91746.9248 0.0000 -91746.9248 -91746.9248 0.0000 -3946.0116 -3946.8261 373612.4489 -3946.0116 -3946.8261 LINE MINIMIZER BRACKET: DX 0.000551389 0.00110278 DU -0.24724 3.89324 DUDX -1832.19 865.842 6350.27 PRESSURE: 3074 -4141.87 -17.2821 -27.6641 -17.2821 -4145.65 47.9707 -27.6641 47.9707 -3561.32 GPRESSURE: 3074 -4140.14 -14.6409 -30.3189 -19.1355 -4146.44 47.9023 -28.1039 49.4959 -3559.9 ENERGY: 3074 3149.6309 4009.8691 5596.3713 12.1336 -109313.6222 4794.7318 0.0000 0.0000 0.0000 -91750.8855 0.0000 -91750.8855 -91750.8855 0.0000 -3949.6139 -3948.8249 373612.4489 -3949.6139 -3948.8249 LINE MINIMIZER BRACKET: DX 0.000369757 0.000181632 DU -0.314712 0.0674719 DUDX -1832.19 -25.6993 865.842 PRESSURE: 3075 -4141.8 -17.3786 -27.6819 -17.3786 -4145.52 48.0574 -27.6819 48.0574 -3561.28 GPRESSURE: 3075 -4140.1 -14.7151 -30.3597 -19.2166 -4146.38 47.957 -28.1134 49.5386 -3559.92 ENERGY: 3075 3149.6344 4009.9265 5596.3725 12.1329 -109313.7479 4794.7926 0.0000 0.0000 0.0000 -91750.8889 0.0000 -91750.8889 -91750.8889 0.0000 -3949.5345 -3948.7996 373612.4489 -3949.5345 -3948.7996 LINE MINIMIZER BRACKET: DX 1.81632e-05 0.000163469 DU -0.00335532 0.0708272 DUDX -25.6993 63.3134 865.842 PRESSURE: 3076 -4141.81 -17.3639 -27.6801 -17.3639 -4145.54 48.0481 -27.6801 48.0481 -3561.29 GPRESSURE: 3076 -4140.1 -14.7033 -30.3545 -19.2041 -4146.4 47.9515 -28.1126 49.5347 -3559.92 ENERGY: 3076 3149.6339 4009.9192 5596.3723 12.1330 -109313.7347 4794.7849 0.0000 0.0000 0.0000 -91750.8914 0.0000 -91750.8914 -91750.8914 0.0000 -3949.5476 -3948.8058 373612.4489 -3949.5476 -3948.8058 LINE MINIMIZER BRACKET: DX 1.58451e-05 2.31808e-06 DU -0.00585527 0.00249995 DUDX -25.6993 51.9997 63.3134 PRESSURE: 3077 -4141.81 -17.3587 -27.6766 -17.3587 -4145.54 48.0452 -27.6766 48.0452 -3561.29 GPRESSURE: 3077 -4140.1 -14.7 -30.3487 -19.2002 -4146.39 47.9514 -28.1098 49.5354 -3559.91 ENERGY: 3077 3149.6336 4009.9141 5596.3722 12.1331 -109313.7173 4794.7796 0.0000 0.0000 0.0000 -91750.8848 0.0000 -91750.8848 -91750.8848 0.0000 -3949.5479 -3948.8014 373612.4489 -3949.5479 -3948.8014 LINE MINIMIZER BRACKET: DX 1.58451e-06 2.31808e-06 DU -0.00659999 0.00249995 DUDX 44.2113 51.9997 63.3134 PRESSURE: 3078 -4141.81 -17.3639 -27.6801 -17.3639 -4145.54 48.0481 -27.6801 48.0481 -3561.29 GPRESSURE: 3078 -4140.1 -14.7033 -30.3545 -19.2041 -4146.4 47.9515 -28.1126 49.5347 -3559.92 ENERGY: 3078 3149.6339 4009.9192 5596.3723 12.1330 -109313.7347 4794.7849 0.0000 0.0000 0.0000 -91750.8914 0.0000 -91750.8914 -91750.8914 0.0000 -3949.5476 -3948.8058 373612.4489 -3949.5476 -3948.8058 LINE MINIMIZER REDUCING GRADIENT FROM 3512.24 TO 3.51224 PRESSURE: 3079 -4139.65 -17.176 -28.1669 -17.176 -4144.11 49.1992 -28.1669 49.1992 -3561.24 GPRESSURE: 3079 -4140.2 -14.5167 -30.8283 -18.6467 -4146.26 49.0475 -28.0835 49.8361 -3560.67 ENERGY: 3079 3148.9733 4011.4602 5596.3778 12.0673 -109317.6363 4796.2877 0.0000 0.0000 0.0000 -91752.4700 0.0000 -91752.4700 -91752.4700 0.0000 -3948.3331 -3949.0452 373612.4489 -3948.3331 -3949.0452 PRESSURE: 3080 -4138.33 -17.0001 -28.6516 -17.0001 -4143.37 50.4265 -28.6516 50.4265 -3561.99 GPRESSURE: 3080 -4140.43 -14.3221 -31.3174 -18.0782 -4146.18 50.2123 -28.0646 50.2011 -3561.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3080 3149.0549 4013.2649 5596.4040 12.0386 -109321.6715 4797.8965 0.0000 0.0000 0.0000 -91753.0127 0.0000 -91753.0127 -91753.0127 0.0000 -3947.8968 -3949.4047 373612.4489 -3947.8968 -3949.4047 PRESSURE: 3081 -4137.84 -16.7182 -29.5568 -16.7182 -4144 52.6907 -29.5568 52.6907 -3565.45 GPRESSURE: 3081 -4140.96 -13.9407 -32.2785 -16.9553 -4146.17 52.3086 -28.01 50.7027 -3563.52 ENERGY: 3081 3151.4461 4017.6653 5596.5186 12.0926 -109329.9070 4801.4546 0.0000 0.0000 0.0000 -91750.7298 0.0000 -91750.7298 -91750.7298 0.0000 -3949.0957 -3950.2155 373612.4489 -3949.0957 -3950.2155 LINE MINIMIZER BRACKET: DX 0.000617364 0.00123473 DU -0.542616 2.28282 DUDX -1686.8 146.869 3844.97 PRESSURE: 3082 -4138.43 -17.0157 -28.6061 -17.0157 -4143.38 50.3147 -28.6061 50.3147 -3561.88 GPRESSURE: 3082 -4140.41 -14.3402 -31.2715 -18.1339 -4146.15 50.1066 -28.0689 50.1777 -3561.51 ENERGY: 3082 3149.0133 4013.0726 5596.4004 12.0398 -109321.2533 4797.7307 0.0000 0.0000 0.0000 -91752.9965 0.0000 -91752.9965 -91752.9965 0.0000 -3947.8966 -3949.3553 373612.4489 -3947.8966 -3949.3553 LINE MINIMIZER BRACKET: DX 6.17364e-05 0.00123473 DU -0.0161606 2.28282 DUDX -36.8098 146.869 3844.97 PRESSURE: 3083 -4138.34 -17.0006 -28.6445 -17.0006 -4143.38 50.4054 -28.6445 50.4054 -3561.98 GPRESSURE: 3083 -4140.42 -14.323 -31.3108 -18.0856 -4146.18 50.1927 -28.0666 50.1955 -3561.59 ENERGY: 3083 3149.0468 4013.2301 5596.4033 12.0388 -109321.5993 4797.8666 0.0000 0.0000 0.0000 -91753.0136 0.0000 -91753.0136 -91753.0136 0.0000 -3947.8994 -3949.3989 373612.4489 -3947.8994 -3949.3989 LINE MINIMIZER BRACKET: DX 5.0642e-05 1.10944e-05 DU -0.0170902 0.000929682 DUDX -36.8098 113.87 146.869 PRESSURE: 3084 -4138.36 -17.0016 -28.6382 -17.0016 -4143.38 50.397 -28.6382 50.397 -3561.97 GPRESSURE: 3084 -4140.42 -14.3245 -31.3045 -18.0904 -4146.18 50.1852 -28.065 50.1966 -3561.58 ENERGY: 3084 3149.0423 4013.2102 5596.4030 12.0389 -109321.5589 4797.8494 0.0000 0.0000 0.0000 -91753.0151 0.0000 -91753.0151 -91753.0151 0.0000 -3947.9021 -3949.3970 373612.4489 -3947.9021 -3949.3970 LINE MINIMIZER BRACKET: DX 4.42537e-05 6.38828e-06 DU -0.0185896 0.00149934 DUDX -36.8098 94.8424 113.87 PRESSURE: 3085 -4138.37 -17.0008 -28.6359 -17.0008 -4143.39 50.386 -28.6359 50.386 -3561.97 GPRESSURE: 3085 -4140.43 -14.3241 -31.3024 -18.0927 -4146.19 50.1745 -28.0663 50.1918 -3561.58 ENERGY: 3085 3149.0393 4013.1963 5596.4027 12.0390 -109321.5359 4797.8375 0.0000 0.0000 0.0000 -91753.0211 0.0000 -91753.0211 -91753.0211 0.0000 -3947.9093 -3949.4007 373612.4489 -3947.9093 -3949.4007 LINE MINIMIZER BRACKET: DX 3.98284e-05 4.42537e-06 DU -0.0246202 0.00603064 DUDX -36.8098 81.7128 94.8424 PRESSURE: 3086 -4138.37 -16.9984 -28.6299 -16.9984 -4143.39 50.3759 -28.6299 50.3759 -3561.96 GPRESSURE: 3086 -4140.42 -14.3214 -31.2963 -18.093 -4146.18 50.1652 -28.0636 50.1875 -3561.57 ENERGY: 3086 3149.0365 4013.1839 5596.4025 12.0391 -109321.5044 4797.8268 0.0000 0.0000 0.0000 -91753.0157 0.0000 -91753.0157 -91753.0157 0.0000 -3947.9046 -3949.3926 373612.4489 -3947.9046 -3949.3926 LINE MINIMIZER BRACKET: DX 3.98284e-06 4.42537e-06 DU -0.0054672 0.00603064 DUDX 69.8636 81.7128 94.8424 PRESSURE: 3087 -4138.37 -17.0008 -28.6359 -17.0008 -4143.39 50.386 -28.6359 50.386 -3561.97 GPRESSURE: 3087 -4140.43 -14.3241 -31.3024 -18.0927 -4146.19 50.1745 -28.0663 50.1918 -3561.58 ENERGY: 3087 3149.0393 4013.1963 5596.4027 12.0390 -109321.5359 4797.8375 0.0000 0.0000 0.0000 -91753.0211 0.0000 -91753.0211 -91753.0211 0.0000 -3947.9093 -3949.4007 373612.4489 -3947.9093 -3949.4007 LINE MINIMIZER REDUCING GRADIENT FROM 3610 TO 3.61 PRESSURE: 3088 -4136.91 -16.4356 -26.9294 -16.4356 -4143.47 48.8803 -26.9294 48.8803 -3560.72 GPRESSURE: 3088 -4139.13 -14.3928 -28.7961 -17.6931 -4146.96 48.4877 -25.2314 48.3517 -3561.5 ENERGY: 3088 3148.4965 4014.1657 5596.4270 12.0172 -109325.0322 4799.2346 0.0000 0.0000 0.0000 -91754.6912 0.0000 -91754.6912 -91754.6912 0.0000 -3947.0333 -3949.1978 373612.4489 -3947.0333 -3949.1978 PRESSURE: 3089 -4136.27 -15.9034 -25.2574 -15.9034 -4144.23 47.4223 -25.2574 47.4223 -3560.06 GPRESSURE: 3089 -4137.92 -14.474 -26.3412 -17.3055 -4147.76 46.8396 -22.4489 46.5442 -3561.36 ENERGY: 3089 3148.7105 4015.3795 5596.4666 12.0165 -109328.5544 4800.7272 0.0000 0.0000 0.0000 -91755.2542 0.0000 -91755.2542 -91755.2542 0.0000 -3946.8539 -3949.0146 373612.4489 -3946.8539 -3949.0146 PRESSURE: 3090 -4136.93 -14.8918 -21.7014 -14.8918 -4147.71 44.4675 -21.7014 44.4675 -3560.91 GPRESSURE: 3090 -4135.29 -14.6295 -21.2816 -16.5265 -4149.33 43.4633 -16.6996 42.8555 -3561.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3090 3151.4113 4018.5389 5596.5913 12.0782 -109335.6236 4804.0161 0.0000 0.0000 0.0000 -91752.9877 0.0000 -91752.9877 -91752.9877 0.0000 -3948.5162 -3948.6267 373612.4489 -3948.5162 -3948.6267 LINE MINIMIZER BRACKET: DX 0.000596313 0.00119263 DU -0.563049 2.26655 DUDX -1776.33 63.5428 3768.02 PRESSURE: 3091 -4136.31 -15.9475 -25.4237 -15.9475 -4144.13 47.5626 -25.4237 47.5626 -3560.09 GPRESSURE: 3091 -4138.06 -14.458 -26.5843 -17.337 -4147.68 47.0001 -22.7265 46.7191 -3561.36 ENERGY: 3091 3148.6550 4015.2471 5596.4619 12.0156 -109328.2023 4800.5735 0.0000 0.0000 0.0000 -91755.2492 0.0000 -91755.2492 -91755.2492 0.0000 -3946.8419 -3949.0339 373612.4489 -3946.8419 -3949.0339 LINE MINIMIZER BRACKET: DX 5.96313e-05 0.00119263 DU -0.00506393 2.26655 DUDX -120.773 63.5428 3768.02 PRESSURE: 3092 -4136.28 -15.9139 -25.2999 -15.9139 -4144.2 47.4547 -25.2999 47.4547 -3560.08 GPRESSURE: 3092 -4137.95 -14.4718 -26.3995 -17.3138 -4147.74 46.8761 -22.5152 46.5843 -3561.37 ENERGY: 3092 3148.6980 4015.3510 5596.4656 12.0163 -109328.4815 4800.6942 0.0000 0.0000 0.0000 -91755.2566 0.0000 -91755.2566 -91755.2566 0.0000 -3946.8533 -3949.0214 373612.4489 -3946.8533 -3949.0214 LINE MINIMIZER BRACKET: DX 4.68701e-05 1.27612e-05 DU -0.00743302 0.00236909 DUDX -120.773 24.1122 63.5428 PRESSURE: 3093 -4136.28 -15.9202 -25.304 -15.9202 -4144.2 47.4677 -25.304 47.4677 -3560.07 GPRESSURE: 3093 -4137.96 -14.4731 -26.4101 -17.3193 -4147.74 46.8907 -22.528 46.5999 -3561.36 ENERGY: 3093 3148.6934 4015.3405 5596.4652 12.0162 -109328.4500 4800.6821 0.0000 0.0000 0.0000 -91755.2526 0.0000 -91755.2526 -91755.2526 0.0000 -3946.8484 -3949.0191 373612.4489 -3946.8484 -3949.0191 LINE MINIMIZER BRACKET: DX 4.68701e-06 1.27612e-05 DU -0.00399862 0.00236909 DUDX 9.62026 24.1122 63.5428 PRESSURE: 3094 -4136.28 -15.9139 -25.2999 -15.9139 -4144.2 47.4547 -25.2999 47.4547 -3560.08 GPRESSURE: 3094 -4137.95 -14.4718 -26.3995 -17.3138 -4147.74 46.8761 -22.5152 46.5843 -3561.37 ENERGY: 3094 3148.6980 4015.3510 5596.4656 12.0163 -109328.4815 4800.6942 0.0000 0.0000 0.0000 -91755.2566 0.0000 -91755.2566 -91755.2566 0.0000 -3946.8533 -3949.0214 373612.4489 -3946.8533 -3949.0214 LINE MINIMIZER REDUCING GRADIENT FROM 4407.31 TO 4.40731 PRESSURE: 3095 -4137.04 -15.2117 -26.7556 -15.2117 -4142.2 49.7897 -26.7556 49.7897 -3564.62 GPRESSURE: 3095 -4137.22 -14.765 -27.2534 -17.6606 -4146.81 48.4039 -23.9013 48.8485 -3564.08 ENERGY: 3095 3147.8168 4015.8433 5596.4988 12.0191 -109331.3020 4802.0638 0.0000 0.0000 0.0000 -91757.0601 0.0000 -91757.0601 -91757.0601 0.0000 -3947.9547 -3949.3711 373612.4489 -3947.9547 -3949.3711 PRESSURE: 3096 -4138.66 -14.5201 -28.224 -14.5201 -4141.01 52.1105 -28.224 52.1105 -3569.89 GPRESSURE: 3096 -4136.47 -15.0555 -28.1366 -18.012 -4145.89 49.9123 -25.3132 51.0929 -3566.75 ENERGY: 3096 3147.7591 4016.6342 5596.5463 12.0397 -109334.1187 4803.5473 0.0000 0.0000 0.0000 -91757.5921 0.0000 -91757.5921 -91757.5921 0.0000 -3949.8566 -3949.7021 373612.4489 -3949.8566 -3949.7021 PRESSURE: 3097 -4144.46 -13.1559 -31.0193 -13.1559 -4141.18 56.8065 -31.0193 56.8065 -3582.86 GPRESSURE: 3097 -4134.87 -15.6025 -29.8277 -18.6787 -4144.17 52.9652 -28.0304 55.6277 -3572.15 ENERGY: 3097 3150.1263 4019.1086 5596.6839 12.1342 -109339.8587 4806.8799 0.0000 0.0000 0.0000 -91754.9257 0.0000 -91754.9257 -91754.9257 0.0000 -3956.1652 -3950.3961 373612.4489 -3956.1652 -3950.3961 LINE MINIMIZER BRACKET: DX 0.00053999 0.00107998 DU -0.532025 2.66647 DUDX -2150.09 119.998 4712.16 PRESSURE: 3098 -4138.42 -14.6029 -28.0642 -14.6029 -4141.09 51.8767 -28.0642 51.8767 -3569.34 GPRESSURE: 3098 -4136.5 -15.0404 -28.0336 -17.9899 -4145.97 49.7611 -25.1581 50.8672 -3566.49 ENERGY: 3098 3147.7278 4016.5417 5596.5409 12.0368 -109333.8237 4803.3937 0.0000 0.0000 0.0000 -91757.5829 0.0000 -91757.5829 -91757.5829 0.0000 -3949.6166 -3949.6559 373612.4489 -3949.6166 -3949.6559 LINE MINIMIZER BRACKET: DX 5.3999e-05 0.00107998 DU -0.00925672 2.66647 DUDX -107.721 119.998 4712.16 PRESSURE: 3099 -4138.61 -14.5374 -28.1876 -14.5374 -4141.03 52.0675 -28.1876 52.0675 -3569.79 GPRESSURE: 3099 -4136.47 -15.0524 -28.1108 -18.0078 -4145.91 49.8863 -25.278 51.0521 -3566.7 ENERGY: 3099 3147.7520 4016.6149 5596.5451 12.0391 -109334.0590 4803.5156 0.0000 0.0000 0.0000 -91757.5923 0.0000 -91757.5923 -91757.5923 0.0000 -3949.8076 -3949.6940 373612.4489 -3949.8076 -3949.6940 LINE MINIMIZER BRACKET: DX 4.28815e-05 1.11175e-05 DU -0.00939963 0.000142905 DUDX -107.721 73.0988 119.998 PRESSURE: 3100 -4138.58 -14.5438 -28.1713 -14.5438 -4141.04 52.0386 -28.1713 52.0386 -3569.74 GPRESSURE: 3100 -4136.47 -15.0493 -28.0997 -18.0037 -4145.91 49.8658 -25.2626 51.0241 -3566.69 TIMING: 3100 CPU: 504.805, 0.17195/step Wall: 504.805, 0.17195/step, 0.0429874 hours remaining, 2588.855469 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 3147.7487 4016.6056 5596.5446 12.0388 -109334.0320 4803.5003 0.0000 0.0000 0.0000 -91757.5939 0.0000 -91757.5939 -91757.5939 0.0000 -3949.7859 -3949.6915 373612.4489 -3949.7859 -3949.6915 LINE MINIMIZER BRACKET: DX 3.75195e-05 5.36195e-06 DU -0.0110603 0.00166066 DUDX -107.721 50.4829 73.0988 PRESSURE: 3101 -4138.57 -14.548 -28.1572 -14.548 -4141.04 52.0223 -28.1572 52.0223 -3569.7 GPRESSURE: 3101 -4136.48 -15.0467 -28.0896 -18.0009 -4145.92 49.8552 -25.2487 51.0081 -3566.66 ENERGY: 3101 3147.7464 4016.5992 5596.5442 12.0386 -109334.0106 4803.4896 0.0000 0.0000 0.0000 -91757.5925 0.0000 -91757.5925 -91757.5925 0.0000 -3949.7682 -3949.6873 373612.4489 -3949.7682 -3949.6873 LINE MINIMIZER BRACKET: DX 3.75195e-06 5.36195e-06 DU -0.00142132 0.00166066 DUDX 34.6703 50.4829 73.0988 PRESSURE: 3102 -4138.58 -14.5438 -28.1713 -14.5438 -4141.04 52.0386 -28.1713 52.0386 -3569.74 GPRESSURE: 3102 -4136.47 -15.0493 -28.0997 -18.0037 -4145.91 49.8658 -25.2626 51.0241 -3566.69 ENERGY: 3102 3147.7487 4016.6056 5596.5446 12.0388 -109334.0320 4803.5003 0.0000 0.0000 0.0000 -91757.5939 0.0000 -91757.5939 -91757.5939 0.0000 -3949.7859 -3949.6915 373612.4489 -3949.7859 -3949.6915 LINE MINIMIZER REDUCING GRADIENT FROM 4301.3 TO 4.3013 PRESSURE: 3103 -4137.9 -13.9947 -28.9965 -13.9947 -4139.52 52.0018 -28.9965 52.0018 -3568.28 GPRESSURE: 3103 -4135.87 -14.5963 -28.8283 -17.929 -4144.7 49.7148 -27.0925 52.0546 -3564.6 ENERGY: 3103 3147.7547 4015.7977 5596.4876 12.0526 -109335.7578 4804.3871 0.0000 0.0000 0.0000 -91759.2782 0.0000 -91759.2782 -91759.2782 0.0000 -3948.5647 -3948.3892 373612.4489 -3948.5647 -3948.3892 PRESSURE: 3104 -4138.02 -13.4602 -29.6446 -13.4602 -4138.91 51.9439 -29.6446 51.9439 -3567.64 GPRESSURE: 3104 -4135.2 -14.1374 -29.3945 -17.845 -4143.61 49.5415 -28.7599 53.0569 -3562.55 ENERGY: 3104 3148.6117 4015.2491 5596.4498 12.1019 -109337.5340 4805.3957 0.0000 0.0000 0.0000 -91759.7258 0.0000 -91759.7258 -91759.7258 0.0000 -3948.1871 -3947.1160 373612.4489 -3948.1871 -3947.1160 PRESSURE: 3105 -4140.99 -12.5171 -30.9828 -12.5171 -4140.26 51.745 -30.9828 51.745 -3568.74 GPRESSURE: 3105 -4134 -13.2847 -30.6212 -17.7381 -4141.59 49.113 -32.1482 54.9885 -3558.48 ENERGY: 3105 3152.8911 4014.9304 5596.4332 12.3079 -109341.2841 4807.8001 0.0000 0.0000 0.0000 -91756.9215 0.0000 -91756.9215 -91756.9215 0.0000 -3949.9957 -3944.6868 373612.4489 -3949.9957 -3944.6868 LINE MINIMIZER BRACKET: DX 0.000542454 0.00108491 DU -0.447584 2.80433 DUDX -2024.94 266.124 4900.91 PRESSURE: 3106 -4137.94 -13.5271 -29.5589 -13.5271 -4138.93 51.9734 -29.5589 51.9734 -3567.64 GPRESSURE: 3106 -4135.26 -14.1954 -29.318 -17.858 -4143.73 49.5857 -28.5492 52.9557 -3562.76 ENERGY: 3106 3148.4616 4015.3021 5596.4533 12.0939 -109337.2973 4805.2661 0.0000 0.0000 0.0000 -91759.7202 0.0000 -91759.7202 -91759.7202 0.0000 -3948.1700 -3947.2507 373612.4489 -3948.1700 -3947.2507 LINE MINIMIZER BRACKET: DX 6.61452e-05 0.00108491 DU -0.00560259 2.80433 DUDX -13.9958 266.124 4900.91 PRESSURE: 3107 -4137.99 -13.4795 -29.6175 -13.4795 -4138.91 51.9537 -29.6175 51.9537 -3567.64 GPRESSURE: 3107 -4135.22 -14.1531 -29.3706 -17.8435 -4143.65 49.5563 -28.685 53.0174 -3562.63 ENERGY: 3107 3148.5533 4015.2688 5596.4511 12.0988 -109337.4450 4805.3463 0.0000 0.0000 0.0000 -91759.7267 0.0000 -91759.7267 -91759.7267 0.0000 -3948.1801 -3947.1680 373612.4489 -3948.1801 -3947.1680 LINE MINIMIZER BRACKET: DX 4.10575e-05 2.50877e-05 DU -0.00651255 0.000909967 DUDX -13.9958 159.825 266.124 PRESSURE: 3108 -4137.97 -13.4943 -29.6067 -13.4943 -4138.9 51.9588 -29.6067 51.9588 -3567.65 GPRESSURE: 3108 -4135.23 -14.1659 -29.3611 -17.8498 -4143.66 49.564 -28.6549 53.0017 -3562.68 ENERGY: 3108 3148.5298 4015.2770 5596.4516 12.0976 -109337.4078 4805.3261 0.0000 0.0000 0.0000 -91759.7257 0.0000 -91759.7257 -91759.7257 0.0000 -3948.1770 -3947.1884 373612.4489 -3948.1770 -3947.1884 LINE MINIMIZER BRACKET: DX 1.03032e-05 2.50877e-05 DU -0.0010189 0.000909967 DUDX 116.241 159.825 266.124 PRESSURE: 3109 -4137.99 -13.4795 -29.6175 -13.4795 -4138.91 51.9537 -29.6175 51.9537 -3567.64 GPRESSURE: 3109 -4135.22 -14.1531 -29.3706 -17.8435 -4143.65 49.5563 -28.685 53.0174 -3562.63 ENERGY: 3109 3148.5533 4015.2688 5596.4511 12.0988 -109337.4450 4805.3463 0.0000 0.0000 0.0000 -91759.7267 0.0000 -91759.7267 -91759.7267 0.0000 -3948.1801 -3947.1680 373612.4489 -3948.1801 -3947.1680 LINE MINIMIZER REDUCING GRADIENT FROM 4089.86 TO 4.08986 PRESSURE: 3110 -4133.5 -15.1981 -27.7862 -15.1981 -4139.49 52.659 -27.7862 52.659 -3565.98 GPRESSURE: 3110 -4131.88 -15.2938 -27.5276 -18.4694 -4143.22 49.8162 -27.0653 54.6755 -3562.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3110 3149.0442 4013.4748 5596.3856 12.1287 -109338.5799 4806.1754 0.0000 0.0000 0.0000 -91761.3712 0.0000 -91761.3712 -91761.3712 0.0000 -3946.3255 -3945.8556 373612.4489 -3946.3255 -3945.8556 PRESSURE: 3111 -4129.92 -16.863 -25.9628 -16.863 -4140.8 53.3381 -25.9628 53.3381 -3565.11 GPRESSURE: 3111 -4128.6 -16.3582 -25.7066 -19.0209 -4142.76 50.0377 -25.4633 56.2952 -3562.31 ENERGY: 3111 3150.3368 4011.9165 5596.3372 12.1859 -109339.7666 4807.1282 0.0000 0.0000 0.0000 -91761.8620 0.0000 -91761.8620 -91761.8620 0.0000 -3945.2744 -3944.5561 373612.4489 -3945.2744 -3944.5561 PRESSURE: 3112 -4125.18 -20.3849 -22.093 -20.3849 -4145.87 54.6831 -22.093 54.6831 -3565.57 GPRESSURE: 3112 -4121.93 -18.6113 -21.8714 -20.224 -4142 50.4409 -22.0595 59.4832 -3561.95 ENERGY: 3112 3155.3298 4009.5104 5596.2924 12.3825 -109342.2673 4809.4203 0.0000 0.0000 0.0000 -91759.3319 0.0000 -91759.3319 -91759.3319 0.0000 -3945.5421 -3941.9598 373612.4489 -3945.5421 -3941.9598 LINE MINIMIZER BRACKET: DX 0.000544416 0.00108883 DU -0.490847 2.53013 DUDX -1972.96 152.155 4440.55 PRESSURE: 3113 -4130.26 -16.6865 -26.1385 -16.6865 -4140.62 53.2839 -26.1385 53.2839 -3565.16 GPRESSURE: 3113 -4128.95 -16.2428 -25.8811 -18.9573 -4142.79 50.0295 -25.6177 56.1464 -3562.33 ENERGY: 3113 3150.1714 4012.0617 5596.3413 12.1789 -109339.6464 4807.0272 0.0000 0.0000 0.0000 -91761.8658 0.0000 -91761.8658 -91761.8658 0.0000 -3945.3443 -3944.6873 373612.4489 -3945.3443 -3944.6873 LINE MINIMIZER BRACKET: DX 0.000489974 5.44416e-05 DU -0.494636 0.00378844 DUDX -1972.96 -60.8253 152.155 PRESSURE: 3114 -4130.18 -16.7238 -26.0969 -16.7238 -4140.67 53.293 -26.0969 53.293 -3565.16 GPRESSURE: 3114 -4128.87 -16.2654 -25.8402 -18.9679 -4142.79 50.0278 -25.5811 56.1781 -3562.34 ENERGY: 3114 3150.2093 4012.0277 5596.3403 12.1805 -109339.6841 4807.0506 0.0000 0.0000 0.0000 -91761.8757 0.0000 -91761.8757 -91761.8757 0.0000 -3945.3373 -3944.6668 373612.4489 -3945.3373 -3944.6668 LINE MINIMIZER BRACKET: DX 1.2696e-05 4.17456e-05 DU -0.00984767 0.0136361 DUDX -60.8253 -11.2131 152.155 PRESSURE: 3115 -4130.15 -16.7396 -26.0855 -16.7396 -4140.67 53.2952 -26.0855 53.2952 -3565.16 GPRESSURE: 3115 -4128.84 -16.2769 -25.8287 -18.975 -4142.78 50.0262 -25.5714 56.1876 -3562.34 ENERGY: 3115 3150.2218 4012.0165 5596.3400 12.1810 -109339.6878 4807.0584 0.0000 0.0000 0.0000 -91761.8701 0.0000 -91761.8701 -91761.8701 0.0000 -3945.3261 -3944.6511 373612.4489 -3945.3261 -3944.6511 LINE MINIMIZER BRACKET: DX 1.2696e-05 4.17456e-06 DU -0.00984767 0.00557605 DUDX -60.8253 -11.2131 5.08071 PRESSURE: 3116 -4130.18 -16.7234 -26.0961 -16.7234 -4140.67 53.2929 -26.0961 53.2929 -3565.16 GPRESSURE: 3116 -4128.87 -16.2646 -25.8392 -18.9665 -4142.79 50.0274 -25.5805 56.1787 -3562.34 ENERGY: 3116 3150.2105 4012.0265 5596.3403 12.1806 -109339.6838 4807.0514 0.0000 0.0000 0.0000 -91761.8745 0.0000 -91761.8745 -91761.8745 0.0000 -3945.3355 -3944.6645 373612.4489 -3945.3355 -3944.6645 LINE MINIMIZER BRACKET: DX 1.2696e-05 4.17456e-07 DU -0.00984767 0.00120404 DUDX -60.8253 -11.2131 -9.58283 PRESSURE: 3117 -4130.18 -16.7238 -26.0969 -16.7238 -4140.67 53.293 -26.0969 53.293 -3565.16 GPRESSURE: 3117 -4128.87 -16.2654 -25.8402 -18.9679 -4142.79 50.0278 -25.5811 56.1781 -3562.34 ENERGY: 3117 3150.2093 4012.0277 5596.3403 12.1805 -109339.6841 4807.0506 0.0000 0.0000 0.0000 -91761.8757 0.0000 -91761.8757 -91761.8757 0.0000 -3945.3373 -3944.6668 373612.4489 -3945.3373 -3944.6668 LINE MINIMIZER REDUCING GRADIENT FROM 4404.86 TO 4.40486 PRESSURE: 3118 -4131.51 -14.4243 -25.1283 -14.4243 -4140.23 54.5936 -25.1283 54.5936 -3565.6 GPRESSURE: 3118 -4129.73 -13.9435 -25.1841 -16.185 -4140.36 50.9766 -24.5307 57.517 -3561.78 ENERGY: 3118 3150.5732 4010.2084 5596.3452 12.1376 -109340.6236 4807.7792 0.0000 0.0000 0.0000 -91763.5800 0.0000 -91763.5800 -91763.5800 0.0000 -3945.7791 -3943.9547 373612.4489 -3945.7791 -3943.9547 PRESSURE: 3119 -4133.84 -12.1516 -24.1026 -12.1516 -4140.72 55.8402 -24.1026 55.8402 -3566.94 GPRESSURE: 3119 -4130.73 -11.62 -24.4907 -13.404 -4138.09 51.8629 -23.4386 58.7813 -3561.35 ENERGY: 3119 3151.6783 4008.6435 5596.3627 12.1093 -109341.7475 4808.6337 0.0000 0.0000 0.0000 -91764.3199 0.0000 -91764.3199 -91764.3199 0.0000 -3947.1663 -3943.3888 373612.4489 -3947.1663 -3943.3888 PRESSURE: 3120 -4141.03 -7.70321 -21.9411 -7.70321 -4144.07 58.4392 -21.9411 58.4392 -3571.81 GPRESSURE: 3120 -4132.71 -6.96687 -23.0445 -7.84163 -4133.55 53.6986 -21.1919 61.3889 -3560.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120 3156.1160 4006.2820 5596.4357 12.0970 -109344.0937 4810.7302 0.0000 0.0000 0.0000 -91762.4329 0.0000 -91762.4329 -91762.4329 0.0000 -3952.2994 -3942.2096 373612.4489 -3952.2994 -3942.2096 LINE MINIMIZER BRACKET: DX 0.000530454 0.00106091 DU -0.739918 1.88703 DUDX -2343.46 -275.105 3894.16 PRESSURE: 3121 -4134.42 -11.702 -23.8909 -11.702 -4140.89 56.0898 -23.8909 56.0898 -3567.27 GPRESSURE: 3121 -4130.94 -11.1563 -24.3486 -12.8491 -4137.62 52.039 -23.2169 59.0331 -3561.23 ENERGY: 3121 3151.9883 4008.3612 5596.3678 12.1054 -109341.9665 4808.8199 0.0000 0.0000 0.0000 -91764.3239 0.0000 -91764.3239 -91764.3239 0.0000 -3947.5282 -3943.2635 373612.4489 -3947.5282 -3943.2635 LINE MINIMIZER BRACKET: DX 0.000106091 0.000954817 DU -0.00393509 1.89097 DUDX -275.105 139.519 3894.16 PRESSURE: 3122 -4134.19 -11.8978 -23.9524 -11.8978 -4140.82 55.9805 -23.9524 55.9805 -3567.13 GPRESSURE: 3122 -4130.87 -11.3578 -24.3821 -13.0866 -4137.8 51.9588 -23.282 58.9235 -3561.27 ENERGY: 3122 3151.8623 4008.4715 5596.3657 12.1069 -109341.8784 4808.7458 0.0000 0.0000 0.0000 -91764.3263 0.0000 -91764.3263 -91764.3263 0.0000 -3947.3801 -3943.3112 373612.4489 -3947.3801 -3943.3112 LINE MINIMIZER BRACKET: DX 6.4186e-05 4.19048e-05 DU -0.00633022 0.00239513 DUDX -275.105 -24.2931 139.519 PRESSURE: 3123 -4134.23 -11.8674 -23.9438 -11.8674 -4140.83 55.9953 -23.9438 55.9953 -3567.15 GPRESSURE: 3123 -4130.88 -11.326 -24.3777 -13.0502 -4137.77 51.9696 -23.2733 58.9379 -3561.26 ENERGY: 3123 3151.8808 4008.4550 5596.3660 12.1067 -109341.8910 4808.7568 0.0000 0.0000 0.0000 -91764.3258 0.0000 -91764.3258 -91764.3258 0.0000 -3947.4013 -3943.3036 373612.4489 -3947.4013 -3943.3036 LINE MINIMIZER BRACKET: DX 6.4186e-05 6.24925e-06 DU -0.00633022 0.000454858 DUDX -275.105 -24.2931 0.134898 LINE MINIMIZER REDUCING GRADIENT FROM 4382.96 TO 4.38296 PRESSURE: 3124 -4133.43 -13.1247 -23.9098 -13.1247 -4143.36 54.1643 -23.9098 54.1643 -3563.03 GPRESSURE: 3124 -4128.9 -12.7812 -24.3507 -15.4201 -4138.31 51.1485 -23.1165 57.0657 -3555.95 ENERGY: 3124 3152.3049 4007.1296 5596.3856 12.0295 -109343.1054 4809.2209 0.0000 0.0000 0.0000 -91766.0348 0.0000 -91766.0348 -91766.0348 0.0000 -3946.6056 -3941.0566 373612.4489 -3946.6056 -3941.0566 PRESSURE: 3125 -4133.37 -14.3815 -23.8776 -14.3815 -4146.73 52.3358 -23.8776 52.3358 -3559.73 GPRESSURE: 3125 -4126.84 -14.2028 -24.3431 -17.7625 -4138.9 50.3237 -22.9789 55.181 -3550.7 ENERGY: 3125 3153.5744 4006.0992 5596.4243 11.9859 -109344.3386 4809.7966 0.0000 0.0000 0.0000 -91766.4581 0.0000 -91766.4581 -91766.4581 0.0000 -3946.6080 -3938.8130 373612.4489 -3946.6080 -3938.8130 PRESSURE: 3126 -4136.01 -17.034 -23.6658 -17.034 -4156.07 48.5888 -23.6658 48.5888 -3555.52 GPRESSURE: 3126 -4122.97 -17.0873 -24.2286 -22.4665 -4140.32 48.5589 -22.6203 51.3049 -3540.3 ENERGY: 3126 3158.6578 4004.9252 5596.5579 11.9999 -109347.0513 4811.2896 0.0000 0.0000 0.0000 -91763.6208 0.0000 -91763.6208 -91763.6208 0.0000 -3949.2000 -3934.5266 373612.4489 -3949.2000 -3934.5266 LINE MINIMIZER BRACKET: DX 0.000526963 0.00105393 DU -0.423294 2.83732 DUDX -2012.12 365.439 5147.38 PRESSURE: 3127 -4133.3 -14.1868 -23.8917 -14.1868 -4146.15 52.6268 -23.8917 52.6268 -3560.17 GPRESSURE: 3127 -4127.13 -13.9849 -24.351 -17.4 -4138.8 50.4588 -23.008 55.4822 -3551.5 ENERGY: 3127 3153.3201 4006.2408 5596.4170 11.9905 -109344.1281 4809.6992 0.0000 0.0000 0.0000 -91766.4604 0.0000 -91766.4604 -91766.4604 0.0000 -3946.5379 -3939.1458 373612.4489 -3946.5379 -3939.1458 LINE MINIMIZER BRACKET: DX 0.000444576 8.23869e-05 DU -0.425584 0.00228983 DUDX -2012.12 -6.68379 365.439 PRESSURE: 3128 -4133.31 -14.21 -23.8857 -14.21 -4146.2 52.5983 -23.8857 52.5983 -3560.14 GPRESSURE: 3128 -4127.11 -14.0094 -24.3457 -17.4399 -4138.81 50.4461 -23.0005 55.4518 -3551.44 ENERGY: 3128 3153.3446 4006.2263 5596.4177 11.9900 -109344.1570 4809.7088 0.0000 0.0000 0.0000 -91766.4695 0.0000 -91766.4695 -91766.4695 0.0000 -3946.5523 -3939.1209 373612.4489 -3946.5523 -3939.1209 LINE MINIMIZER BRACKET: DX 8.23869e-06 7.41482e-05 DU -0.0090747 0.0113645 DUDX -6.68379 30.5175 365.439 PRESSURE: 3129 -4133.31 -14.2046 -23.8855 -14.2046 -4146.19 52.6015 -23.8855 52.6015 -3560.14 GPRESSURE: 3129 -4127.11 -14.0039 -24.3455 -17.4329 -4138.8 50.4479 -23.0002 55.4552 -3551.44 ENERGY: 3129 3153.3422 4006.2278 5596.4176 11.9901 -109344.1511 4809.7079 0.0000 0.0000 0.0000 -91766.4656 0.0000 -91766.4656 -91766.4656 0.0000 -3946.5478 -3939.1204 373612.4489 -3946.5478 -3939.1204 LINE MINIMIZER BRACKET: DX 8.23869e-07 7.41482e-05 DU -0.00386241 0.0113645 DUDX 26.7889 30.5175 365.439 PRESSURE: 3130 -4133.31 -14.21 -23.8857 -14.21 -4146.2 52.5983 -23.8857 52.5983 -3560.14 GPRESSURE: 3130 -4127.11 -14.0094 -24.3457 -17.4399 -4138.81 50.4461 -23.0005 55.4518 -3551.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3130 3153.3446 4006.2263 5596.4177 11.9900 -109344.1570 4809.7088 0.0000 0.0000 0.0000 -91766.4695 0.0000 -91766.4695 -91766.4695 0.0000 -3946.5523 -3939.1209 373612.4489 -3946.5523 -3939.1209 LINE MINIMIZER REDUCING GRADIENT FROM 4062.07 TO 4.06207 PRESSURE: 3131 -4129.36 -15.7637 -24.4262 -15.7637 -4146.35 52.3088 -24.4262 52.3088 -3561.68 GPRESSURE: 3131 -4123.95 -14.4683 -24.4656 -19.0136 -4138.35 51.2375 -23.3615 55.2839 -3554.68 ENERGY: 3131 3152.7721 4005.9274 5596.4358 12.0171 -109345.4280 4810.1638 0.0000 0.0000 0.0000 -91768.1118 0.0000 -91768.1118 -91768.1118 0.0000 -3945.7944 -3938.9961 373612.4489 -3945.7944 -3938.9961 PRESSURE: 3132 -4126.28 -17.4087 -24.97 -17.4087 -4147.28 52.0766 -24.97 52.0766 -3564.07 GPRESSURE: 3132 -4120.88 -14.9945 -24.6014 -20.6458 -4137.95 52.0714 -23.7378 55.1637 -3558.08 ENERGY: 3132 3152.9760 4005.8824 5596.4689 12.0718 -109346.8032 4810.7109 0.0000 0.0000 0.0000 -91768.6931 0.0000 -91768.6931 -91768.6931 0.0000 -3945.8785 -3938.9727 373612.4489 -3945.8785 -3938.9727 PRESSURE: 3133 -4122.45 -20.7297 -25.9934 -20.7297 -4151.54 51.6185 -25.9934 51.6185 -3570.69 GPRESSURE: 3133 -4114.73 -15.9922 -24.865 -23.8675 -4137.31 53.6932 -24.4765 54.8784 -3564.61 ENERGY: 3133 3155.7163 4006.5547 5596.5800 12.2634 -109349.5372 4812.0867 0.0000 0.0000 0.0000 -91766.3360 0.0000 -91766.3360 -91766.3360 0.0000 -3948.2276 -3938.8861 373612.4489 -3948.2276 -3938.8861 LINE MINIMIZER BRACKET: DX 0.000540748 0.0010815 DU -0.581296 2.35716 DUDX -1991.39 81.3733 4239.88 PRESSURE: 3134 -4126.57 -17.246 -24.9112 -17.246 -4147.15 52.1017 -24.9112 52.1017 -3563.79 GPRESSURE: 3134 -4121.21 -14.9457 -24.5838 -20.4859 -4137.98 51.9911 -23.6947 55.1784 -3557.74 ENERGY: 3134 3152.9207 4005.8754 5596.4650 12.0651 -109346.6669 4810.6520 0.0000 0.0000 0.0000 -91768.6886 0.0000 -91768.6886 -91768.6886 0.0000 -3945.8383 -3938.9773 373612.4489 -3945.8383 -3938.9773 LINE MINIMIZER BRACKET: DX 5.40748e-05 0.0010815 DU -0.00447448 2.35716 DUDX -126.048 81.3733 4239.88 PRESSURE: 3135 -4126.35 -17.3759 -24.9603 -17.3759 -4147.24 52.075 -24.9603 52.075 -3563.98 GPRESSURE: 3135 -4120.97 -14.9896 -24.6022 -20.6139 -4137.95 52.0442 -23.7326 55.1604 -3557.98 ENERGY: 3135 3152.9616 4005.8804 5596.4679 12.0701 -109346.7612 4810.6962 0.0000 0.0000 0.0000 -91768.6848 0.0000 -91768.6848 -91768.6848 0.0000 -3945.8593 -3938.9658 373612.4489 -3945.8593 -3938.9658 LINE MINIMIZER BRACKET: DX 1.34056e-05 0.0010815 DU -0.00828544 2.35716 DUDX 29.9309 81.3733 4239.88 PRESSURE: 3136 -4126.28 -17.4087 -24.97 -17.4087 -4147.28 52.0766 -24.97 52.0766 -3564.07 GPRESSURE: 3136 -4120.88 -14.9945 -24.6014 -20.6458 -4137.95 52.0714 -23.7378 55.1637 -3558.08 ENERGY: 3136 3152.9760 4005.8824 5596.4689 12.0718 -109346.8032 4810.7109 0.0000 0.0000 0.0000 -91768.6931 0.0000 -91768.6931 -91768.6931 0.0000 -3945.8785 -3938.9727 373612.4489 -3945.8785 -3938.9727 LINE MINIMIZER REDUCING GRADIENT FROM 4006.68 TO 4.00668 PRESSURE: 3137 -4127.35 -17.8572 -24.263 -17.8572 -4147.17 53.0277 -24.263 53.0277 -3563.29 GPRESSURE: 3137 -4123.02 -13.6898 -24.0371 -19.5543 -4139.1 53.2241 -23.5409 56.238 -3559.59 ENERGY: 3137 3152.2497 4006.6019 5596.4676 12.1369 -109348.9671 4811.1539 0.0000 0.0000 0.0000 -91770.3572 0.0000 -91770.3572 -91770.3572 0.0000 -3945.9369 -3940.5696 373612.4489 -3945.9369 -3940.5696 PRESSURE: 3138 -4129.34 -18.368 -23.4937 -18.368 -4147.88 54.0077 -23.4937 54.0077 -3563.26 GPRESSURE: 3138 -4125.29 -12.4202 -23.4347 -18.5035 -4140.32 54.3949 -23.3054 57.3192 -3561.15 ENERGY: 3138 3152.1746 4007.5359 5596.4784 12.2141 -109351.2308 4811.6785 0.0000 0.0000 0.0000 -91771.1493 0.0000 -91771.1493 -91771.1493 0.0000 -3946.8262 -3942.2530 373612.4489 -3946.8262 -3942.2530 PRESSURE: 3139 -4135.69 -19.4607 -21.802 -19.4607 -4151.58 55.926 -21.802 55.926 -3565.24 GPRESSURE: 3139 -4129.87 -9.87641 -22.1503 -16.3865 -4142.83 56.6381 -22.7624 59.3894 -3564.19 ENERGY: 3139 3153.9795 4010.0474 5596.5367 12.4052 -109355.8079 4812.9786 0.0000 0.0000 0.0000 -91769.8603 0.0000 -91769.8603 -91769.8603 0.0000 -3950.8345 -3945.6308 373612.4489 -3950.8345 -3945.6308 LINE MINIMIZER BRACKET: DX 0.000535835 0.00107167 DU -0.792176 1.28901 DUDX -2272.41 -535.828 2951.69 PRESSURE: 3140 -4130.11 -18.5252 -23.2633 -18.5252 -4148.24 54.264 -23.2633 54.264 -3563.38 GPRESSURE: 3140 -4125.99 -12.0227 -23.2607 -18.173 -4140.68 54.7041 -23.2442 57.6053 -3561.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3140 3152.2827 4007.8670 5596.4842 12.2403 -109351.9257 4811.8568 0.0000 0.0000 0.0000 -91771.1946 0.0000 -91771.1946 -91771.1946 0.0000 -3947.2440 -3942.7660 373612.4489 -3947.2440 -3942.7660 LINE MINIMIZER BRACKET: DX 0.000165139 0.000906531 DU -0.0452904 1.3343 DUDX -535.828 0.183437 2951.69 LINE MINIMIZER REDUCING GRADIENT FROM 4898.23 TO 4.89823 PRESSURE: 3141 -4130.78 -20.0741 -22.7638 -20.0741 -4150.57 54.6364 -22.7638 54.6364 -3559.43 GPRESSURE: 3141 -4126.28 -13.5221 -22.6897 -19.5306 -4145.43 54.9663 -23.0566 58.1241 -3556.98 ENERGY: 3141 3151.8066 4009.3701 5596.4998 12.2646 -109355.2090 4812.2261 0.0000 0.0000 0.0000 -91773.0420 0.0000 -91773.0420 -91773.0420 0.0000 -3946.9283 -3942.8962 373612.4489 -3946.9283 -3942.8962 PRESSURE: 3142 -4132.33 -21.6982 -22.1838 -21.6982 -4153.77 55.0912 -22.1838 55.0912 -3556.31 GPRESSURE: 3142 -4126.51 -15.0733 -22.0627 -20.9337 -4150.16 55.2887 -22.8118 58.701 -3552.31 ENERGY: 3142 3152.1538 4011.1239 5596.5306 12.3107 -109358.4489 4812.6832 0.0000 0.0000 0.0000 -91773.6468 0.0000 -91773.6468 -91773.6468 0.0000 -3947.4687 -3942.9950 373612.4489 -3947.4687 -3942.9950 PRESSURE: 3143 -4138.39 -24.8233 -20.9472 -24.8233 -4163.15 55.8394 -20.9472 55.8394 -3552.56 GPRESSURE: 3143 -4127.2 -17.9698 -20.8005 -23.5317 -4159.94 55.6846 -22.3142 59.6233 -3542.89 ENERGY: 3143 3155.3266 4015.3837 5596.6380 12.4685 -109365.0457 4813.8705 0.0000 0.0000 0.0000 -91771.3585 0.0000 -91771.3585 -91771.3585 0.0000 -3951.3673 -3943.3412 373612.4489 -3951.3673 -3943.3412 LINE MINIMIZER BRACKET: DX 0.000486042 0.000972084 DU -0.604783 2.2883 DUDX -2530.56 -156.391 4623.15 PRESSURE: 3144 -4132.71 -22.0185 -22.0859 -22.0185 -4154.51 55.1588 -22.0859 55.1588 -3555.81 GPRESSURE: 3144 -4126.52 -15.3753 -21.9573 -21.2062 -4151.11 55.3254 -22.7854 58.79 -3551.39 ENERGY: 3144 3152.3222 4011.5047 5596.5386 12.3226 -109359.0880 4812.7854 0.0000 0.0000 0.0000 -91773.6145 0.0000 -91773.6145 -91773.6145 0.0000 -3947.6755 -3943.0065 373612.4489 -3947.6755 -3943.0065 LINE MINIMIZER BRACKET: DX 0.000486042 9.72084e-05 DU -0.604783 0.0322145 DUDX -2530.56 -156.391 319.46 PRESSURE: 3145 -4132.39 -21.7538 -22.1821 -21.7538 -4153.88 55.112 -22.1821 55.112 -3556.23 GPRESSURE: 3145 -4126.52 -15.1264 -22.0595 -20.9819 -4150.31 55.3047 -22.8211 58.725 -3552.17 ENERGY: 3145 3152.1786 4011.1842 5596.5318 12.3125 -109358.5540 4812.6993 0.0000 0.0000 0.0000 -91773.6475 0.0000 -91773.6475 -91773.6475 0.0000 -3947.5021 -3942.9998 373612.4489 -3947.5021 -3942.9998 LINE MINIMIZER BRACKET: DX 1.55832e-05 8.16253e-05 DU -0.000726277 0.0329408 DUDX -156.391 -80.061 319.46 PRESSURE: 3146 -4132.43 -21.7793 -22.1703 -21.7793 -4153.95 55.1234 -22.1703 55.1234 -3556.19 GPRESSURE: 3146 -4126.53 -15.1499 -22.0471 -21.0029 -4150.39 55.3139 -22.8157 58.738 -3552.09 ENERGY: 3146 3152.1919 4011.2160 5596.5325 12.3135 -109358.6096 4812.7078 0.0000 0.0000 0.0000 -91773.6478 0.0000 -91773.6478 -91773.6478 0.0000 -3947.5205 -3943.0027 373612.4489 -3947.5205 -3943.0027 LINE MINIMIZER BRACKET: DX 8.16253e-06 7.34627e-05 DU -0.000369311 0.0333101 DUDX -80.061 -40.1061 319.46 PRESSURE: 3147 -4132.46 -21.8102 -22.161 -21.8102 -4153.99 55.1259 -22.161 55.1259 -3556.15 GPRESSURE: 3147 -4126.53 -15.1802 -22.0368 -21.0305 -4150.45 55.3139 -22.8123 58.7423 -3552.02 ENERGY: 3147 3152.2041 4011.2446 5596.5331 12.3144 -109358.6542 4812.7155 0.0000 0.0000 0.0000 -91773.6425 0.0000 -91773.6425 -91773.6425 0.0000 -3947.5317 -3942.9998 373612.4489 -3947.5317 -3942.9998 LINE MINIMIZER BRACKET: DX 8.16253e-06 7.34627e-06 DU -0.000369311 0.00531336 DUDX -80.061 -40.1061 -4.15874 PRESSURE: 3148 -4132.43 -21.7793 -22.1703 -21.7793 -4153.95 55.1234 -22.1703 55.1234 -3556.19 GPRESSURE: 3148 -4126.53 -15.1499 -22.0471 -21.0029 -4150.39 55.3139 -22.8157 58.738 -3552.09 ENERGY: 3148 3152.1919 4011.2160 5596.5325 12.3135 -109358.6096 4812.7078 0.0000 0.0000 0.0000 -91773.6478 0.0000 -91773.6478 -91773.6478 0.0000 -3947.5205 -3943.0027 373612.4489 -3947.5205 -3943.0027 LINE MINIMIZER REDUCING GRADIENT FROM 5214.66 TO 5.21466 PRESSURE: 3149 -4133.02 -18.5499 -22.6615 -18.5499 -4150.33 55.3943 -22.6615 55.3943 -3559.71 GPRESSURE: 3149 -4127.11 -13.3107 -22.1262 -18.844 -4148.87 55.5586 -23.2618 59.455 -3554.28 ENERGY: 3149 3151.2399 4012.9064 5596.5998 12.3046 -109361.5246 4813.0155 0.0000 0.0000 0.0000 -91775.4584 0.0000 -91775.4584 -91775.4584 0.0000 -3947.6880 -3943.4211 373612.4489 -3947.6880 -3943.4211 PRESSURE: 3150 -4134.78 -15.3121 -23.058 -15.3121 -4147.72 55.6622 -23.058 55.6622 -3564.23 GPRESSURE: 3150 -4127.85 -11.4291 -22.1425 -16.6368 -4147.42 55.7727 -23.6441 60.1376 -3556.52 TIMING: 3150 CPU: 512.679, 0.157474/step Wall: 512.679, 0.157474/step, 0.0371815 hours remaining, 2588.539062 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 3151.0908 4014.8439 5596.6811 12.3196 -109364.5308 4813.4103 0.0000 0.0000 0.0000 -91776.1851 0.0000 -91776.1851 -91776.1851 0.0000 -3948.9103 -3943.9319 373612.4489 -3948.9103 -3943.9319 PRESSURE: 3151 -4141.33 -8.97904 -23.844 -8.97904 -4145.51 56.4036 -23.844 56.4036 -3576.47 GPRESSURE: 3151 -4129.36 -7.70456 -22.2534 -12.2672 -4144.66 56.3161 -24.4723 61.611 -3561.41 ENERGY: 3151 3153.2096 4019.4605 5596.8855 12.4215 -109370.7438 4814.4717 0.0000 0.0000 0.0000 -91774.2950 0.0000 -91774.2950 -91774.2950 0.0000 -3954.4356 -3945.1458 373612.4489 -3954.4356 -3945.1458 LINE MINIMIZER BRACKET: DX 0.000471123 0.000942246 DU -0.726683 1.89012 DUDX -2826.47 -430.849 4398.45 PRESSURE: 3152 -4135.22 -14.6688 -23.1344 -14.6688 -4147.35 55.7237 -23.1344 55.7237 -3565.28 GPRESSURE: 3152 -4127.97 -11.0532 -22.1458 -16.196 -4147.17 55.8185 -23.7209 60.278 -3557.01 ENERGY: 3152 3151.1575 4015.2610 5596.6990 12.3255 -109365.1487 4813.4999 0.0000 0.0000 0.0000 -91776.2057 0.0000 -91776.2057 -91776.2057 0.0000 -3949.2870 -3944.0517 373612.4489 -3949.2870 -3944.0517 LINE MINIMIZER BRACKET: DX 9.42246e-05 0.000848021 DU -0.0206171 1.91074 DUDX -430.849 49.4417 4398.45 PRESSURE: 3153 -4135.17 -14.7224 -23.122 -14.7224 -4147.39 55.7199 -23.122 55.7199 -3565.18 GPRESSURE: 3153 -4127.95 -11.08 -22.1406 -16.2297 -4147.19 55.8167 -23.7087 60.2669 -3556.96 ENERGY: 3153 3151.1494 4015.2188 5596.6972 12.3249 -109365.0841 4813.4908 0.0000 0.0000 0.0000 -91776.2030 0.0000 -91776.2030 -91776.2030 0.0000 -3949.2446 -3944.0366 373612.4489 -3949.2446 -3944.0366 LINE MINIMIZER BRACKET: DX 9.42246e-06 0.000848021 DU -0.00275088 1.91074 DUDX 1.38332 49.4417 4398.45 PRESSURE: 3154 -4135.22 -14.6688 -23.1344 -14.6688 -4147.35 55.7237 -23.1344 55.7237 -3565.28 GPRESSURE: 3154 -4127.97 -11.0532 -22.1458 -16.196 -4147.17 55.8185 -23.7209 60.278 -3557.01 ENERGY: 3154 3151.1575 4015.2610 5596.6990 12.3255 -109365.1487 4813.4999 0.0000 0.0000 0.0000 -91776.2057 0.0000 -91776.2057 -91776.2057 0.0000 -3949.2870 -3944.0517 373612.4489 -3949.2870 -3944.0517 LINE MINIMIZER REDUCING GRADIENT FROM 4435.95 TO 4.43595 PRESSURE: 3155 -4130.26 -13.3767 -21.3582 -13.3767 -4145.58 56.0752 -21.3582 56.0752 -3563 GPRESSURE: 3155 -4125.63 -10.2984 -20.7412 -15.1752 -4146.38 55.9867 -22.1209 61.0516 -3558.6 ENERGY: 3155 3150.2118 4015.9355 5596.7151 12.2696 -109366.9389 4813.8125 0.0000 0.0000 0.0000 -91777.9943 0.0000 -91777.9943 -91777.9943 0.0000 -3946.2777 -3943.5372 373612.4489 -3946.2777 -3943.5372 PRESSURE: 3156 -4126.08 -12.088 -19.5332 -12.088 -4144.57 56.3655 -19.5332 56.3655 -3561.44 GPRESSURE: 3156 -4123.19 -9.53465 -19.3197 -14.1414 -4145.56 56.0856 -20.5021 61.7589 -3560.1 ENERGY: 3156 3149.9536 4016.8277 5596.7418 12.2284 -109368.6570 4814.1953 0.0000 0.0000 0.0000 -91778.7102 0.0000 -91778.7102 -91778.7102 0.0000 -3944.0324 -3942.9482 373612.4489 -3944.0324 -3942.9482 PRESSURE: 3157 -4120.54 -9.48742 -15.7461 -9.48742 -4145.32 56.9343 -15.7461 56.9343 -3561.18 GPRESSURE: 3157 -4118.46 -7.96176 -16.4148 -12.0265 -4144.23 56.2314 -17.2051 63.1243 -3563.45 ENERGY: 3157 3151.5044 4019.2640 5596.8273 12.1903 -109372.3759 4815.1794 0.0000 0.0000 0.0000 -91777.4106 0.0000 -91777.4106 -91777.4106 0.0000 -3942.3457 -3942.0500 373612.4489 -3942.3457 -3942.0500 LINE MINIMIZER BRACKET: DX 0.000502896 0.00100579 DU -0.715817 1.29956 DUDX -2533.98 -628.227 3208.6 PRESSURE: 3158 -4124.92 -11.6839 -18.9612 -11.6839 -4144.43 56.4464 -18.9612 56.4464 -3561.14 GPRESSURE: 3158 -4122.4 -9.30454 -18.8844 -13.8215 -4145.3 56.1013 -20.0041 61.972 -3560.61 ENERGY: 3158 3150.0185 4017.1668 5596.7529 12.2181 -109369.2325 4814.3361 0.0000 0.0000 0.0000 -91778.7402 0.0000 -91778.7402 -91778.7402 0.0000 -3943.4937 -3942.7686 373612.4489 -3943.4937 -3942.7686 LINE MINIMIZER BRACKET: DX 0.000164523 0.00084127 DU -0.0300061 1.32957 DUDX -628.227 -2.92644 3208.6 LINE MINIMIZER REDUCING GRADIENT FROM 4838.14 TO 4.83814 PRESSURE: 3159 -4121.53 -10.7708 -17.4549 -10.7708 -4143.76 56.1169 -17.4549 56.1169 -3554.38 GPRESSURE: 3159 -4121.72 -8.48227 -17.9897 -13.112 -4145.55 54.7531 -18.0226 60.6873 -3556.96 ENERGY: 3159 3149.4628 4017.1116 5596.7245 12.1497 -109370.7716 4814.8128 0.0000 0.0000 0.0000 -91780.5102 0.0000 -91780.5102 -91780.5102 0.0000 -3939.8899 -3941.4098 373612.4489 -3939.8899 -3941.4098 PRESSURE: 3160 -4119.2 -9.86586 -15.9092 -9.86586 -4144.24 55.8196 -15.9092 55.8196 -3548.59 GPRESSURE: 3160 -4121.16 -7.66414 -17.0878 -12.3969 -4146.08 53.4388 -16.0296 59.4321 -3553.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160 3149.6697 4017.2948 5596.7158 12.1047 -109372.4524 4815.3594 0.0000 0.0000 0.0000 -91781.3079 0.0000 -91781.3079 -91781.3079 0.0000 -3937.3412 -3940.2142 373612.4489 -3937.3412 -3940.2142 PRESSURE: 3161 -4117.25 -7.97864 -12.6393 -7.97864 -4147.93 55.2523 -12.6393 55.2523 -3539.74 GPRESSURE: 3161 -4119.97 -5.95631 -15.1995 -10.8933 -4147.26 50.8304 -11.9344 56.9226 -3546.35 ENERGY: 3161 3152.3784 4018.3757 5596.7573 12.0843 -109375.8252 4816.6725 0.0000 0.0000 0.0000 -91779.5569 0.0000 -91779.5569 -91779.5569 0.0000 -3934.9740 -3937.8591 373612.4489 -3934.9740 -3937.8591 LINE MINIMIZER BRACKET: DX 0.000479721 0.000959442 DU -0.797698 1.75099 DUDX -2625.5 -407.624 4061.59 PRESSURE: 3162 -4118.87 -9.68125 -15.5909 -9.68125 -4144.43 55.7671 -15.5909 55.7671 -3547.53 GPRESSURE: 3162 -4121.08 -7.49461 -16.9025 -12.2509 -4146.18 53.1848 -15.6238 59.1873 -3552.68 ENERGY: 3162 3149.8027 4017.3601 5596.7165 12.0984 -109372.7927 4815.4774 0.0000 0.0000 0.0000 -91781.3377 0.0000 -91781.3377 -91781.3377 0.0000 -3936.9447 -3939.9797 373612.4489 -3936.9447 -3939.9797 LINE MINIMIZER BRACKET: DX 9.59442e-05 0.000863498 DU -0.0297478 1.78073 DUDX -407.624 36.8081 4061.59 PRESSURE: 3163 -4118.9 -9.7009 -15.6276 -9.7009 -4144.41 55.7654 -15.6276 55.7654 -3547.64 GPRESSURE: 3163 -4121.09 -7.51312 -16.9262 -12.2672 -4146.17 53.203 -15.6687 59.2053 -3552.75 ENERGY: 3163 3149.7880 4017.3531 5596.7164 12.0990 -109372.7580 4815.4655 0.0000 0.0000 0.0000 -91781.3361 0.0000 -91781.3361 -91781.3361 0.0000 -3936.9821 -3940.0029 373612.4489 -3936.9821 -3940.0029 LINE MINIMIZER BRACKET: DX 9.59442e-06 0.000863498 DU -0.00160418 1.78073 DUDX -7.71632 36.8081 4061.59 PRESSURE: 3164 -4118.88 -9.68336 -15.5954 -9.68336 -4144.43 55.7676 -15.5954 55.7676 -3547.54 GPRESSURE: 3164 -4121.08 -7.49679 -16.9058 -12.2525 -4146.18 53.1874 -15.629 59.1896 -3552.69 ENERGY: 3164 3149.8012 4017.3594 5596.7164 12.0985 -109372.7900 4815.4762 0.0000 0.0000 0.0000 -91781.3383 0.0000 -91781.3383 -91781.3383 0.0000 -3936.9493 -3939.9828 373612.4489 -3936.9493 -3939.9828 LINE MINIMIZER BRACKET: DX 8.63498e-06 9.59442e-07 DU -0.00227764 0.000673464 DUDX -7.71632 32.3498 36.8081 PRESSURE: 3165 -4118.88 -9.68412 -15.599 -9.68412 -4144.43 55.7696 -15.599 55.7696 -3547.55 GPRESSURE: 3165 -4121.08 -7.49734 -16.9081 -12.253 -4146.18 53.1911 -15.6333 59.1934 -3552.69 ENERGY: 3165 3149.7998 4017.3588 5596.7164 12.0985 -109372.7884 4815.4751 0.0000 0.0000 0.0000 -91781.3397 0.0000 -91781.3397 -91781.3397 0.0000 -3936.9542 -3939.9865 373612.4489 -3936.9542 -3939.9865 LINE MINIMIZER BRACKET: DX 7.77148e-06 8.63498e-07 DU -0.00361923 0.00134159 DUDX -7.71632 28.3495 32.3498 PRESSURE: 3166 -4118.88 -9.68636 -15.6013 -9.68636 -4144.43 55.7697 -15.6013 55.7697 -3547.56 GPRESSURE: 3166 -4121.08 -7.49945 -16.9094 -12.2549 -4146.18 53.1929 -15.6363 59.1951 -3552.7 ENERGY: 3166 3149.7986 4017.3582 5596.7164 12.0986 -109372.7850 4815.4741 0.0000 0.0000 0.0000 -91781.3390 0.0000 -91781.3390 -91781.3390 0.0000 -3936.9567 -3939.9877 373612.4489 -3936.9567 -3939.9877 LINE MINIMIZER BRACKET: DX 7.77148e-07 8.63498e-07 DU -0.000697056 0.00134159 DUDX 24.7456 28.3495 32.3498 PRESSURE: 3167 -4118.88 -9.68411 -15.599 -9.68411 -4144.43 55.7696 -15.599 55.7696 -3547.55 GPRESSURE: 3167 -4121.08 -7.49734 -16.9081 -12.253 -4146.18 53.1912 -15.6333 59.1934 -3552.69 ENERGY: 3167 3149.7998 4017.3588 5596.7164 12.0985 -109372.7884 4815.4751 0.0000 0.0000 0.0000 -91781.3397 0.0000 -91781.3397 -91781.3397 0.0000 -3936.9542 -3939.9865 373612.4489 -3936.9542 -3939.9865 LINE MINIMIZER REDUCING GRADIENT FROM 5009.42 TO 5.00942 PRESSURE: 3168 -4120.03 -8.23343 -15.4053 -8.23343 -4142.06 56.5849 -15.4053 56.5849 -3552.04 GPRESSURE: 3168 -4122.02 -6.52009 -16.8781 -11.3016 -4144.91 53.2552 -14.4618 58.69 -3555.85 ENERGY: 3168 3149.7508 4016.7506 5596.7850 12.0683 -109374.6195 4816.1801 0.0000 0.0000 0.0000 -91783.0847 0.0000 -91783.0847 -91783.0847 0.0000 -3938.0410 -3940.9248 373612.4489 -3938.0410 -3940.9248 PRESSURE: 3169 -4122.18 -6.80729 -15.1297 -6.80729 -4140.91 57.3978 -15.1297 57.3978 -3557.6 GPRESSURE: 3169 -4123 -5.57702 -16.7985 -10.3787 -4143.95 53.2969 -13.254 58.1649 -3559.15 ENERGY: 3169 3150.4560 4016.3935 5596.8706 12.0568 -109376.6172 4816.9608 0.0000 0.0000 0.0000 -91783.8795 0.0000 -91783.8795 -91783.8795 0.0000 -3940.2294 -3942.0318 373612.4489 -3940.2294 -3942.0318 PRESSURE: 3170 -4129.67 -3.95225 -14.5677 -3.95225 -4141.36 59.0988 -14.5677 59.0988 -3571.54 GPRESSURE: 3170 -4125.27 -3.73932 -16.7539 -8.56312 -4142.1 53.3697 -10.9498 57.0999 -3565.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170 3154.1422 4016.4344 5597.0921 12.0899 -109380.7457 4818.7619 0.0000 0.0000 0.0000 -91782.2253 0.0000 -91782.2253 -91782.2253 0.0000 -3947.5237 -3944.3874 373612.4489 -3947.5237 -3944.3874 LINE MINIMIZER BRACKET: DX 0.00046739 0.00093478 DU -0.794791 1.65428 DUDX -2750.74 -482.456 4108.09 PRESSURE: 3171 -4122.86 -6.48417 -15.0644 -6.48417 -4140.78 57.5523 -15.0644 57.5523 -3558.99 GPRESSURE: 3171 -4123.3 -5.36087 -16.7801 -10.1653 -4143.75 53.2839 -12.9943 58.029 -3559.93 ENERGY: 3171 3150.7054 4016.3496 5596.8911 12.0567 -109377.1006 4817.1382 0.0000 0.0000 0.0000 -91783.9595 0.0000 -91783.9595 -91783.9595 0.0000 -3940.8763 -3942.3273 373612.4489 -3940.8763 -3942.3273 LINE MINIMIZER BRACKET: DX 0.000100124 0.000834656 DU -0.0799724 1.73425 DUDX -482.456 5.13872 4108.09 PRESSURE: 3172 -4122.78 -6.51071 -15.068 -6.51071 -4140.8 57.5366 -15.068 57.5366 -3558.85 GPRESSURE: 3172 -4123.26 -5.37702 -16.7786 -10.181 -4143.78 53.2849 -13.0167 58.0426 -3559.85 ENERGY: 3172 3150.6789 4016.3535 5596.8890 12.0567 -109377.0513 4817.1203 0.0000 0.0000 0.0000 -91783.9528 0.0000 -91783.9528 -91783.9528 0.0000 -3940.8087 -3942.2968 373612.4489 -3940.8087 -3942.2968 LINE MINIMIZER BRACKET: DX 1.00124e-05 0.000834656 DU -0.00667707 1.73425 DUDX -43.6901 5.13872 4108.09 PRESSURE: 3173 -4122.85 -6.48549 -15.0636 -6.48549 -4140.78 57.5526 -15.0636 57.5526 -3558.97 GPRESSURE: 3173 -4123.29 -5.36107 -16.7785 -10.1655 -4143.76 53.2859 -12.9953 58.0323 -3559.92 ENERGY: 3173 3150.7028 4016.3500 5596.8909 12.0567 -109377.0932 4817.1364 0.0000 0.0000 0.0000 -91783.9564 0.0000 -91783.9564 -91783.9564 0.0000 -3940.8670 -3942.3217 373612.4489 -3940.8670 -3942.3217 LINE MINIMIZER BRACKET: DX 1.00124e-06 0.000834656 DU -0.00309476 1.73425 DUDX 0.231171 5.13872 4108.09 PRESSURE: 3174 -4122.86 -6.48418 -15.0644 -6.48418 -4140.78 57.5523 -15.0644 57.5523 -3558.99 GPRESSURE: 3174 -4123.3 -5.36087 -16.7801 -10.1653 -4143.75 53.2839 -12.9943 58.029 -3559.93 ENERGY: 3174 3150.7054 4016.3496 5596.8911 12.0567 -109377.1006 4817.1382 0.0000 0.0000 0.0000 -91783.9595 0.0000 -91783.9595 -91783.9595 0.0000 -3940.8763 -3942.3273 373612.4489 -3940.8763 -3942.3273 LINE MINIMIZER REDUCING GRADIENT FROM 4769.82 TO 4.76982 PRESSURE: 3175 -4120.81 -8.22943 -15.4206 -8.22943 -4142.1 57.5499 -15.4206 57.5499 -3558.09 GPRESSURE: 3175 -4120.04 -7.34871 -16.7737 -11.819 -4145.28 54.0155 -12.965 58.1682 -3557.4 ENERGY: 3175 3151.0077 4015.1081 5596.9715 12.0473 -109378.4603 4817.6666 0.0000 0.0000 0.0000 -91785.6592 0.0000 -91785.6592 -91785.6592 0.0000 -3940.3335 -3940.9062 373612.4489 -3940.3335 -3940.9062 PRESSURE: 3176 -4119.67 -9.93969 -15.6833 -9.93969 -4144.34 57.5829 -15.6833 57.5829 -3558.23 GPRESSURE: 3176 -4116.79 -9.31244 -16.7173 -13.4489 -4146.87 54.7708 -12.8973 58.3389 -3555.02 ENERGY: 3176 3152.1184 4014.1243 5597.0652 12.0541 -109379.8984 4818.2763 0.0000 0.0000 0.0000 -91786.2602 0.0000 -91786.2602 -91786.2602 0.0000 -3940.7469 -3939.5614 373612.4489 -3940.7469 -3939.5614 PRESSURE: 3177 -4120 -13.188 -15.9418 -13.188 -4151.42 57.6258 -15.9418 57.6258 -3561.32 GPRESSURE: 3177 -4110.22 -13.1271 -16.4798 -16.5979 -4150.06 56.2223 -12.6225 58.5955 -3550.4 ENERGY: 3177 3156.7695 4012.9337 5597.2924 12.1169 -109382.8279 4819.7518 0.0000 0.0000 0.0000 -91783.9636 0.0000 -91783.9636 -91783.9636 0.0000 -3944.2460 -3936.8945 373612.4489 -3944.2460 -3936.8945 LINE MINIMIZER BRACKET: DX 0.000477148 0.000954297 DU -0.600986 2.2966 DUDX -2430.39 -83.6804 4651.34 PRESSURE: 3178 -4119.54 -10.2482 -15.6893 -10.2482 -4144.86 57.5749 -15.6893 57.5749 -3558.37 GPRESSURE: 3178 -4116.14 -9.6725 -16.6646 -13.7425 -4147.15 54.9058 -12.8427 58.3567 -3554.54 ENERGY: 3178 3152.4375 4013.9585 5597.0855 12.0574 -109380.1746 4818.4083 0.0000 0.0000 0.0000 -91786.2273 0.0000 -91786.2273 -91786.2273 0.0000 -3940.9225 -3939.2786 373612.4489 -3940.9225 -3939.2786 LINE MINIMIZER BRACKET: DX 0.000477148 9.54297e-05 DU -0.600986 0.0329026 DUDX -2430.39 -83.6804 386.726 PRESSURE: 3179 -4119.66 -9.97274 -15.6792 -9.97274 -4144.39 57.5791 -15.6792 57.5791 -3558.24 GPRESSURE: 3179 -4116.73 -9.35052 -16.7072 -13.4806 -4146.9 54.7812 -12.8867 58.3385 -3554.97 ENERGY: 3179 3152.1488 4014.1072 5597.0672 12.0544 -109379.9254 4818.2894 0.0000 0.0000 0.0000 -91786.2584 0.0000 -91786.2584 -91786.2584 0.0000 -3940.7623 -3939.5324 373612.4489 -3940.7623 -3939.5324 LINE MINIMIZER BRACKET: DX 0.000477148 9.54297e-06 DU -0.600986 0.00177434 DUDX -2430.39 -83.6804 -36.6309 PRESSURE: 3180 -4119.67 -9.93969 -15.6833 -9.93969 -4144.34 57.5829 -15.6833 57.5829 -3558.23 GPRESSURE: 3180 -4116.79 -9.31243 -16.7173 -13.4489 -4146.87 54.7708 -12.8973 58.3389 -3555.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180 3152.1184 4014.1243 5597.0652 12.0541 -109379.8984 4818.2763 0.0000 0.0000 0.0000 -91786.2602 0.0000 -91786.2602 -91786.2602 0.0000 -3940.7469 -3939.5614 373612.4489 -3940.7469 -3939.5614 LINE MINIMIZER REDUCING GRADIENT FROM 4180.28 TO 4.18028 PRESSURE: 3181 -4119.69 -10.2557 -17.1725 -10.2557 -4145.19 56.3717 -17.1725 56.3717 -3553.36 GPRESSURE: 3181 -4117.84 -9.62168 -17.7443 -13.0568 -4146.4 54.1024 -15.0139 57.4966 -3548.85 ENERGY: 3181 3152.0098 4012.7930 5597.0794 12.0912 -109380.5197 4818.6697 0.0000 0.0000 0.0000 -91787.8766 0.0000 -91787.8766 -91787.8766 0.0000 -3939.4129 -3937.6983 373612.4489 -3939.4129 -3937.6983 PRESSURE: 3182 -4120.39 -10.6086 -18.658 -10.6086 -4146.87 55.2273 -18.658 55.2273 -3549.24 GPRESSURE: 3182 -4118.79 -9.98719 -18.8059 -12.7179 -4146.02 53.4972 -17.1665 56.7155 -3542.7 ENERGY: 3182 3152.5913 4011.6703 5597.1078 12.1493 -109381.1548 4819.1435 0.0000 0.0000 0.0000 -91788.4926 0.0000 -91788.4926 -91788.4926 0.0000 -3938.8354 -3935.8366 373612.4489 -3938.8354 -3935.8366 PRESSURE: 3183 -4124.43 -11.3307 -21.5084 -11.3307 -4152.59 52.7945 -21.5084 52.7945 -3543.49 GPRESSURE: 3183 -4121.02 -10.7734 -20.9274 -12.0969 -4145.38 52.1374 -21.472 54.9952 -3530.58 ENERGY: 3183 3155.8196 4010.0525 5597.2072 12.3281 -109382.6855 4820.3406 0.0000 0.0000 0.0000 -91786.9375 0.0000 -91786.9375 -91786.9375 0.0000 -3940.1699 -3932.3266 373612.4489 -3940.1699 -3932.3266 LINE MINIMIZER BRACKET: DX 0.000509909 0.00101982 DU -0.616076 1.55517 DUDX -2294.84 -407.756 3381.72 PRESSURE: 3184 -4120.64 -10.7074 -18.967 -10.7074 -4147.34 54.9604 -18.967 54.9604 -3548.49 GPRESSURE: 3184 -4118.99 -10.0889 -19.0319 -12.6703 -4145.96 53.3448 -17.622 56.5245 -3541.41 ENERGY: 3184 3152.8019 4011.4601 5597.1156 12.1642 -109381.3013 4819.2539 0.0000 0.0000 0.0000 -91788.5055 0.0000 -91788.5055 -91788.5055 0.0000 -3938.8211 -3935.4535 373612.4489 -3938.8211 -3935.4535 LINE MINIMIZER BRACKET: DX 0.000107579 0.000912239 DU -0.0129056 1.56807 DUDX -407.756 -9.29174 3381.72 PRESSURE: 3185 -4120.84 -10.7647 -19.2292 -10.7647 -4147.68 54.7313 -19.2292 54.7313 -3547.88 GPRESSURE: 3185 -4119.13 -10.1494 -19.2239 -12.6055 -4145.82 53.2133 -18.0097 56.3607 -3540.33 ENERGY: 3185 3153.0046 4011.2891 5597.1227 12.1776 -109381.3918 4819.3505 0.0000 0.0000 0.0000 -91788.4473 0.0000 -91788.4473 -91788.4473 0.0000 -3938.8000 -3935.0943 373612.4489 -3938.8000 -3935.0943 LINE MINIMIZER BRACKET: DX 0.000107579 9.12239e-05 DU -0.0129056 0.0582136 DUDX -407.756 -9.29174 328.783 PRESSURE: 3186 -4120.67 -10.7078 -18.9987 -10.7078 -4147.37 54.9429 -18.9987 54.9429 -3548.42 GPRESSURE: 3186 -4119.02 -10.0893 -19.0566 -12.6588 -4145.95 53.3372 -17.6659 56.5137 -3541.3 ENERGY: 3186 3152.8212 4011.4427 5597.1163 12.1655 -109381.3132 4819.2635 0.0000 0.0000 0.0000 -91788.5041 0.0000 -91788.5041 -91788.5041 0.0000 -3938.8209 -3935.4207 373612.4489 -3938.8209 -3935.4207 LINE MINIMIZER BRACKET: DX 0.000107579 9.12239e-06 DU -0.0129056 0.00147438 DUDX -407.756 -9.29174 24.4983 PRESSURE: 3187 -4120.64 -10.7076 -18.9695 -10.7076 -4147.34 54.9579 -18.9695 54.9579 -3548.48 GPRESSURE: 3187 -4119 -10.0892 -19.0336 -12.6695 -4145.96 53.3432 -17.6259 56.5227 -3541.4 ENERGY: 3187 3152.8038 4011.4583 5597.1156 12.1644 -109381.3028 4819.2549 0.0000 0.0000 0.0000 -91788.5058 0.0000 -91788.5058 -91788.5058 0.0000 -3938.8215 -3935.4506 373612.4489 -3938.8215 -3935.4506 LINE MINIMIZER BRACKET: DX 9.12239e-07 8.21015e-06 DU -0.000231611 0.00170599 DUDX -9.29174 -5.90965 24.4983 PRESSURE: 3188 -4120.65 -10.7084 -18.9702 -10.7084 -4147.35 54.9564 -18.9702 54.9564 -3548.48 GPRESSURE: 3188 -4119 -10.0898 -19.0337 -12.6692 -4145.95 53.3425 -17.6276 56.5216 -3541.39 ENERGY: 3188 3152.8056 4011.4568 5597.1157 12.1645 -109381.3048 4819.2557 0.0000 0.0000 0.0000 -91788.5066 0.0000 -91788.5066 -91788.5066 0.0000 -3938.8224 -3935.4486 373612.4489 -3938.8224 -3935.4486 LINE MINIMIZER BRACKET: DX 8.21015e-07 7.38914e-06 DU -0.000823177 0.00252917 DUDX -5.90965 -2.87265 24.4983 LINE MINIMIZER REDUCING GRADIENT FROM 4755 TO 4.755 PRESSURE: 3189 -4119.5 -10.1234 -19.7661 -10.1234 -4149.21 56.9121 -19.7661 56.9121 -3554.77 GPRESSURE: 3189 -4117.51 -9.90556 -19.7287 -11.7033 -4145.87 54.5572 -19.1031 57.7706 -3546.05 ENERGY: 3189 3152.6410 4010.5427 5597.1355 12.2215 -109382.7282 4819.9433 0.0000 0.0000 0.0000 -91790.2442 0.0000 -91790.2442 -91790.2442 0.0000 -3941.1616 -3936.4758 373612.4489 -3941.1616 -3936.4758 PRESSURE: 3190 -4119.26 -9.57075 -20.476 -9.57075 -4152.07 58.9041 -20.476 58.9041 -3561.88 GPRESSURE: 3190 -4116.05 -9.76831 -20.3866 -10.7768 -4145.91 55.7925 -20.5501 59.058 -3550.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3190 3153.1268 4009.8502 5597.1690 12.2966 -109384.2182 4820.7263 0.0000 0.0000 0.0000 -91791.0494 0.0000 -91791.0494 -91791.0494 0.0000 -3944.4019 -3937.5408 373612.4489 -3944.4019 -3937.5408 PRESSURE: 3191 -4121.47 -8.36094 -21.5012 -8.36094 -4160.52 62.7785 -21.5012 62.7785 -3578.89 GPRESSURE: 3191 -4113.23 -9.4471 -21.4424 -8.8624 -4146.13 58.1364 -23.2018 61.4911 -3560.11 ENERGY: 3191 3156.0557 4009.1312 5597.2774 12.5004 -109387.4402 4822.5874 0.0000 0.0000 0.0000 -91789.8882 0.0000 -91789.8882 -91789.8882 0.0000 -3953.6246 -3939.8246 373612.4489 -3953.6246 -3939.8246 LINE MINIMIZER BRACKET: DX 0.000469962 0.000939925 DU -0.805216 1.16123 DUDX -2758.65 -755.125 3288.4 PRESSURE: 3192 -4119.44 -9.3483 -20.7061 -9.3483 -4153.33 59.6521 -20.7061 59.6521 -3564.85 GPRESSURE: 3192 -4115.54 -9.70905 -20.6106 -10.4164 -4145.88 56.2561 -21.072 59.5346 -3552.47 ENERGY: 3192 3153.4814 4009.6455 5597.1853 12.3297 -109384.8099 4821.0487 0.0000 0.0000 0.0000 -91791.1193 0.0000 -91791.1193 -91791.1193 0.0000 -3945.8762 -3937.9640 373612.4489 -3945.8762 -3937.9640 LINE MINIMIZER BRACKET: DX 0.000178281 0.000761644 DU -0.0698836 1.23111 DUDX -755.125 7.691 3288.4 PRESSURE: 3193 -4119.42 -9.3612 -20.6838 -9.3612 -4153.2 59.58 -20.6838 59.58 -3564.54 GPRESSURE: 3193 -4115.59 -9.70484 -20.5885 -10.4424 -4145.88 56.2116 -21.0192 59.4893 -3552.28 ENERGY: 3193 3153.4417 4009.6646 5597.1836 12.3263 -109384.7477 4821.0158 0.0000 0.0000 0.0000 -91791.1158 0.0000 -91791.1158 -91791.1158 0.0000 -3945.7203 -3937.9192 373612.4489 -3945.7203 -3937.9192 LINE MINIMIZER BRACKET: DX 1.78281e-05 0.000761644 DU -0.00348591 1.23111 DUDX -68.6953 7.691 3288.4 PRESSURE: 3194 -4119.44 -9.35196 -20.7011 -9.35196 -4153.32 59.6464 -20.7011 59.6464 -3564.82 GPRESSURE: 3194 -4115.55 -9.71089 -20.6053 -10.4214 -4145.88 56.2533 -21.064 59.5318 -3552.45 ENERGY: 3194 3153.4774 4009.6474 5597.1851 12.3294 -109384.8059 4821.0454 0.0000 0.0000 0.0000 -91791.1213 0.0000 -91791.1213 -91791.1213 0.0000 -3945.8628 -3937.9618 373612.4489 -3945.8628 -3937.9618 LINE MINIMIZER BRACKET: DX 1.60453e-05 1.78281e-06 DU -0.00544453 0.00195862 DUDX -68.6953 0.0497437 7.691 LINE MINIMIZER REDUCING GRADIENT FROM 5090.04 TO 5.09004 PRESSURE: 3195 -4120.59 -8.88952 -20.3834 -8.88952 -4153.26 60.5815 -20.3834 60.5815 -3564.92 GPRESSURE: 3195 -4114.38 -9.14674 -20.0975 -9.53702 -4144.52 56.9701 -20.1993 59.8024 -3553.39 ENERGY: 3195 3153.8158 4009.2919 5597.1847 12.2949 -109387.1618 4821.6364 0.0000 0.0000 0.0000 -91792.9381 0.0000 -91792.9381 -91792.9381 0.0000 -3946.2562 -3937.4287 373612.4489 -3946.2562 -3937.4287 PRESSURE: 3196 -4122.71 -8.46307 -19.9913 -8.46307 -4154.11 61.5912 -19.9913 61.5912 -3565.87 GPRESSURE: 3196 -4113.26 -8.62151 -19.5644 -8.68531 -4143.11 57.7503 -19.3133 60.1351 -3554.28 ENERGY: 3196 3154.8985 4009.1524 5597.1946 12.2756 -109389.5310 4822.3278 0.0000 0.0000 0.0000 -91793.6822 0.0000 -91793.6822 -91793.6822 0.0000 -3947.5599 -3936.8809 373612.4489 -3947.5599 -3936.8809 PRESSURE: 3197 -4129.55 -7.51674 -19.1642 -7.51674 -4158.83 63.584 -19.1642 63.584 -3570.81 GPRESSURE: 3197 -4110.88 -7.50352 -18.6248 -6.89347 -4140.45 59.2473 -17.6509 60.7308 -3556.34 ENERGY: 3197 3159.3097 4009.5216 5597.2454 12.2823 -109394.4723 4824.0209 0.0000 0.0000 0.0000 -91792.0924 0.0000 -91792.0924 -91792.0924 0.0000 -3953.0628 -3935.8921 373612.4489 -3953.0628 -3935.8921 LINE MINIMIZER BRACKET: DX 0.000452229 0.000904459 DU -0.744104 1.58979 DUDX -2824.37 -549.109 4048.43 PRESSURE: 3198 -4123.29 -8.35637 -19.9182 -8.35637 -4154.48 61.8551 -19.9182 61.8551 -3566.26 GPRESSURE: 3198 -4112.94 -8.49043 -19.4644 -8.47633 -4142.8 57.9574 -19.131 60.2358 -3554.52 ENERGY: 3198 3155.2661 4009.1511 5597.1984 12.2732 -109390.1044 4822.5074 0.0000 0.0000 0.0000 -91793.7082 0.0000 -91793.7082 -91793.7082 0.0000 -3948.0120 -3936.7536 373612.4489 -3948.0120 -3936.7536 LINE MINIMIZER BRACKET: DX 0.000107647 0.000796812 DU -0.0259733 1.61576 DUDX -549.109 -5.32815 4048.43 PRESSURE: 3199 -4123.8 -8.27343 -19.859 -8.27343 -4154.81 62.0384 -19.859 62.0384 -3566.61 GPRESSURE: 3199 -4112.74 -8.38926 -19.3892 -8.31942 -4142.6 58.0976 -18.9924 60.2964 -3554.73 ENERGY: 3199 3155.5656 4009.1579 5597.2017 12.2720 -109390.5562 4822.6441 0.0000 0.0000 0.0000 -91793.7149 0.0000 -91793.7149 -91793.7149 0.0000 -3948.4077 -3936.6871 373612.4489 -3948.4077 -3936.6871 LINE MINIMIZER BRACKET: DX 7.96812e-05 0.000717131 DU -0.00674554 1.62251 DUDX -5.32815 397.276 4048.43 PRESSURE: 3200 -4123.6 -8.30751 -19.8848 -8.30751 -4154.66 61.9649 -19.8848 61.9649 -3566.46 GPRESSURE: 3200 -4112.83 -8.43003 -19.421 -8.3838 -4142.67 58.0415 -19.0517 60.2732 -3554.63 TIMING: 3200 CPU: 520.909, 0.164608/step Wall: 520.909, 0.164608/step, 0.0365797 hours remaining, 2588.218750 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 3155.4394 4009.1543 5597.2003 12.2725 -109390.3682 4822.5873 0.0000 0.0000 0.0000 -91793.7145 0.0000 -91793.7145 -91793.7145 0.0000 -3948.2394 -3936.7127 373612.4489 -3948.2394 -3936.7127 LINE MINIMIZER BRACKET: DX 3.28422e-05 0.000717131 DU -0.000444086 1.62251 DUDX 231.24 397.276 4048.43 PRESSURE: 3201 -4123.8 -8.27343 -19.859 -8.27343 -4154.81 62.0384 -19.859 62.0384 -3566.61 GPRESSURE: 3201 -4112.74 -8.38926 -19.3892 -8.31942 -4142.6 58.0976 -18.9924 60.2964 -3554.73 ENERGY: 3201 3155.5656 4009.1579 5597.2017 12.2720 -109390.5562 4822.6441 0.0000 0.0000 0.0000 -91793.7149 0.0000 -91793.7149 -91793.7149 0.0000 -3948.4077 -3936.6871 373612.4489 -3948.4077 -3936.6871 LINE MINIMIZER REDUCING GRADIENT FROM 5276.95 TO 5.27695 PRESSURE: 3202 -4123.32 -8.45181 -20.3351 -8.45181 -4155.16 61.7237 -20.3351 61.7237 -3564.99 GPRESSURE: 3202 -4112.62 -8.17661 -19.4147 -7.62535 -4142.5 58.6179 -18.7579 60.0551 -3553.67 ENERGY: 3202 3155.3244 4009.4162 5597.2184 12.1887 -109392.9257 4823.3322 0.0000 0.0000 0.0000 -91795.4457 0.0000 -91795.4457 -91795.4457 0.0000 -3947.8229 -3936.2608 373612.4489 -3947.8229 -3936.2608 PRESSURE: 3203 -4123.85 -8.64932 -20.7082 -8.64932 -4156.52 61.4355 -20.7082 61.4355 -3564.34 GPRESSURE: 3203 -4112.49 -7.99195 -19.3978 -6.96332 -4142.39 59.1419 -18.4872 59.8395 -3552.58 ENERGY: 3203 3155.8001 4009.8838 5597.2489 12.1284 -109395.3045 4824.1222 0.0000 0.0000 0.0000 -91796.1212 0.0000 -91796.1212 -91796.1212 0.0000 -3948.2399 -3935.8201 373612.4489 -3948.2399 -3935.8201 PRESSURE: 3204 -4128.2 -8.90953 -21.285 -8.90953 -4162.73 60.8076 -21.285 60.8076 -3566.13 GPRESSURE: 3204 -4112.46 -7.53397 -19.3618 -5.53703 -4142.47 60.103 -17.9452 59.3294 -3550.53 ENERGY: 3204 3158.9112 4011.4468 5597.3509 12.0763 -109400.3608 4826.0183 0.0000 0.0000 0.0000 -91794.5574 0.0000 -91794.5574 -91794.5574 0.0000 -3952.3523 -3935.1522 373612.4489 -3952.3523 -3935.1522 LINE MINIMIZER BRACKET: DX 0.000424938 0.000849876 DU -0.675516 1.56385 DUDX -2919 -551.585 4233.04 PRESSURE: 3205 -4124.11 -8.69781 -20.7752 -8.69781 -4156.99 61.335 -20.7752 61.335 -3564.29 GPRESSURE: 3205 -4112.45 -7.95383 -19.3831 -6.81423 -4142.36 59.2291 -18.4149 59.7548 -3552.29 ENERGY: 3205 3156.0117 4010.0213 5597.2578 12.1177 -109395.8407 4824.3191 0.0000 0.0000 0.0000 -91796.1131 0.0000 -91796.1131 -91796.1131 0.0000 -3948.4637 -3935.7000 373612.4489 -3948.4637 -3935.7000 LINE MINIMIZER BRACKET: DX 0.000424938 9.8002e-05 DU -0.675516 0.00814563 DUDX -2919 -551.585 -3.73965 PRESSURE: 3206 -4123.85 -8.64932 -20.7082 -8.64932 -4156.52 61.4355 -20.7082 61.4355 -3564.34 GPRESSURE: 3206 -4112.49 -7.99195 -19.3978 -6.96332 -4142.39 59.1419 -18.4872 59.8395 -3552.58 ENERGY: 3206 3155.8001 4009.8838 5597.2489 12.1284 -109395.3045 4824.1222 0.0000 0.0000 0.0000 -91796.1212 0.0000 -91796.1212 -91796.1212 0.0000 -3948.2399 -3935.8201 373612.4489 -3948.2399 -3935.8201 LINE MINIMIZER REDUCING GRADIENT FROM 4583.54 TO 4.58354 PRESSURE: 3207 -4115.06 -8.62722 -20.3776 -8.62722 -4155.97 61.9281 -20.3776 61.9281 -3563.09 GPRESSURE: 3207 -4108.89 -8.111 -18.7465 -6.67656 -4144.94 60.1534 -18.3219 60.2253 -3553.7 ENERGY: 3207 3154.0683 4010.6914 5597.2383 12.0815 -109396.7644 4824.8034 0.0000 0.0000 0.0000 -91797.8815 0.0000 -91797.8815 -91797.8815 0.0000 -3944.7101 -3935.8463 373612.4489 -3944.7101 -3935.8463 PRESSURE: 3208 -4107.01 -8.56474 -20.0651 -8.56474 -4156.28 62.5043 -20.0651 62.5043 -3562.67 GPRESSURE: 3208 -4105.27 -8.19735 -18.1633 -6.35305 -4147.57 61.2303 -18.2172 60.6777 -3554.91 ENERGY: 3208 3153.0784 4011.7267 5597.2436 12.0574 -109398.2576 4825.5505 0.0000 0.0000 0.0000 -91798.6010 0.0000 -91798.6010 -91798.6010 0.0000 -3941.9864 -3935.9173 373612.4489 -3941.9864 -3935.9173 PRESSURE: 3209 -4093.33 -8.49491 -19.2864 -8.49491 -4159.5 63.6229 -19.2864 63.6229 -3563.94 GPRESSURE: 3209 -4098.17 -8.43492 -16.9519 -5.76945 -4153.08 63.2969 -17.9854 61.5143 -3557.22 ENERGY: 3209 3153.3214 4014.4807 5597.3012 12.0774 -109401.3127 4827.2479 0.0000 0.0000 0.0000 -91796.8842 0.0000 -91796.8842 -91796.8842 0.0000 -3938.9209 -3936.1542 373612.4489 -3938.9209 -3936.1542 LINE MINIMIZER BRACKET: DX 0.000493684 0.000987369 DU -0.719548 1.71682 DUDX -2486.74 -389.617 3812.87 PRESSURE: 3210 -4105.53 -8.56937 -20.0105 -8.56937 -4156.48 62.6206 -20.0105 62.6206 -3562.64 GPRESSURE: 3210 -4104.58 -8.23062 -18.0573 -6.30529 -4148.15 61.4443 -18.2095 60.7671 -3555.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3210 3152.9694 4011.9611 5597.2465 12.0553 -109398.5724 4825.7080 0.0000 0.0000 0.0000 -91798.6321 0.0000 -91798.6321 -91798.6321 0.0000 -3941.5508 -3935.9496 373612.4489 -3941.5508 -3935.9496 LINE MINIMIZER BRACKET: DX 9.87369e-05 0.000888632 DU -0.0311096 1.74793 DUDX -389.617 29.7294 3812.87 PRESSURE: 3211 -4105.67 -8.56897 -20.0217 -8.56897 -4156.47 62.6094 -20.0217 62.6094 -3562.64 GPRESSURE: 3211 -4104.65 -8.22688 -18.0734 -6.3099 -4148.1 61.4231 -18.2161 60.7578 -3555.1 ENERGY: 3211 3152.9790 4011.9373 5597.2462 12.0555 -109398.5427 4825.6921 0.0000 0.0000 0.0000 -91798.6327 0.0000 -91798.6327 -91798.6327 0.0000 -3941.5948 -3935.9482 373612.4489 -3941.5948 -3935.9482 LINE MINIMIZER BRACKET: DX 8.88632e-05 9.87369e-06 DU -0.0317276 0.000618003 DUDX -389.617 -12.2625 29.7294 PRESSURE: 3212 -4105.65 -8.56911 -20.0215 -8.56911 -4156.47 62.6097 -20.0215 62.6097 -3562.64 GPRESSURE: 3212 -4104.64 -8.22755 -18.0727 -6.30958 -4148.1 61.4244 -18.2163 60.758 -3555.1 ENERGY: 3212 3152.9780 4011.9396 5597.2462 12.0554 -109398.5440 4825.6937 0.0000 0.0000 0.0000 -91798.6310 0.0000 -91798.6310 -91798.6310 0.0000 -3941.5887 -3935.9467 373612.4489 -3941.5887 -3935.9467 LINE MINIMIZER BRACKET: DX 8.88632e-05 9.87369e-07 DU -0.0317276 0.00176246 DUDX -389.617 -12.2625 -8.07027 PRESSURE: 3213 -4105.67 -8.56897 -20.0217 -8.56897 -4156.47 62.6094 -20.0217 62.6094 -3562.64 GPRESSURE: 3213 -4104.65 -8.22688 -18.0734 -6.3099 -4148.1 61.4231 -18.2161 60.7578 -3555.1 ENERGY: 3213 3152.9790 4011.9373 5597.2462 12.0555 -109398.5427 4825.6921 0.0000 0.0000 0.0000 -91798.6327 0.0000 -91798.6327 -91798.6327 0.0000 -3941.5948 -3935.9482 373612.4489 -3941.5948 -3935.9482 LINE MINIMIZER REDUCING GRADIENT FROM 5199.3 TO 5.1993 PRESSURE: 3214 -4103.33 -6.92149 -19.1062 -6.92149 -4151.46 62.2437 -19.1062 62.2437 -3556.08 GPRESSURE: 3214 -4105.15 -7.22963 -16.8859 -5.46164 -4146.73 60.9896 -17.3204 59.396 -3552.78 ENERGY: 3214 3151.6100 4013.5313 5597.1925 12.0885 -109401.2137 4826.4843 0.0000 0.0000 0.0000 -91800.3072 0.0000 -91800.3072 -91800.3072 0.0000 -3936.9571 -3934.8864 373612.4489 -3936.9571 -3934.8864 PRESSURE: 3215 -4102.02 -5.28708 -18.09 -5.28708 -4147.57 61.8864 -18.09 61.8864 -3550.57 GPRESSURE: 3215 -4105.79 -6.24469 -15.6504 -4.63524 -4145.54 60.5448 -16.3732 58.0302 -3550.6 ENERGY: 3215 3151.0096 4015.4180 5597.1569 12.1445 -109404.0082 4827.3466 0.0000 0.0000 0.0000 -91800.9326 0.0000 -91800.9326 -91800.9326 0.0000 -3933.3887 -3933.9761 373612.4489 -3933.3887 -3933.9761 PRESSURE: 3216 -4102.18 -1.9556 -15.8642 -1.9556 -4142.92 61.2505 -15.8642 61.2505 -3542.36 GPRESSURE: 3216 -4107.13 -4.22976 -13.09 -2.9219 -4143.42 59.6781 -14.4179 55.3274 -3546.39 ENERGY: 3216 3152.1241 4020.0701 5597.1397 12.3255 -109409.6753 4829.2891 0.0000 0.0000 0.0000 -91798.7268 0.0000 -91798.7268 -91798.7268 0.0000 -3929.1550 -3932.3100 373612.4489 -3929.1550 -3932.3100 LINE MINIMIZER BRACKET: DX 0.000438887 0.000877774 DU -0.625405 2.20586 DUDX -2630.7 -54.4206 5137.68 PRESSURE: 3217 -4101.85 -4.97922 -17.859 -4.97922 -4146.91 61.8301 -17.859 61.8301 -3549.58 GPRESSURE: 3217 -4105.9 -6.06422 -15.3783 -4.48776 -4145.3 60.468 -16.1623 57.7701 -3550.17 ENERGY: 3217 3150.9819 4015.8305 5597.1519 12.1584 -109404.5593 4827.5276 0.0000 0.0000 0.0000 -91800.9089 0.0000 -91800.9089 -91800.9089 0.0000 -3932.7800 -3933.7893 373612.4489 -3932.7800 -3933.7893 LINE MINIMIZER BRACKET: DX 0.000438887 8.77774e-05 DU -0.625405 0.0237211 DUDX -2630.7 -54.4206 462.158 PRESSURE: 3218 -4102 -5.25869 -18.0679 -5.25869 -4147.49 61.8751 -18.0679 61.8751 -3550.47 GPRESSURE: 3218 -4105.8 -6.22886 -15.6242 -4.6234 -4145.5 60.5312 -16.3539 57.9985 -3550.56 ENERGY: 3218 3151.0055 4015.4587 5597.1564 12.1458 -109404.0590 4827.3646 0.0000 0.0000 0.0000 -91800.9281 0.0000 -91800.9281 -91800.9281 0.0000 -3933.3217 -3933.9531 373612.4489 -3933.3217 -3933.9531 LINE MINIMIZER BRACKET: DX 0.000438887 8.77774e-06 DU -0.625405 0.00455331 DUDX -2630.7 -54.4206 -2.74737 PRESSURE: 3219 -4102.02 -5.28708 -18.09 -5.28708 -4147.57 61.8864 -18.09 61.8864 -3550.57 GPRESSURE: 3219 -4105.79 -6.24468 -15.6504 -4.63525 -4145.54 60.5448 -16.3732 58.0302 -3550.6 ENERGY: 3219 3151.0096 4015.4180 5597.1569 12.1445 -109404.0082 4827.3466 0.0000 0.0000 0.0000 -91800.9326 0.0000 -91800.9326 -91800.9326 0.0000 -3933.3887 -3933.9761 373612.4489 -3933.3887 -3933.9761 LINE MINIMIZER REDUCING GRADIENT FROM 4699.86 TO 4.69986 PRESSURE: 3220 -4103.9 -3.49504 -18.7846 -3.49504 -4145.5 61.2732 -18.7846 61.2732 -3549.22 GPRESSURE: 3220 -4105.87 -5.52226 -16.316 -4.12139 -4144.58 60.1839 -16.9554 56.8348 -3550.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3220 3150.9368 4016.9691 5597.1352 12.2145 -109408.1459 4828.2488 0.0000 0.0000 0.0000 -91802.6415 0.0000 -91802.6415 -91802.6415 0.0000 -3932.8733 -3933.5420 373612.4489 -3932.8733 -3933.5420 PRESSURE: 3221 -4106.65 -1.67729 -19.36 -1.67729 -4144.39 60.7142 -19.36 60.7142 -3548.81 GPRESSURE: 3221 -4105.97 -4.78408 -16.8955 -3.58788 -4143.72 59.8575 -17.4575 55.6811 -3549.88 ENERGY: 3221 3151.5067 4018.7272 5597.1250 12.2935 -109412.3662 4829.2126 0.0000 0.0000 0.0000 -91803.5011 0.0000 -91803.5011 -91803.5011 0.0000 -3933.2839 -3933.1888 373612.4489 -3933.2839 -3933.1888 PRESSURE: 3222 -4114.75 2.00788 -20.4948 2.00788 -4144.75 59.5213 -20.4948 59.5213 -3550.35 GPRESSURE: 3222 -4106.28 -3.27676 -18.1367 -2.50711 -4141.9 59.0758 -18.5446 53.2615 -3549.19 ENERGY: 3222 3154.5948 4022.8641 5597.1392 12.4787 -109420.7989 4831.3311 0.0000 0.0000 0.0000 -91802.3910 0.0000 -91802.3910 -91802.3910 0.0000 -3936.6156 -3932.4554 373612.4489 -3936.6156 -3932.4554 LINE MINIMIZER BRACKET: DX 0.000461625 0.00092325 DU -0.859666 1.11007 DUDX -2765.07 -818.628 3124.07 PRESSURE: 3223 -4107.99 -0.945082 -19.6042 -0.945082 -4144.2 60.4893 -19.6042 60.4893 -3548.84 GPRESSURE: 3223 -4106 -4.48945 -17.1504 -3.3782 -4143.38 59.7206 -17.6801 55.2116 -3549.73 ENERGY: 3223 3151.9215 4019.4982 5597.1241 12.3281 -109414.0652 4829.6209 0.0000 0.0000 0.0000 -91803.5723 0.0000 -91803.5723 -91803.5723 0.0000 -3933.6784 -3933.0346 373612.4489 -3933.6784 -3933.0346 LINE MINIMIZER BRACKET: DX 0.000186988 0.000736262 DU -0.071209 1.18128 DUDX -818.628 -26.0865 3124.07 PRESSURE: 3224 -4108.55 -0.639153 -19.7068 -0.639153 -4144.15 60.3777 -19.7068 60.3777 -3548.89 GPRESSURE: 3224 -4106 -4.35632 -17.2575 -3.27875 -4143.23 59.6421 -17.7751 55.0028 -3549.67 ENERGY: 3224 3152.1140 4019.8112 5597.1243 12.3421 -109414.7279 4829.7845 0.0000 0.0000 0.0000 -91803.5517 0.0000 -91803.5517 -91803.5517 0.0000 -3933.8650 -3932.9657 373612.4489 -3933.8650 -3932.9657 LINE MINIMIZER BRACKET: DX 0.000186988 7.36262e-05 DU -0.071209 0.0205853 DUDX -818.628 -26.0865 286.655 PRESSURE: 3225 -4108.04 -0.918575 -19.6159 -0.918575 -4144.2 60.4825 -19.6159 60.4825 -3548.85 GPRESSURE: 3225 -4106 -4.48052 -17.1624 -3.37181 -4143.37 59.7173 -17.6915 55.1953 -3549.73 ENERGY: 3225 3151.9400 4019.5293 5597.1241 12.3295 -109414.1337 4829.6372 0.0000 0.0000 0.0000 -91803.5735 0.0000 -91803.5735 -91803.5735 0.0000 -3933.6983 -3933.0298 373612.4489 -3933.6983 -3933.0298 LINE MINIMIZER BRACKET: DX 7.36262e-06 6.62636e-05 DU -0.00119268 0.021778 DUDX -26.0865 5.19292 286.655 PRESSURE: 3226 -4108.04 -0.921287 -19.6146 -0.921287 -4144.2 60.4836 -19.6146 60.4836 -3548.85 GPRESSURE: 3226 -4106 -4.48156 -17.1611 -3.37272 -4143.37 59.718 -17.6901 55.1973 -3549.73 ENERGY: 3226 3151.9382 4019.5262 5597.1241 12.3293 -109414.1274 4829.6355 0.0000 0.0000 0.0000 -91803.5740 0.0000 -91803.5740 -91803.5740 0.0000 -3933.6969 -3933.0309 373612.4489 -3933.6969 -3933.0309 LINE MINIMIZER BRACKET: DX 6.62636e-06 7.36262e-07 DU -0.00166566 0.000472979 DUDX -26.0865 2.05684 5.19292 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5474.24 TO 5.47424 PRESSURE: 3227 -4031.65 -16.0441 -15.3292 -16.0441 -4165.34 58.4924 -15.3292 58.4924 -3560.74 GPRESSURE: 3227 -4064.57 -11.6619 -20.3816 -6.37562 -4173.04 67.422 -22.3602 67.845 -3561.26 ENERGY: 3227 3184.6518 4015.5946 5597.7015 12.4304 -109404.3533 4828.6324 0.0000 0.0000 0.0000 -91765.3427 0.0000 -91765.3427 -91765.3427 0.0000 -3919.2411 -3932.9567 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-3931.9866 373612.4489 -3928.0685 -3931.9866 PRESSURE: 3230 -4101.33 -6.77564 -16.8674 -6.77564 -4138.8 58.1645 -16.8674 58.1645 -3539.7 GPRESSURE: 3230 -4108.5 -6.73129 -16.8554 -4.81314 -4141.5 59.684 -17.161 57.2224 -3544.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3230 3151.4247 4014.1374 5597.1483 12.1656 -109412.1563 4828.9035 0.0000 0.0000 0.0000 -91808.3768 0.0000 -91808.3768 -91808.3768 0.0000 -3926.6114 -3931.5950 373612.4489 -3926.6114 -3931.5950 PRESSURE: 3231 -4110.66 -9.74333 -14.8257 -9.74333 -4131.46 56.1077 -14.8257 56.1077 -3530.46 GPRESSURE: 3231 -4119.35 -7.58323 -15.8833 -5.61005 -4134.88 58.1508 -15.6976 56.8415 -3538.4 ENERGY: 3231 3154.5577 4012.1815 5597.2144 12.2031 -109411.9214 4828.6760 0.0000 0.0000 0.0000 -91807.0887 0.0000 -91807.0887 -91807.0887 0.0000 -3924.1970 -3930.8760 373612.4489 -3924.1970 -3930.8760 LINE MINIMIZER BRACKET: DX 0.000566541 0.00113308 DU -0.890622 1.28815 DUDX -2388.2 -641.163 2850.67 PRESSURE: 3232 -4102.96 -7.31318 -16.5163 -7.31318 -4137.42 57.7892 -16.5163 57.7892 -3537.96 GPRESSURE: 3232 -4110.45 -6.88892 -16.6972 -4.96084 -4140.29 59.4031 -16.9148 57.1473 -3543.61 ENERGY: 3232 3151.8068 4013.7007 5597.1549 12.1639 -109412.1131 4828.8509 0.0000 0.0000 0.0000 -91808.4358 0.0000 -91808.4358 -91808.4358 0.0000 -3926.1153 -3931.4480 373612.4489 -3926.1153 -3931.4480 LINE MINIMIZER BRACKET: DX 0.000204298 0.000928784 DU -0.0590051 1.34715 DUDX -641.163 -11.3627 2850.67 PRESSURE: 3233 -4103.7 -7.56748 -16.3477 -7.56748 -4136.81 57.6196 -16.3477 57.6196 -3537.19 GPRESSURE: 3233 -4111.32 -6.96991 -16.6165 -5.03757 -4139.75 59.2762 -16.7939 57.1153 -3543.08 ENERGY: 3233 3152.0071 4013.5145 5597.1586 12.1643 -109412.0924 4828.8287 0.0000 0.0000 0.0000 -91808.4192 0.0000 -91808.4192 -91808.4192 0.0000 -3925.8974 -3931.3828 373612.4489 -3925.8974 -3931.3828 LINE MINIMIZER BRACKET: DX 0.000204298 9.28784e-05 DU -0.0590051 0.0166901 DUDX -641.163 -11.3627 274.933 PRESSURE: 3234 -4103.04 -7.3369 -16.4989 -7.3369 -4137.36 57.7717 -16.4989 57.7717 -3537.89 GPRESSURE: 3234 -4110.54 -6.89532 -16.6885 -4.96689 -4140.24 59.3899 -16.9022 57.1435 -3543.55 ENERGY: 3234 3151.8261 4013.6818 5597.1552 12.1639 -109412.1121 4828.8487 0.0000 0.0000 0.0000 -91808.4365 0.0000 -91808.4365 -91808.4365 0.0000 -3926.0944 -3931.4425 373612.4489 -3926.0944 -3931.4425 LINE MINIMIZER BRACKET: DX 9.28784e-06 8.35906e-05 DU -0.000616675 0.0173067 DUDX -11.3627 17.2681 274.933 PRESSURE: 3235 -4103.03 -7.33439 -16.5006 -7.33439 -4137.37 57.7735 -16.5006 57.7735 -3537.89 GPRESSURE: 3235 -4110.53 -6.89458 -16.6894 -4.96622 -4140.24 59.3912 -16.9035 57.1439 -3543.56 ENERGY: 3235 3151.8241 4013.6837 5597.1552 12.1639 -109412.1123 4828.8489 0.0000 0.0000 0.0000 -91808.4365 0.0000 -91808.4365 -91808.4365 0.0000 -3926.0966 -3931.4432 373612.4489 -3926.0966 -3931.4432 LINE MINIMIZER BRACKET: DX 8.32935e-06 9.58496e-07 DU -0.000641666 2.49911e-05 DUDX -11.3627 14.3133 17.2681 PRESSURE: 3236 -4103.02 -7.33221 -16.5021 -7.33221 -4137.37 57.775 -16.5021 57.775 -3537.9 GPRESSURE: 3236 -4110.52 -6.89398 -16.6901 -4.96562 -4140.25 59.3923 -16.9046 57.1441 -3543.56 ENERGY: 3236 3151.8224 4013.6854 5597.1552 12.1639 -109412.1124 4828.8491 0.0000 0.0000 0.0000 -91808.4365 0.0000 -91808.4365 -91808.4365 0.0000 -3926.0985 -3931.4437 373612.4489 -3926.0985 -3931.4437 LINE MINIMIZER BRACKET: DX 7.49641e-06 8.32935e-07 DU -0.000648908 7.24215e-06 DUDX -11.3627 11.7459 14.3133 PRESSURE: 3237 -4103.02 -7.33025 -16.5035 -7.33025 -4137.38 57.7763 -16.5035 57.7763 -3537.91 GPRESSURE: 3237 -4110.51 -6.89342 -16.6908 -4.96511 -4140.25 59.3933 -16.9055 57.1444 -3543.57 ENERGY: 3237 3151.8208 4013.6870 5597.1551 12.1639 -109412.1125 4828.8493 0.0000 0.0000 0.0000 -91808.4365 0.0000 -91808.4365 -91808.4365 0.0000 -3926.1003 -3931.4442 373612.4489 -3926.1003 -3931.4442 LINE MINIMIZER BRACKET: DX 7.49641e-07 8.32935e-07 DU -2.12296e-06 7.24215e-06 DUDX 9.4352 11.7459 14.3133 PRESSURE: 3238 -4103.02 -7.33221 -16.5021 -7.33221 -4137.37 57.775 -16.5021 57.775 -3537.9 GPRESSURE: 3238 -4110.52 -6.89398 -16.6901 -4.96562 -4140.25 59.3923 -16.9046 57.1441 -3543.56 ENERGY: 3238 3151.8224 4013.6854 5597.1552 12.1639 -109412.1124 4828.8491 0.0000 0.0000 0.0000 -91808.4365 0.0000 -91808.4365 -91808.4365 0.0000 -3926.0985 -3931.4437 373612.4489 -3926.0985 -3931.4437 LINE MINIMIZER REDUCING GRADIENT FROM 5996.92 TO 5.99692 PRESSURE: 3239 -4102.87 -7.3614 -17.2409 -7.3614 -4140.32 58.9366 -17.2409 58.9366 -3543.42 GPRESSURE: 3239 -4106.85 -7.61876 -17.1694 -5.78104 -4141.24 59.7399 -17.4413 58.2048 -3545.35 ENERGY: 3239 3152.1826 4012.7392 5597.1672 12.1499 -109413.5648 4828.9573 0.0000 0.0000 0.0000 -91810.3686 0.0000 -91810.3686 -91810.3686 0.0000 -3928.8734 -3931.1457 373612.4489 -3928.8734 -3931.1457 PRESSURE: 3240 -4102.96 -7.36814 -17.9773 -7.36814 -4143.51 60.1216 -17.9773 60.1216 -3549.09 GPRESSURE: 3240 -4103.2 -8.3263 -17.6524 -6.57424 -4142.28 60.1113 -17.9813 59.2914 -3547.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240 3153.1460 4012.0190 5597.1910 12.1472 -109415.0000 4829.1250 0.0000 0.0000 0.0000 -91811.3719 0.0000 -91811.3719 -91811.3719 0.0000 -3931.8559 -3930.8456 373612.4489 -3931.8559 -3930.8456 PRESSURE: 3241 -4104.05 -7.43789 -19.3815 -7.43789 -4150.61 62.4577 -19.3815 62.4577 -3561.19 GPRESSURE: 3241 -4096.17 -9.81007 -18.5604 -8.21945 -4144.48 60.8162 -19.0156 61.43 -3550.58 ENERGY: 3241 3156.8837 4011.2569 5597.2737 12.1764 -109417.9859 4829.6377 0.0000 0.0000 0.0000 -91810.7576 0.0000 -91810.7576 -91810.7576 0.0000 -3938.6175 -3930.4131 373612.4489 -3938.6175 -3930.4131 LINE MINIMIZER BRACKET: DX 0.000403201 0.000806402 DU -1.0033 0.614313 DUDX -3733.94 -1470.3 3059.61 PRESSURE: 3242 -4103.22 -7.3945 -18.4594 -7.3945 -4145.74 60.891 -18.4594 60.891 -3553.02 GPRESSURE: 3242 -4100.87 -8.81668 -17.9691 -7.11906 -4142.99 60.3428 -18.3388 59.9946 -3548.26 ENERGY: 3242 3154.1102 4011.6680 5597.2130 12.1518 -109415.9924 4829.2678 0.0000 0.0000 0.0000 -91811.5815 0.0000 -91811.5815 -91811.5815 0.0000 -3933.9924 -3930.7054 373612.4489 -3933.9924 -3930.7054 LINE MINIMIZER BRACKET: DX 0.000265592 0.00054081 DU -0.209596 0.823909 DUDX -1470.3 21.122 3059.61 PRESSURE: 3243 -4103.19 -7.39105 -18.4146 -7.39105 -4145.51 60.8136 -18.4146 60.8136 -3552.63 GPRESSURE: 3243 -4101.11 -8.7665 -17.9405 -7.06369 -4142.91 60.3194 -18.3063 59.9235 -3548.14 ENERGY: 3243 3154.0020 4011.6987 5597.2106 12.1511 -109415.8938 4829.2524 0.0000 0.0000 0.0000 -91811.5790 0.0000 -91811.5790 -91811.5790 0.0000 -3933.7749 -3930.7197 373612.4489 -3933.7749 -3930.7197 LINE MINIMIZER BRACKET: DX 2.65592e-05 0.00054081 DU -0.00252775 0.823909 DUDX -128.02 21.122 3059.61 PRESSURE: 3244 -4103.21 -7.39473 -18.455 -7.39473 -4145.72 60.8832 -18.455 60.8832 -3552.98 GPRESSURE: 3244 -4100.9 -8.81236 -17.9663 -7.11413 -4142.98 60.3403 -18.3356 59.9874 -3548.24 ENERGY: 3244 3154.0993 4011.6711 5597.2128 12.1517 -109415.9830 4829.2663 0.0000 0.0000 0.0000 -91811.5819 0.0000 -91811.5819 -91811.5819 0.0000 -3933.9711 -3930.7073 373612.4489 -3933.9711 -3930.7073 LINE MINIMIZER BRACKET: DX 2.39033e-05 2.65592e-06 DU -0.00296409 0.000436346 DUDX -128.02 6.20467 21.122 PRESSURE: 3245 -4103.21 -7.39596 -18.4501 -7.39596 -4145.7 60.8759 -18.4501 60.8759 -3552.94 GPRESSURE: 3245 -4100.92 -8.80918 -17.9629 -7.11067 -4142.97 60.3378 -18.3319 59.9807 -3548.23 ENERGY: 3245 3154.0895 4011.6738 5597.2125 12.1516 -109415.9731 4829.2649 0.0000 0.0000 0.0000 -91811.5807 0.0000 -91811.5807 -91811.5807 0.0000 -3933.9503 -3930.7076 373612.4489 -3933.9503 -3930.7076 LINE MINIMIZER BRACKET: DX 2.39033e-06 2.65592e-06 DU -0.00117256 0.000436346 DUDX -7.22008 6.20467 21.122 PRESSURE: 3246 -4103.21 -7.3947 -18.4546 -7.3947 -4145.72 60.8825 -18.4546 60.8825 -3552.98 GPRESSURE: 3246 -4100.9 -8.8119 -17.966 -7.11366 -4142.98 60.3401 -18.3353 59.9868 -3548.24 ENERGY: 3246 3154.0983 4011.6713 5597.2127 12.1517 -109415.9821 4829.2661 0.0000 0.0000 0.0000 -91811.5819 0.0000 -91811.5819 -91811.5819 0.0000 -3933.9691 -3930.7075 373612.4489 -3933.9691 -3930.7075 LINE MINIMIZER BRACKET: DX 2.39033e-07 2.65592e-06 DU -1.2306e-05 0.000436346 DUDX 4.86228 6.20467 21.122 PRESSURE: 3247 -4103.21 -7.39473 -18.455 -7.39473 -4145.72 60.8832 -18.455 60.8832 -3552.98 GPRESSURE: 3247 -4100.9 -8.81236 -17.9663 -7.11413 -4142.98 60.3403 -18.3356 59.9874 -3548.24 ENERGY: 3247 3154.0993 4011.6711 5597.2128 12.1517 -109415.9830 4829.2663 0.0000 0.0000 0.0000 -91811.5819 0.0000 -91811.5819 -91811.5819 0.0000 -3933.9711 -3930.7073 373612.4489 -3933.9711 -3930.7073 LINE MINIMIZER REDUCING GRADIENT FROM 6021.02 TO 6.02102 PRESSURE: 3248 -4109.23 -7.12138 -19.1959 -7.12138 -4148.38 59.8698 -19.1959 59.8698 -3556.01 GPRESSURE: 3248 -4104.31 -8.98491 -18.3072 -7.35588 -4143.08 58.9881 -19.0041 58.9348 -3547.28 ENERGY: 3248 3154.7609 4011.1472 5597.2115 12.1190 -109418.3472 4829.4552 0.0000 0.0000 0.0000 -91813.6533 0.0000 -91813.6533 -91813.6533 0.0000 -3937.8693 -3931.5596 373612.4489 -3937.8693 -3931.5596 PRESSURE: 3249 -4115.44 -6.8533 -19.9373 -6.8533 -4151.23 58.8148 -19.9373 58.8148 -3559.34 GPRESSURE: 3249 -4107.69 -9.1607 -18.6508 -7.59956 -4143.16 57.5952 -19.6756 57.8425 -3546.38 ENERGY: 3249 3155.8902 4010.7874 5597.2181 12.0966 -109420.7192 4829.7100 0.0000 0.0000 0.0000 -91815.0169 0.0000 -91815.0169 -91815.0169 0.0000 -3942.0005 -3932.4096 373612.4489 -3942.0005 -3932.4096 PRESSURE: 3250 -4128.49 -6.27088 -21.3584 -6.27088 -4157.65 56.6698 -21.3584 56.6698 -3566.66 GPRESSURE: 3250 -4114.35 -9.46152 -19.2891 -8.03336 -4143.35 54.7745 -20.973 55.6293 -3544.52 TIMING: 3250 CPU: 528.801, 0.157838/step Wall: 528.801, 0.157838/step, 0.0328829 hours remaining, 2588.597656 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 3159.5537 4010.5601 5597.2543 12.0828 -109425.4569 4830.4155 0.0000 0.0000 0.0000 -91815.5904 0.0000 -91815.5904 -91815.5904 0.0000 -3950.9329 -3934.0740 373612.4489 -3950.9329 -3934.0740 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 -4157.31 -5.19342 -24.1194 -5.19342 -4173.1 52.3412 -24.1194 52.3412 -3584.32 GPRESSURE: 3251 -4127.49 -10.136 -20.5393 -8.94271 -4143.64 49.1166 -23.5383 51.1854 -3540.92 ENERGY: 3251 3172.5144 4012.0810 5597.4192 12.1799 -109434.9956 4832.6008 0.0000 0.0000 0.0000 -91808.2004 0.0000 -91808.2004 -91808.2004 0.0000 -3971.5779 -3937.3521 373612.4489 -3971.5779 -3937.3521 LINE MINIMIZER BRACKET: DX 0.000799878 0.00159976 DU -0.573533 7.39 DUDX -2457.17 1108.84 8257.41 PRESSURE: 3252 -4124.43 -6.43977 -20.9279 -6.43977 -4155.6 57.3402 -20.9279 57.3402 -3564.34 GPRESSURE: 3252 -4112.33 -9.36234 -19.0932 -7.89454 -4143.29 55.6491 -20.5787 56.3199 -3545.09 ENERGY: 3252 3158.2432 4010.5596 5597.2400 12.0826 -109424.0163 4830.1738 0.0000 0.0000 0.0000 -91815.7170 0.0000 -91815.7170 -91815.7170 0.0000 -3948.1232 -3933.5708 373612.4489 -3948.1232 -3933.5708 LINE MINIMIZER BRACKET: DX 0.000556997 0.000242881 DU -0.700179 0.126647 DUDX -2457.17 25.6083 1108.84 PRESSURE: 3253 -4123.51 -6.49287 -20.8232 -6.49287 -4155.13 57.4808 -20.8232 57.4808 -3563.81 GPRESSURE: 3253 -4111.87 -9.35507 -19.0432 -7.87746 -4143.27 55.8367 -20.4825 56.4654 -3545.21 ENERGY: 3253 3157.9670 4010.5681 5597.2371 12.0831 -109423.6809 4830.1217 0.0000 0.0000 0.0000 -91815.7038 0.0000 -91815.7038 -91815.7038 0.0000 -3947.4853 -3933.4498 373612.4489 -3947.4853 -3933.4498 LINE MINIMIZER BRACKET: DX 5.56997e-05 0.000242881 DU -0.0132543 0.126647 DUDX -222.766 25.6083 1108.84 PRESSURE: 3254 -4124.34 -6.44303 -20.915 -6.44303 -4155.56 57.3562 -20.915 57.3562 -3564.3 GPRESSURE: 3254 -4112.29 -9.3597 -19.0858 -7.89071 -4143.29 55.6698 -20.5663 56.3367 -3545.11 ENERGY: 3254 3158.2151 4010.5603 5597.2397 12.0827 -109423.9869 4830.1685 0.0000 0.0000 0.0000 -91815.7205 0.0000 -91815.7205 -91815.7205 0.0000 -3948.0635 -3933.5632 373612.4489 -3948.0635 -3933.5632 LINE MINIMIZER BRACKET: DX 5.01297e-05 5.56997e-06 DU -0.0167506 0.00349629 DUDX -222.766 0.771954 25.6083 LINE MINIMIZER REDUCING GRADIENT FROM 7664.34 TO 7.66434 PRESSURE: 3255 -4120.02 -7.62212 -17.4917 -7.62212 -4155.24 56.6876 -17.4917 56.6876 -3554.43 GPRESSURE: 3255 -4110.51 -7.2086 -16.8389 -6.78055 -4144.92 54.9437 -17.6793 55.3661 -3540.97 ENERGY: 3255 3157.1518 4009.7906 5597.1989 12.0758 -109426.3249 4830.7931 0.0000 0.0000 0.0000 -91819.3148 0.0000 -91819.3148 -91819.3148 0.0000 -3943.2332 -3932.1354 373612.4489 -3943.2332 -3932.1354 PRESSURE: 3256 -4116.57 -8.80791 -14.0246 -8.80791 -4156.01 55.9984 -14.0246 55.9984 -3545.64 GPRESSURE: 3256 -4108.49 -5.07375 -14.5741 -5.68245 -4146.52 54.2004 -14.7807 54.3731 -3536.74 ENERGY: 3256 3158.2644 4009.6534 5597.2088 12.1501 -109428.6117 4831.7325 0.0000 0.0000 0.0000 -91819.6025 0.0000 -91819.6025 -91819.6025 0.0000 -3939.4045 -3930.5796 373612.4489 -3939.4045 -3930.5796 PRESSURE: 3257 -4113.1 -11.0236 -6.89757 -11.0236 -4160.71 54.4657 -6.89757 54.4657 -3531.16 GPRESSURE: 3257 -4104.57 -0.674231 -9.9283 -3.33117 -4149.53 52.5576 -8.87587 52.2399 -3527.88 ENERGY: 3257 3167.0120 4011.2755 5597.3760 12.5404 -109433.2514 4834.5418 0.0000 0.0000 0.0000 -91810.5057 0.0000 -91810.5057 -91810.5057 0.0000 -3934.9913 -3927.3262 373612.4489 -3934.9913 -3927.3262 LINE MINIMIZER BRACKET: DX 0.000670436 0.00134087 DU -0.28778 9.09688 DUDX -2827.45 1996.82 11625 PRESSURE: 3258 -4117.85 -8.33692 -15.4618 -8.33692 -4155.53 56.2972 -15.4618 56.2972 -3549.15 GPRESSURE: 3258 -4109.32 -5.97019 -15.5127 -6.15027 -4145.83 54.5205 -15.9809 54.7962 -3538.51 ENERGY: 3258 3157.5432 4009.6333 5597.1986 12.1097 -109427.6628 4831.3080 0.0000 0.0000 0.0000 -91819.8699 0.0000 -91819.8699 -91819.8699 0.0000 -3940.8441 -3931.2198 373612.4489 -3940.8441 -3931.2198 LINE MINIMIZER BRACKET: DX 0.000394528 0.000275908 DU -0.555157 0.267377 DUDX -2827.45 12.5782 1996.82 PRESSURE: 3259 -4118.05 -8.26926 -15.6597 -8.26926 -4155.49 56.3315 -15.6597 56.3315 -3549.65 GPRESSURE: 3259 -4109.43 -6.09737 -15.6397 -6.21723 -4145.75 54.558 -16.1447 54.8478 -3538.75 ENERGY: 3259 3157.4701 4009.6392 5597.1979 12.1051 -109427.5246 4831.2517 0.0000 0.0000 0.0000 -91819.8607 0.0000 -91819.8607 -91819.8607 0.0000 -3941.0621 -3931.3084 373612.4489 -3941.0621 -3931.3084 LDB: ============= START OF LOAD BALANCING ============== 557.806 LDB: ============== END OF LOAD BALANCING =============== 557.806 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 557.807 LINE MINIMIZER BRACKET: DX 3.94528e-05 0.000275908 DU -0.00924499 0.267377 DUDX -271.276 12.5782 1996.82 PRESSURE: 3260 -4117.87 -8.32979 -15.48 -8.32979 -4155.53 56.3056 -15.48 56.3056 -3549.2 GPRESSURE: 3260 -4109.33 -5.98255 -15.5238 -6.15646 -4145.82 54.5293 -15.9959 54.8063 -3538.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3260 3157.5355 4009.6338 5597.1986 12.1092 -109427.6481 4831.3023 0.0000 0.0000 0.0000 -91819.8686 0.0000 -91819.8686 -91819.8686 0.0000 -3940.8648 -3931.2277 373612.4489 -3940.8648 -3931.2277 LINE MINIMIZER BRACKET: DX 3.94528e-06 0.000275908 DU -0.00133718 0.267377 DUDX -15.8089 12.5782 1996.82 PRESSURE: 3261 -4117.85 -8.33459 -15.4622 -8.33459 -4155.53 56.3008 -15.4622 56.3008 -3549.15 GPRESSURE: 3261 -4109.32 -5.96979 -15.5125 -6.14932 -4145.83 54.5241 -15.9811 54.8 -3538.51 ENERGY: 3261 3157.5424 4009.6334 5597.1986 12.1097 -109427.6591 4831.3075 0.0000 0.0000 0.0000 -91819.8676 0.0000 -91819.8676 -91819.8676 0.0000 -3940.8439 -3931.2183 373612.4489 -3940.8439 -3931.2183 LINE MINIMIZER BRACKET: DX 3.94528e-07 0.000275908 DU -0.00235335 0.267377 DUDX 9.73552 12.5782 1996.82 PRESSURE: 3262 -4117.85 -8.33692 -15.4618 -8.33692 -4155.53 56.2972 -15.4618 56.2972 -3549.15 GPRESSURE: 3262 -4109.32 -5.97019 -15.5127 -6.15027 -4145.83 54.5205 -15.9809 54.7962 -3538.51 ENERGY: 3262 3157.5432 4009.6333 5597.1986 12.1097 -109427.6628 4831.3080 0.0000 0.0000 0.0000 -91819.8699 0.0000 -91819.8699 -91819.8699 0.0000 -3940.8441 -3931.2198 373612.4489 -3940.8441 -3931.2198 LINE MINIMIZER REDUCING GRADIENT FROM 5984.92 TO 5.98492 PRESSURE: 3263 -4112.72 -10.4379 -13.5294 -10.4379 -4146.09 57.5842 -13.5294 57.5842 -3556.08 GPRESSURE: 3263 -4110.35 -6.40409 -14.6493 -7.96008 -4142.36 54.4429 -13.9959 54.4694 -3549.02 ENERGY: 3263 3154.2050 4010.2956 5597.1140 12.1390 -109429.0514 4832.4368 0.0000 0.0000 0.0000 -91822.8609 0.0000 -91822.8609 -91822.8609 0.0000 -3938.2964 -3933.9092 373612.4489 -3938.2964 -3933.9092 PRESSURE: 3264 -4108.36 -12.4622 -11.5119 -12.4622 -4137.41 58.8265 -11.5119 58.8265 -3563.88 GPRESSURE: 3264 -4111.34 -6.78876 -13.7328 -9.71143 -4138.87 54.312 -11.9627 54.0829 -3559.59 ENERGY: 3264 3152.8651 4011.5372 5597.0594 12.2018 -109430.4346 4833.7867 0.0000 0.0000 0.0000 -91822.9844 0.0000 -91822.9844 -91822.9844 0.0000 -3936.5492 -3936.5995 373612.4489 -3936.5492 -3936.5995 PRESSURE: 3265 -4101.99 -16.1856 -7.34222 -16.1856 -4122.6 61.3002 -7.34222 61.3002 -3582.01 GPRESSURE: 3265 -4113.23 -7.30153 -11.8601 -12.9348 -4132.11 54.0069 -7.85815 53.2539 -3580.84 ENERGY: 3265 3156.1776 4015.7525 5597.0404 12.4289 -109433.2530 4837.1414 0.0000 0.0000 0.0000 -91814.7123 0.0000 -91814.7123 -91814.7123 0.0000 -3935.5339 -3942.0595 373612.4489 -3935.5339 -3942.0595 LINE MINIMIZER BRACKET: DX 0.000730029 0.00146006 DU -0.123505 8.27214 DUDX -2097.18 1784.11 9535.28 PRESSURE: 3266 -4110.24 -11.5577 -12.4562 -11.5577 -4141.25 58.2577 -12.4562 58.2577 -3560.21 GPRESSURE: 3266 -4110.88 -6.6291 -14.1692 -8.92813 -4140.44 54.3727 -12.9091 54.2617 -3554.75 ENERGY: 3266 3153.2292 4010.8984 5597.0806 12.1690 -109429.7907 4833.1429 0.0000 0.0000 0.0000 -91823.2707 0.0000 -91823.2707 -91823.2707 0.0000 -3937.2344 -3935.3578 373612.4489 -3937.2344 -3935.3578 LINE MINIMIZER BRACKET: DX 0.000396629 0.0003334 DU -0.409738 0.286233 DUDX -2097.18 12.1668 1784.11 PRESSURE: 3267 -4110.48 -11.4508 -12.5594 -11.4508 -4141.72 58.1886 -12.5594 58.1886 -3559.78 GPRESSURE: 3267 -4110.83 -6.61131 -14.213 -8.83631 -4140.63 54.3779 -13.0126 54.2813 -3554.18 ENERGY: 3267 3153.3002 4010.8304 5597.0836 12.1655 -109429.7145 4833.0694 0.0000 0.0000 0.0000 -91823.2654 0.0000 -91823.2654 -91823.2654 0.0000 -3937.3276 -3935.2106 373612.4489 -3937.3276 -3935.2106 LINE MINIMIZER BRACKET: DX 3.96629e-05 0.0003334 DU -0.00522299 0.286233 DUDX -198.68 12.1668 1784.11 PRESSURE: 3268 -4110.27 -11.5462 -12.4672 -11.5462 -4141.3 58.2511 -12.4672 58.2511 -3560.17 GPRESSURE: 3268 -4110.87 -6.62658 -14.1742 -8.91816 -4140.46 54.3738 -12.9201 54.264 -3554.7 ENERGY: 3268 3153.2360 4010.8915 5597.0809 12.1686 -109429.7844 4833.1355 0.0000 0.0000 0.0000 -91823.2718 0.0000 -91823.2718 -91823.2718 0.0000 -3937.2450 -3935.3443 373612.4489 -3937.2450 -3935.3443 LINE MINIMIZER BRACKET: DX 3.56966e-05 3.96629e-06 DU -0.00640774 0.00118475 DUDX -198.68 -8.91474 12.1668 PRESSURE: 3269 -4110.27 -11.5473 -12.4661 -11.5473 -4141.3 58.2518 -12.4661 58.2518 -3560.17 GPRESSURE: 3269 -4110.88 -6.62678 -14.1737 -8.91909 -4140.46 54.3737 -12.919 54.2637 -3554.7 ENERGY: 3269 3153.2353 4010.8922 5597.0809 12.1686 -109429.7851 4833.1363 0.0000 0.0000 0.0000 -91823.2718 0.0000 -91823.2718 -91823.2718 0.0000 -3937.2440 -3935.3458 373612.4489 -3937.2440 -3935.3458 LINE MINIMIZER BRACKET: DX 3.56966e-05 3.96629e-07 DU -0.00640774 2.93638e-05 DUDX -198.68 -8.91474 -6.80607 PRESSURE: 3270 -4110.27 -11.5462 -12.4672 -11.5462 -4141.3 58.2511 -12.4672 58.2511 -3560.17 GPRESSURE: 3270 -4110.87 -6.62658 -14.1742 -8.91816 -4140.46 54.3738 -12.9201 54.264 -3554.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3270 3153.2360 4010.8915 5597.0809 12.1686 -109429.7844 4833.1355 0.0000 0.0000 0.0000 -91823.2718 0.0000 -91823.2718 -91823.2718 0.0000 -3937.2450 -3935.3443 373612.4489 -3937.2450 -3935.3443 LINE MINIMIZER REDUCING GRADIENT FROM 6197.97 TO 6.19797 PRESSURE: 3271 -4110.74 -8.0262 -12.9648 -8.0262 -4138.26 55.8596 -12.9648 55.8596 -3548.58 GPRESSURE: 3271 -4111.27 -4.00762 -14.2963 -7.20525 -4139.7 52.9974 -12.4191 52.999 -3546.2 ENERGY: 3271 3152.5779 4012.4456 5596.8866 12.1234 -109434.2420 4834.0788 0.0000 0.0000 0.0000 -91826.1297 0.0000 -91826.1297 -91826.1297 0.0000 -3932.5251 -3932.3903 373612.4489 -3932.5251 -3932.3903 PRESSURE: 3272 -4111.93 -4.4416 -13.4423 -4.4416 -4135.96 53.4535 -13.4423 53.4535 -3537.71 GPRESSURE: 3272 -4111.69 -1.35461 -14.4216 -5.44805 -4138.98 51.6149 -11.9179 51.7248 -3537.71 ENERGY: 3272 3153.5715 4014.5702 5596.7279 12.1239 -109438.7230 4835.2054 0.0000 0.0000 0.0000 -91826.5241 0.0000 -91826.5241 -91826.5241 0.0000 -3928.5358 -3929.4629 373612.4489 -3928.5358 -3929.4629 PRESSURE: 3273 -4116.3 2.98666 -14.3938 2.98666 -4133.56 48.5872 -14.3938 48.5872 -3518.27 GPRESSURE: 3273 -4112.48 4.13479 -14.7364 -1.73621 -4137.66 48.8085 -10.9659 49.1347 -3520.82 ENERGY: 3273 3160.5290 4020.5226 5596.5184 12.2597 -109447.7065 4838.0017 0.0000 0.0000 0.0000 -91819.8751 0.0000 -91819.8751 -91819.8751 0.0000 -3922.7060 -3923.6512 373612.4489 -3922.7060 -3923.6512 LINE MINIMIZER BRACKET: DX 0.000661779 0.00132356 DU -0.394391 6.64901 DUDX -2477.24 1242.53 8684.53 PRESSURE: 3274 -4111.45 -5.64806 -13.2725 -5.64806 -4136.67 54.2673 -13.2725 54.2673 -3541.32 GPRESSURE: 3274 -4111.55 -2.24425 -14.3676 -6.03448 -4139.23 52.0826 -12.0761 52.1558 -3540.6 ENERGY: 3274 3153.0507 4013.7886 5596.7776 12.1187 -109437.2156 4834.8043 0.0000 0.0000 0.0000 -91826.6758 0.0000 -91826.6758 -91826.6758 0.0000 -3929.8118 -3930.4579 373612.4489 -3929.8118 -3930.4579 LINE MINIMIZER BRACKET: DX 0.000438149 0.000223629 DU -0.546094 0.151703 DUDX -2477.24 -14.4418 1242.53 PRESSURE: 3275 -4111.51 -5.52896 -13.2947 -5.52896 -4136.6 54.1882 -13.2947 54.1882 -3540.97 GPRESSURE: 3275 -4111.57 -2.15591 -14.378 -5.97698 -4139.21 52.0376 -12.0657 52.115 -3540.33 ENERGY: 3275 3153.0943 4013.8638 5596.7724 12.1189 -109437.3768 4834.8435 0.0000 0.0000 0.0000 -91826.6839 0.0000 -91826.6839 -91826.6839 0.0000 -3929.6915 -3930.3690 373612.4489 -3929.6915 -3930.3690 LINE MINIMIZER BRACKET: DX 2.23629e-05 0.000201266 DU -0.00811569 0.159818 DUDX -14.4418 111.248 1242.53 PRESSURE: 3276 -4111.5 -5.54163 -13.2945 -5.54163 -4136.61 54.1967 -13.2945 54.1967 -3541.01 GPRESSURE: 3276 -4111.57 -2.16509 -14.3793 -5.9827 -4139.21 52.0421 -12.0694 52.1192 -3540.36 ENERGY: 3276 3153.0891 4013.8550 5596.7730 12.1189 -109437.3596 4834.8389 0.0000 0.0000 0.0000 -91826.6847 0.0000 -91826.6847 -91826.6847 0.0000 -3929.7072 -3930.3810 373612.4489 -3929.7072 -3930.3810 LINE MINIMIZER BRACKET: DX 1.97395e-05 2.62343e-06 DU -0.00894232 0.00082663 DUDX -14.4418 96.5058 111.248 PRESSURE: 3277 -4111.5 -5.55551 -13.2925 -5.55551 -4136.61 54.2045 -13.2925 54.2045 -3541.05 GPRESSURE: 3277 -4111.57 -2.17614 -14.3784 -5.99096 -4139.21 52.047 -12.0702 52.1236 -3540.39 ENERGY: 3277 3153.0852 4013.8483 5596.7735 12.1189 -109437.3444 4834.8354 0.0000 0.0000 0.0000 -91826.6831 0.0000 -91826.6831 -91826.6831 0.0000 -3929.7168 -3930.3879 373612.4489 -3929.7168 -3930.3879 LINE MINIMIZER BRACKET: DX 1.97395e-06 2.62343e-06 DU -0.00160093 0.00082663 DUDX 85.4165 96.5058 111.248 PRESSURE: 3278 -4111.5 -5.54163 -13.2945 -5.54163 -4136.61 54.1967 -13.2945 54.1967 -3541.01 GPRESSURE: 3278 -4111.57 -2.16509 -14.3793 -5.9827 -4139.21 52.0421 -12.0694 52.1192 -3540.36 ENERGY: 3278 3153.0891 4013.8550 5596.7730 12.1189 -109437.3596 4834.8389 0.0000 0.0000 0.0000 -91826.6847 0.0000 -91826.6847 -91826.6847 0.0000 -3929.7072 -3930.3810 373612.4489 -3929.7072 -3930.3810 LINE MINIMIZER REDUCING GRADIENT FROM 5901.56 TO 5.90156 PRESSURE: 3279 -4112.34 -4.76284 -12.1299 -4.76284 -4135.79 53.2599 -12.1299 53.2599 -3544.4 GPRESSURE: 3279 -4109.37 -3.0325 -13.1758 -6.54104 -4137.22 53.2281 -11.7613 53.7626 -3543.99 ENERGY: 3279 3153.6658 4015.8219 5596.7046 12.1110 -109443.7473 4836.0688 0.0000 0.0000 0.0000 -91829.3753 0.0000 -91829.3753 -91829.3753 0.0000 -3930.8432 -3930.1928 373612.4489 -3930.8432 -3930.1928 LDB: ============= START OF LOAD BALANCING ============== 561.146 LDB: Largest compute 13 load 0.108046 is 3.9% of average load 2.739257 LDB: Average compute 0.011255 is 0.4% of average load 2.739257 LDB: TIME 561.149 LOAD: AVG 2.73926 MAX 2.96411 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 None MEM: 2588.41 MB LDB: TIME 561.152 LOAD: AVG 2.73926 MAX 2.96411 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2588.41 MB LDB: TIME 561.155 LOAD: AVG 2.73926 MAX 2.77333 PROXIES: TOTAL 89 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2588.41 MB LDB: ============== END OF LOAD BALANCING =============== 561.156 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 561.156 PRESSURE: 3280 -4113.87 -3.95644 -10.8817 -3.95644 -4135.67 52.2914 -10.8817 52.2914 -3548.5 GPRESSURE: 3280 -4107.22 -3.88646 -11.9117 -7.08082 -4135.29 54.3875 -11.3908 55.3786 -3547.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3280 3155.6178 4018.2842 5596.6720 12.1487 -109450.1862 4837.4533 0.0000 0.0000 0.0000 -91830.0102 0.0000 -91830.0102 -91830.0102 0.0000 -3932.6812 -3930.0574 373612.4489 -3932.6812 -3930.0574 PRESSURE: 3281 -4118.84 -2.24891 -8.1913 -2.24891 -4137.53 50.2152 -8.1913 50.2152 -3558.89 GPRESSURE: 3281 -4102.88 -5.53426 -9.25443 -8.09783 -4131.58 56.5834 -10.5088 58.4874 -3555.22 ENERGY: 3281 3163.6569 4024.6918 5596.7163 12.3610 -109463.1693 4840.6812 0.0000 0.0000 0.0000 -91825.0621 0.0000 -91825.0621 -91825.0621 0.0000 -3938.4179 -3929.8935 373612.4489 -3938.4179 -3929.8935 LINE MINIMIZER BRACKET: DX 0.000641747 0.00128349 DU -0.634862 4.9481 DUDX -2651.51 598.925 7104.32 PRESSURE: 3282 -4113.54 -4.13047 -11.1228 -4.13047 -4135.65 52.4774 -11.1228 52.4774 -3547.7 GPRESSURE: 3282 -4107.63 -3.74616 -12.1543 -6.99983 -4135.65 54.1707 -11.4662 55.0771 -3547 ENERGY: 3282 3155.1445 4017.7820 5596.6754 12.1381 -109448.9826 4837.1805 0.0000 0.0000 0.0000 -91830.0621 0.0000 -91830.0621 -91830.0621 0.0000 -3932.2956 -3930.0943 373612.4489 -3932.2956 -3930.0943 LINE MINIMIZER BRACKET: DX 0.000520742 0.000121005 DU -0.686826 0.0519642 DUDX -2651.51 -14.0592 598.925 PRESSURE: 3283 -4113.58 -4.11207 -11.0952 -4.11207 -4135.63 52.4695 -11.0952 52.4695 -3547.77 GPRESSURE: 3283 -4107.6 -3.75929 -12.1267 -7.00714 -4135.6 54.203 -11.4546 55.118 -3547.05 ENERGY: 3283 3155.1896 4017.8314 5596.6750 12.1391 -109449.0980 4837.2075 0.0000 0.0000 0.0000 -91830.0554 0.0000 -91830.0554 -91830.0554 0.0000 -3932.3281 -3930.0856 373612.4489 -3932.3281 -3930.0856 LINE MINIMIZER BRACKET: DX 0.000520742 1.21005e-05 DU -0.686826 0.00676136 DUDX -2651.51 -14.0592 47.2918 PRESSURE: 3284 -4113.54 -4.12894 -11.1206 -4.12894 -4135.65 52.4783 -11.1206 52.4783 -3547.71 GPRESSURE: 3284 -4107.63 -3.74775 -12.1521 -7.00077 -4135.65 54.1753 -11.4655 55.0829 -3547 ENERGY: 3284 3155.1490 4017.7870 5596.6754 12.1382 -109448.9943 4837.1832 0.0000 0.0000 0.0000 -91830.0616 0.0000 -91830.0616 -91830.0616 0.0000 -3932.2989 -3930.0936 373612.4489 -3932.2989 -3930.0936 LINE MINIMIZER BRACKET: DX 0.000520742 1.21005e-06 DU -0.686826 0.0005359 DUDX -2651.51 -14.0592 -7.9291 PRESSURE: 3285 -4113.54 -4.13047 -11.1228 -4.13047 -4135.65 52.4774 -11.1228 52.4774 -3547.7 GPRESSURE: 3285 -4107.63 -3.74617 -12.1543 -6.99983 -4135.65 54.1707 -11.4662 55.0771 -3547 ENERGY: 3285 3155.1445 4017.7820 5596.6754 12.1381 -109448.9826 4837.1805 0.0000 0.0000 0.0000 -91830.0621 0.0000 -91830.0621 -91830.0621 0.0000 -3932.2956 -3930.0943 373612.4489 -3932.2956 -3930.0943 LINE MINIMIZER REDUCING GRADIENT FROM 5497.17 TO 5.49717 PRESSURE: 3286 -4110.6 -4.36453 -12.9146 -4.36453 -4133.24 52.1393 -12.9146 52.1393 -3545.16 GPRESSURE: 3286 -4108.46 -2.86393 -14.1256 -6.30828 -4135.72 53.5424 -14.4954 54.4496 -3544.84 ENERGY: 3286 3153.6523 4018.6364 5596.6447 12.1714 -109452.1437 4838.4617 0.0000 0.0000 0.0000 -91832.5772 0.0000 -91832.5772 -91832.5772 0.0000 -3929.6681 -3929.6731 373612.4489 -3929.6681 -3929.6731 PRESSURE: 3287 -4108.33 -4.6469 -14.6468 -4.6469 -4131.55 51.833 -14.6468 51.833 -3543.22 GPRESSURE: 3287 -4109.39 -2.03732 -16.0481 -5.6703 -4135.91 52.9331 -17.4771 53.8458 -3542.72 ENERGY: 3287 3153.4009 4019.9379 5596.6456 12.2472 -109455.3626 4839.8733 0.0000 0.0000 0.0000 -91833.2577 0.0000 -91833.2577 -91833.2577 0.0000 -3927.7026 -3929.3384 373612.4489 -3927.7026 -3929.3384 PRESSURE: 3288 -4105.71 -5.21416 -18.1212 -5.21416 -4130.1 51.3235 -18.1212 51.3235 -3541.22 GPRESSURE: 3288 -4111.44 -0.402916 -19.9554 -4.40463 -4136.52 51.7816 -23.4934 52.711 -3538.59 ENERGY: 3288 3156.6183 4023.8795 5596.7425 12.5260 -109461.8908 4843.0853 0.0000 0.0000 0.0000 -91829.0391 0.0000 -91829.0391 -91829.0391 0.0000 -3925.6752 -3928.8529 373612.4489 -3925.6752 -3928.8529 LINE MINIMIZER BRACKET: DX 0.00063575 0.0012715 DU -0.680471 4.21854 DUDX -2538.44 417.151 6321.53 PRESSURE: 3289 -4108.62 -4.6155 -14.4043 -4.6155 -4131.76 51.8703 -14.4043 51.8703 -3543.46 GPRESSURE: 3289 -4109.26 -2.16071 -15.7781 -5.76644 -4135.89 53.0135 -17.0581 53.927 -3543.01 ENERGY: 3289 3153.3614 4019.7284 5596.6436 12.2340 -109454.9150 4839.6675 0.0000 0.0000 0.0000 -91833.2800 0.0000 -91833.2800 -91833.2800 0.0000 -3927.9456 -3929.3877 373612.4489 -3927.9456 -3929.3877 LINE MINIMIZER BRACKET: DX 0.000546606 8.91445e-05 DU -0.702796 0.0223252 DUDX -2538.44 2.85402 417.151 LINE MINIMIZER REDUCING GRADIENT FROM 5632.77 TO 5.63277 PRESSURE: 3290 -4101.37 -9.13152 -15.2526 -9.13152 -4127.67 51.8963 -15.2526 51.8963 -3529.88 GPRESSURE: 3290 -4106.4 -6.45808 -17.0553 -10.5028 -4137.58 52.9301 -18.4204 53.833 -3533.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3290 3151.9992 4018.6223 5596.6243 12.2733 -109456.1391 4840.9244 0.0000 0.0000 0.0000 -91835.6956 0.0000 -91835.6956 -91835.6956 0.0000 -3919.6421 -3925.8527 373612.4489 -3919.6421 -3925.8527 PRESSURE: 3291 -4094.75 -13.6558 -16.0474 -13.6558 -4124.21 51.8534 -16.0474 51.8534 -3516.85 GPRESSURE: 3291 -4103.58 -10.7633 -18.2951 -15.2436 -4139.34 52.7852 -19.7404 53.6849 -3524.13 ENERGY: 3291 3152.0028 4017.9171 5596.6295 12.3530 -109457.3393 4842.3072 0.0000 0.0000 0.0000 -91836.1297 0.0000 -91836.1297 -91836.1297 0.0000 -3911.9372 -3922.3485 373612.4489 -3911.9372 -3922.3485 PRESSURE: 3292 -4083.41 -22.7208 -17.5125 -22.7208 -4119.19 51.7074 -17.5125 51.7074 -3492.64 GPRESSURE: 3292 -4098.07 -19.3871 -20.6733 -24.7348 -4143.09 52.4638 -22.283 53.3475 -3505.39 ENERGY: 3292 3156.1048 4017.7087 5596.7128 12.6338 -109459.7518 4845.4493 0.0000 0.0000 0.0000 -91831.1426 0.0000 -91831.1426 -91831.1426 0.0000 -3898.4115 -3915.5168 373612.4489 -3898.4115 -3915.5168 LINE MINIMIZER BRACKET: DX 0.000595232 0.00119046 DU -0.434081 4.98712 DUDX -2362.44 905.423 7436.93 PRESSURE: 3293 -4096.5 -12.4156 -15.8382 -12.4156 -4125.1 51.8624 -15.8382 51.8624 -3520.38 GPRESSURE: 3293 -4104.33 -9.58454 -17.9604 -13.943 -4138.84 52.8218 -19.3834 53.7214 -3526.73 ENERGY: 3293 3151.8651 4018.0723 5596.6256 12.3269 -109456.9921 4841.9116 0.0000 0.0000 0.0000 -91836.1906 0.0000 -91836.1906 -91836.1906 0.0000 -3913.9932 -3923.2985 373612.4489 -3913.9932 -3923.2985 LINE MINIMIZER BRACKET: DX 0.000430388 0.000164844 DU -0.495 0.0609188 DUDX -2362.44 0.668329 905.423 LINE MINIMIZER REDUCING GRADIENT FROM 5816.3 TO 5.8163 PRESSURE: 3294 -4098 -6.92862 -16.136 -6.92862 -4123.6 51.5216 -16.136 51.5216 -3524.49 GPRESSURE: 3294 -4103.9 -4.64532 -18.2777 -9.0472 -4136.52 52.8625 -18.9436 54.0931 -3531.24 ENERGY: 3294 3151.9380 4016.6185 5596.6126 12.3642 -109459.2940 4843.2188 0.0000 0.0000 0.0000 -91838.5417 0.0000 -91838.5417 -91838.5417 0.0000 -3915.3652 -3923.8845 373612.4489 -3915.3652 -3923.8845 PRESSURE: 3295 -4100.19 -1.52434 -16.3732 -1.52434 -4122.83 51.1852 -16.3732 51.1852 -3529.31 GPRESSURE: 3295 -4103.52 0.22151 -18.5345 -4.21311 -4134.33 52.9103 -18.4399 54.4659 -3535.85 ENERGY: 3295 3153.2618 4015.5564 5596.6164 12.4356 -109461.6790 4844.6576 0.0000 0.0000 0.0000 -91839.1510 0.0000 -91839.1510 -91839.1510 0.0000 -3917.4430 -3924.5690 373612.4489 -3917.4430 -3924.5690 PRESSURE: 3296 -4106.46 9.09192 -16.8428 9.09192 -4123.23 50.5615 -16.8428 50.5615 -3540.61 GPRESSURE: 3296 -4102.74 9.82483 -19.0509 5.30664 -4130.12 53.0472 -17.4321 55.271 -3544.96 ENERGY: 3296 3159.6682 4014.6071 5596.6738 12.6816 -109466.4256 4847.9294 0.0000 0.0000 0.0000 -91834.8654 0.0000 -91834.8654 -91834.8654 0.0000 -3923.4352 -3925.9396 373612.4489 -3923.4352 -3925.9396 LINE MINIMIZER BRACKET: DX 0.000564509 0.00112902 DU -0.609308 4.28565 DUDX -2614.01 590.437 7009.09 PRESSURE: 3297 -4099.74 -2.47188 -16.3213 -2.47188 -4122.94 51.2585 -16.3213 51.2585 -3528.42 GPRESSURE: 3297 -4103.58 -0.632679 -18.4805 -5.06057 -4134.73 52.9157 -18.5194 54.4128 -3535.04 ENERGY: 3297 3152.9367 4015.7157 5596.6145 12.4205 -109461.2586 4844.3937 0.0000 0.0000 0.0000 -91839.1775 0.0000 -91839.1775 -91839.1775 0.0000 -3917.0319 -3924.4484 373612.4489 -3917.0319 -3924.4484 LINE MINIMIZER BRACKET: DX 0.000464705 9.98048e-05 DU -0.635711 0.0264024 DUDX -2614.01 23.6758 590.437 PRESSURE: 3298 -4099.55 -2.91181 -16.3039 -2.91181 -4122.98 51.2837 -16.3039 51.2837 -3527.99 GPRESSURE: 3298 -4103.61 -1.02908 -18.4609 -5.45446 -4134.9 52.9089 -18.5624 54.3807 -3534.64 ENERGY: 3298 3152.7987 4015.7940 5596.6138 12.4138 -109461.0562 4844.2722 0.0000 0.0000 0.0000 -91839.1636 0.0000 -91839.1636 -91839.1636 0.0000 -3916.8402 -3924.3854 373612.4489 -3916.8402 -3924.3854 LINE MINIMIZER BRACKET: DX 4.64705e-05 9.98048e-05 DU -0.0138333 0.0264024 DUDX -240.17 23.6758 590.437 PRESSURE: 3299 -4099.72 -2.51791 -16.3175 -2.51791 -4122.94 51.2627 -16.3175 51.2627 -3528.37 GPRESSURE: 3299 -4103.58 -0.674237 -18.4764 -5.10218 -4134.75 52.9168 -18.5216 54.4111 -3535 ENERGY: 3299 3152.9225 4015.7234 5596.6144 12.4198 -109461.2392 4844.3815 0.0000 0.0000 0.0000 -91839.1775 0.0000 -91839.1775 -91839.1775 0.0000 -3917.0135 -3924.4429 373612.4489 -3917.0135 -3924.4429 LINE MINIMIZER BRACKET: DX 4.18234e-05 4.64705e-06 DU -0.0138729 3.95857e-05 DUDX -240.17 -2.70773 23.6758 LINE MINIMIZER REDUCING GRADIENT FROM 5025.04 TO 5.02504 PRESSURE: 3300 -4102 -5.16962 -16.9194 -5.16962 -4130.78 52.2874 -16.9194 52.2874 -3531.4 GPRESSURE: 3300 -4101.66 -3.51751 -18.261 -8.21733 -4132.94 53.2893 -17.5497 54.7174 -3533.01 TIMING: 3300 CPU: 536.857, 0.161129/step Wall: 536.857, 0.161129/step, 0.0313307 hours remaining, 2588.117188 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 3154.4784 4014.2630 5596.5505 12.3905 -109464.7981 4845.7033 0.0000 0.0000 0.0000 -91841.4125 0.0000 -91841.4125 -91841.4125 0.0000 -3921.3930 -3922.5373 373612.4489 -3921.3930 -3922.5373 PRESSURE: 3301 -4104.87 -7.86928 -17.4702 -7.86928 -4139.34 53.2918 -17.4702 53.2918 -3534.93 GPRESSURE: 3301 -4099.78 -6.41117 -18.0019 -11.3764 -4131.35 53.642 -16.5313 55.0098 -3531.01 ENERGY: 3301 3156.9106 4013.1286 5596.5058 12.3901 -109468.4575 4847.1310 0.0000 0.0000 0.0000 -91842.3914 0.0000 -91842.3914 -91842.3914 0.0000 -3926.3801 -3920.7161 373612.4489 -3926.3801 -3920.7161 PRESSURE: 3302 -4112.25 -13.0908 -18.4993 -13.0908 -4157.84 55.1867 -18.4993 55.1867 -3543.43 GPRESSURE: 3302 -4096.02 -12.0332 -17.419 -17.5246 -4128.05 54.2559 -14.4198 55.4896 -3526.91 ENERGY: 3302 3164.4074 4011.8385 5596.4742 12.4761 -109475.7538 4850.3044 0.0000 0.0000 0.0000 -91840.2532 0.0000 -91840.2532 -91840.2532 0.0000 -3937.8403 -3916.9901 373612.4489 -3937.8403 -3916.9901 LINE MINIMIZER BRACKET: DX 0.000583717 0.00116743 DU -0.978906 2.1382 DUDX -2739.32 -452.673 4127.16 PRESSURE: 3303 -4105.48 -8.4006 -17.5754 -8.4006 -4141.13 53.498 -17.5754 53.498 -3535.68 GPRESSURE: 3303 -4099.37 -6.98315 -17.9452 -12.0008 -4131.05 53.7191 -16.3231 55.0749 -3530.6 ENERGY: 3303 3157.5023 4012.9409 5596.4992 12.3934 -109469.1820 4847.4293 0.0000 0.0000 0.0000 -91842.4169 0.0000 -91842.4169 -91842.4169 0.0000 -3927.4302 -3920.3412 373612.4489 -3927.4302 -3920.3412 LINE MINIMIZER BRACKET: DX 0.000116743 0.00105069 DU -0.0255366 2.16373 DUDX -452.673 4.85504 4127.16 LINE MINIMIZER REDUCING GRADIENT FROM 5022.43 TO 5.02243 PRESSURE: 3304 -4105.39 -6.60875 -16.0207 -6.60875 -4144.01 52.8609 -16.0207 52.8609 -3533.93 GPRESSURE: 3304 -4099.98 -5.7253 -16.2266 -10.5353 -4131.54 52.8151 -14.2216 53.9748 -3527.3 ENERGY: 3304 3157.5282 4011.3248 5596.4457 12.2955 -109470.4047 4848.3620 0.0000 0.0000 0.0000 -91844.4484 0.0000 -91844.4484 -91844.4484 0.0000 -3927.7732 -3919.6077 373612.4489 -3927.7732 -3919.6077 PRESSURE: 3305 -4105.77 -4.77343 -14.4545 -4.77343 -4147.47 52.2194 -14.4545 52.2194 -3532.74 GPRESSURE: 3305 -4100.58 -4.42212 -14.5063 -9.02131 -4132.15 51.9058 -12.118 52.868 -3524.1 ENERGY: 3305 3158.5948 4010.0249 5596.4097 12.2194 -109471.6787 4849.3920 0.0000 0.0000 0.0000 -91845.0379 0.0000 -91845.0379 -91845.0379 0.0000 -3928.6597 -3918.9417 373612.4489 -3928.6597 -3918.9417 PRESSURE: 3306 -4108.19 -0.971383 -11.1658 -0.971383 -4155.93 50.9291 -11.1658 50.9291 -3531.7 GPRESSURE: 3306 -4101.96 -1.68661 -10.9225 -5.86649 -4133.5 50.0749 -7.76565 50.6534 -3517.61 ENERGY: 3306 3163.8492 4008.3735 5596.3898 12.1327 -109474.2626 4851.7451 0.0000 0.0000 0.0000 -91841.7724 0.0000 -91841.7724 -91841.7724 0.0000 -3931.9407 -3917.6897 373612.4489 -3931.9407 -3917.6897 LINE MINIMIZER BRACKET: DX 0.000555491 0.00111098 DU -0.589497 3.2655 DUDX -2381.42 259.025 5540.68 PRESSURE: 3307 -4105.71 -4.95837 -14.5974 -4.95837 -4147.12 52.2889 -14.5974 52.2889 -3532.85 GPRESSURE: 3307 -4100.52 -4.55284 -14.665 -9.17379 -4132.1 52.0029 -12.3138 52.9837 -3524.44 ENERGY: 3307 3158.4413 4010.1406 5596.4125 12.2260 -109471.5634 4849.2846 0.0000 0.0000 0.0000 -91845.0583 0.0000 -91845.0583 -91845.0583 0.0000 -3928.5615 -3919.0204 373612.4489 -3928.5615 -3919.0204 LINE MINIMIZER BRACKET: DX 0.000499942 5.55491e-05 DU -0.609809 0.0203116 DUDX -2381.42 -4.97101 259.025 LINE MINIMIZER REDUCING GRADIENT FROM 4580.07 TO 4.58007 PRESSURE: 3308 -4105.05 -4.90075 -14.9301 -4.90075 -4137.26 54.4296 -14.9301 54.4296 -3534.73 GPRESSURE: 3308 -4102.72 -4.51218 -14.5201 -7.76736 -4127.88 54.1418 -11.9196 55.6742 -3528.44 ENERGY: 3308 3156.8414 4009.0674 5596.3807 12.1599 -109471.6759 4850.3066 0.0000 0.0000 0.0000 -91846.9199 0.0000 -91846.9199 -91846.9199 0.0000 -3925.6803 -3919.6783 373612.4489 -3925.6803 -3919.6783 PRESSURE: 3309 -4104.86 -4.81828 -15.2147 -4.81828 -4127.88 56.5523 -15.2147 56.5523 -3537.03 GPRESSURE: 3309 -4104.96 -4.44494 -14.3308 -6.33365 -4123.75 56.2685 -11.4792 58.3547 -3532.45 ENERGY: 3309 3156.1660 4008.2930 5596.3676 12.1300 -109471.8166 4851.4112 0.0000 0.0000 0.0000 -91847.4487 0.0000 -91847.4487 -91847.4487 0.0000 -3923.2578 -3920.3859 373612.4489 -3923.2578 -3920.3859 PRESSURE: 3310 -4106.07 -4.58152 -15.6882 -4.58152 -4110.51 60.6686 -15.6882 60.6686 -3542.99 GPRESSURE: 3310 -4109.74 -4.22255 -13.8603 -3.37015 -4115.71 60.4158 -10.5056 63.6021 -3540.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3310 3157.5869 4007.6407 5596.3981 12.1788 -109472.2488 4853.8700 0.0000 0.0000 0.0000 -91844.5743 0.0000 -91844.5743 -91844.5743 0.0000 -3919.8556 -3922.0197 373612.4489 -3919.8556 -3922.0197 LINE MINIMIZER BRACKET: DX 0.000560068 0.00112014 DU -0.528821 2.87442 DUDX -2196.54 186.49 4953.62 PRESSURE: 3311 -4104.86 -4.81745 -15.1984 -4.81745 -4128.8 56.35 -15.1984 56.35 -3536.8 GPRESSURE: 3311 -4104.73 -4.44375 -14.3621 -6.46765 -4124.16 56.0653 -11.5351 58.0962 -3532.07 ENERGY: 3311 3156.1919 4008.3570 5596.3681 12.1314 -109471.8090 4851.2970 0.0000 0.0000 0.0000 -91847.4636 0.0000 -91847.4636 -91847.4636 0.0000 -3923.4875 -3920.3213 373612.4489 -3923.4875 -3920.3213 LINE MINIMIZER BRACKET: DX 0.000504062 5.60068e-05 DU -0.543696 0.0148747 DUDX -2196.54 -51.7907 186.49 PRESSURE: 3312 -4104.86 -4.8194 -15.2 -4.8194 -4128.7 56.3702 -15.2 56.3702 -3536.82 GPRESSURE: 3312 -4104.75 -4.44587 -14.3587 -6.45585 -4124.11 56.0858 -11.5293 58.1222 -3532.1 ENERGY: 3312 3156.1889 4008.3504 5596.3681 12.1313 -109471.8053 4851.3084 0.0000 0.0000 0.0000 -91847.4583 0.0000 -91847.4583 -91847.4583 0.0000 -3923.4597 -3920.3232 373612.4489 -3923.4597 -3920.3232 LINE MINIMIZER BRACKET: DX 0.000504062 5.60068e-06 DU -0.543696 0.00530858 DUDX -2196.54 -51.7907 -27.9788 PRESSURE: 3313 -4104.86 -4.81745 -15.1984 -4.81745 -4128.8 56.35 -15.1984 56.35 -3536.8 GPRESSURE: 3313 -4104.73 -4.44375 -14.3621 -6.46764 -4124.16 56.0653 -11.5351 58.0962 -3532.07 ENERGY: 3313 3156.1919 4008.3570 5596.3681 12.1314 -109471.8090 4851.2970 0.0000 0.0000 0.0000 -91847.4636 0.0000 -91847.4636 -91847.4636 0.0000 -3923.4875 -3920.3213 373612.4489 -3923.4875 -3920.3213 LINE MINIMIZER REDUCING GRADIENT FROM 4333.8 TO 4.3338 PRESSURE: 3314 -4100.97 -3.96394 -16.0992 -3.96394 -4130.45 53.8328 -16.0992 53.8328 -3532.55 GPRESSURE: 3314 -4100.78 -3.34793 -15.4262 -4.58123 -4127.62 53.4672 -12.7856 56.3271 -3528.1 ENERGY: 3314 3155.8241 4008.5056 5596.3044 12.1409 -109474.2375 4852.1149 0.0000 0.0000 0.0000 -91849.3477 0.0000 -91849.3477 -91849.3477 0.0000 -3921.3241 -3918.8339 373612.4489 -3921.3241 -3918.8339 PRESSURE: 3315 -4097.45 -3.15211 -16.9386 -3.15211 -4132.46 51.3829 -16.9386 51.3829 -3528.73 GPRESSURE: 3315 -4096.82 -2.29764 -16.4217 -2.74054 -4131.11 50.9311 -13.9671 54.6183 -3524.2 ENERGY: 3315 3156.1335 4008.9301 5596.2562 12.1746 -109476.6907 4853.0045 0.0000 0.0000 0.0000 -91850.1918 0.0000 -91850.1918 -91850.1918 0.0000 -3919.5482 -3917.3747 373612.4489 -3919.5482 -3917.3747 PRESSURE: 3316 -4091.43 -1.41617 -18.6635 -1.41617 -4137.67 46.3603 -18.6635 46.3603 -3522.21 GPRESSURE: 3316 -4088.81 -0.0967361 -18.446 1.05586 -4138.26 45.7221 -16.3619 51.0708 -3516.39 ENERGY: 3316 3158.7888 4010.6065 5596.2065 12.3141 -109481.6179 4855.0009 0.0000 0.0000 0.0000 -91848.7011 0.0000 -91848.7011 -91848.7011 0.0000 -3917.1029 -3914.4831 373612.4489 -3917.1029 -3914.4831 LINE MINIMIZER BRACKET: DX 0.000553051 0.0011061 DU -0.844166 1.49071 DUDX -2454.31 -572.714 3198.93 PRESSURE: 3317 -4096.42 -2.90603 -17.2091 -2.90603 -4133.16 50.6121 -17.2091 50.6121 -3527.66 GPRESSURE: 3317 -4095.59 -1.98095 -16.7381 -2.18972 -4132.18 50.1344 -14.3385 54.0689 -3523.02 ENERGY: 3317 3156.3570 4009.1100 5596.2449 12.1893 -109477.4150 4853.2838 0.0000 0.0000 0.0000 -91850.2299 0.0000 -91850.2299 -91850.2299 0.0000 -3919.0811 -3916.9319 373612.4489 -3919.0811 -3916.9319 LINE MINIMIZER BRACKET: DX 0.000164932 0.000941171 DU -0.0381121 1.52882 DUDX -572.714 -11.0588 3198.93 PRESSURE: 3318 -4095.9 -2.75972 -17.37 -2.75972 -4133.55 50.1877 -17.37 50.1877 -3527.06 GPRESSURE: 3318 -4094.93 -1.79627 -16.926 -1.86777 -4132.77 49.6956 -14.557 53.7706 -3522.35 ENERGY: 3318 3156.5116 4009.2237 5596.2390 12.1987 -109477.8328 4853.4461 0.0000 0.0000 0.0000 -91850.2137 0.0000 -91850.2137 -91850.2137 0.0000 -3918.8336 -3916.6843 373612.4489 -3918.8336 -3916.6843 LINE MINIMIZER BRACKET: DX 0.000164932 9.41171e-05 DU -0.0381121 0.0162495 DUDX -572.714 -11.0588 309.537 PRESSURE: 3319 -4096.38 -2.88698 -17.2221 -2.88698 -4133.2 50.5686 -17.2221 50.5686 -3527.59 GPRESSURE: 3319 -4095.53 -1.95804 -16.7535 -2.15308 -4132.24 50.09 -14.3577 54.0383 -3522.96 ENERGY: 3319 3156.3716 4009.1210 5596.2443 12.1902 -109477.4584 4853.2999 0.0000 0.0000 0.0000 -91850.2313 0.0000 -91850.2313 -91850.2313 0.0000 -3919.0576 -3916.9088 373612.4489 -3919.0576 -3916.9088 LINE MINIMIZER BRACKET: DX 9.41171e-06 8.47053e-05 DU -0.00136533 0.0176148 DUDX -11.0588 20.9842 309.537 PRESSURE: 3320 -4096.38 -2.89096 -17.2226 -2.89096 -4133.19 50.5757 -17.2226 50.5757 -3527.6 GPRESSURE: 3320 -4095.53 -1.96218 -16.7538 -2.15856 -4132.23 50.097 -14.3574 54.0439 -3522.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320 3156.3701 4009.1199 5596.2443 12.1901 -109477.4510 4853.2983 0.0000 0.0000 0.0000 -91850.2282 0.0000 -91850.2282 -91850.2282 0.0000 -3919.0567 -3916.9080 373612.4489 -3919.0567 -3916.9080 LINE MINIMIZER BRACKET: DX 9.41171e-07 8.47053e-05 DU -0.00316199 0.0176148 DUDX 17.7808 20.9842 309.537 PRESSURE: 3321 -4096.38 -2.88698 -17.2221 -2.88698 -4133.2 50.5686 -17.2221 50.5686 -3527.59 GPRESSURE: 3321 -4095.53 -1.95805 -16.7535 -2.15308 -4132.24 50.09 -14.3577 54.0383 -3522.96 ENERGY: 3321 3156.3716 4009.1210 5596.2443 12.1902 -109477.4584 4853.2999 0.0000 0.0000 0.0000 -91850.2313 0.0000 -91850.2313 -91850.2313 0.0000 -3919.0576 -3916.9088 373612.4489 -3919.0576 -3916.9088 LINE MINIMIZER REDUCING GRADIENT FROM 4883.18 TO 4.88318 PRESSURE: 3322 -4101.66 -2.89533 -17.0255 -2.89533 -4130.35 53.2057 -17.0255 53.2057 -3531.59 GPRESSURE: 3322 -4098.5 -1.96125 -17.4683 -2.21172 -4127.87 51.9942 -15.5177 56.0259 -3524.46 ENERGY: 3322 3156.6133 4010.7822 5596.2248 12.2055 -109482.0952 4854.1880 0.0000 0.0000 0.0000 -91852.0814 0.0000 -91852.0814 -91852.0814 0.0000 -3921.2017 -3916.9451 373612.4489 -3921.2017 -3916.9451 PRESSURE: 3323 -4107.31 -2.91554 -16.727 -2.91554 -4127.96 55.8106 -16.727 55.8106 -3536.04 GPRESSURE: 3323 -4101.43 -1.98402 -18.082 -2.29618 -4123.59 53.8719 -16.5787 57.9903 -3526.02 ENERGY: 3323 3157.5925 4012.6959 5596.2180 12.2339 -109486.7685 4855.1566 0.0000 0.0000 0.0000 -91852.8715 0.0000 -91852.8715 -91852.8715 0.0000 -3923.7728 -3917.0125 373612.4489 -3923.7728 -3917.0125 PRESSURE: 3324 -4120.01 -2.86257 -16.1319 -2.86257 -4124.44 60.9017 -16.1319 60.9017 -3546.22 GPRESSURE: 3324 -4107.45 -1.98274 -19.3159 -2.40492 -4115.16 57.525 -18.7157 61.8204 -3529.19 ENERGY: 3324 3161.7716 4017.2785 5596.2419 12.3305 -109496.2501 4857.3370 0.0000 0.0000 0.0000 -91851.2905 0.0000 -91851.2905 -91851.2905 0.0000 -3930.2213 -3917.2678 373612.4489 -3930.2213 -3917.2678 LINE MINIMIZER BRACKET: DX 0.000499086 0.000998172 DU -0.790183 1.58101 DUDX -2739.21 -591.968 3715.35 PRESSURE: 3325 -4108.92 -2.94131 -16.6526 -2.94131 -4127.38 56.5007 -16.6526 56.5007 -3537.32 GPRESSURE: 3325 -4102.23 -2.01372 -18.2558 -2.34046 -4122.43 54.3656 -16.8761 58.5065 -3526.45 ENERGY: 3325 3157.9868 4013.2601 5596.2183 12.2440 -109488.0436 4855.4341 0.0000 0.0000 0.0000 -91852.9004 0.0000 -91852.9004 -91852.9004 0.0000 -3924.5435 -3917.0338 373612.4489 -3924.5435 -3917.0338 LINE MINIMIZER BRACKET: DX 0.000135781 0.000862391 DU -0.0288051 1.60982 DUDX -591.968 -7.09051 3715.35 PRESSURE: 3326 -4109.97 -2.93855 -16.6123 -2.93855 -4127.04 56.9422 -16.6123 56.9422 -3538.19 GPRESSURE: 3326 -4102.74 -2.01252 -18.3743 -2.35002 -4121.7 54.6825 -17.072 58.8383 -3526.75 ENERGY: 3326 3158.2656 4013.6282 5596.2190 12.2509 -109488.8684 4855.6135 0.0000 0.0000 0.0000 -91852.8913 0.0000 -91852.8913 -91852.8913 0.0000 -3925.0632 -3917.0618 373612.4489 -3925.0632 -3917.0618 LINE MINIMIZER BRACKET: DX 0.000135781 8.62391e-05 DU -0.0288051 0.00907731 DUDX -591.968 -7.09051 364.614 PRESSURE: 3327 -4109.02 -2.93912 -16.645 -2.93912 -4127.35 56.5427 -16.645 56.5427 -3537.41 GPRESSURE: 3327 -4102.28 -2.0118 -18.2641 -2.3398 -4122.36 54.3954 -16.8919 58.538 -3526.48 ENERGY: 3327 3158.0137 4013.2966 5596.2183 12.2447 -109488.1275 4855.4519 0.0000 0.0000 0.0000 -91852.9023 0.0000 -91852.9023 -91852.9023 0.0000 -3924.5963 -3917.0378 373612.4489 -3924.5963 -3917.0378 LINE MINIMIZER BRACKET: DX 8.62391e-06 7.76152e-05 DU -0.00198382 0.0110611 DUDX -7.09051 30.0601 364.614 PRESSURE: 3328 -4109.01 -2.94028 -16.6468 -2.94028 -4127.36 56.5393 -16.6468 56.5393 -3537.4 GPRESSURE: 3328 -4102.27 -2.01302 -18.2645 -2.3408 -4122.37 54.3933 -16.8913 58.5357 -3526.48 ENERGY: 3328 3158.0110 4013.2929 5596.2183 12.2446 -109488.1191 4855.4502 0.0000 0.0000 0.0000 -91852.9021 0.0000 -91852.9021 -91852.9021 0.0000 -3924.5911 -3917.0374 373612.4489 -3924.5911 -3917.0374 LINE MINIMIZER BRACKET: DX 8.62391e-07 7.76152e-05 DU -0.000208194 0.0110611 DUDX 26.3588 30.0601 364.614 PRESSURE: 3329 -4109.02 -2.93912 -16.645 -2.93912 -4127.35 56.5427 -16.645 56.5427 -3537.41 GPRESSURE: 3329 -4102.28 -2.0118 -18.2641 -2.3398 -4122.36 54.3954 -16.8919 58.538 -3526.48 ENERGY: 3329 3158.0137 4013.2966 5596.2183 12.2447 -109488.1275 4855.4519 0.0000 0.0000 0.0000 -91852.9023 0.0000 -91852.9023 -91852.9023 0.0000 -3924.5963 -3917.0378 373612.4489 -3924.5963 -3917.0378 LINE MINIMIZER REDUCING GRADIENT FROM 4858.13 TO 4.85813 PRESSURE: 3330 -4103.54 -1.8093 -18.0164 -1.8093 -4125.6 55.4461 -18.0164 55.4461 -3535.34 GPRESSURE: 3330 -4098.78 -1.9333 -19.3052 -2.18015 -4123.85 53.2356 -17.485 56.5246 -3527.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3330 3157.1248 4014.2925 5596.2276 12.1945 -109490.8844 4856.2450 0.0000 0.0000 0.0000 -91854.8000 0.0000 -91854.8000 -91854.8000 0.0000 -3921.4894 -3916.7003 373612.4489 -3921.4894 -3916.7003 PRESSURE: 3331 -4098.47 -0.685349 -19.4167 -0.685349 -4124.25 54.278 -19.4167 54.278 -3533.7 GPRESSURE: 3331 -4095.32 -1.87109 -20.3775 -2.04106 -4125.38 52.003 -18.1023 54.4395 -3528.51 ENERGY: 3331 3156.8868 4015.4994 5596.2537 12.1739 -109493.6868 4857.1146 0.0000 0.0000 0.0000 -91855.7585 0.0000 -91855.7585 -91855.7585 0.0000 -3918.8065 -3916.4035 373612.4489 -3918.8065 -3916.4035 PRESSURE: 3332 -4089.46 1.62431 -22.1684 1.62431 -4122.75 52.0494 -22.1684 52.0494 -3531.62 GPRESSURE: 3332 -4088.31 -1.72185 -22.4644 -1.72759 -4128.56 49.6372 -19.2824 50.3789 -3530.58 ENERGY: 3332 3158.3645 4018.5446 5596.3554 12.2202 -109499.3289 4859.0856 0.0000 0.0000 0.0000 -91854.7585 0.0000 -91854.7585 -91854.7585 0.0000 -3914.6082 -3915.8187 373612.4489 -3914.6082 -3915.8187 LINE MINIMIZER BRACKET: DX 0.000489942 0.000979884 DU -0.958469 0.999948 DUDX -2891.54 -925.721 3006.96 PRESSURE: 3333 -4096.19 -0.142375 -20.0807 -0.142375 -4123.78 53.7375 -20.0807 53.7375 -3533.07 GPRESSURE: 3333 -4093.66 -1.83731 -20.8869 -1.97153 -4126.16 51.4292 -18.3939 53.4635 -3529.01 ENERGY: 3333 3157.0020 4016.1474 5596.2719 12.1743 -109495.0367 4857.5553 0.0000 0.0000 0.0000 -91855.8857 0.0000 -91855.8857 -91855.8857 0.0000 -3917.6800 -3916.2759 373612.4489 -3917.6800 -3916.2759 LINE MINIMIZER BRACKET: DX 0.000233044 0.00074684 DU -0.127221 1.12717 DUDX -925.721 9.44145 3006.96 PRESSURE: 3334 -4096.43 -0.184316 -20.0127 -0.184316 -4123.82 53.7887 -20.0127 53.7887 -3533.14 GPRESSURE: 3334 -4093.84 -1.82828 -20.8339 -1.96594 -4126.08 51.4838 -18.3631 53.5582 -3528.98 ENERGY: 3334 3156.9839 4016.0804 5596.2699 12.1740 -109494.9108 4857.5105 0.0000 0.0000 0.0000 -91855.8921 0.0000 -91855.8921 -91855.8921 0.0000 -3917.7982 -3916.2983 373612.4489 -3917.7982 -3916.2983 LINE MINIMIZER BRACKET: DX 0.00020974 2.33044e-05 DU -0.133629 0.00640834 DUDX -925.721 -84.0756 9.44145 PRESSURE: 3335 -4096.4 -0.179205 -20.0221 -0.179205 -4123.81 53.7836 -20.0221 53.7836 -3533.13 GPRESSURE: 3335 -4093.81 -1.82904 -20.8416 -1.96641 -4126.09 51.4781 -18.3682 53.548 -3528.98 ENERGY: 3335 3156.9859 4016.0883 5596.2701 12.1740 -109494.9218 4857.5157 0.0000 0.0000 0.0000 -91855.8877 0.0000 -91855.8877 -91855.8877 0.0000 -3917.7805 -3916.2920 373612.4489 -3917.7805 -3916.2920 LINE MINIMIZER BRACKET: DX 0.00020974 2.72842e-06 DU -0.133629 0.00438843 DUDX -925.721 -84.0756 -73.1217 PRESSURE: 3336 -4096.43 -0.184316 -20.0127 -0.184316 -4123.82 53.7887 -20.0127 53.7887 -3533.14 GPRESSURE: 3336 -4093.84 -1.82829 -20.8339 -1.96594 -4126.08 51.4838 -18.3631 53.5582 -3528.98 ENERGY: 3336 3156.9839 4016.0804 5596.2699 12.1740 -109494.9108 4857.5105 0.0000 0.0000 0.0000 -91855.8921 0.0000 -91855.8921 -91855.8921 0.0000 -3917.7982 -3916.2983 373612.4489 -3917.7982 -3916.2983 LINE MINIMIZER REDUCING GRADIENT FROM 4875.87 TO 4.87587 PRESSURE: 3337 -4093.71 -0.793268 -17.598 -0.793268 -4119.93 53.8282 -17.598 53.8282 -3525.69 GPRESSURE: 3337 -4095.59 -2.46129 -17.8228 -2.31136 -4126.75 52.6661 -14.6076 53.6452 -3525.56 ENERGY: 3337 3154.9881 4016.3641 5596.2868 12.1345 -109495.8346 4858.3046 0.0000 0.0000 0.0000 -91857.7565 0.0000 -91857.7565 -91857.7565 0.0000 -3913.1099 -3915.9709 373612.4489 -3913.1099 -3915.9709 PRESSURE: 3338 -4091.34 -1.39475 -15.1587 -1.39475 -4116.36 53.8831 -15.1587 53.8831 -3518.65 GPRESSURE: 3338 -4097.33 -3.10621 -14.781 -2.66407 -4127.41 53.8706 -10.8195 53.7524 -3522.2 ENERGY: 3338 3153.6955 4016.8873 5596.3175 12.1172 -109496.7531 4859.1700 0.0000 0.0000 0.0000 -91858.5656 0.0000 -91858.5656 -91858.5656 0.0000 -3908.7856 -3915.6465 373612.4489 -3908.7856 -3915.6465 PRESSURE: 3339 -4087.91 -2.63508 -10.2647 -2.63508 -4110.43 53.8857 -10.2647 53.8857 -3505.72 GPRESSURE: 3339 -4101 -4.49546 -8.64187 -3.4576 -4128.92 56.1845 -3.18402 53.8707 -3515.48 ENERGY: 3339 3153.2205 4018.6518 5596.4197 12.1493 -109498.6977 4861.1161 0.0000 0.0000 0.0000 -91857.1404 0.0000 -91857.1404 -91857.1404 0.0000 -3901.3560 -3915.1335 373612.4489 -3901.3560 -3915.1335 LINE MINIMIZER BRACKET: DX 0.000480374 0.000960748 DU -0.809098 1.42526 DUDX -2734.35 -592.997 3693.4 PRESSURE: 3340 -4090.75 -1.56979 -14.4347 -1.56979 -4115.41 53.9008 -14.4347 53.9008 -3516.74 GPRESSURE: 3340 -4097.84 -3.29846 -13.8802 -2.76903 -4127.61 54.2166 -9.70619 53.7844 -3521.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3340 3153.4554 4017.0807 5596.3288 12.1163 -109497.0285 4859.4302 0.0000 0.0000 0.0000 -91858.6171 0.0000 -91858.6171 -91858.6171 0.0000 -3907.6321 -3915.5688 373612.4489 -3907.6321 -3915.5688 LINE MINIMIZER BRACKET: DX 0.000137184 0.000823564 DU -0.051445 1.4767 DUDX -592.997 18.6877 3693.4 PRESSURE: 3341 -4090.79 -1.55047 -14.5098 -1.55047 -4115.51 53.9029 -14.5098 53.9029 -3516.92 GPRESSURE: 3341 -4097.77 -3.27788 -13.973 -2.75671 -4127.59 54.1859 -9.81978 53.7849 -3521.35 ENERGY: 3341 3153.4769 4017.0605 5596.3276 12.1163 -109496.9945 4859.4039 0.0000 0.0000 0.0000 -91858.6093 0.0000 -91858.6093 -91858.6093 0.0000 -3907.7393 -3915.5698 373612.4489 -3907.7393 -3915.5698 LINE MINIMIZER BRACKET: DX 1.37184e-05 0.000823564 DU -0.00781056 1.4767 DUDX -42.4969 18.6877 3693.4 PRESSURE: 3342 -4090.75 -1.56802 -14.4417 -1.56802 -4115.42 53.9007 -14.4417 53.9007 -3516.75 GPRESSURE: 3342 -4097.83 -3.29654 -13.8888 -2.76795 -4127.61 54.2132 -9.717 53.7841 -3521.27 ENERGY: 3342 3153.4575 4017.0787 5596.3286 12.1163 -109497.0259 4859.4276 0.0000 0.0000 0.0000 -91858.6171 0.0000 -91858.6171 -91858.6171 0.0000 -3907.6436 -3915.5696 373612.4489 -3907.6436 -3915.5696 LINE MINIMIZER BRACKET: DX 1.23466e-05 1.37184e-06 DU -0.00784048 2.99232e-05 DUDX -42.4969 12.5702 18.6877 PRESSURE: 3343 -4090.76 -1.56576 -14.4496 -1.56576 -4115.43 53.8999 -14.4496 53.8999 -3516.77 GPRESSURE: 3343 -4097.83 -3.29412 -13.8984 -2.76633 -4127.6 54.2094 -9.72829 53.7831 -3521.28 ENERGY: 3343 3153.4595 4017.0768 5596.3285 12.1163 -109497.0224 4859.4252 0.0000 0.0000 0.0000 -91858.6160 0.0000 -91858.6160 -91858.6160 0.0000 -3907.6528 -3915.5692 373612.4489 -3907.6528 -3915.5692 LINE MINIMIZER BRACKET: DX 1.23466e-06 1.37184e-06 DU -0.00107947 2.99232e-05 DUDX 7.06881 12.5702 18.6877 PRESSURE: 3344 -4090.75 -1.56802 -14.4417 -1.56802 -4115.42 53.9007 -14.4417 53.9007 -3516.75 GPRESSURE: 3344 -4097.83 -3.29653 -13.8888 -2.76794 -4127.61 54.2132 -9.71699 53.7841 -3521.27 ENERGY: 3344 3153.4575 4017.0787 5596.3286 12.1163 -109497.0259 4859.4276 0.0000 0.0000 0.0000 -91858.6171 0.0000 -91858.6171 -91858.6171 0.0000 -3907.6436 -3915.5696 373612.4489 -3907.6436 -3915.5696 LINE MINIMIZER REDUCING GRADIENT FROM 5112.22 TO 5.11222 PRESSURE: 3345 -4090.81 -0.747925 -15.9257 -0.747925 -4113.89 54.0615 -15.9257 54.0615 -3515.54 GPRESSURE: 3345 -4098.81 -2.52515 -16.3356 -1.46436 -4126.27 54.5882 -12.0513 53.6894 -3520.78 ENERGY: 3345 3152.7024 4017.1600 5596.3076 12.1118 -109498.7693 4860.0171 0.0000 0.0000 0.0000 -91860.4704 0.0000 -91860.4704 -91860.4704 0.0000 -3906.7478 -3915.2861 373612.4489 -3906.7478 -3915.2861 PRESSURE: 3346 -4091.32 0.0613611 -17.4046 0.0613611 -4112.74 54.187 -17.4046 54.187 -3514.66 GPRESSURE: 3346 -4099.87 -1.78273 -18.7748 -0.191716 -4124.98 54.9181 -14.3865 53.56 -3520.24 ENERGY: 3346 3152.6323 4017.4712 5596.2973 12.1215 -109500.5246 4860.6747 0.0000 0.0000 0.0000 -91861.3276 0.0000 -91861.3276 -91861.3276 0.0000 -3906.2399 -3915.0285 373612.4489 -3906.2399 -3915.0285 PRESSURE: 3347 -4093.45 1.79479 -20.3047 1.79479 -4111.49 54.663 -20.3047 54.663 -3514.04 GPRESSURE: 3347 -4101.96 -0.256164 -23.5952 2.41008 -4122.42 55.8018 -18.9953 53.5345 -3519.2 ENERGY: 3347 3154.5512 4018.7840 5596.3086 12.1838 -109504.0120 4862.1958 0.0000 0.0000 0.0000 -91859.9886 0.0000 -91859.9886 -91859.9886 0.0000 -3906.3254 -3914.5264 373612.4489 -3906.3254 -3914.5264 LINE MINIMIZER BRACKET: DX 0.000452632 0.000905263 DU -0.857258 1.33906 DUDX -2935.69 -755.671 3616.98 PRESSURE: 3348 -4091.58 0.358459 -17.9119 0.358459 -4112.42 54.2519 -17.9119 54.2519 -3514.4 GPRESSURE: 3348 -4100.23 -1.51494 -19.6061 0.256835 -4124.53 55.0562 -15.1824 53.5384 -3520.02 ENERGY: 3348 3152.7637 4017.6285 5596.2962 12.1280 -109501.1006 4860.9125 0.0000 0.0000 0.0000 -91861.3717 0.0000 -91861.3717 -91861.3717 0.0000 -3906.1348 -3914.9257 373612.4489 -3906.1348 -3914.9257 LINE MINIMIZER BRACKET: DX 0.000153047 0.000752216 DU -0.0440244 1.38308 DUDX -755.671 -17.641 3616.98 PRESSURE: 3349 -4091.71 0.515786 -18.1487 0.515786 -4112.29 54.3117 -18.1487 54.3117 -3514.34 GPRESSURE: 3349 -4100.39 -1.37189 -20.0041 0.489402 -4124.32 55.1492 -15.5604 53.5578 -3519.96 ENERGY: 3349 3152.8571 4017.7155 5596.2961 12.1318 -109501.3962 4861.0322 0.0000 0.0000 0.0000 -91861.3636 0.0000 -91861.3636 -91861.3636 0.0000 -3906.1120 -3914.8890 373612.4489 -3906.1120 -3914.8890 LINE MINIMIZER BRACKET: DX 0.000153047 7.52216e-05 DU -0.0440244 0.00810403 DUDX -755.671 -17.641 345.19 PRESSURE: 3350 -4091.58 0.376565 -17.9357 0.376565 -4112.4 54.257 -17.9357 54.257 -3514.39 GPRESSURE: 3350 -4100.24 -1.49814 -19.6466 0.282783 -4124.51 55.0647 -15.2202 53.5395 -3520.01 TIMING: 3350 CPU: 544.728, 0.157413/step Wall: 544.728, 0.157413/step, 0.0284218 hours remaining, 2588.101562 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 3152.7722 4017.6369 5596.2961 12.1284 -109501.1252 4860.9244 0.0000 0.0000 0.0000 -91861.3672 0.0000 -91861.3672 -91861.3672 0.0000 -3906.1270 -3914.9170 373612.4489 -3906.1270 -3914.9170 LINE MINIMIZER BRACKET: DX 0.000153047 7.52216e-06 DU -0.0440244 0.00450553 DUDX -755.671 -17.641 18.6242 PRESSURE: 3351 -4091.58 0.359849 -17.9144 0.359849 -4112.42 54.2522 -17.9144 54.2522 -3514.4 GPRESSURE: 3351 -4100.23 -1.51369 -19.6102 0.258965 -4124.53 55.0569 -15.1862 53.5383 -3520.02 ENERGY: 3351 3152.7646 4017.6294 5596.2962 12.1281 -109501.1035 4860.9137 0.0000 0.0000 0.0000 -91861.3717 0.0000 -91861.3717 -91861.3717 0.0000 -3906.1345 -3914.9253 373612.4489 -3906.1345 -3914.9253 LINE MINIMIZER BRACKET: DX 7.52216e-07 6.76994e-06 DU -8.44727e-06 0.00451397 DUDX -17.641 -14.0129 18.6242 PRESSURE: 3352 -4091.58 0.36095 -17.9164 0.36095 -4112.42 54.2517 -17.9164 54.2517 -3514.4 GPRESSURE: 3352 -4100.23 -1.51264 -19.6137 0.261037 -4124.53 55.0566 -15.1893 53.5374 -3520.02 ENERGY: 3352 3152.7653 4017.6301 5596.2962 12.1281 -109501.1073 4860.9147 0.0000 0.0000 0.0000 -91861.3729 0.0000 -91861.3729 -91861.3729 0.0000 -3906.1354 -3914.9261 373612.4489 -3906.1354 -3914.9261 LINE MINIMIZER BRACKET: DX 6.76994e-07 6.09295e-06 DU -0.0012012 0.00571517 DUDX -14.0129 -10.7432 18.6242 PRESSURE: 3353 -4091.58 0.36321 -17.9162 0.36321 -4112.42 54.2534 -17.9162 54.2534 -3514.4 GPRESSURE: 3353 -4100.23 -1.51043 -19.615 0.263889 -4124.53 55.0585 -15.1903 53.5389 -3520.01 ENERGY: 3353 3152.7660 4017.6308 5596.2962 12.1281 -109501.1079 4860.9157 0.0000 0.0000 0.0000 -91861.3711 0.0000 -91861.3711 -91861.3711 0.0000 -3906.1333 -3914.9239 373612.4489 -3906.1333 -3914.9239 LINE MINIMIZER BRACKET: DX 6.76994e-07 6.09295e-07 DU -0.0012012 0.0017329 DUDX -14.0129 -10.7432 -7.80467 PRESSURE: 3354 -4091.58 0.360951 -17.9164 0.360951 -4112.42 54.2517 -17.9164 54.2517 -3514.4 GPRESSURE: 3354 -4100.23 -1.51264 -19.6137 0.261038 -4124.53 55.0566 -15.1893 53.5374 -3520.02 ENERGY: 3354 3152.7653 4017.6301 5596.2962 12.1281 -109501.1073 4860.9147 0.0000 0.0000 0.0000 -91861.3729 0.0000 -91861.3729 -91861.3729 0.0000 -3906.1354 -3914.9261 373612.4489 -3906.1354 -3914.9261 LINE MINIMIZER REDUCING GRADIENT FROM 5224.25 TO 5.22425 PRESSURE: 3355 -4094.63 0.257762 -15.1967 0.257762 -4117.8 53.8051 -15.1967 53.8051 -3514.55 GPRESSURE: 3355 -4099.66 -1.80196 -17.9402 -0.144382 -4125.72 54.1565 -14.1517 53.1641 -3518.73 ENERGY: 3355 3154.0421 4017.2533 5596.2103 12.1351 -109504.2651 4861.4959 0.0000 0.0000 0.0000 -91863.1283 0.0000 -91863.1283 -91863.1283 0.0000 -3908.9922 -3914.6998 373612.4489 -3908.9922 -3914.6998 PRESSURE: 3356 -4098.21 0.15892 -12.4328 0.15892 -4123.6 53.3246 -12.4328 53.3246 -3515.13 GPRESSURE: 3356 -4099.25 -2.10669 -16.2289 -0.568861 -4126.98 53.2147 -13.0729 52.7556 -3517.5 ENERGY: 3356 3155.9800 4017.1063 5596.1407 12.1718 -109507.5134 4862.1400 0.0000 0.0000 0.0000 -91863.9746 0.0000 -91863.9746 -91863.9746 0.0000 -3912.3153 -3914.5761 373612.4489 -3912.3153 -3914.5761 PRESSURE: 3357 -4106.6 0.0160327 -6.88133 0.0160327 -4136.48 52.2835 -6.88133 52.2835 -3517.54 GPRESSURE: 3357 -4098.54 -2.72629 -12.7836 -1.41142 -4129.75 51.2337 -10.904 51.8507 -3515.16 ENERGY: 3357 3161.8418 4017.5028 5596.0512 12.3344 -109514.1363 4863.6198 0.0000 0.0000 0.0000 -91862.7862 0.0000 -91862.7862 -91862.7862 0.0000 -3920.2077 -3914.4817 373612.4489 -3920.2077 -3914.4817 LINE MINIMIZER BRACKET: DX 0.000439783 0.000879565 DU -0.846295 1.18844 DUDX -3006.51 -785.027 3673.72 PRESSURE: 3358 -4099.61 0.147047 -11.4082 0.147047 -4125.83 53.118 -11.4082 53.118 -3515.46 GPRESSURE: 3358 -4099.09 -2.20066 -15.5901 -0.703081 -4127.45 52.8377 -12.6691 52.5761 -3517.06 ENERGY: 3358 3156.8583 4017.1101 5596.1193 12.1927 -109508.7092 4862.3927 0.0000 0.0000 0.0000 -91864.0361 0.0000 -91864.0361 -91864.0361 0.0000 -3913.6320 -3914.5328 373612.4489 -3913.6320 -3914.5328 LINE MINIMIZER BRACKET: DX 0.000161615 0.00071795 DU -0.0614471 1.24989 DUDX -785.027 32.4173 3673.72 PRESSURE: 3359 -4099.47 0.143835 -11.518 0.143835 -4125.6 53.1405 -11.518 53.1405 -3515.42 GPRESSURE: 3359 -4099.11 -2.19476 -15.6614 -0.693597 -4127.4 52.877 -12.7161 52.5961 -3517.1 ENERGY: 3359 3156.7665 4017.1083 5596.1213 12.1904 -109508.5882 4862.3670 0.0000 0.0000 0.0000 -91864.0346 0.0000 -91864.0346 -91864.0346 0.0000 -3913.4966 -3914.5360 373612.4489 -3913.4966 -3914.5360 LINE MINIMIZER BRACKET: DX 1.61615e-05 0.00071795 DU -0.00146666 1.24989 DUDX -49.4131 32.4173 3673.72 PRESSURE: 3360 -4099.59 0.145314 -11.4225 0.145314 -4125.8 53.1173 -11.4225 53.1173 -3515.46 GPRESSURE: 3360 -4099.09 -2.20132 -15.5993 -0.703225 -4127.45 52.8391 -12.6751 52.5751 -3517.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3360 3156.8462 4017.1098 5596.1196 12.1924 -109508.6944 4862.3893 0.0000 0.0000 0.0000 -91864.0371 0.0000 -91864.0371 -91864.0371 0.0000 -3913.6154 -3914.5343 373612.4489 -3913.6154 -3914.5343 LINE MINIMIZER BRACKET: DX 1.40347e-05 2.12683e-06 DU -0.00253024 0.00106358 DUDX -49.4131 21.65 32.4173 PRESSURE: 3361 -4099.58 0.148653 -11.4327 0.148653 -4125.78 53.1193 -11.4327 53.1193 -3515.45 GPRESSURE: 3361 -4099.1 -2.1971 -15.6062 -0.698882 -4127.45 52.8427 -12.6798 52.577 -3517.07 ENERGY: 3361 3156.8382 4017.1097 5596.1198 12.1922 -109508.6871 4862.3871 0.0000 0.0000 0.0000 -91864.0403 0.0000 -91864.0403 -91864.0403 0.0000 -3913.6069 -3914.5378 373612.4489 -3913.6069 -3914.5378 LINE MINIMIZER BRACKET: DX 1.26312e-05 1.40347e-06 DU -0.00564364 0.0031134 DUDX -49.4131 14.5358 21.65 PRESSURE: 3362 -4099.58 0.149052 -11.4443 0.149052 -4125.77 53.1255 -11.4443 53.1255 -3515.45 GPRESSURE: 3362 -4099.1 -2.19592 -15.6149 -0.697556 -4127.44 52.8503 -12.6866 52.5832 -3517.07 ENERGY: 3362 3156.8310 4017.1095 5596.1199 12.1920 -109508.6796 4862.3851 0.0000 0.0000 0.0000 -91864.0421 0.0000 -91864.0421 -91864.0421 0.0000 -3913.5984 -3914.5401 373612.4489 -3913.5984 -3914.5401 LINE MINIMIZER BRACKET: DX 1.13681e-05 1.26312e-06 DU -0.00750242 0.00185878 DUDX -49.4131 8.1347 14.5358 PRESSURE: 3363 -4099.57 0.14937 -11.4524 0.14937 -4125.75 53.1269 -11.4524 53.1269 -3515.45 GPRESSURE: 3363 -4099.1 -2.19507 -15.6203 -0.696361 -4127.44 52.8529 -12.6902 52.5844 -3517.08 ENERGY: 3363 3156.8245 4017.1094 5596.1201 12.1918 -109508.6702 4862.3833 0.0000 0.0000 0.0000 -91864.0411 0.0000 -91864.0411 -91864.0411 0.0000 -3913.5878 -3914.5394 373612.4489 -3913.5878 -3914.5394 LINE MINIMIZER BRACKET: DX 1.13681e-06 1.26312e-06 DU -0.000993121 0.00185878 DUDX 2.38725 8.1347 14.5358 PRESSURE: 3364 -4099.58 0.149052 -11.4443 0.149052 -4125.77 53.1255 -11.4443 53.1255 -3515.45 GPRESSURE: 3364 -4099.1 -2.19591 -15.6149 -0.697556 -4127.44 52.8503 -12.6866 52.5832 -3517.07 ENERGY: 3364 3156.8310 4017.1095 5596.1199 12.1920 -109508.6796 4862.3851 0.0000 0.0000 0.0000 -91864.0421 0.0000 -91864.0421 -91864.0421 0.0000 -3913.5984 -3914.5401 373612.4489 -3913.5984 -3914.5401 LINE MINIMIZER REDUCING GRADIENT FROM 4175.26 TO 4.17526 PRESSURE: 3365 -4099.58 0.869425 -13.2241 0.869425 -4127.13 52.248 -13.2241 52.248 -3517.66 GPRESSURE: 3365 -4096.99 -0.917283 -16.4173 0.0849101 -4127.12 52.022 -14.125 52.3604 -3516.73 ENERGY: 3365 3157.1013 4015.8855 5596.0497 12.2484 -109509.9908 4863.0198 0.0000 0.0000 0.0000 -91865.6861 0.0000 -91865.6861 -91865.6861 0.0000 -3914.7891 -3913.6158 373612.4489 -3914.7891 -3913.6158 PRESSURE: 3366 -4099.84 1.58366 -14.9705 1.58366 -4128.83 51.3998 -14.9705 51.3998 -3520.2 GPRESSURE: 3366 -4094.85 0.343163 -17.1883 0.852322 -4126.87 51.218 -15.5287 52.1621 -3516.42 ENERGY: 3366 3157.8497 4014.8462 5595.9911 12.3270 -109511.3246 4863.7036 0.0000 0.0000 0.0000 -91866.6069 0.0000 -91866.6069 -91866.6069 0.0000 -3916.2897 -3912.7118 373612.4489 -3916.2897 -3912.7118 PRESSURE: 3367 -4101.25 3.04085 -18.5012 3.04085 -4133.07 49.638 -18.5012 49.638 -3526.23 GPRESSURE: 3367 -4090.56 2.84296 -18.7796 2.37882 -4126.34 49.5114 -18.3814 51.682 -3515.89 ENERGY: 3367 3160.7818 4013.3214 5595.9091 12.5506 -109514.0265 4865.2209 0.0000 0.0000 0.0000 -91866.2428 0.0000 -91866.2428 -91866.2428 0.0000 -3920.1843 -3910.9294 373612.4489 -3920.1843 -3910.9294 LINE MINIMIZER BRACKET: DX 0.000477894 0.000955787 DU -0.920821 0.364138 DUDX -2651.05 -1125.51 1930.95 PRESSURE: 3368 -4100.24 2.14714 -16.2965 2.14714 -4130.29 50.7439 -16.2965 50.7439 -3522.28 GPRESSURE: 3368 -4093.25 1.3037 -17.7878 1.44856 -4126.67 50.5879 -16.6004 51.9872 -3516.19 ENERGY: 3368 3158.7210 4014.1902 5595.9550 12.4001 -109512.3286 4864.2469 0.0000 0.0000 0.0000 -91866.8153 0.0000 -91866.8153 -91866.8153 0.0000 -3917.6052 -3912.0403 373612.4489 -3917.6052 -3912.0403 LINE MINIMIZER BRACKET: DX 0.000357037 0.00059875 DU -0.208358 0.572496 DUDX -1125.51 15.2568 1930.95 PRESSURE: 3369 -4100.19 2.08653 -16.1668 2.08653 -4130.14 50.8079 -16.1668 50.8079 -3522.07 GPRESSURE: 3369 -4093.41 1.20429 -17.7311 1.38519 -4126.69 50.6494 -16.4957 52.0029 -3516.21 ENERGY: 3369 3158.6219 4014.2512 5595.9583 12.3922 -109512.2264 4864.1913 0.0000 0.0000 0.0000 -91866.8114 0.0000 -91866.8114 -91866.8114 0.0000 -3917.4646 -3912.1052 373612.4489 -3917.4646 -3912.1052 LINE MINIMIZER BRACKET: DX 3.57037e-05 0.00059875 DU -0.00385401 0.572496 DUDX -98.8344 15.2568 1930.95 PRESSURE: 3370 -4100.23 2.14139 -16.2836 2.14139 -4130.28 50.752 -16.2836 50.752 -3522.27 GPRESSURE: 3370 -4093.27 1.29425 -17.7825 1.44255 -4126.68 50.596 -16.5899 51.9905 -3516.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370 3158.7110 4014.1963 5595.9553 12.3993 -109512.3206 4864.2413 0.0000 0.0000 0.0000 -91866.8173 0.0000 -91866.8173 -91866.8173 0.0000 -3917.5934 -3912.0492 373612.4489 -3917.5934 -3912.0492 LINE MINIMIZER BRACKET: DX 3.21334e-05 3.57037e-06 DU -0.00589639 0.00204238 DUDX -98.8344 3.84072 15.2568 LINE MINIMIZER REDUCING GRADIENT FROM 4377.81 TO 4.37781 PRESSURE: 3371 -4100.05 1.02548 -17.2607 1.02548 -4128.46 50.7088 -17.2607 50.7088 -3520.41 GPRESSURE: 3371 -4093.89 0.522727 -18.4038 0.557281 -4125.97 51.0297 -17.3351 52.3557 -3515.19 ENERGY: 3371 3157.7749 4012.9909 5595.9224 12.3922 -109512.2813 4864.7788 0.0000 0.0000 0.0000 -91868.4221 0.0000 -91868.4221 -91868.4221 0.0000 -3916.3085 -3911.6823 373612.4489 -3916.3085 -3911.6823 PRESSURE: 3372 -4100.31 -0.0874149 -18.2366 -0.0874149 -4127.02 50.6743 -18.2366 50.6743 -3518.89 GPRESSURE: 3372 -4094.64 -0.261153 -19.0189 -0.328995 -4125.37 51.4671 -18.0809 52.7289 -3514.22 ENERGY: 3372 3157.3000 4011.9693 5595.9002 12.4008 -109512.3317 4865.3644 0.0000 0.0000 0.0000 -91869.3970 0.0000 -91869.3970 -91869.3970 0.0000 -3915.4052 -3911.4080 373612.4489 -3915.4052 -3911.4080 PRESSURE: 3373 -4101.58 -2.25744 -20.2553 -2.25744 -4124.89 50.5667 -20.2553 50.5667 -3516.61 GPRESSURE: 3373 -4095.99 -1.7995 -20.3065 -2.08238 -4124.06 52.2869 -19.628 53.4265 -3512.19 ENERGY: 3373 3157.7349 4010.4769 5595.8880 12.4651 -109512.3337 4866.6822 0.0000 0.0000 0.0000 -91869.0866 0.0000 -91869.0866 -91869.0866 0.0000 -3914.3601 -3910.7485 373612.4489 -3914.3601 -3910.7485 LINE MINIMIZER BRACKET: DX 0.000450617 0.000901234 DU -0.974916 0.310462 DUDX -2820.18 -1260.95 1863.97 PRESSURE: 3374 -4100.7 -0.934676 -19.0104 -0.934676 -4126.04 50.6103 -19.0104 50.6103 -3517.86 GPRESSURE: 3374 -4095.21 -0.853948 -19.5063 -1.01068 -4124.84 51.7673 -18.6718 52.9833 -3513.43 ENERGY: 3374 3157.2505 4011.2958 5595.8903 12.4186 -109512.3399 4865.8584 0.0000 0.0000 0.0000 -91869.6264 0.0000 -91869.6264 -91869.6264 0.0000 -3914.8652 -3911.1570 373612.4489 -3914.8652 -3911.1570 LINE MINIMIZER BRACKET: DX 0.000353926 0.000547308 DU -0.229376 0.539838 DUDX -1260.95 -34.794 1863.97 PRESSURE: 3375 -4100.74 -1.07141 -19.129 -1.07141 -4125.89 50.6113 -19.129 50.6113 -3517.72 GPRESSURE: 3375 -4095.26 -0.951453 -19.5814 -1.12182 -4124.75 51.8256 -18.7622 53.0331 -3513.31 ENERGY: 3375 3157.2682 4011.2017 5595.8894 12.4222 -109512.3298 4865.9375 0.0000 0.0000 0.0000 -91869.6108 0.0000 -91869.6108 -91869.6108 0.0000 -3914.7858 -3911.1066 373612.4489 -3914.7858 -3911.1066 LINE MINIMIZER BRACKET: DX 0.000353926 5.47308e-05 DU -0.229376 0.0155823 DUDX -1260.95 -34.794 154.871 PRESSURE: 3376 -4100.7 -0.948263 -19.0219 -0.948263 -4126.02 50.6112 -19.0219 50.6112 -3517.84 GPRESSURE: 3376 -4095.21 -0.863679 -19.5136 -1.02178 -4124.83 51.7741 -18.6805 52.9891 -3513.41 ENERGY: 3376 3157.2519 4011.2862 5595.8902 12.4189 -109512.3372 4865.8662 0.0000 0.0000 0.0000 -91869.6236 0.0000 -91869.6236 -91869.6236 0.0000 -3914.8553 -3911.1502 373612.4489 -3914.8553 -3911.1502 LINE MINIMIZER BRACKET: DX 0.000353926 5.47308e-06 DU -0.229376 0.00277852 DUDX -1260.95 -34.794 -15.8339 PRESSURE: 3377 -4100.7 -0.934677 -19.0104 -0.934677 -4126.04 50.6103 -19.0104 50.6103 -3517.86 GPRESSURE: 3377 -4095.21 -0.853953 -19.5063 -1.01069 -4124.84 51.7673 -18.6718 52.9833 -3513.43 ENERGY: 3377 3157.2505 4011.2958 5595.8903 12.4186 -109512.3399 4865.8584 0.0000 0.0000 0.0000 -91869.6264 0.0000 -91869.6264 -91869.6264 0.0000 -3914.8652 -3911.1570 373612.4489 -3914.8652 -3911.1570 LINE MINIMIZER REDUCING GRADIENT FROM 5112.84 TO 5.11284 PRESSURE: 3378 -4097.39 -0.0956266 -17.1936 -0.0956266 -4125.8 49.7589 -17.1936 49.7589 -3517.48 GPRESSURE: 3378 -4091.94 0.520585 -17.7969 0.248037 -4123.36 51.1237 -17.414 52.5424 -3513.44 ENERGY: 3378 3157.1681 4010.5236 5595.9146 12.3369 -109513.6990 4866.5095 0.0000 0.0000 0.0000 -91871.2462 0.0000 -91871.2462 -91871.2462 0.0000 -3913.5550 -3909.5776 373612.4489 -3913.5550 -3909.5776 PRESSURE: 3379 -4094.47 0.736668 -15.3855 0.736668 -4125.98 48.8978 -15.3855 48.8978 -3517.43 GPRESSURE: 3379 -4088.72 1.87433 -16.0903 1.49477 -4121.99 50.4579 -16.1626 52.0871 -3513.45 ENERGY: 3379 3157.6805 4009.9529 5595.9528 12.2805 -109515.1041 4867.2199 0.0000 0.0000 0.0000 -91872.0176 0.0000 -91872.0176 -91872.0176 0.0000 -3912.6283 -3908.0546 373612.4489 -3912.6283 -3908.0546 PRESSURE: 3380 -4089.83 2.495 -11.6172 2.495 -4127.4 47.168 -11.6172 47.168 -3518.46 GPRESSURE: 3380 -4082.46 4.63835 -12.5064 4.05362 -4119.35 49.0809 -13.4946 51.1353 -3513.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3380 3160.4927 4009.4151 5596.0702 12.2430 -109518.0270 4868.8218 0.0000 0.0000 0.0000 -91870.9841 0.0000 -91870.9841 -91870.9841 0.0000 -3911.8976 -3905.1506 373612.4489 -3911.8976 -3905.1506 LINE MINIMIZER BRACKET: DX 0.000411085 0.000822169 DU -0.771407 1.03351 DUDX -2985.45 -854.624 3420.36 PRESSURE: 3381 -4093.43 1.08011 -14.6092 1.08011 -4126.16 48.5361 -14.6092 48.5361 -3517.57 GPRESSURE: 3381 -4087.47 2.42863 -15.3539 2.00378 -4121.45 50.1741 -15.611 51.8859 -3513.53 ENERGY: 3381 3158.0571 4009.7791 5595.9721 12.2649 -109515.7111 4867.5244 0.0000 0.0000 0.0000 -91872.1136 0.0000 -91872.1136 -91872.1136 0.0000 -3912.3883 -3907.4811 373612.4489 -3912.3883 -3907.4811 LINE MINIMIZER BRACKET: DX 0.000166372 0.000655798 DU -0.0959568 1.12946 DUDX -854.624 8.93832 3420.36 PRESSURE: 3382 -4093.55 1.04211 -14.676 1.04211 -4126.14 48.5685 -14.676 48.5685 -3517.57 GPRESSURE: 3382 -4087.61 2.36975 -15.4165 1.94929 -4121.51 50.199 -15.6558 51.9025 -3513.53 ENERGY: 3382 3158.0150 4009.7950 5595.9701 12.2662 -109515.6600 4867.4935 0.0000 0.0000 0.0000 -91872.1202 0.0000 -91872.1202 -91872.1202 0.0000 -3912.4198 -3907.5486 373612.4489 -3912.4198 -3907.5486 LINE MINIMIZER BRACKET: DX 0.000149735 1.66372e-05 DU -0.102598 0.00664136 DUDX -854.624 -77.4617 8.93832 PRESSURE: 3383 -4093.54 1.04743 -14.6684 1.04743 -4126.15 48.5649 -14.6684 48.5649 -3517.57 GPRESSURE: 3383 -4087.6 2.37723 -15.4094 1.95635 -4121.5 50.1962 -15.6504 51.9005 -3513.53 ENERGY: 3383 3158.0192 4009.7934 5595.9703 12.2661 -109515.6670 4867.4965 0.0000 0.0000 0.0000 -91872.1215 0.0000 -91872.1215 -91872.1215 0.0000 -3912.4186 -3907.5439 373612.4489 -3912.4186 -3907.5439 LINE MINIMIZER BRACKET: DX 1.66372e-06 1.49735e-05 DU -0.00130785 0.00794922 DUDX -77.4617 -68.8269 8.93832 PRESSURE: 3384 -4093.52 1.04615 -14.6631 1.04615 -4126.15 48.5627 -14.6631 48.5627 -3517.57 GPRESSURE: 3384 -4087.58 2.37789 -15.4043 1.95655 -4121.49 50.1946 -15.6471 51.8992 -3513.53 ENERGY: 3384 3158.0229 4009.7920 5595.9705 12.2660 -109515.6670 4867.4993 0.0000 0.0000 0.0000 -91872.1163 0.0000 -91872.1163 -91872.1163 0.0000 -3912.4110 -3907.5332 373612.4489 -3912.4110 -3907.5332 LINE MINIMIZER BRACKET: DX 1.66372e-06 1.49735e-06 DU -0.00130785 0.00516846 DUDX -77.4617 -68.8269 -61.0376 PRESSURE: 3385 -4093.54 1.04743 -14.6684 1.04743 -4126.15 48.5649 -14.6684 48.5649 -3517.57 GPRESSURE: 3385 -4087.6 2.37724 -15.4094 1.95635 -4121.5 50.1962 -15.6504 51.9005 -3513.53 ENERGY: 3385 3158.0192 4009.7934 5595.9703 12.2661 -109515.6670 4867.4965 0.0000 0.0000 0.0000 -91872.1215 0.0000 -91872.1215 -91872.1215 0.0000 -3912.4186 -3907.5439 373612.4489 -3912.4186 -3907.5439 LINE MINIMIZER REDUCING GRADIENT FROM 4586.27 TO 4.58627 PRESSURE: 3386 -4096.48 0.415222 -16.2225 0.415222 -4128.28 49.7251 -16.2225 49.7251 -3520.73 GPRESSURE: 3386 -4089.89 1.77776 -16.1985 1.36461 -4122.39 50.7218 -16.913 52.6562 -3515.15 ENERGY: 3386 3158.7026 4009.7227 5595.9728 12.2180 -109518.9422 4868.5935 0.0000 0.0000 0.0000 -91873.7326 0.0000 -91873.7326 -91873.7326 0.0000 -3915.1616 -3909.1394 373612.4489 -3915.1616 -3909.1394 PRESSURE: 3387 -4099.76 -0.214459 -17.7569 -0.214459 -4130.73 50.8597 -17.7569 50.8597 -3524.24 GPRESSURE: 3387 -4092.22 1.17115 -16.956 0.766612 -4123.31 51.2068 -18.1503 53.3828 -3516.83 ENERGY: 3387 3159.8243 4009.8124 5595.9882 12.1920 -109522.2704 4869.7447 0.0000 0.0000 0.0000 -91874.7087 0.0000 -91874.7087 -91874.7087 0.0000 -3918.2442 -3910.7837 373612.4489 -3918.2442 -3910.7837 PRESSURE: 3388 -4107.08 -1.45574 -20.9067 -1.45574 -4136.5 53.1361 -20.9067 53.1361 -3532.02 GPRESSURE: 3388 -4096.73 -0.0532956 -18.5202 -0.434249 -4125.13 52.1503 -20.6659 54.82 -3520.07 ENERGY: 3388 3163.3846 4010.4732 5596.0577 12.2059 -109528.8676 4872.2135 0.0000 0.0000 0.0000 -91874.5327 0.0000 -91874.5327 -91874.5327 0.0000 -3925.1997 -3913.9739 373612.4489 -3925.1997 -3913.9739 LINE MINIMIZER BRACKET: DX 0.000428149 0.000856299 DU -0.976174 0.175982 DUDX -3019 -1448.86 1702.76 PRESSURE: 3389 -4102.76 -0.744973 -19.1156 -0.744973 -4133.06 51.863 -19.1156 51.863 -3527.49 GPRESSURE: 3389 -4094.14 0.652233 -17.6254 0.25565 -4124.05 51.6326 -19.2353 54.0221 -3518.23 ENERGY: 3389 3161.1670 4010.0227 5596.0123 12.1873 -109525.1149 4870.7982 0.0000 0.0000 0.0000 -91874.9274 0.0000 -91874.9274 -91874.9274 0.0000 -3921.1046 -3912.1398 373612.4489 -3921.1046 -3912.1398 LINE MINIMIZER BRACKET: DX 0.000374963 0.000481336 DU -0.218686 0.394667 DUDX -1448.86 -70.8966 1702.76 PRESSURE: 3390 -4103.19 -0.813433 -19.2883 -0.813433 -4133.37 51.9808 -19.2883 51.9808 -3527.92 GPRESSURE: 3390 -4094.41 0.583576 -17.7099 0.188577 -4124.14 51.6767 -19.374 54.0932 -3518.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3390 3161.3638 4010.0586 5596.0161 12.1879 -109525.4862 4870.9365 0.0000 0.0000 0.0000 -91874.9232 0.0000 -91874.9232 -91874.9232 0.0000 -3921.4938 -3912.3203 373612.4489 -3921.4938 -3912.3203 LINE MINIMIZER BRACKET: DX 0.000374963 4.81336e-05 DU -0.218686 0.00418929 DUDX -1448.86 -70.8966 106.284 PRESSURE: 3391 -4102.86 -0.760375 -19.1566 -0.760375 -4133.13 51.8926 -19.1566 51.8926 -3527.6 GPRESSURE: 3391 -4094.2 0.636621 -17.6463 0.240766 -4124.07 51.6456 -19.2687 54.0412 -3518.28 ENERGY: 3391 3161.2107 4010.0306 5596.0132 12.1874 -109525.2013 4870.8292 0.0000 0.0000 0.0000 -91874.9302 0.0000 -91874.9302 -91874.9302 0.0000 -3921.1948 -3912.1834 373612.4489 -3921.1948 -3912.1834 LINE MINIMIZER BRACKET: DX 1.08038e-05 3.73298e-05 DU -0.00282782 0.0070171 DUDX -70.8966 -31.1396 106.284 PRESSURE: 3392 -4102.89 -0.765173 -19.1733 -0.765173 -4133.15 51.8972 -19.1733 51.8972 -3527.63 GPRESSURE: 3392 -4094.22 0.632215 -17.6561 0.235757 -4124.08 51.6448 -19.2828 54.0424 -3518.3 ENERGY: 3392 3161.2258 4010.0334 5596.0135 12.1874 -109525.2310 4870.8399 0.0000 0.0000 0.0000 -91874.9310 0.0000 -91874.9310 -91874.9310 0.0000 -3921.2259 -3912.1984 373612.4489 -3921.2259 -3912.1984 LINE MINIMIZER BRACKET: DX 3.73298e-06 3.35969e-05 DU -0.000757524 0.00777463 DUDX -31.1396 -17.3949 106.284 PRESSURE: 3393 -4102.92 -0.770473 -19.1854 -0.770473 -4133.18 51.9064 -19.1854 51.9064 -3527.66 GPRESSURE: 3393 -4094.24 0.626973 -17.662 0.230624 -4124.08 51.6488 -19.2925 54.0483 -3518.31 ENERGY: 3393 3161.2395 4010.0358 5596.0137 12.1875 -109525.2575 4870.8495 0.0000 0.0000 0.0000 -91874.9314 0.0000 -91874.9314 -91874.9314 0.0000 -3921.2536 -3912.2116 373612.4489 -3921.2536 -3912.2116 LINE MINIMIZER BRACKET: DX 3.35969e-06 3.02372e-05 DU -0.000439878 0.00821451 DUDX -17.3949 -5.03429 106.284 PRESSURE: 3394 -4102.95 -0.77816 -19.1973 -0.77816 -4133.2 51.9108 -19.1973 51.9108 -3527.69 GPRESSURE: 3394 -4094.26 0.619118 -17.6682 0.223231 -4124.09 51.6482 -19.3022 54.0498 -3518.32 ENERGY: 3394 3161.2518 4010.0381 5596.0140 12.1875 -109525.2833 4870.8582 0.0000 0.0000 0.0000 -91874.9336 0.0000 -91874.9336 -91874.9336 0.0000 -3921.2806 -3912.2253 373612.4489 -3921.2806 -3912.2253 LINE MINIMIZER BRACKET: DX 3.02372e-06 2.72134e-05 DU -0.00220696 0.0104215 DUDX -5.03429 6.08097 106.284 PRESSURE: 3395 -4102.95 -0.777703 -19.1962 -0.777703 -4133.2 51.91 -19.1962 51.91 -3527.68 GPRESSURE: 3395 -4094.26 0.619538 -17.6676 0.223679 -4124.09 51.6478 -19.3013 54.0493 -3518.32 ENERGY: 3395 3161.2506 4010.0379 5596.0139 12.1875 -109525.2809 4870.8574 0.0000 0.0000 0.0000 -91874.9336 0.0000 -91874.9336 -91874.9336 0.0000 -3921.2781 -3912.2242 373612.4489 -3921.2781 -3912.2242 LINE MINIMIZER BRACKET: DX 3.02372e-07 2.72134e-05 DU -1.0237e-05 0.0104215 DUDX 4.96853 6.08097 106.284 PRESSURE: 3396 -4102.95 -0.77816 -19.1973 -0.77816 -4133.2 51.9108 -19.1973 51.9108 -3527.69 GPRESSURE: 3396 -4094.26 0.619118 -17.6682 0.223231 -4124.09 51.6482 -19.3022 54.0498 -3518.32 ENERGY: 3396 3161.2518 4010.0381 5596.0140 12.1875 -109525.2833 4870.8582 0.0000 0.0000 0.0000 -91874.9336 0.0000 -91874.9336 -91874.9336 0.0000 -3921.2806 -3912.2253 373612.4489 -3921.2806 -3912.2253 LINE MINIMIZER REDUCING GRADIENT FROM 4629.25 TO 4.62925 PRESSURE: 3397 -4100.83 -1.48297 -19.983 -1.48297 -4128.37 52.28 -19.983 52.28 -3524.99 GPRESSURE: 3397 -4092.76 -0.191347 -17.9935 -0.364585 -4121.17 51.4578 -20.0821 53.6799 -3517.59 ENERGY: 3397 3160.4293 4010.5533 5595.9597 12.1644 -109527.1953 4871.5814 0.0000 0.0000 0.0000 -91876.5071 0.0000 -91876.5071 -91876.5071 0.0000 -3918.0629 -3910.5049 373612.4489 -3918.0629 -3910.5049 PRESSURE: 3398 -4098.96 -2.23406 -20.8057 -2.23406 -4123.82 52.6936 -20.8057 52.6936 -3522.57 GPRESSURE: 3398 -4091.21 -1.0592 -18.3326 -1.00404 -4118.21 51.2981 -20.8806 53.3421 -3516.86 ENERGY: 3398 3160.0393 4011.2389 5595.9157 12.1550 -109529.0982 4872.3581 0.0000 0.0000 0.0000 -91877.3912 0.0000 -91877.3912 -91877.3912 0.0000 -3915.1165 -3908.7604 373612.4489 -3915.1165 -3908.7604 PRESSURE: 3399 -4096.21 -3.70092 -22.472 -3.70092 -4115.74 53.5171 -22.472 53.5171 -3518.73 GPRESSURE: 3399 -4088.2 -2.78236 -18.9853 -2.25958 -4112.45 50.932 -22.446 52.633 -3515.54 ENERGY: 3399 3160.5578 4013.1214 5595.8585 12.1775 -109533.0620 4874.0749 0.0000 0.0000 0.0000 -91877.2719 0.0000 -91877.2719 -91877.2719 0.0000 -3910.2283 -3905.3992 373612.4489 -3910.2283 -3905.3992 LINE MINIMIZER BRACKET: DX 0.000412402 0.000824804 DU -0.884014 0.119295 DUDX -3021.56 -1411.8 1816.74 PRESSURE: 3400 -4097.57 -2.89254 -21.5369 -2.89254 -4120 53.0559 -21.5369 53.0559 -3520.68 GPRESSURE: 3400 -4089.84 -1.83254 -18.614 -1.56515 -4115.59 51.1294 -21.5771 53.0145 -3516.25 TIMING: 3400 CPU: 552.69, 0.159239/step Wall: 552.69, 0.159239/step, 0.0265398 hours remaining, 2587.910156 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 3160.0598 4012.0082 5595.8847 12.1584 -109530.8820 4873.1095 0.0000 0.0000 0.0000 -91877.6615 0.0000 -91877.6615 -91877.6615 0.0000 -3912.7463 -3907.2291 373612.4489 -3912.7463 -3907.2291 LINE MINIMIZER BRACKET: DX 0.000374079 0.000450725 DU -0.270297 0.389592 DUDX -1411.8 50.8444 1816.74 PRESSURE: 3401 -4097.72 -2.82104 -21.4656 -2.82104 -4120.38 53.0218 -21.4656 53.0218 -3520.88 GPRESSURE: 3401 -4090.01 -1.7481 -18.5885 -1.50216 -4115.87 51.1483 -21.5095 53.0496 -3516.34 ENERGY: 3401 3160.0417 4011.9250 5595.8874 12.1576 -109530.7253 4873.0323 0.0000 0.0000 0.0000 -91877.6813 0.0000 -91877.6813 -91877.6813 0.0000 -3912.9953 -3907.4055 373612.4489 -3912.9953 -3907.4055 LINE MINIMIZER BRACKET: DX 0.000336671 3.74079e-05 DU -0.290151 0.0198539 DUDX -1411.8 -95.581 50.8444 PRESSURE: 3402 -4097.71 -2.82627 -21.4717 -2.82627 -4120.34 53.0252 -21.4717 53.0252 -3520.86 GPRESSURE: 3402 -4090 -1.7549 -18.5902 -1.50641 -4115.84 51.1466 -21.515 53.0459 -3516.33 ENERGY: 3402 3160.0433 4011.9332 5595.8872 12.1576 -109530.7414 4873.0400 0.0000 0.0000 0.0000 -91877.6800 0.0000 -91877.6800 -91877.6800 0.0000 -3912.9708 -3907.3883 373612.4489 -3912.9708 -3907.3883 LINE MINIMIZER BRACKET: DX 0.000336671 3.74079e-06 DU -0.290151 0.00130004 DUDX -1411.8 -95.581 -80.9482 PRESSURE: 3403 -4097.72 -2.82104 -21.4656 -2.82104 -4120.38 53.0218 -21.4656 53.0218 -3520.88 GPRESSURE: 3403 -4090.01 -1.7481 -18.5885 -1.50215 -4115.87 51.1483 -21.5095 53.0496 -3516.34 ENERGY: 3403 3160.0417 4011.9250 5595.8874 12.1576 -109530.7253 4873.0323 0.0000 0.0000 0.0000 -91877.6813 0.0000 -91877.6813 -91877.6813 0.0000 -3912.9953 -3907.4055 373612.4489 -3912.9953 -3907.4055 LINE MINIMIZER REDUCING GRADIENT FROM 4529.29 TO 4.52929 PRESSURE: 3404 -4093.29 -1.79542 -20.4753 -1.79542 -4118.06 53.6976 -20.4753 53.6976 -3517.44 GPRESSURE: 3404 -4089.54 -1.33183 -17.9869 -1.13259 -4116.27 50.6233 -21.142 52.8103 -3515.84 ENERGY: 3404 3158.2199 4012.6006 5595.8449 12.1283 -109531.9048 4873.8947 0.0000 0.0000 0.0000 -91879.2164 0.0000 -91879.2164 -91879.2164 0.0000 -3909.5992 -3907.2153 373612.4489 -3909.5992 -3907.2153 PRESSURE: 3405 -4089.1 -0.715864 -19.4875 -0.715864 -4115.96 54.3572 -19.4875 54.3572 -3514.21 GPRESSURE: 3405 -4089.02 -0.864853 -17.3802 -0.715342 -4116.62 50.064 -20.7661 52.5381 -3515.28 ENERGY: 3405 3156.8824 4013.4404 5595.8141 12.1178 -109533.0283 4874.8038 0.0000 0.0000 0.0000 -91879.9699 0.0000 -91879.9699 -91879.9699 0.0000 -3906.4237 -3906.9724 373612.4489 -3906.4237 -3906.9724 PRESSURE: 3406 -4081.72 1.38383 -17.4271 1.38383 -4112.79 55.7588 -17.4271 55.7588 -3508.64 GPRESSURE: 3406 -4088.15 -0.0168766 -16.0457 0.0565544 -4117.51 48.9773 -19.8967 52.0314 -3514.24 ENERGY: 3406 3155.6599 4015.6122 5595.7883 12.1530 -109535.4125 4876.7650 0.0000 0.0000 0.0000 -91879.4340 0.0000 -91879.4340 -91879.4340 0.0000 -3901.0474 -3906.6332 373612.4489 -3901.0474 -3906.6332 LINE MINIMIZER BRACKET: DX 0.000412896 0.000825792 DU -0.753475 0.535912 DUDX -2810.56 -1090.74 2355.53 PRESSURE: 3407 -4086.62 -0.0345939 -18.8211 -0.0345939 -4114.81 54.7955 -18.8211 54.7955 -3512.38 GPRESSURE: 3407 -4088.7 -0.573478 -16.947 -0.449314 -4116.86 49.7311 -20.4802 52.3861 -3514.98 ENERGY: 3407 3156.2907 4014.0505 5595.8010 12.1207 -109533.7567 4875.3979 0.0000 0.0000 0.0000 -91880.0958 0.0000 -91880.0958 -91880.0958 0.0000 -3904.5992 -3906.8458 373612.4489 -3904.5992 -3906.8458 LINE MINIMIZER BRACKET: DX 0.000258873 0.00056692 DU -0.125924 0.661836 DUDX -1090.74 -11.4767 2355.53 PRESSURE: 3408 -4086.06 0.0921524 -18.685 0.0921524 -4114.57 54.8905 -18.685 54.8905 -3511.96 GPRESSURE: 3408 -4088.6 -0.531871 -16.8625 -0.413306 -4116.91 49.656 -20.4268 52.3506 -3514.89 ENERGY: 3408 3156.1865 4014.1928 5595.7987 12.1224 -109533.8983 4875.5305 0.0000 0.0000 0.0000 -91880.0673 0.0000 -91880.0673 -91880.0673 0.0000 -3904.1957 -3906.7993 373612.4489 -3904.1957 -3906.7993 LINE MINIMIZER BRACKET: DX 0.000258873 5.6692e-05 DU -0.125924 0.0284774 DUDX -1090.74 -11.4767 225.016 PRESSURE: 3409 -4086.56 -0.0207586 -18.8045 -0.0207586 -4114.78 54.803 -18.8045 54.803 -3512.33 GPRESSURE: 3409 -4088.68 -0.567789 -16.9356 -0.444616 -4116.86 49.7215 -20.4721 52.3807 -3514.97 ENERGY: 3409 3156.2799 4014.0646 5595.8007 12.1209 -109533.7668 4875.4111 0.0000 0.0000 0.0000 -91880.0896 0.0000 -91880.0896 -91880.0896 0.0000 -3904.5545 -3906.8372 373612.4489 -3904.5545 -3906.8372 LINE MINIMIZER BRACKET: DX 0.000258873 5.6692e-06 DU -0.125924 0.00625195 DUDX -1090.74 -11.4767 12.1657 PRESSURE: 3410 -4086.61 -0.0338513 -18.8186 -0.0338513 -4114.8 54.794 -18.8186 54.794 -3512.37 GPRESSURE: 3410 -4088.7 -0.573557 -16.945 -0.449429 -4116.85 49.7279 -20.4788 52.3832 -3514.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3410 3156.2896 4014.0520 5595.8009 12.1208 -109533.7572 4875.3992 0.0000 0.0000 0.0000 -91880.0947 0.0000 -91880.0947 -91880.0947 0.0000 -3904.5942 -3906.8443 373612.4489 -3904.5942 -3906.8443 LINE MINIMIZER BRACKET: DX 0.000258873 5.6692e-07 DU -0.125924 0.00116206 DUDX -1090.74 -11.4767 -9.10436 PRESSURE: 3411 -4086.62 -0.0345936 -18.8211 -0.0345936 -4114.81 54.7955 -18.8211 54.7955 -3512.38 GPRESSURE: 3411 -4088.7 -0.573479 -16.947 -0.449311 -4116.86 49.7311 -20.4802 52.3861 -3514.98 ENERGY: 3411 3156.2907 4014.0505 5595.8010 12.1207 -109533.7567 4875.3979 0.0000 0.0000 0.0000 -91880.0958 0.0000 -91880.0958 -91880.0958 0.0000 -3904.5992 -3906.8458 373612.4489 -3904.5992 -3906.8458 LINE MINIMIZER REDUCING GRADIENT FROM 4271.98 TO 4.27198 PRESSURE: 3412 -4083.21 -1.6916 -18.5026 -1.6916 -4111.62 55.6911 -18.5026 55.6911 -3509.26 GPRESSURE: 3412 -4087.05 -1.99632 -17.0383 -2.01939 -4113.84 50.5708 -19.7802 53.6243 -3512.89 ENERGY: 3412 3155.6678 4014.5701 5595.7388 12.1061 -109535.8520 4876.2370 0.0000 0.0000 0.0000 -91881.5322 0.0000 -91881.5322 -91881.5322 0.0000 -3901.3654 -3904.5947 373612.4489 -3901.3654 -3904.5947 PRESSURE: 3413 -4080.06 -3.32248 -18.2204 -3.32248 -4108.72 56.5976 -18.2204 56.5976 -3506.46 GPRESSURE: 3413 -4085.4 -3.39229 -17.1563 -3.56503 -4110.86 51.4095 -19.1048 54.8717 -3510.87 ENERGY: 3413 3155.5041 4015.2328 5595.6889 12.1126 -109537.9616 4877.1156 0.0000 0.0000 0.0000 -91882.3076 0.0000 -91882.3076 -91882.3076 0.0000 -3898.4129 -3902.3744 373612.4489 -3898.4129 -3902.3744 PRESSURE: 3414 -4074.55 -6.70344 -17.6731 -6.70344 -4103.87 58.4 -17.6731 58.4 -3501.73 GPRESSURE: 3414 -4082.1 -6.30937 -17.3833 -6.77475 -4105.1 53.0524 -17.7402 57.337 -3506.98 ENERGY: 3414 3156.5558 4016.9869 5595.6269 12.1891 -109542.2538 4878.9936 0.0000 0.0000 0.0000 -91881.9015 0.0000 -91881.9015 -91881.9015 0.0000 -3893.3814 -3898.0602 373612.4489 -3893.3814 -3898.0602 LINE MINIMIZER BRACKET: DX 0.000411991 0.000823982 DU -0.775488 0.406187 DUDX -2668.57 -1063.17 2156.11 PRESSURE: 3415 -4078.04 -4.47272 -18.0102 -4.47272 -4106.95 57.2048 -18.0102 57.2048 -3504.77 GPRESSURE: 3415 -4084.25 -4.38595 -17.2149 -4.65455 -4108.89 51.9652 -18.6223 55.7097 -3509.58 ENERGY: 3415 3155.6564 4015.7677 5595.6621 12.1292 -109539.4416 4877.7388 0.0000 0.0000 0.0000 -91882.4873 0.0000 -91882.4873 -91882.4873 0.0000 -3896.5887 -3900.9066 373612.4489 -3896.5887 -3900.9066 LINE MINIMIZER BRACKET: DX 0.000281479 0.000542503 DU -0.17965 0.585837 DUDX -1063.17 35.0794 2156.11 PRESSURE: 3416 -4078.25 -4.35846 -18.0265 -4.35846 -4107.14 57.145 -18.0265 57.145 -3504.95 GPRESSURE: 3416 -4084.38 -4.28786 -17.205 -4.54618 -4109.1 51.9112 -18.6656 55.6269 -3509.72 ENERGY: 3416 3155.6315 4015.7112 5595.6645 12.1271 -109539.3068 4877.6756 0.0000 0.0000 0.0000 -91882.4968 0.0000 -91882.4968 -91882.4968 0.0000 -3896.7793 -3901.0667 373612.4489 -3896.7793 -3901.0667 LINE MINIMIZER BRACKET: DX 0.000253331 2.81479e-05 DU -0.189168 0.00951771 DUDX -1063.17 -74.8257 35.0794 PRESSURE: 3417 -4078.24 -4.36821 -18.0254 -4.36821 -4107.12 57.1504 -18.0254 57.1504 -3504.93 GPRESSURE: 3417 -4084.37 -4.29604 -17.2068 -4.55543 -4109.08 51.9163 -18.6621 55.6345 -3509.71 ENERGY: 3417 3155.6339 4015.7169 5595.6643 12.1273 -109539.3221 4877.6820 0.0000 0.0000 0.0000 -91882.4978 0.0000 -91882.4978 -91882.4978 0.0000 -3896.7621 -3901.0527 373612.4489 -3896.7621 -3901.0527 LINE MINIMIZER BRACKET: DX 2.81479e-06 2.53331e-05 DU -0.00100426 0.010522 DUDX -74.8257 -63.8345 35.0794 PRESSURE: 3418 -4078.21 -4.37884 -18.0227 -4.37884 -4107.1 57.1555 -18.0227 57.1555 -3504.92 GPRESSURE: 3418 -4084.35 -4.30517 -17.2065 -4.56539 -4109.06 51.9209 -18.6569 55.6415 -3509.69 ENERGY: 3418 3155.6361 4015.7219 5595.6640 12.1275 -109539.3341 4877.6876 0.0000 0.0000 0.0000 -91882.4969 0.0000 -91882.4969 -91882.4969 0.0000 -3896.7448 -3901.0382 373612.4489 -3896.7448 -3901.0382 LINE MINIMIZER BRACKET: DX 2.81479e-06 2.53331e-06 DU -0.00100426 0.000896491 DUDX -74.8257 -63.8345 -53.958 PRESSURE: 3419 -4078.24 -4.36821 -18.0254 -4.36821 -4107.12 57.1504 -18.0254 57.1504 -3504.93 GPRESSURE: 3419 -4084.37 -4.29604 -17.2068 -4.55543 -4109.08 51.9163 -18.662 55.6345 -3509.71 ENERGY: 3419 3155.6339 4015.7169 5595.6643 12.1273 -109539.3221 4877.6820 0.0000 0.0000 0.0000 -91882.4978 0.0000 -91882.4978 -91882.4978 0.0000 -3896.7621 -3901.0526 373612.4489 -3896.7621 -3901.0526 LINE MINIMIZER REDUCING GRADIENT FROM 4799.26 TO 4.79926 PRESSURE: 3420 -4079.58 -3.02425 -16.7088 -3.02425 -4111.55 54.8555 -16.7088 54.8555 -3505.3 GPRESSURE: 3420 -4084.49 -2.76678 -15.7077 -3.20348 -4112.74 50.656 -16.7658 54.5714 -3509.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3420 3156.0688 4016.3994 5595.6109 12.1229 -109542.7424 4878.5361 0.0000 0.0000 0.0000 -91884.0042 0.0000 -91884.0042 -91884.0042 0.0000 -3898.8062 -3902.1029 373612.4489 -3898.8062 -3902.1029 PRESSURE: 3421 -4081.28 -1.62151 -15.383 -1.62151 -4116.39 52.5078 -15.383 52.5078 -3506 GPRESSURE: 3421 -4084.69 -1.17581 -14.1869 -1.7865 -4116.54 49.3383 -14.8448 53.4491 -3508.51 ENERGY: 3421 3156.9116 4017.2219 5595.5668 12.1314 -109546.2493 4879.4314 0.0000 0.0000 0.0000 -91884.9862 0.0000 -91884.9862 -91884.9862 0.0000 -3901.2216 -3903.2444 373612.4489 -3901.2216 -3903.2444 PRESSURE: 3422 -4085.62 1.13305 -12.833 1.13305 -4126.93 47.8446 -12.833 47.8446 -3508.22 GPRESSURE: 3422 -4085.16 1.96107 -11.2153 1.00936 -4124.15 46.7101 -11.0685 51.2236 -3507.38 ENERGY: 3422 3159.8245 4019.2870 5595.5060 12.1869 -109553.2893 4881.3478 0.0000 0.0000 0.0000 -91885.1372 0.0000 -91885.1372 -91885.1372 0.0000 -3906.9232 -3905.5627 373612.4489 -3906.9232 -3905.5627 PRESSURE: 3423 -4097.61 6.45972 -7.88517 6.45972 -4151.62 38.5662 -7.88517 38.5662 -3516.04 GPRESSURE: 3423 -4085.98 8.10697 -5.26599 6.50078 -4139.65 41.4583 -3.48452 46.7853 -3505.19 ENERGY: 3423 3170.6006 4025.0988 5595.4924 12.4519 -109567.4383 4885.7052 0.0000 0.0000 0.0000 -91878.0895 0.0000 -91878.0895 -91878.0895 0.0000 -3921.7578 -3910.2743 373612.4489 -3921.7578 -3910.2743 LINE MINIMIZER BRACKET: DX 0.000766666 0.00153333 DU -0.150915 7.04766 DUDX -1690.22 1436.32 7768.1 PRESSURE: 3424 -4083.6 -0.0966728 -13.9313 -0.0966728 -4122.13 49.8771 -13.9313 49.8771 -3507.1 GPRESSURE: 3424 -4084.98 0.560104 -12.5032 -0.242128 -4120.78 47.8502 -12.7121 52.186 -3507.87 ENERGY: 3424 3158.3416 4018.3099 5595.5282 12.1562 -109550.1933 4880.4841 0.0000 0.0000 0.0000 -91885.3732 0.0000 -91885.3732 -91885.3732 0.0000 -3904.2773 -3904.5424 373612.4489 -3904.2773 -3904.5424 LINE MINIMIZER BRACKET: DX 0.000429536 0.00033713 DU -0.387006 0.236091 DUDX -1690.22 59.0181 1436.32 PRESSURE: 3425 -4083.34 -0.221538 -14.0733 -0.221538 -4121.55 50.1232 -14.0733 50.1232 -3506.97 GPRESSURE: 3425 -4084.94 0.414862 -12.6686 -0.370153 -4120.36 47.9826 -12.9226 52.296 -3507.93 ENERGY: 3425 3158.1755 4018.1932 5595.5316 12.1530 -109549.8000 4880.3765 0.0000 0.0000 0.0000 -91885.3703 0.0000 -91885.3703 -91885.3703 0.0000 -3903.9570 -3904.4136 373612.4489 -3903.9570 -3904.4136 LINE MINIMIZER BRACKET: DX 4.29536e-05 0.00033713 DU -0.00291793 0.236091 DUDX -116.216 59.0181 1436.32 PRESSURE: 3426 -4083.54 -0.12366 -13.9639 -0.12366 -4122 49.935 -13.9639 49.935 -3507.07 GPRESSURE: 3426 -4084.97 0.528642 -12.5411 -0.269612 -4120.68 47.8816 -12.76 52.2123 -3507.88 ENERGY: 3426 3158.3025 4018.2826 5595.5290 12.1554 -109550.0994 4880.4591 0.0000 0.0000 0.0000 -91885.3708 0.0000 -91885.3708 -91885.3708 0.0000 -3904.2001 -3904.5103 373612.4489 -3904.2001 -3904.5103 LINE MINIMIZER BRACKET: DX 9.98439e-06 0.00033713 DU -0.0024456 0.236091 DUDX 18.2796 59.0181 1436.32 PRESSURE: 3427 -4083.6 -0.0966728 -13.9313 -0.0966728 -4122.13 49.8771 -13.9313 49.8771 -3507.1 GPRESSURE: 3427 -4084.98 0.560104 -12.5032 -0.242128 -4120.78 47.8502 -12.7121 52.186 -3507.87 ENERGY: 3427 3158.3416 4018.3099 5595.5282 12.1562 -109550.1933 4880.4841 0.0000 0.0000 0.0000 -91885.3732 0.0000 -91885.3732 -91885.3732 0.0000 -3904.2773 -3904.5424 373612.4489 -3904.2773 -3904.5424 LINE MINIMIZER REDUCING GRADIENT FROM 4897.53 TO 4.89753 PRESSURE: 3428 -4084.12 -1.00141 -13.8145 -1.00141 -4117.99 52.4242 -13.8145 52.4242 -3506.28 GPRESSURE: 3428 -4084.31 0.545755 -11.1283 -1.27833 -4117.28 51.0529 -12.5922 55.7056 -3506.51 ENERGY: 3428 3157.9842 4018.0619 5595.4464 12.0965 -109553.6338 4882.2247 0.0000 0.0000 0.0000 -91887.8201 0.0000 -91887.8201 -91887.8201 0.0000 -3902.7976 -3902.7016 373612.4489 -3902.7976 -3902.7016 PRESSURE: 3429 -4085.88 -1.96553 -13.7435 -1.96553 -4115.18 55.0186 -13.7435 55.0186 -3506.71 GPRESSURE: 3429 -4083.66 0.464172 -9.72988 -2.37428 -4113.91 54.2763 -12.4363 59.256 -3505.24 ENERGY: 3429 3159.1862 4018.3866 5595.4028 12.0895 -109557.1646 4884.1300 0.0000 0.0000 0.0000 -91887.9695 0.0000 -91887.9695 -91887.9695 0.0000 -3902.5886 -3900.9384 373612.4489 -3902.5886 -3900.9384 PRESSURE: 3430 -4092.93 -3.94995 -14.0316 -3.94995 -4113.66 60.2238 -14.0316 60.2238 -3511.31 GPRESSURE: 3430 -4082.34 0.241981 -7.1467 -4.5779 -4107.67 60.6896 -12.3127 66.3465 -3502.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3430 3166.2921 4020.7574 5595.4298 12.2339 -109564.4974 4888.4571 0.0000 0.0000 0.0000 -91881.3270 0.0000 -91881.3270 -91881.3270 0.0000 -3905.9681 -3897.6385 373612.4489 -3905.9681 -3897.6385 LINE MINIMIZER BRACKET: DX 0.00073951 0.00147902 DU -0.149389 6.64247 DUDX -1754.35 1400.76 7774.85 PRESSURE: 3431 -4084.93 -1.55115 -13.777 -1.55115 -4116.25 53.865 -13.777 53.865 -3506.39 GPRESSURE: 3431 -4083.92 0.491922 -10.3514 -1.90145 -4115.38 52.8497 -12.519 57.686 -3505.81 ENERGY: 3431 3158.4689 4018.1742 5595.4171 12.0861 -109555.6117 4883.2769 0.0000 0.0000 0.0000 -91888.1885 0.0000 -91888.1885 -91888.1885 0.0000 -3902.5250 -3901.7000 373612.4489 -3902.5250 -3901.7000 LINE MINIMIZER BRACKET: DX 0.000416359 0.000323152 DU -0.368402 0.219013 DUDX -1754.35 20.0915 1400.76 PRESSURE: 3432 -4084.83 -1.4813 -13.7842 -1.4813 -4116.41 53.7125 -13.7842 53.7125 -3506.35 GPRESSURE: 3432 -4083.94 0.511706 -10.4327 -1.82562 -4115.57 52.6609 -12.5309 57.4809 -3505.87 ENERGY: 3432 3158.3982 4018.1548 5595.4195 12.0864 -109555.4073 4883.1693 0.0000 0.0000 0.0000 -91888.1792 0.0000 -91888.1792 -91888.1792 0.0000 -3902.5288 -3901.7939 373612.4489 -3902.5288 -3901.7939 LINE MINIMIZER BRACKET: DX 4.16359e-05 0.000323152 DU -0.0092797 0.219013 DUDX -157.525 20.0915 1400.76 PRESSURE: 3433 -4084.92 -1.54677 -13.777 -1.54677 -4116.27 53.8482 -13.777 53.8482 -3506.38 GPRESSURE: 3433 -4083.91 0.491366 -10.3589 -1.89624 -4115.39 52.8292 -12.5192 57.6639 -3505.81 ENERGY: 3433 3158.4616 4018.1721 5595.4174 12.0861 -109555.5885 4883.2661 0.0000 0.0000 0.0000 -91888.1852 0.0000 -91888.1852 -91888.1852 0.0000 -3902.5224 -3901.7066 373612.4489 -3902.5224 -3901.7066 LINE MINIMIZER BRACKET: DX 4.16359e-06 0.000323152 DU -0.00335424 0.219013 DUDX 2.32537 20.0915 1400.76 PRESSURE: 3434 -4084.93 -1.55115 -13.777 -1.55115 -4116.25 53.865 -13.777 53.865 -3506.39 GPRESSURE: 3434 -4083.92 0.491922 -10.3514 -1.90145 -4115.38 52.8497 -12.519 57.686 -3505.81 ENERGY: 3434 3158.4689 4018.1742 5595.4171 12.0861 -109555.6116 4883.2769 0.0000 0.0000 0.0000 -91888.1885 0.0000 -91888.1885 -91888.1885 0.0000 -3902.5250 -3901.7000 373612.4489 -3902.5250 -3901.7000 LINE MINIMIZER REDUCING GRADIENT FROM 4602.11 TO 4.60211 PRESSURE: 3435 -4081.93 0.233037 -11.2252 0.233037 -4117.58 49.3682 -11.2252 49.3682 -3498.42 GPRESSURE: 3435 -4083.78 3.41257 -9.49711 -0.206831 -4118.26 48.5478 -11.9617 53.3143 -3502.32 ENERGY: 3435 3157.0612 4016.3094 5595.4045 12.0258 -109556.1129 4884.7259 0.0000 0.0000 0.0000 -91890.5862 0.0000 -91890.5862 -91890.5862 0.0000 -3899.3108 -3901.4512 373612.4489 -3899.3108 -3901.4512 PRESSURE: 3436 -4080.17 2.04097 -8.85465 2.04097 -4120.24 44.9046 -8.85465 44.9046 -3491.6 GPRESSURE: 3436 -4083.76 6.37209 -8.78224 1.5467 -4121.37 44.2328 -11.5334 48.936 -3498.9 ENERGY: 3436 3157.1707 4014.9620 5595.4280 12.0355 -109556.7326 4886.3156 0.0000 0.0000 0.0000 -91890.8208 0.0000 -91890.8208 -91890.8208 0.0000 -3897.3354 -3901.3422 373612.4489 -3897.3354 -3901.3422 PRESSURE: 3437 -4079.85 5.39702 -4.20275 5.39702 -4128.78 35.9583 -4.20275 35.9583 -3481.29 GPRESSURE: 3437 -4083.59 12.1194 -7.29431 4.91657 -4127.55 35.5074 -10.5828 40.1015 -3492.1 ENERGY: 3437 3161.9489 4013.8231 5595.5798 12.2650 -109557.8956 4889.9349 0.0000 0.0000 0.0000 -91884.3438 0.0000 -91884.3438 -91884.3438 0.0000 -3896.6402 -3901.0790 373612.4489 -3896.6402 -3901.0790 LINE MINIMIZER BRACKET: DX 0.00075431 0.00150862 DU -0.234591 6.47699 DUDX -1648.91 1308.17 7260.11 PRESSURE: 3438 -4080.77 1.31106 -9.80675 1.31106 -4119.06 46.698 -9.80675 46.698 -3494.22 GPRESSURE: 3438 -4083.79 5.17471 -9.07213 0.835712 -4120.14 45.9715 -11.7105 50.6965 -3500.27 ENERGY: 3438 3156.9438 4015.4439 5595.4142 12.0232 -109556.4983 4885.6562 0.0000 0.0000 0.0000 -91891.0170 0.0000 -91891.0170 -91891.0170 0.0000 -3898.0157 -3901.3999 373612.4489 -3898.0157 -3901.3999 LINE MINIMIZER BRACKET: DX 0.000449597 0.000304713 DU -0.430765 0.196174 DUDX -1648.91 112.923 1308.17 PRESSURE: 3439 -4080.86 1.20718 -9.94765 1.20718 -4118.88 46.9543 -9.94765 46.9543 -3494.63 GPRESSURE: 3439 -4083.77 5.00163 -9.11525 0.733819 -4119.94 46.2196 -11.7361 50.947 -3500.49 ENERGY: 3439 3156.9313 4015.5222 5595.4127 12.0223 -109556.4553 4885.5609 0.0000 0.0000 0.0000 -91891.0059 0.0000 -91891.0059 -91891.0059 0.0000 -3898.1228 -3901.4001 373612.4489 -3898.1228 -3901.4001 LINE MINIMIZER BRACKET: DX 4.49597e-05 0.000304713 DU -0.0110545 0.196174 DUDX -63.3212 112.923 1308.17 PRESSURE: 3440 -4080.78 1.29516 -9.83053 1.29516 -4119.03 46.7414 -9.83053 46.7414 -3494.28 GPRESSURE: 3440 -4083.78 5.14823 -9.08048 0.819832 -4120.11 46.0133 -11.7163 50.7392 -3500.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3440 3156.9415 4015.4561 5595.4139 12.0230 -109556.4906 4885.6412 0.0000 0.0000 0.0000 -91891.0148 0.0000 -91891.0148 -91891.0148 0.0000 -3898.0314 -3901.3989 373612.4489 -3898.0314 -3901.3989 LINE MINIMIZER BRACKET: DX 7.07499e-06 0.000304713 DU -0.00218606 0.196174 DUDX 85.1891 112.923 1308.17 PRESSURE: 3441 -4080.77 1.31106 -9.80675 1.31106 -4119.06 46.698 -9.80675 46.698 -3494.22 GPRESSURE: 3441 -4083.79 5.17471 -9.07213 0.835713 -4120.14 45.9715 -11.7105 50.6965 -3500.27 ENERGY: 3441 3156.9438 4015.4439 5595.4142 12.0232 -109556.4983 4885.6562 0.0000 0.0000 0.0000 -91891.0170 0.0000 -91891.0170 -91891.0170 0.0000 -3898.0157 -3901.3999 373612.4489 -3898.0157 -3901.3999 LINE MINIMIZER REDUCING GRADIENT FROM 4670.42 TO 4.67042 PRESSURE: 3442 -4076.99 0.67584 -8.58406 0.67584 -4116.61 47.7581 -8.58406 47.7581 -3498.31 GPRESSURE: 3442 -4079.69 3.17664 -9.06493 -1.90678 -4116.69 47.2954 -12.1252 50.8995 -3501.24 ENERGY: 3442 3157.6512 4013.1355 5595.4169 12.0216 -109558.4852 4887.0121 0.0000 0.0000 0.0000 -91893.2479 0.0000 -91893.2479 -91893.2479 0.0000 -3897.3052 -3899.2068 373612.4489 -3897.3052 -3899.2068 PRESSURE: 3443 -4074.38 0.0610036 -7.377 0.0610036 -4115.39 48.7759 -7.377 48.7759 -3503.57 GPRESSURE: 3443 -4075.61 1.2181 -9.03143 -4.59481 -4113.33 48.5778 -12.4992 51.0603 -3502.28 ENERGY: 3443 3159.9430 4011.4314 5595.4474 12.0689 -109560.5147 4888.5124 0.0000 0.0000 0.0000 -91893.1116 0.0000 -91893.1116 -91893.1116 0.0000 -3897.7787 -3897.0757 373612.4489 -3897.7787 -3897.0757 LINE MINIMIZER BRACKET: DX 0.00072819 0.00072819 DU -2.23092 0.136282 DUDX -4670.42 -1441.41 1801.32 PRESSURE: 3444 -4075.66 0.390167 -8.06011 0.390167 -4115.92 48.2272 -8.06011 48.2272 -3500.49 GPRESSURE: 3444 -4077.85 2.2921 -9.06713 -3.11538 -4115.2 47.8813 -12.3081 50.9884 -3501.68 ENERGY: 3444 3158.4695 4012.3069 5595.4270 12.0365 -109559.3660 4887.6579 0.0000 0.0000 0.0000 -91893.4681 0.0000 -91893.4681 -91893.4681 0.0000 -3897.3565 -3898.2448 373612.4489 -3897.3565 -3898.2448 LINE MINIMIZER BRACKET: DX 0.000322254 0.000405936 DU -0.220186 0.356468 DUDX -1441.41 -8.59153 1801.32 PRESSURE: 3445 -4075.49 0.361886 -7.99422 0.361886 -4115.82 48.2881 -7.99422 48.2881 -3500.78 GPRESSURE: 3445 -4077.6 2.18887 -9.0675 -3.25945 -4114.98 47.9566 -12.3299 51.0013 -3501.74 ENERGY: 3445 3158.5947 4012.2109 5595.4287 12.0391 -109559.4636 4887.7413 0.0000 0.0000 0.0000 -91893.4490 0.0000 -91893.4490 -91893.4490 0.0000 -3897.3650 -3898.1103 373612.4489 -3897.3650 -3898.1103 LINE MINIMIZER BRACKET: DX 0.000322254 4.05936e-05 DU -0.220186 0.0190969 DUDX -1441.41 -8.59153 172.084 PRESSURE: 3446 -4075.64 0.390722 -8.05192 0.390722 -4115.9 48.2329 -8.05192 48.2329 -3500.51 GPRESSURE: 3446 -4077.82 2.28532 -9.06559 -3.12665 -4115.17 47.8887 -12.3085 50.9896 -3501.69 ENERGY: 3446 3158.4818 4012.2972 5595.4272 12.0368 -109559.3695 4887.6662 0.0000 0.0000 0.0000 -91893.4602 0.0000 -91893.4602 -91893.4602 0.0000 -3897.3506 -3898.2247 373612.4489 -3897.3506 -3898.2247 LINE MINIMIZER BRACKET: DX 0.000322254 4.05936e-06 DU -0.220186 0.00788555 DUDX -1441.41 -8.59153 9.47367 PRESSURE: 3447 -4075.66 0.389841 -8.05943 0.389841 -4115.92 48.2277 -8.05943 48.2277 -3500.49 GPRESSURE: 3447 -4077.85 2.29104 -9.06712 -3.11686 -4115.2 47.882 -12.3083 50.9885 -3501.68 ENERGY: 3447 3158.4708 4012.3059 5595.4270 12.0366 -109559.3673 4887.6588 0.0000 0.0000 0.0000 -91893.4682 0.0000 -91893.4682 -91893.4682 0.0000 -3897.3567 -3898.2436 373612.4489 -3897.3567 -3898.2436 LINE MINIMIZER BRACKET: DX 4.05936e-07 3.65343e-06 DU -0.00013659 0.00802214 DUDX -8.59153 -6.78477 9.47367 PRESSURE: 3448 -4075.66 0.389511 -8.05881 0.389511 -4115.92 48.2282 -8.05881 48.2282 -3500.49 GPRESSURE: 3448 -4077.85 2.29005 -9.0671 -3.11824 -4115.19 47.8826 -12.3084 50.9886 -3501.68 ENERGY: 3448 3158.4719 4012.3051 5595.4270 12.0366 -109559.3682 4887.6595 0.0000 0.0000 0.0000 -91893.4681 0.0000 -91893.4681 -91893.4681 0.0000 -3897.3569 -3898.2425 373612.4489 -3897.3569 -3898.2425 LINE MINIMIZER BRACKET: DX 4.05936e-07 3.65343e-07 DU -0.00013659 0.00010028 DUDX -8.59153 -6.78477 -5.15831 PRESSURE: 3449 -4075.66 0.389841 -8.05943 0.389841 -4115.92 48.2277 -8.05943 48.2277 -3500.49 GPRESSURE: 3449 -4077.85 2.29104 -9.06712 -3.11686 -4115.2 47.882 -12.3083 50.9885 -3501.68 ENERGY: 3449 3158.4708 4012.3059 5595.4270 12.0366 -109559.3673 4887.6588 0.0000 0.0000 0.0000 -91893.4682 0.0000 -91893.4682 -91893.4682 0.0000 -3897.3567 -3898.2436 373612.4489 -3897.3567 -3898.2436 LINE MINIMIZER REDUCING GRADIENT FROM 4872.98 TO 4.87298 PRESSURE: 3450 -4080.46 0.332726 -9.05163 0.332726 -4118.55 48.5139 -9.05163 48.5139 -3504.33 GPRESSURE: 3450 -4078.28 2.55219 -9.43303 -3.25322 -4115.22 48.145 -12.6595 50.5183 -3501.86 TIMING: 3450 CPU: 560.701, 0.160217/step Wall: 560.701, 0.160217/step, 0.0244776 hours remaining, 2588.070312 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 3159.4009 4011.8780 5595.3799 12.0447 -109561.8260 4888.2128 0.0000 0.0000 0.0000 -91894.9097 0.0000 -91894.9097 -91894.9097 0.0000 -3901.1118 -3898.4538 373612.4489 -3901.1118 -3898.4538 PRESSURE: 3451 -4085.56 0.259475 -10.0178 0.259475 -4121.51 48.8574 -10.0178 48.8574 -3508.5 GPRESSURE: 3451 -4078.73 2.8136 -9.75753 -3.39033 -4115.29 48.4568 -12.9689 50.1004 -3502.09 ENERGY: 3451 3160.7236 4011.6165 5595.3401 12.0634 -109564.3200 4888.8001 0.0000 0.0000 0.0000 -91895.7763 0.0000 -91895.7763 -91895.7763 0.0000 -3905.1911 -3898.7022 373612.4489 -3905.1911 -3898.7022 PRESSURE: 3452 -4096.65 0.0294104 -12.0285 0.0294104 -4128.61 49.4504 -12.0285 49.4504 -3517.78 GPRESSURE: 3452 -4079.66 3.28612 -10.4616 -3.70905 -4115.71 48.9893 -13.6086 49.1774 -3502.62 ENERGY: 3452 3164.5504 4011.5937 5595.2822 12.1318 -109569.4390 4890.0770 0.0000 0.0000 0.0000 -91895.8039 0.0000 -91895.8039 -91895.8039 0.0000 -3914.3467 -3899.3303 373612.4489 -3914.3467 -3899.3303 PRESSURE: 3453 -4122.12 -0.473269 -16.134 -0.473269 -4146.21 50.6571 -16.134 50.6571 -3539.63 GPRESSURE: 3453 -4081.44 4.36008 -11.7912 -4.17772 -4116.42 50.0947 -14.7633 47.3921 -3503.55 ENERGY: 3453 3176.9721 4013.5532 5595.2539 12.3927 -109579.5783 4893.0635 0.0000 0.0000 0.0000 -91888.3430 0.0000 -91888.3430 -91888.3430 0.0000 -3935.9873 -3900.4705 373612.4489 -3935.9873 -3900.4705 LINE MINIMIZER BRACKET: DX 0.000712043 0.00142409 DU -0.0275464 7.46088 DUDX -1535.35 1823.33 8638.44 PRESSURE: 3454 -4091.05 0.139789 -10.997 0.139789 -4124.99 49.1864 -10.997 49.1864 -3513.09 GPRESSURE: 3454 -4079.17 3.04486 -10.0757 -3.56385 -4115.5 48.757 -13.2568 49.6566 -3502.36 ENERGY: 3454 3162.4795 4011.5215 5595.3069 12.0931 -109566.9233 4889.4345 0.0000 0.0000 0.0000 -91896.0877 0.0000 -91896.0877 -91896.0877 0.0000 -3909.7109 -3899.0132 373612.4489 -3909.7109 -3899.0132 LINE MINIMIZER BRACKET: DX 0.000363418 0.000348624 DU -0.311365 0.283819 DUDX -1535.35 175.648 1823.33 PRESSURE: 3455 -4090.5 0.15202 -10.8961 0.15202 -4124.65 49.165 -10.8961 49.165 -3512.64 GPRESSURE: 3455 -4079.14 3.02155 -10.0405 -3.54662 -4115.5 48.739 -13.226 49.7124 -3502.36 ENERGY: 3455 3162.2855 4011.5232 5595.3099 12.0896 -109566.6804 4889.3695 0.0000 0.0000 0.0000 -91896.1027 0.0000 -91896.1027 -91896.1027 0.0000 -3909.2635 -3899.0004 373612.4489 -3909.2635 -3899.0004 LINE MINIMIZER BRACKET: DX 0.000327076 3.63418e-05 DU -0.326401 0.0150363 DUDX -1535.35 4.19629 175.648 LINE MINIMIZER REDUCING GRADIENT FROM 4211.28 TO 4.21128 PRESSURE: 3456 -4090.46 0.355219 -12.1218 0.355219 -4122.16 52.58 -12.1218 52.58 -3509.34 GPRESSURE: 3456 -4077.42 3.51419 -11.5364 -3.89333 -4113.07 50.6839 -13.3018 51.6015 -3498.86 ENERGY: 3456 3162.1923 4011.0533 5595.2313 12.0645 -109569.2329 4890.2497 0.0000 0.0000 0.0000 -91898.4418 0.0000 -91898.4418 -91898.4418 0.0000 -3907.3208 -3896.4503 373612.4489 -3907.3208 -3896.4503 PRESSURE: 3457 -4091.32 0.58806 -13.3988 0.58806 -4120.53 56.0592 -13.3988 56.0592 -3506.93 GPRESSURE: 3457 -4075.63 4.04765 -13.0351 -4.17737 -4110.5 52.7094 -13.3721 53.5705 -3495.29 ENERGY: 3457 3163.2685 4011.0826 5595.1793 12.0884 -109571.7101 4891.2580 0.0000 0.0000 0.0000 -91898.8334 0.0000 -91898.8334 -91898.8334 0.0000 -3906.2576 -3893.8067 373612.4489 -3906.2576 -3893.8067 PRESSURE: 3458 -4096.07 0.950289 -16.0018 0.950289 -4120.55 63.1324 -16.0018 63.1324 -3505.36 GPRESSURE: 3458 -4072.21 5.08248 -15.9262 -4.71197 -4105.64 56.9398 -13.377 57.6822 -3488.51 ENERGY: 3458 3168.9427 4012.6427 5595.1554 12.2825 -109576.9951 4893.6847 0.0000 0.0000 0.0000 -91894.2870 0.0000 -91894.2870 -91894.2870 0.0000 -3907.3284 -3888.7853 373612.4489 -3907.3284 -3888.7853 LINE MINIMIZER BRACKET: DX 0.000752444 0.00150489 DU -0.391601 4.54642 DUDX -1800.32 620.95 5518.51 PRESSURE: 3459 -4091.02 0.524359 -13.0594 0.524359 -4120.89 55.1262 -13.0594 55.1262 -3507.46 GPRESSURE: 3459 -4076.14 3.90036 -12.6416 -4.10484 -4111.21 52.1683 -13.3676 53.0488 -3496.24 ENERGY: 3459 3162.8599 4011.0251 5595.1908 12.0770 -109571.0378 4890.9707 0.0000 0.0000 0.0000 -91898.9143 0.0000 -91898.9143 -91898.9143 0.0000 -3906.4539 -3894.5287 373612.4489 -3906.4539 -3894.5287 LINE MINIMIZER BRACKET: DX 0.000547768 0.000204676 DU -0.472459 0.0808573 DUDX -1800.32 -39.2001 620.95 PRESSURE: 3460 -4091.04 0.539773 -13.1056 0.539773 -4120.85 55.2165 -13.1056 55.2165 -3507.4 GPRESSURE: 3460 -4076.09 3.92469 -12.6931 -4.10303 -4111.14 52.219 -13.3807 53.0976 -3496.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3460 3162.8968 4011.0292 5595.1896 12.0780 -109571.1030 4890.9990 0.0000 0.0000 0.0000 -91898.9104 0.0000 -91898.9104 -91898.9104 0.0000 -3906.4290 -3894.4550 373612.4489 -3906.4290 -3894.4550 LINE MINIMIZER BRACKET: DX 0.000547768 2.04676e-05 DU -0.472459 0.00383836 DUDX -1800.32 -39.2001 26.8139 PRESSURE: 3461 -4091.02 0.528483 -13.0659 0.528483 -4120.89 55.1383 -13.0659 55.1383 -3507.45 GPRESSURE: 3461 -4076.14 3.90537 -12.6487 -4.10225 -4111.2 52.1766 -13.3704 53.0567 -3496.22 ENERGY: 3461 3162.8635 4011.0255 5595.1907 12.0771 -109571.0448 4890.9735 0.0000 0.0000 0.0000 -91898.9144 0.0000 -91898.9144 -91898.9144 0.0000 -3906.4518 -3894.5218 373612.4489 -3906.4518 -3894.5218 LINE MINIMIZER BRACKET: DX 2.04676e-06 1.84209e-05 DU -9.68073e-05 0.00393516 DUDX -39.2001 -32.5935 26.8139 PRESSURE: 3462 -4091.02 0.52509 -13.0693 0.52509 -4120.88 55.1463 -13.0693 55.1463 -3507.45 GPRESSURE: 3462 -4076.13 3.90257 -12.6522 -4.10674 -4111.2 52.1811 -13.371 53.0608 -3496.22 ENERGY: 3462 3162.8668 4011.0259 5595.1906 12.0772 -109571.0523 4890.9760 0.0000 0.0000 0.0000 -91898.9157 0.0000 -91898.9157 -91898.9157 0.0000 -3906.4512 -3894.5168 373612.4489 -3906.4512 -3894.5168 LINE MINIMIZER BRACKET: DX 1.84209e-06 1.65788e-05 DU -0.00133103 0.0052662 DUDX -32.5935 -26.6425 26.8139 PRESSURE: 3463 -4091.02 0.525277 -13.0716 0.525277 -4120.88 55.1555 -13.0716 55.1555 -3507.45 GPRESSURE: 3463 -4076.13 3.90342 -12.655 -4.1076 -4111.19 52.1871 -13.3708 53.0668 -3496.21 ENERGY: 3463 3162.8698 4011.0262 5595.1905 12.0773 -109571.0590 4890.9783 0.0000 0.0000 0.0000 -91898.9169 0.0000 -91898.9169 -91898.9169 0.0000 -3906.4507 -3894.5123 373612.4489 -3906.4507 -3894.5123 LINE MINIMIZER BRACKET: DX 1.65788e-06 1.49209e-05 DU -0.00120198 0.00646818 DUDX -26.6425 -21.3018 26.8139 PRESSURE: 3464 -4091.03 0.525844 -13.0735 0.525844 -4120.88 55.1609 -13.0735 55.1609 -3507.44 GPRESSURE: 3464 -4076.13 3.90464 -12.6573 -4.10801 -4111.19 52.1896 -13.3703 53.0693 -3496.2 ENERGY: 3464 3162.8725 4011.0265 5595.1904 12.0774 -109571.0636 4890.9804 0.0000 0.0000 0.0000 -91898.9165 0.0000 -91898.9165 -91898.9165 0.0000 -3906.4487 -3894.5068 373612.4489 -3906.4487 -3894.5068 LINE MINIMIZER BRACKET: DX 1.65788e-06 1.49209e-06 DU -0.00120198 0.000415922 DUDX -26.6425 -21.3018 -16.5005 PRESSURE: 3465 -4091.02 0.525277 -13.0716 0.525277 -4120.88 55.1555 -13.0716 55.1555 -3507.45 GPRESSURE: 3465 -4076.13 3.90342 -12.655 -4.1076 -4111.19 52.1871 -13.3708 53.0668 -3496.21 ENERGY: 3465 3162.8698 4011.0262 5595.1905 12.0773 -109571.0590 4890.9783 0.0000 0.0000 0.0000 -91898.9169 0.0000 -91898.9169 -91898.9169 0.0000 -3906.4507 -3894.5123 373612.4489 -3906.4507 -3894.5123 LINE MINIMIZER REDUCING GRADIENT FROM 4328.83 TO 4.32883 PRESSURE: 3466 -4081.67 0.150793 -13.6755 0.150793 -4118.11 53.6052 -13.6755 53.6052 -3503.06 GPRESSURE: 3466 -4074.32 4.11985 -13.5025 -3.25461 -4112.37 50.9037 -12.9793 52.2579 -3498.43 ENERGY: 3466 3160.7326 4010.8662 5595.1754 12.1001 -109571.7138 4891.6938 0.0000 0.0000 0.0000 -91901.1457 0.0000 -91901.1457 -91901.1457 0.0000 -3900.9447 -3895.0432 373612.4489 -3900.9447 -3895.0432 PRESSURE: 3467 -4073.36 -0.341459 -14.3064 -0.341459 -4116.42 52.0829 -14.3064 52.0829 -3499.67 GPRESSURE: 3467 -4072.6 4.22551 -14.3501 -2.49462 -4113.65 49.6872 -12.5772 51.5215 -3500.68 ENERGY: 3467 3159.8514 4011.1524 5595.1839 12.1588 -109572.4581 4892.5490 0.0000 0.0000 0.0000 -91901.5626 0.0000 -91901.5626 -91901.5626 0.0000 -3896.4830 -3895.6468 373612.4489 -3896.4830 -3895.6468 PRESSURE: 3468 -4059.27 -1.19679 -15.53 -1.19679 -4116.18 48.9799 -15.53 48.9799 -3495.72 GPRESSURE: 3468 -4068.82 4.62327 -15.9197 -0.756172 -4116.38 47.3526 -11.6095 50.1299 -3505.09 ENERGY: 3468 3161.8736 4013.0641 5595.2716 12.3840 -109573.9441 4894.7100 0.0000 0.0000 0.0000 -91896.6407 0.0000 -91896.6407 -91896.6407 0.0000 -3890.3902 -3896.7622 373612.4489 -3890.3902 -3896.7622 LINE MINIMIZER BRACKET: DX 0.00072906 0.00145812 DU -0.416892 4.92189 DUDX -1803.75 733.822 5872.49 PRESSURE: 3469 -4075.6 -0.218654 -14.1168 -0.218654 -4116.8 52.4893 -14.1168 52.4893 -3500.53 GPRESSURE: 3469 -4073.09 4.17718 -14.1011 -2.72776 -4113.3 50.004 -12.6813 51.7018 -3500.05 ENERGY: 3469 3159.9720 4011.0269 5595.1791 12.1387 -109572.2515 4892.2941 0.0000 0.0000 0.0000 -91901.6407 0.0000 -91901.6407 -91901.6407 0.0000 -3897.6437 -3895.4819 373612.4489 -3897.6437 -3895.4819 LINE MINIMIZER BRACKET: DX 0.00052418 0.00020488 DU -0.495003 0.0781109 DUDX -1803.75 19.0745 733.822 PRESSURE: 3470 -4076.16 -0.16913 -14.0737 -0.16913 -4116.93 52.6012 -14.0737 52.6012 -3500.76 GPRESSURE: 3470 -4073.19 4.18446 -14.0414 -2.76801 -4113.23 50.0916 -12.7132 51.7575 -3499.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3470 3160.0188 4011.0005 5595.1782 12.1340 -109572.1973 4892.2308 0.0000 0.0000 0.0000 -91901.6350 0.0000 -91901.6350 -91901.6350 0.0000 -3897.9511 -3895.4384 373612.4489 -3897.9511 -3895.4384 LINE MINIMIZER BRACKET: DX 5.2418e-05 0.00020488 DU -0.00568323 0.0781109 DUDX -163.645 19.0745 733.822 PRESSURE: 3471 -4075.66 -0.206752 -14.1089 -0.206752 -4116.82 52.4987 -14.1089 52.4987 -3500.55 GPRESSURE: 3471 -4073.1 4.18494 -14.0915 -2.72459 -4113.3 50.0109 -12.6814 51.7056 -3500.04 ENERGY: 3471 3159.9764 4011.0242 5595.1790 12.1382 -109572.2487 4892.2878 0.0000 0.0000 0.0000 -91901.6431 0.0000 -91901.6431 -91901.6431 0.0000 -3897.6768 -3895.4804 373612.4489 -3897.6768 -3895.4804 LINE MINIMIZER BRACKET: DX 4.71762e-05 5.2418e-06 DU -0.00812313 0.0024399 DUDX -163.645 0.835991 19.0745 LINE MINIMIZER REDUCING GRADIENT FROM 4868.44 TO 4.86844 PRESSURE: 3472 -4072.59 0.69705 -14.1099 0.69705 -4111.78 50.2669 -14.1099 50.2669 -3490.49 GPRESSURE: 3472 -4073.84 4.6684 -13.1742 -1.81126 -4110.62 48.6272 -11.1865 50.6323 -3492.88 ENERGY: 3472 3159.0229 4012.0258 5595.1573 12.1909 -109575.1423 4893.0329 0.0000 0.0000 0.0000 -91903.7125 0.0000 -91903.7125 -91903.7125 0.0000 -3891.6205 -3892.4471 373612.4489 -3891.6205 -3892.4471 PRESSURE: 3473 -4070.59 1.61359 -14.0322 1.61359 -4108.07 48.0598 -14.0322 48.0598 -3481.45 GPRESSURE: 3473 -4074.58 5.19728 -12.1509 -0.851234 -4108.18 47.3053 -9.5712 49.6246 -3485.67 ENERGY: 3473 3159.7231 4013.5374 5595.1580 12.2728 -109578.0906 4893.9479 0.0000 0.0000 0.0000 -91903.4514 0.0000 -91903.4514 -91903.4514 0.0000 -3886.7017 -3889.4772 373612.4489 -3886.7017 -3889.4772 LINE MINIMIZER BRACKET: DX 0.000676725 0.000676725 DU -2.06935 0.261082 DUDX -4868.44 -1449.09 1993.2 PRESSURE: 3474 -4071.66 1.07162 -14.0867 1.07162 -4110.2 49.3958 -14.0867 49.3958 -3486.76 GPRESSURE: 3474 -4074.12 4.88574 -12.7781 -1.42674 -4109.66 48.1013 -10.563 50.2298 -3490.01 ENERGY: 3474 3159.1015 4012.5618 5595.1549 12.2198 -109576.2954 4893.3734 0.0000 0.0000 0.0000 -91903.8841 0.0000 -91903.8841 -91903.8841 0.0000 -3889.5380 -3891.2627 373612.4489 -3889.5380 -3891.2627 LINE MINIMIZER BRACKET: DX 0.000267219 0.000409506 DU -0.171657 0.43274 DUDX -1449.09 -92.9148 1993.2 PRESSURE: 3475 -4071.55 1.1281 -14.0681 1.1281 -4109.97 49.2411 -14.0681 49.2411 -3486.22 GPRESSURE: 3475 -4074.18 4.91835 -12.7032 -1.36719 -4109.52 48.0009 -10.4505 50.1482 -3489.58 ENERGY: 3475 3159.1363 4012.6509 5595.1548 12.2246 -109576.4863 4893.4279 0.0000 0.0000 0.0000 -91903.8917 0.0000 -91903.8917 -91903.8917 0.0000 -3889.2484 -3891.0953 373612.4489 -3889.2484 -3891.0953 LINE MINIMIZER BRACKET: DX 4.09506e-05 0.000368555 DU -0.00758743 0.440327 DUDX -92.9148 115.23 1993.2 PRESSURE: 3476 -4071.57 1.1172 -14.068 1.1172 -4110 49.2707 -14.068 49.2707 -3486.31 GPRESSURE: 3476 -4074.16 4.9119 -12.7138 -1.3789 -4109.54 48.0199 -10.4685 50.1638 -3489.65 ENERGY: 3476 3159.1292 4012.6337 5595.1548 12.2236 -109576.4418 4893.4174 0.0000 0.0000 0.0000 -91903.8831 0.0000 -91903.8831 -91903.8831 0.0000 -3889.2955 -3891.1196 373612.4489 -3889.2955 -3891.1196 LINE MINIMIZER BRACKET: DX 7.85114e-06 0.000368555 DU -0.00863829 0.440327 DUDX 75.3428 115.23 1993.2 PRESSURE: 3477 -4071.55 1.1281 -14.0681 1.1281 -4109.97 49.2411 -14.0681 49.2411 -3486.22 GPRESSURE: 3477 -4074.18 4.91835 -12.7032 -1.36719 -4109.52 48.0009 -10.4505 50.1482 -3489.58 ENERGY: 3477 3159.1363 4012.6509 5595.1548 12.2246 -109576.4863 4893.4279 0.0000 0.0000 0.0000 -91903.8917 0.0000 -91903.8917 -91903.8917 0.0000 -3889.2484 -3891.0953 373612.4489 -3889.2484 -3891.0953 LINE MINIMIZER REDUCING GRADIENT FROM 4637.69 TO 4.63769 PRESSURE: 3478 -4075.16 0.739607 -14.602 0.739607 -4111.75 50.5908 -14.602 50.5908 -3486.49 GPRESSURE: 3478 -4075.48 4.48695 -12.8846 -1.29282 -4111.2 48.5026 -10.7059 51.1828 -3488.22 ENERGY: 3478 3159.2433 4013.7062 5595.1504 12.2410 -109579.5223 4894.0207 0.0000 0.0000 0.0000 -91905.1608 0.0000 -91905.1608 -91905.1608 0.0000 -3891.1360 -3891.6339 373612.4489 -3891.1360 -3891.6339 PRESSURE: 3479 -4079.1 0.316595 -15.1424 0.316595 -4113.89 51.9211 -15.1424 51.9211 -3487.13 GPRESSURE: 3479 -4076.86 4.02756 -13.0675 -1.24548 -4112.95 48.9869 -10.9656 52.1993 -3486.97 ENERGY: 3479 3159.6918 4014.8831 5595.1522 12.2670 -109582.6514 4894.6568 0.0000 0.0000 0.0000 -91906.0005 0.0000 -91906.0005 -91906.0005 0.0000 -3893.3744 -3892.2596 373612.4489 -3893.3744 -3892.2596 PRESSURE: 3480 -4087.84 -0.534326 -16.2421 -0.534326 -4118.89 54.6218 -16.2421 54.6218 -3489.11 GPRESSURE: 3480 -4079.67 3.12091 -13.4303 -1.11868 -4116.37 50.0114 -11.4793 54.2816 -3484.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3480 3161.6161 4017.6016 5595.1746 12.3481 -109588.9107 4896.0638 0.0000 0.0000 0.0000 -91906.1064 0.0000 -91906.1064 -91906.1064 0.0000 -3898.6108 -3893.4705 373612.4489 -3898.6108 -3893.4705 PRESSURE: 3481 -4108.1 -2.26899 -18.3602 -2.26899 -4132.4 60.1374 -18.3602 60.1374 -3495.94 GPRESSURE: 3481 -4084.98 1.3937 -14.0228 -0.739534 -4123.45 52.2219 -12.3437 58.6125 -3478.87 ENERGY: 3481 3169.5977 4024.4975 5595.2947 12.6278 -109601.4798 4899.4563 0.0000 0.0000 0.0000 -91900.0058 0.0000 -91900.0058 -91900.0058 0.0000 -3912.1450 -3895.7657 373612.4489 -3912.1450 -3895.7657 LINE MINIMIZER BRACKET: DX 0.000678564 0.00135713 DU -0.105893 6.10053 DUDX -1649.83 1360.84 7474 PRESSURE: 3482 -4083.8 -0.117716 -15.7583 -0.117716 -4116.49 53.4063 -15.7583 53.4063 -3488.04 GPRESSURE: 3482 -4078.42 3.55795 -13.2795 -1.1458 -4114.82 49.5467 -11.2622 53.3424 -3485.49 ENERGY: 3482 3160.5834 4016.3220 5595.1615 12.3069 -109586.0798 4895.4100 0.0000 0.0000 0.0000 -91906.2960 0.0000 -91906.2960 -91906.2960 0.0000 -3896.1130 -3892.9102 373612.4489 -3896.1130 -3892.9102 LINE MINIMIZER BRACKET: DX 0.000374186 0.000304377 DU -0.295528 0.189635 DUDX -1649.83 7.21282 1360.84 PRESSURE: 3483 -4083.33 -0.0871455 -15.7005 -0.0871455 -4116.22 53.2558 -15.7005 53.2558 -3487.96 GPRESSURE: 3483 -4078.28 3.59207 -13.2624 -1.17059 -4114.64 49.4882 -11.2352 53.2271 -3485.66 ENERGY: 3483 3160.4754 4016.1715 5595.1602 12.3024 -109585.7490 4895.3322 0.0000 0.0000 0.0000 -91906.3073 0.0000 -91906.3073 -91906.3073 0.0000 -3895.8379 -3892.8585 373612.4489 -3895.8379 -3892.8585 LINE MINIMIZER BRACKET: DX 0.000336768 3.74186e-05 DU -0.306784 0.0112561 DUDX -1649.83 -158.674 7.21282 PRESSURE: 3484 -4083.42 -0.0953014 -15.7075 -0.0953014 -4116.28 53.2813 -15.7075 53.2813 -3487.98 GPRESSURE: 3484 -4078.31 3.58319 -13.262 -1.16881 -4114.68 49.4977 -11.2367 53.2463 -3485.63 ENERGY: 3484 3160.4938 4016.1974 5595.1604 12.3032 -109585.8111 4895.3456 0.0000 0.0000 0.0000 -91906.3107 0.0000 -91906.3107 -91906.3107 0.0000 -3895.8903 -3892.8726 373612.4489 -3895.8903 -3892.8726 LINE MINIMIZER BRACKET: DX 6.46083e-06 3.09578e-05 DU -0.0034583 0.0147144 DUDX -158.674 -130.021 7.21282 PRESSURE: 3485 -4083.46 -0.0940689 -15.7123 -0.0940689 -4116.3 53.2948 -15.7123 53.2948 -3487.98 GPRESSURE: 3485 -4078.32 3.5837 -13.2635 -1.16288 -4114.7 49.5029 -11.2386 53.2565 -3485.61 ENERGY: 3485 3160.5033 4016.2107 5595.1605 12.3036 -109585.8409 4895.3525 0.0000 0.0000 0.0000 -91906.3103 0.0000 -91906.3103 -91906.3103 0.0000 -3895.9151 -3892.8778 373612.4489 -3895.9151 -3892.8778 LINE MINIMIZER BRACKET: DX 6.46083e-06 3.3248e-06 DU -0.0034583 0.000398529 DUDX -158.674 -130.021 -115.277 PRESSURE: 3486 -4083.42 -0.0953014 -15.7075 -0.0953014 -4116.28 53.2813 -15.7075 53.2813 -3487.98 GPRESSURE: 3486 -4078.31 3.58319 -13.262 -1.16881 -4114.68 49.4977 -11.2367 53.2463 -3485.63 ENERGY: 3486 3160.4938 4016.1974 5595.1604 12.3032 -109585.8111 4895.3456 0.0000 0.0000 0.0000 -91906.3107 0.0000 -91906.3107 -91906.3107 0.0000 -3895.8903 -3892.8726 373612.4489 -3895.8903 -3892.8726 LINE MINIMIZER REDUCING GRADIENT FROM 3490.39 TO 3.49039 PRESSURE: 3487 -4080.22 -1.33535 -16.0825 -1.33535 -4117.53 51.4061 -16.0825 51.4061 -3486.53 GPRESSURE: 3487 -4075.34 2.18795 -13.8961 -1.03577 -4116.38 47.6232 -12.3457 51.4827 -3486.4 ENERGY: 3487 3159.8699 4017.0173 5595.1331 12.2489 -109588.4729 4895.9685 0.0000 0.0000 0.0000 -91908.2353 0.0000 -91908.2353 -91908.2353 0.0000 -3894.7625 -3892.7049 373612.4489 -3894.7625 -3892.7049 PRESSURE: 3488 -4077.72 -2.5547 -16.4879 -2.5547 -4119.63 49.5646 -16.4879 49.5646 -3485.78 GPRESSURE: 3488 -4072.33 0.839723 -14.543 -0.844631 -4118.13 45.7988 -13.4635 49.7656 -3487.13 ENERGY: 3488 3160.3527 4018.2187 5595.1274 12.2310 -109591.1372 4896.7242 0.0000 0.0000 0.0000 -91908.4831 0.0000 -91908.4831 -91908.4831 0.0000 -3894.3777 -3892.5303 373612.4489 -3894.3777 -3892.5303 PRESSURE: 3489 -4074.95 -5.23718 -17.2049 -5.23718 -4126.37 45.7704 -17.2049 45.7704 -3486.55 GPRESSURE: 3489 -4066.31 -2.03981 -15.6642 -0.595207 -4121.82 42.0803 -15.5229 46.2719 -3488.61 ENERGY: 3489 3164.6358 4021.7650 5595.1813 12.3053 -109596.6102 4898.6578 0.0000 0.0000 0.0000 -91904.0650 0.0000 -91904.0650 -91904.0650 0.0000 -3895.9587 -3892.2467 373612.4489 -3895.9587 -3892.2467 LINE MINIMIZER BRACKET: DX 0.000786329 0.00157266 DU -0.247837 4.41815 DUDX -1410.78 674.378 4868.48 PRESSURE: 3490 -4078.48 -2.13144 -16.3474 -2.13144 -4118.82 50.1962 -16.3474 50.1962 -3485.97 GPRESSURE: 3490 -4073.34 1.30381 -14.3242 -0.906199 -4117.53 46.4224 -13.0827 50.3507 -3486.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3490 3160.0640 4017.7665 5595.1269 12.2330 -109590.2275 4896.4514 0.0000 0.0000 0.0000 -91908.5857 0.0000 -91908.5857 -91908.5857 0.0000 -3894.4242 -3892.5887 373612.4489 -3894.4242 -3892.5887 LINE MINIMIZER BRACKET: DX 0.000518391 0.000267939 DU -0.350434 0.102597 DUDX -1410.78 -36.9559 674.378 PRESSURE: 3491 -4078.41 -2.16389 -16.3613 -2.16389 -4118.91 50.1295 -16.3613 50.1295 -3485.95 GPRESSURE: 3491 -4073.26 1.26682 -14.3457 -0.890368 -4117.6 46.3568 -13.1218 50.2879 -3486.92 ENERGY: 3491 3160.0871 4017.8097 5595.1269 12.2326 -109590.3282 4896.4780 0.0000 0.0000 0.0000 -91908.5940 0.0000 -91908.5940 -91908.5940 0.0000 -3894.4258 -3892.5929 373612.4489 -3894.4258 -3892.5929 LINE MINIMIZER BRACKET: DX 2.67939e-05 0.000241145 DU -0.00828233 0.110879 DUDX -36.9559 34.1184 674.378 PRESSURE: 3492 -4078.42 -2.16075 -16.3573 -2.16075 -4118.9 50.136 -16.3573 50.136 -3485.95 GPRESSURE: 3492 -4073.26 1.27027 -14.341 -0.892029 -4117.6 46.3634 -13.1153 50.2942 -3486.91 ENERGY: 3492 3160.0847 4017.8054 5595.1269 12.2326 -109590.3171 4896.4753 0.0000 0.0000 0.0000 -91908.5922 0.0000 -91908.5922 -91908.5922 0.0000 -3894.4245 -3892.5912 373612.4489 -3894.4245 -3892.5912 LINE MINIMIZER BRACKET: DX 2.67939e-06 0.000241145 DU -0.00182053 0.110879 DUDX 27.0106 34.1184 674.378 PRESSURE: 3493 -4078.41 -2.16389 -16.3613 -2.16389 -4118.91 50.1295 -16.3613 50.1295 -3485.95 GPRESSURE: 3493 -4073.26 1.26681 -14.3457 -0.890361 -4117.6 46.3568 -13.1217 50.2879 -3486.92 ENERGY: 3493 3160.0871 4017.8097 5595.1269 12.2326 -109590.3282 4896.4780 0.0000 0.0000 0.0000 -91908.5940 0.0000 -91908.5940 -91908.5940 0.0000 -3894.4258 -3892.5929 373612.4489 -3894.4258 -3892.5929 LINE MINIMIZER REDUCING GRADIENT FROM 4379.4 TO 4.3794 PRESSURE: 3494 -4075.47 0.680486 -15.8934 0.680486 -4112.31 48.6115 -15.8934 48.6115 -3479.68 GPRESSURE: 3494 -4076.14 1.19968 -14.314 0.285267 -4113.93 47.4461 -13.3632 50.6044 -3484.42 ENERGY: 3494 3158.5659 4017.6695 5595.1336 12.1406 -109591.2061 4897.2422 0.0000 0.0000 0.0000 -91910.4543 0.0000 -91910.4543 -91910.4543 0.0000 -3889.1545 -3891.4974 373612.4489 -3889.1545 -3891.4974 PRESSURE: 3495 -4073.63 3.42921 -15.4364 3.42921 -4106.8 47.0944 -15.4364 47.0944 -3474.44 GPRESSURE: 3495 -4079.18 1.04778 -14.2762 1.40147 -4110.36 48.5321 -13.5993 50.9193 -3482.03 ENERGY: 3495 3158.3842 4018.0405 5595.1647 12.0790 -109592.2342 4898.1792 0.0000 0.0000 0.0000 -91910.3866 0.0000 -91910.3866 -91910.3866 0.0000 -3884.9565 -3890.5264 373612.4489 -3884.9565 -3890.5264 LINE MINIMIZER BRACKET: DX 0.000672766 0.000672766 DU -1.86029 0.06773 DUDX -4379.4 -1376.08 1637.08 PRESSURE: 3496 -4074.48 1.99784 -15.6728 1.99784 -4109.61 47.9264 -15.6728 47.9264 -3477.16 GPRESSURE: 3496 -4077.54 1.16519 -14.2918 0.841381 -4112.25 47.9708 -13.4668 50.7718 -3483.34 ENERGY: 3496 3158.3147 4017.7787 5595.1450 12.1081 -109591.6823 4897.6568 0.0000 0.0000 0.0000 -91910.6789 0.0000 -91910.6789 -91910.6789 0.0000 -3887.0819 -3891.0454 373612.4489 -3887.0819 -3891.0454 LINE MINIMIZER BRACKET: DX 0.000313451 0.000359315 DU -0.2246 0.29233 DUDX -1376.08 26.4507 1637.08 PRESSURE: 3497 -4074.57 1.86094 -15.6891 1.86094 -4109.89 47.993 -15.6891 47.993 -3477.37 GPRESSURE: 3497 -4077.41 1.16277 -14.289 0.780983 -4112.43 47.9166 -13.4513 50.7521 -3483.42 ENERGY: 3497 3158.3267 4017.7628 5595.1437 12.1111 -109591.6305 4897.6136 0.0000 0.0000 0.0000 -91910.6727 0.0000 -91910.6727 -91910.6727 0.0000 -3887.2759 -3891.0863 373612.4489 -3887.2759 -3891.0863 LINE MINIMIZER BRACKET: DX 3.13451e-05 0.000359315 DU -0.00624969 0.29233 DUDX -113.926 26.4507 1637.08 PRESSURE: 3498 -4074.48 1.98396 -15.6759 1.98396 -4109.64 47.9303 -15.6759 47.9303 -3477.18 GPRESSURE: 3498 -4077.53 1.16461 -14.2928 0.835159 -4112.27 47.9626 -13.4667 50.7671 -3483.35 ENERGY: 3498 3158.3158 4017.7771 5595.1449 12.1084 -109591.6759 4897.6525 0.0000 0.0000 0.0000 -91910.6772 0.0000 -91910.6772 -91910.6772 0.0000 -3887.0999 -3891.0482 373612.4489 -3887.0999 -3891.0482 LINE MINIMIZER BRACKET: DX 3.13451e-06 0.000359315 DU -0.00165652 0.29233 DUDX 12.4367 26.4507 1637.08 PRESSURE: 3499 -4074.48 1.99784 -15.6728 1.99784 -4109.61 47.9264 -15.6728 47.9264 -3477.16 GPRESSURE: 3499 -4077.54 1.16519 -14.2918 0.841381 -4112.25 47.9708 -13.4668 50.7718 -3483.34 ENERGY: 3499 3158.3147 4017.7787 5595.1450 12.1081 -109591.6823 4897.6568 0.0000 0.0000 0.0000 -91910.6789 0.0000 -91910.6789 -91910.6789 0.0000 -3887.0819 -3891.0454 373612.4489 -3887.0819 -3891.0454 LINE MINIMIZER REDUCING GRADIENT FROM 4012.46 TO 4.01246 PRESSURE: 3500 -4073.8 2.05489 -14.9646 2.05489 -4108.88 48.3305 -14.9646 48.3305 -3479.02 GPRESSURE: 3500 -4076.77 0.65586 -13.6979 1.22032 -4111.96 48.6081 -12.6141 50.8844 -3484.71 TIMING: 3500 CPU: 568.619, 0.158356/step Wall: 568.619, 0.158356/step, 0.0219938 hours remaining, 2587.566406 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: 3500 3157.7291 4017.4911 5595.1584 12.0787 -109592.3498 4898.0313 0.0000 0.0000 0.0000 -91911.8612 0.0000 -91911.8612 -91911.8612 0.0000 -3887.2340 -3891.1456 373612.4489 -3887.2340 -3891.1456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3501 -4073.32 2.16333 -14.2219 2.16333 -4108.46 48.7727 -14.2219 48.7727 -3481.18 GPRESSURE: 3501 -4075.98 0.208271 -13.0668 1.66766 -4111.75 49.2793 -11.7221 51.0273 -3486.16 ENERGY: 3501 3157.4274 4017.3057 5595.1774 12.0560 -109593.0743 4898.4464 0.0000 0.0000 0.0000 -91912.6614 0.0000 -91912.6614 -91912.6614 0.0000 -3887.6523 -3891.2929 373612.4489 -3887.6523 -3891.2929 PRESSURE: 3502 -4072.94 2.34883 -12.786 2.34883 -4108.19 49.6174 -12.786 49.6174 -3486.1 GPRESSURE: 3502 -4074.32 -0.700974 -11.8496 2.54976 -4111.21 50.5459 -9.98354 51.2463 -3489 ENERGY: 3502 3157.6771 4017.2416 5595.2324 12.0311 -109594.4915 4899.4012 0.0000 0.0000 0.0000 -91912.9081 0.0000 -91912.9081 -91912.9081 0.0000 -3889.0746 -3891.5136 373612.4489 -3889.0746 -3891.5136 PRESSURE: 3503 -4074.86 2.37773 -9.8253 2.37773 -4110.4 51.525 -9.8253 51.525 -3498.58 GPRESSURE: 3503 -4071.11 -2.80066 -9.26142 4.06696 -4110.11 53.2131 -6.40299 51.7968 -3494.8 ENERGY: 3503 3161.6004 4018.3404 5595.4107 12.0632 -109597.5611 4901.8364 0.0000 0.0000 0.0000 -91908.3101 0.0000 -91908.3101 -91908.3101 0.0000 -3894.6134 -3892.0061 373612.4489 -3894.6134 -3892.0061 LINE MINIMIZER BRACKET: DX 0.000699726 0.00139945 DU -0.246729 4.59805 DUDX -1579.96 865.276 5805.04 PRESSURE: 3504 -4073.01 2.30435 -13.3194 2.30435 -4108.19 49.2922 -13.3194 49.2922 -3484.24 GPRESSURE: 3504 -4074.95 -0.358646 -12.3046 2.25424 -4111.42 50.0737 -10.6277 51.1465 -3487.98 ENERGY: 3504 3157.4580 4017.2175 5595.2103 12.0368 -109593.9917 4899.0427 0.0000 0.0000 0.0000 -91913.0263 0.0000 -91913.0263 -91913.0263 0.0000 -3888.4789 -3891.4467 373612.4489 -3888.4789 -3891.4467 LINE MINIMIZER BRACKET: DX 0.000451157 0.000248569 DU -0.364954 0.118225 DUDX -1579.96 -4.90896 865.276 PRESSURE: 3505 -4072.99 2.31573 -13.2501 2.31573 -4108.18 49.3171 -13.2501 49.3171 -3484.41 GPRESSURE: 3505 -4074.87 -0.386518 -12.2436 2.29006 -4111.39 50.1138 -10.5472 51.1495 -3488.07 ENERGY: 3505 3157.4735 4017.2176 5595.2123 12.0361 -109594.0321 4899.0775 0.0000 0.0000 0.0000 -91913.0150 0.0000 -91913.0150 -91913.0150 0.0000 -3888.5240 -3891.4444 373612.4489 -3888.5240 -3891.4444 LINE MINIMIZER BRACKET: DX 0.000451157 2.48569e-05 DU -0.364954 0.0113602 DUDX -1579.96 -4.90896 81.9824 PRESSURE: 3506 -4073 2.30331 -13.314 2.30331 -4108.19 49.2945 -13.314 49.2945 -3484.26 GPRESSURE: 3506 -4074.94 -0.364099 -12.3 2.25568 -4111.42 50.078 -10.6213 51.1466 -3487.99 ENERGY: 3506 3157.4595 4017.2175 5595.2105 12.0368 -109593.9968 4899.0461 0.0000 0.0000 0.0000 -91913.0264 0.0000 -91913.0264 -91913.0264 0.0000 -3888.4846 -3891.4478 373612.4489 -3888.4846 -3891.4478 LINE MINIMIZER BRACKET: DX 2.48569e-06 2.23712e-05 DU -5.12429e-05 0.0114114 DUDX -4.90896 3.78358 81.9824 LINE MINIMIZER REDUCING GRADIENT FROM 4061.15 TO 4.06115 PRESSURE: 3507 -4074.64 1.88042 -11.8933 1.88042 -4111.69 46.8371 -11.8933 46.8371 -3486 GPRESSURE: 3507 -4073 -0.560537 -11.07 3.99394 -4111.33 45.9557 -8.90305 46.0809 -3486.78 ENERGY: 3507 3158.7872 4016.0669 5595.1610 12.0709 -109596.7548 4899.7313 0.0000 0.0000 0.0000 -91914.9374 0.0000 -91914.9374 -91914.9374 0.0000 -3890.7764 -3890.3706 373612.4489 -3890.7764 -3890.3706 PRESSURE: 3508 -4077.35 1.47277 -10.5128 1.47277 -4116.09 44.4693 -10.5128 44.4693 -3488.67 GPRESSURE: 3508 -4071.28 -0.722054 -9.86947 5.78219 -4111.22 41.8867 -7.23278 41.0671 -3485.66 ENERGY: 3508 3161.2817 4015.3120 5595.1350 12.1387 -109599.6435 4900.5804 0.0000 0.0000 0.0000 -91915.1956 0.0000 -91915.1956 -91915.1956 0.0000 -3894.0351 -3889.3886 373612.4489 -3894.0351 -3889.3886 PRESSURE: 3509 -4085.15 0.601852 -7.68058 0.601852 -4127.84 39.7707 -7.68058 39.7707 -3496.55 GPRESSURE: 3509 -4067.63 -1.03176 -7.39587 9.40291 -4111.24 33.6626 -3.84419 30.9758 -3483.42 ENERGY: 3509 3169.7786 4014.9897 5595.1526 12.3751 -109605.5757 4902.8018 0.0000 0.0000 0.0000 -91910.4779 0.0000 -91910.4779 -91910.4779 0.0000 -3903.1788 -3887.4275 373612.4489 -3903.1788 -3887.4275 LINE MINIMIZER BRACKET: DX 0.00068572 0.00137144 DU -0.258199 4.71775 DUDX -1547.09 977.941 6071.33 PRESSURE: 3510 -4076.28 1.62356 -11.0028 1.62356 -4114.43 45.3111 -11.0028 45.3111 -3487.66 GPRESSURE: 3510 -4071.91 -0.664411 -10.2968 5.13674 -4111.3 43.3459 -7.82818 42.8678 -3486.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3510 3160.2465 4015.5389 5595.1417 12.1104 -109598.6267 4900.2545 0.0000 0.0000 0.0000 -91915.3347 0.0000 -91915.3347 -91915.3347 0.0000 -3892.7902 -3889.7764 373612.4489 -3892.7902 -3889.7764 LINE MINIMIZER BRACKET: DX 0.000438173 0.000247547 DU -0.397297 0.139098 DUDX -1547.09 65.004 977.941 PRESSURE: 3511 -4076.09 1.64289 -11.0979 1.64289 -4114.16 45.4594 -11.0979 45.4594 -3487.49 GPRESSURE: 3511 -4072.01 -0.659166 -10.3807 5.01584 -4111.32 43.6031 -7.94168 43.1849 -3486.2 ENERGY: 3511 3160.0792 4015.5844 5595.1432 12.1058 -109598.4460 4900.1991 0.0000 0.0000 0.0000 -91915.3342 0.0000 -91915.3342 -91915.3342 0.0000 -3892.5803 -3889.8435 373612.4489 -3892.5803 -3889.8435 LINE MINIMIZER BRACKET: DX 4.38173e-05 0.000247547 DU -0.000461451 0.139098 DUDX -96.4309 65.004 977.941 PRESSURE: 3512 -4076.2 1.62767 -11.0437 1.62767 -4114.31 45.38 -11.0437 45.38 -3487.6 GPRESSURE: 3512 -4071.95 -0.666324 -10.3325 5.07998 -4111.3 43.4612 -7.87721 43.0085 -3486.16 ENERGY: 3512 3160.1739 4015.5583 5595.1424 12.1084 -109598.5510 4900.2306 0.0000 0.0000 0.0000 -91915.3374 0.0000 -91915.3374 -91915.3374 0.0000 -3892.7015 -3889.8068 373612.4489 -3892.7015 -3889.8068 LINE MINIMIZER BRACKET: DX 2.49632e-05 1.88541e-05 DU -0.00318129 0.00271984 DUDX -96.4309 -4.50259 65.004 PRESSURE: 3513 -4076.21 1.62892 -11.0392 1.62892 -4114.32 45.3754 -11.0392 45.3754 -3487.6 GPRESSURE: 3513 -4071.95 -0.664403 -10.3284 5.08722 -4111.3 43.4522 -7.87164 42.9969 -3486.16 ENERGY: 3513 3160.1812 4015.5563 5595.1423 12.1086 -109598.5587 4900.2330 0.0000 0.0000 0.0000 -91915.3374 0.0000 -91915.3374 -91915.3374 0.0000 -3892.7106 -3889.8041 373612.4489 -3892.7106 -3889.8041 LINE MINIMIZER BRACKET: DX 2.49632e-05 1.88541e-06 DU -0.00318129 2.59183e-05 DUDX -96.4309 -4.50259 2.42958 LINE MINIMIZER REDUCING GRADIENT FROM 3863.58 TO 3.86358 PRESSURE: 3514 -4080.38 0.635651 -11.3964 0.635651 -4117.34 45.5612 -11.3964 45.5612 -3487.73 GPRESSURE: 3514 -4075.96 -1.35868 -10.8424 5.05429 -4111.64 44.1564 -9.32924 43.5522 -3484.43 ENERGY: 3514 3161.5128 4014.0051 5595.1113 12.1758 -109600.8937 4900.9474 0.0000 0.0000 0.0000 -91917.1413 0.0000 -91917.1413 -91917.1413 0.0000 -3895.1478 -3890.6736 373612.4489 -3895.1478 -3890.6736 PRESSURE: 3515 -4085.32 -0.390088 -11.7475 -0.390088 -4121.26 45.715 -11.7475 45.715 -3488.75 GPRESSURE: 3515 -4079.92 -2.07467 -11.3339 5.00266 -4111.99 44.8045 -10.7705 44.0606 -3482.76 ENERGY: 3515 3164.1007 4012.8423 5595.1001 12.2696 -109603.2794 4901.8168 0.0000 0.0000 0.0000 -91917.1498 0.0000 -91917.1498 -91917.1498 0.0000 -3898.4435 -3891.5568 373612.4489 -3898.4435 -3891.5568 PRESSURE: 3516 -4097.59 -2.46043 -12.5195 -2.46043 -4131.93 46.148 -12.5195 46.148 -3493.25 GPRESSURE: 3516 -4087.79 -3.49786 -12.3327 4.91982 -4112.85 46.1518 -13.671 45.1389 -3479.4 ENERGY: 3516 3173.0396 4011.6847 5595.1368 12.5373 -109608.2108 4904.0498 0.0000 0.0000 0.0000 -91911.7626 0.0000 -91911.7626 -91911.7626 0.0000 -3907.5916 -3893.3472 373612.4489 -3907.5916 -3893.3472 LINE MINIMIZER BRACKET: DX 0.00069316 0.00138632 DU -0.00844166 5.38716 DUDX -1281.61 1306.6 6511.52 PRESSURE: 3517 -4082.77 0.109719 -11.5723 0.109719 -4119.22 45.6786 -11.5723 45.6786 -3488.15 GPRESSURE: 3517 -4077.96 -1.72845 -11.0906 5.0169 -4111.83 44.5278 -10.0564 43.8503 -3483.59 ENERGY: 3517 3162.6618 4013.3697 5595.1032 12.2198 -109602.0979 4901.3663 0.0000 0.0000 0.0000 -91917.3771 0.0000 -91917.3771 -91917.3771 0.0000 -3896.7110 -3891.1247 373612.4489 -3896.7110 -3891.1247 LINE MINIMIZER BRACKET: DX 0.000349781 0.000343379 DU -0.235752 0.22731 DUDX -1281.61 23.4974 1306.6 PRESSURE: 3518 -4082.52 0.165612 -11.5479 0.165612 -4119 45.6661 -11.5479 45.6661 -3488.07 GPRESSURE: 3518 -4077.76 -1.68823 -11.0598 5.02319 -4111.79 44.4895 -9.97671 43.8201 -3483.65 ENERGY: 3518 3162.5325 4013.4288 5595.1038 12.2151 -109601.9643 4901.3226 0.0000 0.0000 0.0000 -91917.3614 0.0000 -91917.3614 -91917.3614 0.0000 -3896.5317 -3891.0668 373612.4489 -3896.5317 -3891.0668 LINE MINIMIZER BRACKET: DX 3.49781e-05 0.000343379 DU -0.0156684 0.22731 DUDX -107.055 23.4974 1306.6 PRESSURE: 3519 -4082.75 0.115249 -11.571 0.115249 -4119.2 45.6747 -11.571 45.6747 -3488.14 GPRESSURE: 3519 -4077.94 -1.72447 -11.0889 5.01748 -4111.83 44.5216 -10.0497 43.8447 -3483.6 ENERGY: 3519 3162.6487 4013.3756 5595.1032 12.2193 -109602.0878 4901.3619 0.0000 0.0000 0.0000 -91917.3789 0.0000 -91917.3789 -91917.3789 0.0000 -3896.6963 -3891.1223 373612.4489 -3896.6963 -3891.1223 LINE MINIMIZER BRACKET: DX 3.14802e-05 3.49781e-06 DU -0.0175162 0.0018478 DUDX -107.055 10.4373 23.4974 PRESSURE: 3520 -4082.72 0.120071 -11.5676 0.120071 -4119.19 45.6713 -11.5676 45.6713 -3488.14 GPRESSURE: 3520 -4077.92 -1.72106 -11.0844 5.01846 -4111.83 44.5153 -10.0414 43.8395 -3483.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3520 3162.6370 4013.3809 5595.1033 12.2189 -109602.0764 4901.3580 0.0000 0.0000 0.0000 -91917.3783 0.0000 -91917.3783 -91917.3783 0.0000 -3896.6807 -3891.1176 373612.4489 -3896.6807 -3891.1176 LINE MINIMIZER BRACKET: DX 3.14802e-06 3.49781e-06 DU -0.000650132 0.0018478 DUDX -1.30916 10.4373 23.4974 LINE MINIMIZER REDUCING GRADIENT FROM 3410.81 TO 3.41081 PRESSURE: 3521 -4077.29 1.36665 -11.9333 1.36665 -4116.02 46.7327 -11.9333 46.7327 -3489.63 GPRESSURE: 3521 -4076.06 -1.24844 -12.0739 4.99369 -4110.5 46.0539 -11.5514 45.4294 -3485.13 ENERGY: 3521 3161.7538 4011.9807 5595.1042 12.2210 -109602.0616 4901.8589 0.0000 0.0000 0.0000 -91919.1430 0.0000 -91919.1430 -91919.1430 0.0000 -3894.3120 -3890.5626 373612.4489 -3894.3120 -3890.5626 PRESSURE: 3522 -4072.6 2.51292 -12.3344 2.51292 -4113.55 47.7932 -12.3344 47.7932 -3491.83 GPRESSURE: 3522 -4074.22 -0.867378 -13.0774 4.88639 -4109.12 47.5666 -13.0739 46.9888 -3486.59 ENERGY: 3522 3161.8613 4010.9238 5595.1245 12.2526 -109602.0579 4902.4981 0.0000 0.0000 0.0000 -91919.3975 0.0000 -91919.3975 -91919.3975 0.0000 -3892.6588 -3889.9771 373612.4489 -3892.6588 -3889.9771 PRESSURE: 3523 -4065.2 4.76085 -13.153 4.76085 -4110.97 50.1206 -13.153 50.1206 -3498.37 GPRESSURE: 3523 -4070.3 -0.121499 -15.0543 4.65746 -4106.39 50.7025 -16.0954 50.2351 -3489.49 ENERGY: 3523 3165.0519 4009.8404 5595.2226 12.4047 -109602.1161 4904.2153 0.0000 0.0000 0.0000 -91915.3812 0.0000 -91915.3812 -91915.3812 0.0000 -3891.5134 -3888.7261 373612.4489 -3891.5134 -3888.7261 LINE MINIMIZER BRACKET: DX 0.000725389 0.00145078 DU -0.254486 4.01631 DUDX -1378.89 660.199 4766.95 PRESSURE: 3524 -4074.08 2.15869 -12.1851 2.15869 -4114.28 47.419 -12.1851 47.419 -3491.05 GPRESSURE: 3524 -4074.85 -0.973828 -12.7342 4.94073 -4109.58 47.0493 -12.5614 46.4539 -3486.14 ENERGY: 3524 3161.7172 4011.2311 5595.1158 12.2390 -109602.0750 4902.2739 0.0000 0.0000 0.0000 -91919.4980 0.0000 -91919.4980 -91919.4980 0.0000 -3893.1378 -3890.1909 373612.4489 -3893.1378 -3890.1909 LINE MINIMIZER BRACKET: DX 0.00048855 0.000236839 DU -0.354986 0.1005 DUDX -1378.89 -6.59262 660.199 PRESSURE: 3525 -4073.94 2.20633 -12.1926 2.20633 -4114.21 47.4681 -12.1926 47.4681 -3491.13 GPRESSURE: 3525 -4074.8 -0.951729 -12.7605 4.94759 -4109.54 47.1129 -12.606 46.5198 -3486.19 ENERGY: 3525 3161.7269 4011.1988 5595.1166 12.2403 -109602.0790 4902.2956 0.0000 0.0000 0.0000 -91919.5009 0.0000 -91919.5009 -91919.5009 0.0000 -3893.0925 -3890.1756 373612.4489 -3893.0925 -3890.1756 LINE MINIMIZER BRACKET: DX 2.36839e-05 0.000213155 DU -0.00292006 0.103421 DUDX -6.59262 60.0136 660.199 PRESSURE: 3526 -4073.96 2.19498 -12.1914 2.19498 -4114.22 47.4612 -12.1914 47.4612 -3491.11 GPRESSURE: 3526 -4074.81 -0.959049 -12.7564 4.94316 -4109.54 47.1038 -12.5987 46.5102 -3486.18 ENERGY: 3526 3161.7252 4011.2040 5595.1164 12.2400 -109602.0748 4902.2920 0.0000 0.0000 0.0000 -91919.4970 0.0000 -91919.4970 -91919.4970 0.0000 -3893.0962 -3890.1745 373612.4489 -3893.0962 -3890.1745 LINE MINIMIZER BRACKET: DX 3.877e-06 0.000213155 DU -0.00384795 0.103421 DUDX 49.1155 60.0136 660.199 PRESSURE: 3527 -4073.94 2.20633 -12.1926 2.20633 -4114.21 47.4681 -12.1926 47.4681 -3491.13 GPRESSURE: 3527 -4074.8 -0.951728 -12.7605 4.9476 -4109.54 47.1129 -12.6059 46.5198 -3486.19 ENERGY: 3527 3161.7269 4011.1988 5595.1166 12.2403 -109602.0790 4902.2956 0.0000 0.0000 0.0000 -91919.5009 0.0000 -91919.5009 -91919.5009 0.0000 -3893.0925 -3890.1756 373612.4489 -3893.0925 -3890.1756 LINE MINIMIZER REDUCING GRADIENT FROM 3916.37 TO 3.91637 PRESSURE: 3528 -4072.39 4.96986 -12.1153 4.96986 -4115.54 47.6605 -12.1153 47.6605 -3488.85 GPRESSURE: 3528 -4075.07 1.51459 -13.503 6.30585 -4111.5 45.5743 -13.1813 44.7732 -3484.56 ENERGY: 3528 3161.2615 4010.5672 5595.0973 12.1852 -109603.5326 4903.1589 0.0000 0.0000 0.0000 -91921.2623 0.0000 -91921.2623 -91921.2623 0.0000 -3892.2602 -3890.3750 373612.4489 -3892.2602 -3890.3750 PRESSURE: 3529 -4071.64 7.7451 -12.0543 7.7451 -4117.78 47.9506 -12.0543 47.9506 -3487.37 GPRESSURE: 3529 -4075.3 3.99782 -14.2384 7.69704 -4113.46 44.1175 -13.7572 43.1058 -3482.89 ENERGY: 3529 3161.8983 4010.3126 5595.1007 12.1531 -109605.0061 4904.1786 0.0000 0.0000 0.0000 -91921.3629 0.0000 -91921.3629 -91921.3629 0.0000 -3892.2622 -3890.5517 373612.4489 -3892.2622 -3890.5517 PRESSURE: 3530 -4072.68 13.0854 -12.0293 13.0854 -4124.92 48.5424 -12.0293 48.5424 -3487.17 GPRESSURE: 3530 -4075.83 8.77478 -15.7158 10.2931 -4117.38 41.1521 -14.927 39.7101 -3479.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3530 3166.4897 4010.9342 5595.1739 12.1569 -109608.1878 4906.7161 0.0000 0.0000 0.0000 -91916.7172 0.0000 -91916.7172 -91916.7172 0.0000 -3894.9251 -3890.9895 373612.4489 -3894.9251 -3890.9895 LINE MINIMIZER BRACKET: DX 0.000660012 0.00132002 DU -0.100574 4.64573 DUDX -1453.61 1021.62 6016.25 PRESSURE: 3531 -4071.88 6.56907 -12.0617 6.56907 -4116.72 47.81 -12.0617 47.81 -3487.92 GPRESSURE: 3531 -4075.22 2.94566 -13.9053 7.12247 -4112.63 44.7403 -13.4918 43.8187 -3483.63 ENERGY: 3531 3161.4856 4010.3771 5595.0965 12.1643 -109604.3737 4903.7153 0.0000 0.0000 0.0000 -91921.5350 0.0000 -91921.5350 -91921.5350 0.0000 -3892.1707 -3890.4905 373612.4489 -3892.1707 -3890.4905 LINE MINIMIZER BRACKET: DX 0.00037284 0.000287172 DU -0.272662 0.172088 DUDX -1453.61 -56.7571 1021.62 PRESSURE: 3532 -4071.86 6.681 -12.0654 6.681 -4116.81 47.8201 -12.0654 47.8201 -3487.86 GPRESSURE: 3532 -4075.24 3.04473 -13.9429 7.17471 -4112.7 44.6759 -13.523 43.744 -3483.56 ENERGY: 3532 3161.5175 4010.3674 5595.0967 12.1630 -109604.4409 4903.7602 0.0000 0.0000 0.0000 -91921.5360 0.0000 -91921.5360 -91921.5360 0.0000 -3892.1770 -3890.5009 373612.4489 -3892.1770 -3890.5009 LINE MINIMIZER BRACKET: DX 2.87172e-05 0.000258455 DU -0.00105709 0.173145 DUDX -56.7571 50.9748 1021.62 PRESSURE: 3533 -4071.86 6.64703 -12.058 6.64703 -4116.78 47.8191 -12.058 47.8191 -3487.87 GPRESSURE: 3533 -4075.23 3.01455 -13.9258 7.15819 -4112.68 44.6961 -13.5074 43.7676 -3483.57 ENERGY: 3533 3161.5080 4010.3701 5595.0966 12.1633 -109604.4187 4903.7472 0.0000 0.0000 0.0000 -91921.5334 0.0000 -91921.5334 -91921.5334 0.0000 -3892.1722 -3890.4952 373612.4489 -3892.1722 -3890.4952 LINE MINIMIZER BRACKET: DX 8.33771e-06 0.000258455 DU -0.00266793 0.173145 DUDX 19.668 50.9748 1021.62 PRESSURE: 3534 -4071.86 6.681 -12.0654 6.681 -4116.81 47.8201 -12.0654 47.8201 -3487.86 GPRESSURE: 3534 -4075.24 3.04473 -13.9429 7.17471 -4112.7 44.6759 -13.523 43.744 -3483.56 ENERGY: 3534 3161.5175 4010.3674 5595.0967 12.1630 -109604.4409 4903.7602 0.0000 0.0000 0.0000 -91921.5360 0.0000 -91921.5360 -91921.5360 0.0000 -3892.1770 -3890.5009 373612.4489 -3892.1770 -3890.5009 LINE MINIMIZER REDUCING GRADIENT FROM 4101.76 TO 4.10176 PRESSURE: 3535 -4072.8 4.33969 -13.6486 4.33969 -4117.01 49.4378 -13.6486 49.4378 -3491.21 GPRESSURE: 3535 -4072 2.26753 -15.7982 5.43595 -4110.36 45.5748 -15.3594 44.1602 -3484.09 ENERGY: 3535 3162.0005 4010.9895 5595.0321 12.0838 -109607.9599 4904.6971 0.0000 0.0000 0.0000 -91923.1568 0.0000 -91923.1568 -91923.1568 0.0000 -3893.6712 -3888.8161 373612.4489 -3893.6712 -3888.8161 PRESSURE: 3536 -4074.77 1.96546 -15.2312 1.96546 -4118.26 51.0878 -15.2312 51.0878 -3495.67 GPRESSURE: 3536 -4068.91 1.4436 -17.6211 3.65908 -4108.14 46.4903 -17.1688 44.5857 -3484.82 ENERGY: 3536 3163.7278 4012.0249 5594.9865 12.0281 -109611.6663 4905.7935 0.0000 0.0000 0.0000 -91923.1054 0.0000 -91923.1054 -91923.1054 0.0000 -3896.2316 -3887.2887 373612.4489 -3896.2316 -3887.2887 LINE MINIMIZER BRACKET: DX 0.000641512 0.000641512 DU -1.62079 0.0513989 DUDX -4101.76 -1292.97 1528.15 PRESSURE: 3537 -4073.62 3.2035 -14.3536 3.2035 -4117.52 50.1957 -14.3536 50.1957 -3493.16 GPRESSURE: 3537 -4070.55 1.8625 -16.62 4.58116 -4109.35 45.9895 -16.1723 44.3434 -3484.39 ENERGY: 3537 3162.6586 4011.4255 5595.0083 12.0547 -109609.7017 4905.1930 0.0000 0.0000 0.0000 -91923.3616 0.0000 -91923.3616 -91923.3616 0.0000 -3894.7651 -3888.0982 373612.4489 -3894.7651 -3888.0982 LINE MINIMIZER BRACKET: DX 0.00030204 0.000339473 DU -0.204771 0.25617 DUDX -1292.97 33.6142 1528.15 PRESSURE: 3538 -4073.52 3.33878 -14.2807 3.33878 -4117.43 50.1083 -14.2807 50.1083 -3492.95 GPRESSURE: 3538 -4070.69 1.9247 -16.5361 4.68959 -4109.43 45.9368 -16.0893 44.3132 -3484.36 ENERGY: 3538 3162.5804 4011.3778 5595.0105 12.0574 -109609.5157 4905.1418 0.0000 0.0000 0.0000 -91923.3479 0.0000 -91923.3479 -91923.3479 0.0000 -3894.6348 -3888.1584 373612.4489 -3894.6348 -3888.1584 LINE MINIMIZER BRACKET: DX 3.0204e-05 0.000339473 DU -0.0136896 0.25617 DUDX -99.1626 33.6142 1528.15 PRESSURE: 3539 -4073.61 3.21624 -14.3448 3.21624 -4117.52 50.1902 -14.3448 50.1902 -3493.14 GPRESSURE: 3539 -4070.56 1.8679 -16.6101 4.59138 -4109.36 45.9875 -16.1625 44.3439 -3484.39 ENERGY: 3539 3162.6506 4011.4207 5595.0085 12.0549 -109609.6841 4905.1879 0.0000 0.0000 0.0000 -91923.3614 0.0000 -91923.3614 -91923.3614 0.0000 -3894.7530 -3888.1054 373612.4489 -3894.7530 -3888.1054 LINE MINIMIZER BRACKET: DX 3.0204e-06 0.000339473 DU -0.000223101 0.25617 DUDX 20.3268 33.6142 1528.15 PRESSURE: 3540 -4073.62 3.2035 -14.3536 3.2035 -4117.52 50.1957 -14.3536 50.1957 -3493.16 GPRESSURE: 3540 -4070.55 1.86251 -16.62 4.58117 -4109.35 45.9895 -16.1723 44.3434 -3484.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3540 3162.6586 4011.4255 5595.0083 12.0547 -109609.7017 4905.1930 0.0000 0.0000 0.0000 -91923.3616 0.0000 -91923.3616 -91923.3616 0.0000 -3894.7651 -3888.0982 373612.4489 -3894.7651 -3888.0982 LINE MINIMIZER REDUCING GRADIENT FROM 3281.53 TO 3.28153 PRESSURE: 3541 -4074.88 3.71625 -13.6943 3.71625 -4118.08 48.868 -13.6943 48.868 -3494.69 GPRESSURE: 3541 -4070.37 2.41604 -16.1345 4.85491 -4110.08 45.5809 -15.2825 43.9044 -3485.64 ENERGY: 3541 3162.5140 4012.1166 5594.9661 12.0346 -109611.6408 4905.6346 0.0000 0.0000 0.0000 -91924.3749 0.0000 -91924.3749 -91924.3749 0.0000 -3895.8825 -3888.6971 373612.4489 -3895.8825 -3888.6971 PRESSURE: 3542 -4076.41 4.25816 -13.009 4.25816 -4118.88 47.5173 -13.009 47.5173 -3496.33 GPRESSURE: 3542 -4070.27 3.00198 -15.6102 5.15871 -4110.86 45.1457 -14.3588 43.4344 -3486.83 ENERGY: 3542 3162.5712 4012.8851 5594.9294 12.0249 -109613.6153 4906.1057 0.0000 0.0000 0.0000 -91925.0990 0.0000 -91925.0990 -91925.0990 0.0000 -3897.2076 -3889.3211 373612.4489 -3897.2076 -3889.3211 PRESSURE: 3543 -4079.82 5.31081 -11.6947 5.31081 -4120.96 44.852 -11.6947 44.852 -3500.16 GPRESSURE: 3543 -4069.91 4.14399 -14.6055 5.73138 -4112.34 44.2896 -12.5519 42.5162 -3489.21 ENERGY: 3543 3163.2902 4014.6545 5594.8728 12.0365 -109617.5129 4907.1380 0.0000 0.0000 0.0000 -91925.5209 0.0000 -91925.5209 -91925.5209 0.0000 -3900.3165 -3890.4865 373612.4489 -3900.3165 -3890.4865 PRESSURE: 3544 -4089 7.26193 -9.12767 7.26193 -4127.31 39.6082 -9.12767 39.6082 -3510.04 GPRESSURE: 3544 -4069.37 6.23715 -12.5628 6.70896 -4115.24 42.5862 -8.92313 40.6869 -3494.05 ENERGY: 3544 3167.1481 4019.1220 5594.8276 12.1856 -109625.5119 4909.5757 0.0000 0.0000 0.0000 -91922.6529 0.0000 -91922.6529 -91922.6529 0.0000 -3908.7828 -3892.8882 373612.4489 -3908.7828 -3892.8882 LINE MINIMIZER BRACKET: DX 0.000708939 0.00141788 DU -0.421883 2.86795 DUDX -1512.82 260.55 3827.58 PRESSURE: 3545 -4079.26 5.14135 -11.8915 5.14135 -4120.63 45.2371 -11.8915 45.2371 -3499.57 GPRESSURE: 3545 -4069.97 3.96079 -14.7573 5.63389 -4112.15 44.4004 -12.8261 42.6376 -3488.88 ENERGY: 3545 3163.1287 4014.3651 5594.8800 12.0321 -109616.9424 4906.9729 0.0000 0.0000 0.0000 -91925.5636 0.0000 -91925.5636 -91925.5636 0.0000 -3899.8229 -3890.3354 373612.4489 -3899.8229 -3890.3354 LINE MINIMIZER BRACKET: DX 0.000601 0.000107939 DU -0.464593 0.0427095 DUDX -1512.82 -9.8544 260.55 PRESSURE: 3546 -4079.32 5.16275 -11.8736 5.16275 -4120.67 45.1907 -11.8736 45.1907 -3499.64 GPRESSURE: 3546 -4069.97 3.98373 -14.7445 5.64831 -4112.17 44.3806 -12.8001 42.6179 -3488.92 ENERGY: 3546 3163.1440 4014.3937 5594.8792 12.0325 -109617.0039 4906.9893 0.0000 0.0000 0.0000 -91925.5652 0.0000 -91925.5652 -91925.5652 0.0000 -3899.8762 -3890.3552 373612.4489 -3899.8762 -3890.3552 LINE MINIMIZER BRACKET: DX 1.07939e-05 9.71451e-05 DU -0.00155259 0.0442621 DUDX -9.8544 17.187 260.55 PRESSURE: 3547 -4079.31 5.16152 -11.8763 5.16152 -4120.67 45.1963 -11.8763 45.1963 -3499.64 GPRESSURE: 3547 -4069.97 3.98234 -14.7468 5.64785 -4112.17 44.3834 -12.8036 42.6205 -3488.92 ENERGY: 3547 3163.1425 4014.3908 5594.8793 12.0324 -109616.9993 4906.9877 0.0000 0.0000 0.0000 -91925.5666 0.0000 -91925.5666 -91925.5666 0.0000 -3899.8725 -3890.3548 373612.4489 -3899.8725 -3890.3548 LINE MINIMIZER BRACKET: DX 9.71451e-06 1.07939e-06 DU -0.00294577 0.00139318 DUDX -9.8544 14.491 17.187 PRESSURE: 3548 -4079.31 5.16293 -11.8796 5.16293 -4120.67 45.1993 -11.8796 45.1993 -3499.63 GPRESSURE: 3548 -4069.97 3.9837 -14.7497 5.64986 -4112.17 44.3841 -12.8077 42.6211 -3488.92 ENERGY: 3548 3163.1411 4014.3883 5594.8794 12.0324 -109616.9974 4906.9862 0.0000 0.0000 0.0000 -91925.5700 0.0000 -91925.5700 -91925.5700 0.0000 -3899.8714 -3890.3567 373612.4489 -3899.8714 -3890.3567 LINE MINIMIZER BRACKET: DX 8.74306e-06 9.71451e-07 DU -0.00642978 0.00348401 DUDX -9.8544 12.0366 14.491 PRESSURE: 3549 -4079.31 5.16086 -11.881 5.16086 -4120.66 45.2022 -11.881 45.2022 -3499.63 GPRESSURE: 3549 -4069.97 3.98154 -14.7507 5.64838 -4112.17 44.3848 -12.8096 42.6219 -3488.92 ENERGY: 3549 3163.1398 4014.3859 5594.8794 12.0324 -109616.9920 4906.9849 0.0000 0.0000 0.0000 -91925.5695 0.0000 -91925.5695 -91925.5695 0.0000 -3899.8666 -3890.3547 373612.4489 -3899.8666 -3890.3547 LINE MINIMIZER BRACKET: DX 8.74306e-07 9.71451e-07 DU -0.000517196 0.00348401 DUDX 9.84419 12.0366 14.491 PRESSURE: 3550 -4079.31 5.16293 -11.8796 5.16293 -4120.67 45.1993 -11.8796 45.1993 -3499.63 GPRESSURE: 3550 -4069.97 3.9837 -14.7497 5.64987 -4112.17 44.3841 -12.8077 42.6211 -3488.92 TIMING: 3550 CPU: 576.81, 0.163836/step Wall: 576.81, 0.163836/step, 0.0204795 hours remaining, 2588.082031 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 3163.1411 4014.3883 5594.8794 12.0324 -109616.9974 4906.9862 0.0000 0.0000 0.0000 -91925.5700 0.0000 -91925.5700 -91925.5700 0.0000 -3899.8714 -3890.3567 373612.4489 -3899.8714 -3890.3567 LINE MINIMIZER REDUCING GRADIENT FROM 3476.82 TO 3.47682 PRESSURE: 3551 -4073.86 8.72253 -12.1334 8.72253 -4116.65 44.3199 -12.1334 44.3199 -3487.86 GPRESSURE: 3551 -4068.4 6.9177 -14.9612 7.86628 -4112.61 43.8105 -12.2598 42.7236 -3484.69 ENERGY: 3551 3161.5711 4014.9927 5594.8383 12.0636 -109618.4339 4907.8516 0.0000 0.0000 0.0000 -91927.1166 0.0000 -91927.1166 -91927.1166 0.0000 -3892.7921 -3888.5647 373612.4489 -3892.7921 -3888.5647 PRESSURE: 3552 -4069.32 12.3709 -12.4183 12.3709 -4113.63 43.4777 -12.4183 43.4777 -3477.05 GPRESSURE: 3552 -4066.98 9.93057 -15.1788 10.1601 -4113.26 43.2439 -11.7165 42.8371 -3480.7 ENERGY: 3552 3161.0557 4015.8994 5594.8122 12.1147 -109620.0847 4908.8318 0.0000 0.0000 0.0000 -91927.3709 0.0000 -91927.3709 -91927.3709 0.0000 -3886.6691 -3886.9815 373612.4489 -3886.6691 -3886.9815 PRESSURE: 3553 -4062.3 19.7016 -13.0585 19.7016 -4109.63 41.9426 -13.0585 41.9426 -3457.51 GPRESSURE: 3553 -4063.98 15.9707 -15.6193 14.7663 -4114.33 42.1643 -10.6311 43.1231 -3472.62 ENERGY: 3553 3163.1941 4018.6192 5594.8048 12.2762 -109623.2546 4911.1491 0.0000 0.0000 0.0000 -91923.2112 0.0000 -91923.2112 -91923.2112 0.0000 -3876.4789 -3883.6440 373612.4489 -3876.4789 -3883.6440 LINE MINIMIZER BRACKET: DX 0.000676785 0.00135357 DU -0.254291 4.15969 DUDX -1322.23 837.174 5176.33 PRESSURE: 3554 -4070.82 11.1031 -12.3033 11.1031 -4114.59 43.7736 -12.3033 43.7736 -3480.72 GPRESSURE: 3554 -4067.49 8.88346 -15.0883 9.36061 -4113.04 43.4476 -11.8911 42.8087 -3482.09 ENERGY: 3554 3161.1143 4015.5523 5594.8195 12.0948 -109619.5251 4908.4804 0.0000 0.0000 0.0000 -91927.4637 0.0000 -91927.4637 -91927.4637 0.0000 -3888.7099 -3887.5391 373612.4489 -3888.7099 -3887.5391 LINE MINIMIZER BRACKET: DX 0.00044322 0.000233566 DU -0.347135 0.0928435 DUDX -1322.23 91.2755 837.174 PRESSURE: 3555 -4071.1 10.8662 -12.2859 10.8662 -4114.79 43.8325 -12.2859 43.8325 -3481.42 GPRESSURE: 3555 -4067.57 8.68943 -15.0753 9.21219 -4113 43.4888 -11.9277 42.8057 -3482.36 ENERGY: 3555 3161.1397 4015.4905 5594.8211 12.0913 -109619.4158 4908.4153 0.0000 0.0000 0.0000 -91927.4580 0.0000 -91927.4580 -91927.4580 0.0000 -3889.1039 -3887.6417 373612.4489 -3889.1039 -3887.6417 LINE MINIMIZER BRACKET: DX 4.4322e-05 0.000233566 DU -0.00576238 0.0928435 DUDX -50.1894 91.2755 837.174 PRESSURE: 3556 -4070.88 11.0557 -12.3001 11.0557 -4114.63 43.7849 -12.3001 43.7849 -3480.86 GPRESSURE: 3556 -4067.5 8.84479 -15.086 9.33182 -4113.03 43.4551 -11.8985 42.8076 -3482.14 ENERGY: 3556 3161.1192 4015.5395 5594.8199 12.0941 -109619.5005 4908.4669 0.0000 0.0000 0.0000 -91927.4610 0.0000 -91927.4610 -91927.4610 0.0000 -3888.7887 -3887.5581 373612.4489 -3888.7887 -3887.5581 LINE MINIMIZER BRACKET: DX 9.14086e-06 0.000233566 DU -0.002751 0.0928435 DUDX 62.0981 91.2755 837.174 PRESSURE: 3557 -4070.82 11.1031 -12.3033 11.1031 -4114.59 43.7736 -12.3033 43.7736 -3480.72 GPRESSURE: 3557 -4067.49 8.88346 -15.0883 9.36061 -4113.04 43.4476 -11.8911 42.8087 -3482.09 ENERGY: 3557 3161.1143 4015.5523 5594.8195 12.0948 -109619.5251 4908.4804 0.0000 0.0000 0.0000 -91927.4637 0.0000 -91927.4637 -91927.4637 0.0000 -3888.7099 -3887.5391 373612.4489 -3888.7099 -3887.5391 LINE MINIMIZER REDUCING GRADIENT FROM 4376.07 TO 4.37607 PRESSURE: 3558 -4065.42 11.4563 -14.4282 11.4563 -4108.47 43.39 -14.4282 43.39 -3478.57 GPRESSURE: 3558 -4067.36 8.82696 -16.2828 8.89249 -4111.51 42.6328 -13.3933 43.0832 -3484.74 ENERGY: 3558 3159.3236 4016.2022 5594.7957 12.1510 -109621.2115 4909.4003 0.0000 0.0000 0.0000 -91929.3387 0.0000 -91929.3387 -91929.3387 0.0000 -3884.1536 -3887.8725 373612.4489 -3884.1536 -3887.8725 PRESSURE: 3559 -4060.92 11.7808 -16.6382 11.7808 -4103.28 43.0838 -16.6382 43.0838 -3477.25 GPRESSURE: 3559 -4067.19 8.74513 -17.5384 8.41042 -4109.94 41.8542 -14.9566 43.4015 -3487.3 ENERGY: 3559 3158.5285 4017.1858 5594.7904 12.2216 -109622.8808 4910.4564 0.0000 0.0000 0.0000 -91929.6981 0.0000 -91929.6981 -91929.6981 0.0000 -3880.4828 -3888.1432 373612.4489 -3880.4828 -3888.1432 PRESSURE: 3560 -4054.94 12.3345 -20.9402 12.3345 -4095.88 42.5013 -20.9402 42.5013 -3477.66 GPRESSURE: 3560 -4066.94 8.48952 -19.8622 7.37153 -4106.88 40.1993 -17.9001 43.9453 -3492.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560 3159.9400 4020.1553 5594.8354 12.4063 -109626.5315 4912.9955 0.0000 0.0000 0.0000 -91926.1990 0.0000 -91926.1990 -91926.1990 0.0000 -3876.1596 -3888.8433 373612.4489 -3876.1596 -3888.8433 LINE MINIMIZER BRACKET: DX 0.000591452 0.0011829 DU -0.359347 3.4991 DUDX -1956.3 475.686 5388.32 PRESSURE: 3561 -4061.81 11.7244 -16.1012 11.7244 -4104.3 43.1358 -16.1012 43.1358 -3477.45 GPRESSURE: 3561 -4067.21 8.77715 -17.2135 8.53101 -4110.26 42.012 -14.5652 43.3205 -3486.73 ENERGY: 3561 3158.6176 4016.9412 5594.7900 12.2049 -109622.4923 4910.2126 0.0000 0.0000 0.0000 -91929.7260 0.0000 -91929.7260 -91929.7260 0.0000 -3881.1887 -3888.0651 373612.4489 -3881.1887 -3888.0651 LINE MINIMIZER BRACKET: DX 0.000461591 0.000129861 DU -0.387244 0.0278974 DUDX -1956.3 -59.6444 475.686 PRESSURE: 3562 -4061.69 11.7328 -16.1636 11.7328 -4104.19 43.1265 -16.1636 43.1265 -3477.42 GPRESSURE: 3562 -4067.19 8.77549 -17.2534 8.52036 -4110.22 41.9912 -14.6111 43.3257 -3486.78 ENERGY: 3562 3158.6056 4016.9670 5594.7900 12.2067 -109622.5243 4910.2388 0.0000 0.0000 0.0000 -91929.7162 0.0000 -91929.7162 -91929.7162 0.0000 -3881.0994 -3888.0631 373612.4489 -3881.0994 -3888.0631 LINE MINIMIZER BRACKET: DX 0.000461591 1.411e-05 DU -0.387244 0.00970687 DUDX -1956.3 -59.6444 -1.49486 PRESSURE: 3563 -4061.81 11.7244 -16.1012 11.7244 -4104.3 43.1358 -16.1012 43.1358 -3477.45 GPRESSURE: 3563 -4067.21 8.77716 -17.2135 8.53101 -4110.26 42.012 -14.5652 43.3205 -3486.73 ENERGY: 3563 3158.6176 4016.9412 5594.7900 12.2049 -109622.4923 4910.2126 0.0000 0.0000 0.0000 -91929.7259 0.0000 -91929.7259 -91929.7259 0.0000 -3881.1887 -3888.0651 373612.4489 -3881.1887 -3888.0651 LINE MINIMIZER REDUCING GRADIENT FROM 4154.65 TO 4.15465 PRESSURE: 3564 -4063.88 10.7961 -15.6221 10.7961 -4104.82 42.7636 -15.6221 42.7636 -3479.15 GPRESSURE: 3564 -4067.7 9.04361 -16.0819 8.27755 -4109.42 42.0451 -13.908 44.2995 -3485.58 ENERGY: 3564 3159.1149 4017.7081 5594.7544 12.2187 -109626.3515 4910.9545 0.0000 0.0000 0.0000 -91931.6009 0.0000 -91931.6009 -91931.6009 0.0000 -3882.6155 -3887.5667 373612.4489 -3882.6155 -3887.5667 PRESSURE: 3565 -4066.97 9.80197 -15.0318 9.80197 -4106.27 42.413 -15.0318 42.413 -3481.65 GPRESSURE: 3565 -4068.3 9.23959 -14.8006 7.96175 -4108.6 42.0861 -13.1083 45.2771 -3484.39 ENERGY: 3565 3160.5188 4018.7779 5594.7407 12.2673 -109630.2854 4911.8195 0.0000 0.0000 0.0000 -91932.1611 0.0000 -91932.1611 -91932.1611 0.0000 -3884.9610 -3887.0977 373612.4489 -3884.9610 -3887.0977 PRESSURE: 3566 -4075.67 7.77178 -13.9442 7.77178 -4111.83 41.7839 -13.9442 41.7839 -3489.41 GPRESSURE: 3566 -4069.35 9.56002 -12.2374 7.28083 -4106.89 42.1665 -11.5064 47.2263 -3482.2 ENERGY: 3566 3166.0557 4021.8272 5594.7799 12.4686 -109638.2865 4913.9354 0.0000 0.0000 0.0000 -91929.2197 0.0000 -91929.2197 -91929.2197 0.0000 -3892.3023 -3886.1466 373612.4489 -3892.3023 -3886.1466 LINE MINIMIZER BRACKET: DX 0.000615578 0.00123116 DU -0.560209 2.9414 DUDX -1998.64 166.289 4534.1 PRESSURE: 3567 -4066.64 9.88215 -15.0972 9.88215 -4106.09 42.4487 -15.0972 42.4487 -3481.37 GPRESSURE: 3567 -4068.26 9.19976 -14.9354 7.97592 -4108.7 42.0837 -13.1964 45.1819 -3484.52 ENERGY: 3567 3160.3376 4018.6573 5594.7411 12.2609 -109629.9039 4911.7274 0.0000 0.0000 0.0000 -91932.1796 0.0000 -91932.1796 -91932.1796 0.0000 -3884.7009 -3887.1593 373612.4489 -3884.7009 -3887.1593 LINE MINIMIZER BRACKET: DX 0.00055402 6.15578e-05 DU -0.57872 0.0185115 DUDX -1998.64 -50.7106 166.289 PRESSURE: 3568 -4066.67 9.87095 -15.09 9.87095 -4106.1 42.4463 -15.09 42.4463 -3481.4 GPRESSURE: 3568 -4068.27 9.20032 -14.9212 7.97143 -4108.68 42.085 -13.1869 45.1927 -3484.51 ENERGY: 3568 3160.3553 4018.6692 5594.7410 12.2615 -109629.9392 4911.7366 0.0000 0.0000 0.0000 -91932.1756 0.0000 -91932.1756 -91932.1756 0.0000 -3884.7236 -3887.1504 373612.4489 -3884.7236 -3887.1504 LINE MINIMIZER BRACKET: DX 0.00055402 6.15578e-06 DU -0.57872 0.0040814 DUDX -1998.64 -50.7106 -29.0141 PRESSURE: 3569 -4066.64 9.88215 -15.0972 9.88215 -4106.09 42.4487 -15.0972 42.4487 -3481.37 GPRESSURE: 3569 -4068.26 9.19976 -14.9354 7.97592 -4108.7 42.0837 -13.1964 45.1819 -3484.52 ENERGY: 3569 3160.3376 4018.6573 5594.7411 12.2609 -109629.9039 4911.7274 0.0000 0.0000 0.0000 -91932.1796 0.0000 -91932.1796 -91932.1796 0.0000 -3884.7009 -3887.1593 373612.4489 -3884.7009 -3887.1593 LINE MINIMIZER REDUCING GRADIENT FROM 4011 TO 4.011 PRESSURE: 3570 -4065.38 10.3633 -16.9872 10.3633 -4105.59 45.4555 -16.9872 45.4555 -3477.27 GPRESSURE: 3570 -4063.95 11.365 -16.4773 9.75605 -4105.11 44.307 -14.6273 48.1136 -3478.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3570 3161.0511 4018.4176 5594.6545 12.2466 -109632.4103 4912.2032 0.0000 0.0000 0.0000 -91933.8373 0.0000 -91933.8373 -91933.8373 0.0000 -3882.7449 -3882.5207 373612.4489 -3882.7449 -3882.5207 PRESSURE: 3571 -4065.01 10.7462 -18.8914 10.7462 -4106.04 48.4528 -18.8914 48.4528 -3474.06 GPRESSURE: 3571 -4059.67 13.4258 -17.993 11.4301 -4101.61 46.4972 -16.0394 51.0047 -3472.56 ENERGY: 3571 3162.8816 4018.5021 5594.5842 12.2635 -109634.9806 4912.7914 0.0000 0.0000 0.0000 -91933.9578 0.0000 -91933.9578 -91933.9578 0.0000 -3881.7021 -3877.9445 373612.4489 -3881.7021 -3877.9445 PRESSURE: 3572 -4067.16 11.4891 -22.9032 11.4891 -4109.79 54.6533 -22.9032 54.6533 -3470.41 GPRESSURE: 3572 -4051.45 17.5022 -21.1318 14.7426 -4094.8 51.0011 -18.9541 56.8873 -3460.93 ENERGY: 3572 3169.8930 4019.6446 5594.4926 12.3903 -109640.4200 4914.3214 0.0000 0.0000 0.0000 -91929.6781 0.0000 -91929.6781 -91929.6781 0.0000 -3882.4544 -3869.0584 373612.4489 -3882.4544 -3869.0584 LINE MINIMIZER BRACKET: DX 0.000617656 0.00123531 DU -0.120497 4.27967 DUDX -1514.7 986.372 6013.57 PRESSURE: 3573 -4065.1 10.5565 -18.0935 10.5565 -4105.73 47.1815 -18.0935 47.1815 -3475.25 GPRESSURE: 3573 -4061.5 12.5362 -17.3614 10.7023 -4103.06 45.5635 -15.4498 49.7846 -3474.99 ENERGY: 3573 3161.9817 4018.4274 5594.6116 12.2526 -109633.9008 4912.5319 0.0000 0.0000 0.0000 -91934.0955 0.0000 -91934.0955 -91934.0955 0.0000 -3882.0275 -3879.8491 373612.4489 -3882.0275 -3879.8491 LINE MINIMIZER BRACKET: DX 0.000359823 0.000257833 DU -0.25817 0.137673 DUDX -1514.7 -58.4578 986.372 PRESSURE: 3574 -4065.09 10.5658 -18.1704 10.5658 -4105.74 47.3116 -18.1704 47.3116 -3475.12 GPRESSURE: 3574 -4061.32 12.6155 -17.4219 10.7656 -4102.9 45.6608 -15.5062 49.9098 -3474.75 ENERGY: 3574 3162.0629 4018.4323 5594.6087 12.2535 -109634.0048 4912.5570 0.0000 0.0000 0.0000 -91934.0904 0.0000 -91934.0904 -91934.0904 0.0000 -3881.9843 -3879.6552 373612.4489 -3881.9843 -3879.6552 LINE MINIMIZER BRACKET: DX 0.000359823 2.57833e-05 DU -0.25817 0.00510731 DUDX -1514.7 -58.4578 46.0271 PRESSURE: 3575 -4065.1 10.5574 -18.1035 10.5574 -4105.72 47.1922 -18.1035 47.1922 -3475.23 GPRESSURE: 3575 -4061.47 12.5451 -17.3697 10.7093 -4103.03 45.5706 -15.4576 49.7948 -3474.96 ENERGY: 3575 3161.9909 4018.4279 5594.6113 12.2527 -109633.9042 4912.5348 0.0000 0.0000 0.0000 -91934.0866 0.0000 -91934.0866 -91934.0866 0.0000 -3882.0139 -3879.8185 373612.4489 -3882.0139 -3879.8185 LINE MINIMIZER BRACKET: DX 0.000359823 2.93758e-06 DU -0.25817 0.00884588 DUDX -1514.7 -58.4578 -46.5282 PRESSURE: 3576 -4065.1 10.5565 -18.0935 10.5565 -4105.73 47.1815 -18.0935 47.1815 -3475.25 GPRESSURE: 3576 -4061.5 12.5362 -17.3614 10.7023 -4103.06 45.5635 -15.4498 49.7846 -3474.99 ENERGY: 3576 3161.9817 4018.4274 5594.6116 12.2526 -109633.9008 4912.5319 0.0000 0.0000 0.0000 -91934.0955 0.0000 -91934.0955 -91934.0955 0.0000 -3882.0275 -3879.8491 373612.4489 -3882.0275 -3879.8491 LINE MINIMIZER REDUCING GRADIENT FROM 3849.52 TO 3.84952 PRESSURE: 3577 -4061.66 12.1986 -18.7799 12.1986 -4105.05 47.1642 -18.7799 47.1642 -3479.85 GPRESSURE: 3577 -4060.45 13.4101 -17.8919 12.0146 -4103.18 45.0405 -16.2279 49.3803 -3479.87 ENERGY: 3577 3161.4152 4017.0397 5594.5255 12.2076 -109634.1957 4913.1861 0.0000 0.0000 0.0000 -91935.8216 0.0000 -91935.8216 -91935.8216 0.0000 -3882.1875 -3881.1678 373612.4489 -3882.1875 -3881.1678 PRESSURE: 3578 -4059.29 13.6985 -19.5154 13.6985 -4105.26 47.0982 -19.5154 47.0982 -3485.26 GPRESSURE: 3578 -4059.65 14.1353 -18.4455 13.1806 -4103.37 44.4519 -17.0225 48.9046 -3484.77 ENERGY: 3578 3161.7683 4015.9481 5594.4511 12.1766 -109634.6221 4913.9493 0.0000 0.0000 0.0000 -91936.3287 0.0000 -91936.3287 -91936.3287 0.0000 -3883.2729 -3882.5982 373612.4489 -3883.2729 -3882.5982 PRESSURE: 3579 -4056.76 16.7366 -21.137 16.7366 -4108.24 47.0887 -21.137 47.0887 -3498.38 GPRESSURE: 3579 -4057.82 15.6139 -19.6125 15.549 -4103.81 43.3385 -18.6687 48.0071 -3494.5 ENERGY: 3579 3165.2385 4014.6531 5594.3378 12.1569 -109635.4687 4915.8192 0.0000 0.0000 0.0000 -91933.2631 0.0000 -91933.2631 -91933.2631 0.0000 -3887.7947 -3885.3772 373612.4489 -3887.7947 -3885.3772 LINE MINIMIZER BRACKET: DX 0.000623179 0.00124636 DU -0.507061 3.06554 DUDX -1773.02 310.777 4509.61 PRESSURE: 3580 -4059.57 13.5042 -19.3977 13.5042 -4105.18 47.0902 -19.3977 47.0902 -3484.47 GPRESSURE: 3580 -4059.76 14.049 -18.3527 13.0328 -4103.35 44.5179 -16.8979 48.9546 -3484.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3580 3161.6647 4016.0813 5594.4607 12.1800 -109634.5613 4913.8372 0.0000 0.0000 0.0000 -91936.3373 0.0000 -91936.3373 -91936.3373 0.0000 -3883.0741 -3882.4000 373612.4489 -3883.0741 -3882.4000 LINE MINIMIZER BRACKET: DX 0.000537061 8.61181e-05 DU -0.515728 0.00866751 DUDX -1773.02 22.3188 310.777 PRESSURE: 3581 -4059.73 13.3666 -19.3378 13.3666 -4105.14 47.0985 -19.3378 47.0985 -3483.94 GPRESSURE: 3581 -4059.81 13.9782 -18.3094 12.9235 -4103.33 44.5726 -16.8344 48.9993 -3483.63 ENERGY: 3581 3161.6090 4016.1673 5594.4668 12.1823 -109634.5014 4913.7684 0.0000 0.0000 0.0000 -91936.3076 0.0000 -91936.3076 -91936.3076 0.0000 -3882.9349 -3882.2540 373612.4489 -3882.9349 -3882.2540 LINE MINIMIZER BRACKET: DX 5.37061e-05 8.61181e-05 DU -0.0297247 0.00866751 DUDX -157.483 22.3188 310.777 PRESSURE: 3582 -4059.59 13.4885 -19.3901 13.4885 -4105.18 47.0885 -19.3901 47.0885 -3484.42 GPRESSURE: 3582 -4059.77 14.0397 -18.3467 13.0197 -4103.35 44.5212 -16.8897 48.9564 -3484.05 ENERGY: 3582 3161.6589 4016.0898 5594.4613 12.1802 -109634.5596 4913.8303 0.0000 0.0000 0.0000 -91936.3391 0.0000 -91936.3391 -91936.3391 0.0000 -3883.0644 -3882.3896 373612.4489 -3883.0644 -3882.3896 LINE MINIMIZER BRACKET: DX 4.83355e-05 5.37061e-06 DU -0.031469 0.0017443 DUDX -157.483 4.34432 22.3188 PRESSURE: 3583 -4059.6 13.4755 -19.387 13.4755 -4105.18 47.0874 -19.387 47.0874 -3484.37 GPRESSURE: 3583 -4059.77 14.0329 -18.3451 13.0095 -4103.35 44.5242 -16.8861 48.9587 -3484.01 ENERGY: 3583 3161.6536 4016.0975 5594.4619 12.1804 -109634.5533 4913.8241 0.0000 0.0000 0.0000 -91936.3359 0.0000 -91936.3359 -91936.3359 0.0000 -3883.0507 -3882.3756 373612.4489 -3883.0507 -3882.3756 LINE MINIMIZER BRACKET: DX 4.83355e-06 5.37061e-06 DU -0.0032324 0.0017443 DUDX -11.8826 4.34432 22.3188 PRESSURE: 3584 -4059.59 13.4876 -19.3939 13.4876 -4105.18 47.088 -19.3939 47.088 -3484.42 GPRESSURE: 3584 -4059.77 14.0395 -18.3509 13.019 -4103.35 44.5211 -16.8935 48.9564 -3484.05 ENERGY: 3584 3161.6583 4016.0906 5594.4614 12.1803 -109634.5582 4913.8296 0.0000 0.0000 0.0000 -91936.3380 0.0000 -91936.3380 -91936.3380 0.0000 -3883.0621 -3882.3874 373612.4489 -3883.0621 -3882.3874 LINE MINIMIZER BRACKET: DX 4.83355e-07 5.37061e-06 DU -0.00110809 0.0017443 DUDX 2.69949 4.34432 22.3188 PRESSURE: 3585 -4059.59 13.4885 -19.3901 13.4885 -4105.18 47.0885 -19.3901 47.0885 -3484.42 GPRESSURE: 3585 -4059.77 14.0397 -18.3467 13.0197 -4103.35 44.5212 -16.8897 48.9564 -3484.05 ENERGY: 3585 3161.6589 4016.0898 5594.4613 12.1802 -109634.5596 4913.8303 0.0000 0.0000 0.0000 -91936.3391 0.0000 -91936.3391 -91936.3391 0.0000 -3883.0644 -3882.3896 373612.4489 -3883.0644 -3882.3896 LINE MINIMIZER REDUCING GRADIENT FROM 4798.41 TO 4.79841 PRESSURE: 3586 -4057.32 13.9458 -17.9466 13.9458 -4103.37 47.52 -17.9466 47.52 -3482.95 GPRESSURE: 3586 -4059.04 13.841 -17.3133 13.658 -4102.71 45.2864 -16.4617 49.5005 -3482.66 ENERGY: 3586 3161.4233 4013.8989 5594.4078 12.0955 -109634.8471 4914.7569 0.0000 0.0000 0.0000 -91938.2647 0.0000 -91938.2647 -91938.2647 0.0000 -3881.2120 -3881.4691 373612.4489 -3881.2120 -3881.4691 PRESSURE: 3587 -4056.15 14.3169 -16.4906 14.3169 -4102.63 47.9033 -16.4906 47.9033 -3482.52 GPRESSURE: 3587 -4058.37 13.5642 -16.2261 14.2178 -4102.11 45.9917 -15.9783 49.9771 -3481.33 ENERGY: 3587 3162.1327 4012.0050 5594.3711 12.0333 -109635.2469 4915.8238 0.0000 0.0000 0.0000 -91938.8812 0.0000 -91938.8812 -91938.8812 0.0000 -3880.4350 -3880.6035 373612.4489 -3880.4350 -3880.6035 PRESSURE: 3588 -4057 15.0228 -13.7358 15.0228 -4103.9 48.8776 -13.7358 48.8776 -3484.8 GPRESSURE: 3588 -4057.03 12.9815 -14.0869 15.3182 -4100.58 47.5274 -15.0184 51.0511 -3478.84 ENERGY: 3588 3166.4049 4009.1083 5594.3481 11.9756 -109636.1984 4918.4050 0.0000 0.0000 0.0000 -91935.9565 0.0000 -91935.9565 -91935.9565 0.0000 -3881.8987 -3878.8152 373612.4489 -3881.8987 -3878.8152 LINE MINIMIZER BRACKET: DX 0.000548265 0.00109653 DU -0.61642 2.92464 DUDX -2344.78 126.39 5143.32 PRESSURE: 3589 -4056.23 14.2793 -16.631 14.2793 -4102.66 47.8884 -16.631 47.8884 -3482.5 GPRESSURE: 3589 -4058.44 13.5904 -16.3322 14.1622 -4102.17 45.9461 -16.0237 49.9542 -3481.44 ENERGY: 3589 3162.0191 4012.1810 5594.3740 12.0385 -109635.2013 4915.7106 0.0000 0.0000 0.0000 -91938.8781 0.0000 -91938.8781 -91938.8781 0.0000 -3880.4638 -3880.6873 373612.4489 -3880.4638 -3880.6873 LINE MINIMIZER BRACKET: DX 5.48265e-05 0.00109653 DU -0.00303981 2.92464 DUDX -121.697 126.39 5143.32 PRESSURE: 3590 -4056.17 14.2957 -16.54 14.2957 -4102.63 47.9045 -16.54 47.9045 -3482.5 GPRESSURE: 3590 -4058.39 13.566 -16.2631 14.1904 -4102.12 45.9824 -15.9948 49.9756 -3481.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3590 3162.0921 4012.0658 5594.3721 12.0351 -109635.2204 4915.7843 0.0000 0.0000 0.0000 -91938.8711 0.0000 -91938.8711 -91938.8711 0.0000 -3880.4329 -3880.6219 373612.4489 -3880.4329 -3880.6219 LINE MINIMIZER BRACKET: DX 1.90545e-05 0.00109653 DU -0.0101103 2.92464 DUDX 40.0894 126.39 5143.32 PRESSURE: 3591 -4056.15 14.3169 -16.4906 14.3169 -4102.63 47.9033 -16.4906 47.9033 -3482.52 GPRESSURE: 3591 -4058.37 13.5642 -16.2261 14.2178 -4102.11 45.9917 -15.9783 49.9771 -3481.33 ENERGY: 3591 3162.1327 4012.0050 5594.3711 12.0333 -109635.2469 4915.8238 0.0000 0.0000 0.0000 -91938.8811 0.0000 -91938.8811 -91938.8811 0.0000 -3880.4350 -3880.6034 373612.4489 -3880.4350 -3880.6034 LINE MINIMIZER REDUCING GRADIENT FROM 4264.42 TO 4.26442 PRESSURE: 3592 -4063.51 13.7243 -15.5214 13.7243 -4106.71 48.6811 -15.5214 48.6811 -3483.33 GPRESSURE: 3592 -4060.9 14.1438 -15.2037 15.7284 -4103.38 45.7281 -14.9376 49.96 -3478.37 ENERGY: 3592 3163.0746 4010.9094 5594.3637 11.9976 -109637.8976 4916.9118 0.0000 0.0000 0.0000 -91940.6405 0.0000 -91940.6405 -91940.6405 0.0000 -3884.5170 -3880.8839 373612.4489 -3884.5170 -3880.8839 PRESSURE: 3593 -4071.94 13.0787 -14.664 13.0787 -4111.64 49.498 -14.664 49.498 -3485.15 GPRESSURE: 3593 -4063.54 14.6677 -14.2378 17.1919 -4104.55 45.4907 -13.9518 49.9631 -3475.52 ENERGY: 3593 3164.9128 4010.0656 5594.3718 11.9822 -109640.6496 4918.1333 0.0000 0.0000 0.0000 -91941.1839 0.0000 -91941.1839 -91941.1839 0.0000 -3889.5744 -3881.2022 373612.4489 -3889.5744 -3881.2022 PRESSURE: 3594 -4091.62 11.6341 -13.0053 11.6341 -4124.52 51.1601 -13.0053 51.1601 -3491.54 GPRESSURE: 3594 -4068.75 15.5724 -12.1816 19.9749 -4107.06 44.9838 -11.8495 49.9301 -3469.87 ENERGY: 3594 3171.2954 4009.1320 5594.4341 12.0118 -109646.4169 4921.0028 0.0000 0.0000 0.0000 -91938.5407 0.0000 -91938.5407 -91938.5407 0.0000 -3902.5575 -3881.8914 373612.4489 -3902.5575 -3881.8914 LINE MINIMIZER BRACKET: DX 0.00057159 0.00114318 DU -0.543465 2.64322 DUDX -2080.81 119.858 4588.34 PRESSURE: 3595 -4071.03 13.1538 -14.7646 13.1538 -4111.09 49.4115 -14.7646 49.4115 -3484.9 GPRESSURE: 3595 -4063.26 14.6277 -14.3518 17.0571 -4104.43 45.5119 -14.0686 49.9583 -3475.78 ENERGY: 3595 3164.6886 4010.1387 5594.3703 11.9828 -109640.3535 4918.0050 0.0000 0.0000 0.0000 -91941.1682 0.0000 -91941.1682 -91941.1682 0.0000 -3889.0080 -3881.1524 373612.4489 -3889.0080 -3881.1524 LINE MINIMIZER BRACKET: DX 5.7159e-05 0.00114318 DU -0.0156998 2.64322 DUDX -100.962 119.858 4588.34 PRESSURE: 3596 -4071.8 13.0877 -14.6826 13.0877 -4111.55 49.4886 -14.6826 49.4886 -3485.12 GPRESSURE: 3596 -4063.49 14.6595 -14.2583 17.1688 -4104.53 45.4978 -13.9727 49.9659 -3475.57 ENERGY: 3596 3164.8782 4010.0766 5594.3715 11.9823 -109640.6054 4918.1137 0.0000 0.0000 0.0000 -91941.1832 0.0000 -91941.1832 -91941.1832 0.0000 -3889.4887 -3881.1954 373612.4489 -3889.4887 -3881.1954 LINE MINIMIZER BRACKET: DX 8.68251e-06 0.00114318 DU -0.000741444 2.64322 DUDX 86.2667 119.858 4588.34 PRESSURE: 3597 -4071.94 13.0787 -14.664 13.0787 -4111.64 49.498 -14.664 49.498 -3485.15 GPRESSURE: 3597 -4063.54 14.6677 -14.2378 17.1919 -4104.55 45.4907 -13.9518 49.9631 -3475.52 ENERGY: 3597 3164.9128 4010.0656 5594.3718 11.9822 -109640.6496 4918.1333 0.0000 0.0000 0.0000 -91941.1839 0.0000 -91941.1839 -91941.1839 0.0000 -3889.5744 -3881.2022 373612.4489 -3889.5744 -3881.2022 LINE MINIMIZER REDUCING GRADIENT FROM 4332.37 TO 4.33237 PRESSURE: 3598 -4075.5 12.9743 -14.0132 12.9743 -4115.27 47.6075 -14.0132 47.6075 -3490.68 GPRESSURE: 3598 -4063.33 14.177 -13.5956 16.9678 -4104.68 44.555 -13.4529 48.7211 -3479.73 ENERGY: 3598 3165.3218 4009.7132 5594.4109 12.0014 -109643.6493 4919.2169 0.0000 0.0000 0.0000 -91942.9851 0.0000 -91942.9851 -91942.9851 0.0000 -3893.8181 -3882.5798 373612.4489 -3893.8181 -3882.5798 PRESSURE: 3599 -4080.01 12.8386 -13.4087 12.8386 -4119.7 45.703 -13.4087 45.703 -3497.16 GPRESSURE: 3599 -4063.11 13.6555 -12.9401 16.7127 -4104.67 43.6017 -12.9423 47.4605 -3483.97 ENERGY: 3599 3166.6605 4009.6349 5594.4666 12.0458 -109646.6520 4920.4343 0.0000 0.0000 0.0000 -91943.4100 0.0000 -91943.4100 -91943.4100 0.0000 -3898.9562 -3883.9164 373612.4489 -3898.9562 -3883.9164 PRESSURE: 3600 -4092.22 12.3991 -12.3961 12.3991 -4131.23 41.9468 -12.3961 41.9468 -3512.98 GPRESSURE: 3600 -4062.96 12.4426 -11.631 16.0077 -4104.56 41.7287 -11.9056 44.9418 -3492.59 TIMING: 3600 CPU: 585.032, 0.164438/step Wall: 585.032, 0.164438/step, 0.0182709 hours remaining, 2587.988281 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 3172.1343 4010.3005 5594.6274 12.2102 -109652.9047 4923.2997 0.0000 0.0000 0.0000 -91940.3325 0.0000 -91940.3325 -91940.3325 0.0000 -3912.1454 -3886.7000 373612.4489 -3912.1454 -3886.7000 LINE MINIMIZER BRACKET: DX 0.000560804 0.00112161 DU -0.424898 3.07747 DUDX -1987.34 372.505 5155.43 PRESSURE: 3601 -4079.2 12.8758 -13.5297 12.8758 -4118.91 46.0276 -13.5297 46.0276 -3496.02 GPRESSURE: 3601 -4063.14 13.7564 -13.0741 16.7686 -4104.68 43.769 -13.0505 47.6783 -3483.26 ENERGY: 3601 3166.3758 4009.6289 5594.4563 12.0367 -109646.1521 4920.2242 0.0000 0.0000 0.0000 -91943.4301 0.0000 -91943.4301 -91943.4301 0.0000 -3898.0430 -3883.6951 373612.4489 -3898.0430 -3883.6951 LINE MINIMIZER BRACKET: DX 0.000468383 9.24214e-05 DU -0.445012 0.020114 DUDX -1987.34 -17.6085 372.505 PRESSURE: 3602 -4079.28 12.8727 -13.5185 12.8727 -4118.99 46.0012 -13.5185 46.0012 -3496.13 GPRESSURE: 3602 -4063.14 13.7471 -13.062 16.7637 -4104.68 43.7587 -13.0406 47.6626 -3483.33 ENERGY: 3602 3166.4032 4009.6292 5594.4573 12.0376 -109646.2023 4920.2450 0.0000 0.0000 0.0000 -91943.4300 0.0000 -91943.4300 -91943.4300 0.0000 -3898.1334 -3883.7174 373612.4489 -3898.1334 -3883.7174 LINE MINIMIZER BRACKET: DX 0.000468383 9.24214e-06 DU -0.445012 6.66317e-05 DUDX -1987.34 -17.6085 21.3758 PRESSURE: 3603 -4079.23 12.8701 -13.5212 12.8701 -4118.93 46.0191 -13.5212 46.0191 -3496.07 GPRESSURE: 3603 -4063.14 13.7487 -13.0651 16.762 -4104.67 43.7663 -13.0424 47.6736 -3483.29 ENERGY: 3603 3166.3855 4009.6290 5594.4567 12.0370 -109646.1703 4920.2316 0.0000 0.0000 0.0000 -91943.4305 0.0000 -91943.4305 -91943.4305 0.0000 -3898.0755 -3883.7034 373612.4489 -3898.0755 -3883.7034 LINE MINIMIZER BRACKET: DX 3.27866e-06 5.96347e-06 DU -0.000424161 0.000490793 DUDX -17.6085 -3.76177 21.3758 LINE MINIMIZER REDUCING GRADIENT FROM 4132.2 TO 4.1322 PRESSURE: 3604 -4076.11 12.5759 -12.2098 12.5759 -4114.6 45.915 -12.2098 45.915 -3484.67 GPRESSURE: 3604 -4062.81 11.4882 -13.0809 14.1483 -4102.15 45.0932 -13.8156 48.4582 -3476.56 ENERGY: 3604 3165.1577 4009.8677 5594.4960 12.0488 -109647.8535 4921.1852 0.0000 0.0000 0.0000 -91945.0979 0.0000 -91945.0979 -91945.0979 0.0000 -3891.7926 -3880.5061 373612.4489 -3891.7926 -3880.5061 PRESSURE: 3605 -4073.88 12.1958 -10.9716 12.1958 -4111.17 45.8408 -10.9716 45.8408 -3474.04 GPRESSURE: 3605 -4062.47 9.13187 -13.0833 11.4376 -4099.64 46.4437 -14.5752 49.2542 -3469.73 ENERGY: 3605 3164.9891 4010.4622 5594.5587 12.0898 -109649.5173 4922.2617 0.0000 0.0000 0.0000 -91945.1558 0.0000 -91945.1558 -91945.1558 0.0000 -3886.3631 -3877.2810 373612.4489 -3886.3631 -3877.2810 PRESSURE: 3606 -4072.3 11.3321 -8.68203 11.3321 -4106.99 45.924 -8.68203 45.924 -3455.84 GPRESSURE: 3606 -4061.93 4.32138 -13.0406 5.89884 -4094.66 49.334 -16.0321 51.0278 -3456.53 ENERGY: 3606 3167.8353 4012.7187 5594.7536 12.2593 -109653.1041 4924.8073 0.0000 0.0000 0.0000 -91940.7299 0.0000 -91940.7299 -91940.7299 0.0000 -3878.3763 -3871.0419 373612.4489 -3878.3763 -3871.0419 LINE MINIMIZER BRACKET: DX 0.00057686 0.00115372 DU -0.0578777 4.42597 DUDX -1473.87 1196.51 6587.04 PRESSURE: 3607 -4074.82 12.3889 -11.5385 12.3889 -4112.7 45.867 -11.5385 45.867 -3478.86 GPRESSURE: 3607 -4062.66 10.2376 -13.088 12.7085 -4100.86 45.8152 -14.2288 48.8818 -3472.91 ENERGY: 3607 3164.9353 4010.1438 5594.5269 12.0672 -109648.7859 4921.7495 0.0000 0.0000 0.0000 -91945.3633 0.0000 -91945.3633 -91945.3633 0.0000 -3888.7969 -3878.8083 373612.4489 -3888.7969 -3878.8083 LINE MINIMIZER BRACKET: DX 0.000310745 0.000266115 DU -0.265309 0.207431 DUDX -1473.87 -37.1923 1196.51 PRESSURE: 3608 -4074.73 12.3795 -11.4756 12.3795 -4112.55 45.8588 -11.4756 45.8588 -3478.37 GPRESSURE: 3608 -4062.65 10.1369 -13.0817 12.5914 -4100.74 45.8725 -14.2573 48.9129 -3472.59 ENERGY: 3608 3164.9305 4010.1722 5594.5299 12.0692 -109648.8633 4921.7995 0.0000 0.0000 0.0000 -91945.3620 0.0000 -91945.3620 -91945.3620 0.0000 -3888.5496 -3878.6605 373612.4489 -3888.5496 -3878.6605 LINE MINIMIZER BRACKET: DX 0.000310745 2.66115e-05 DU -0.265309 0.00120559 DUDX -1473.87 -37.1923 85.9047 PRESSURE: 3609 -4074.8 12.3861 -11.5279 12.3861 -4112.66 45.8689 -11.5279 45.8689 -3478.75 GPRESSURE: 3609 -4062.65 10.2147 -13.0901 12.6814 -4100.83 45.8318 -14.2392 48.8927 -3472.84 ENERGY: 3609 3164.9340 4010.1501 5594.5276 12.0677 -109648.8000 4921.7607 0.0000 0.0000 0.0000 -91945.3599 0.0000 -91945.3599 -91945.3599 0.0000 -3888.7376 -3878.7716 373612.4489 -3888.7376 -3878.7716 LINE MINIMIZER BRACKET: DX 0.000310745 5.99875e-06 DU -0.265309 0.00334477 DUDX -1473.87 -37.1923 -9.45928 PRESSURE: 3610 -4074.82 12.3889 -11.5385 12.3889 -4112.7 45.867 -11.5385 45.867 -3478.86 GPRESSURE: 3610 -4062.66 10.2376 -13.088 12.7085 -4100.86 45.8152 -14.2288 48.8818 -3472.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3610 3164.9353 4010.1438 5594.5269 12.0672 -109648.7859 4921.7495 0.0000 0.0000 0.0000 -91945.3633 0.0000 -91945.3633 -91945.3633 0.0000 -3888.7969 -3878.8083 373612.4489 -3888.7969 -3878.8083 LINE MINIMIZER REDUCING GRADIENT FROM 3577.28 TO 3.57728 PRESSURE: 3611 -4068.87 12.8527 -9.38165 12.8527 -4105.77 45.7212 -9.38165 45.7212 -3470.96 GPRESSURE: 3611 -4062.86 9.99875 -11.4817 12.2886 -4099.76 44.9867 -12.7453 47.7766 -3468.15 ENERGY: 3611 3162.6220 4011.8550 5594.5461 12.0753 -109650.7328 4922.7175 0.0000 0.0000 0.0000 -91946.9169 0.0000 -91946.9169 -91946.9169 0.0000 -3881.8635 -3876.9234 373612.4489 -3881.8635 -3876.9234 PRESSURE: 3612 -4063.82 13.3209 -7.29337 13.3209 -4099.77 45.5919 -7.29337 45.5919 -3463.96 GPRESSURE: 3612 -4063.18 9.78827 -9.86977 11.8871 -4098.85 44.1807 -11.2491 46.6919 -3463.52 ENERGY: 3612 3161.1109 4013.8587 5594.5833 12.1068 -109652.8417 4923.7873 0.0000 0.0000 0.0000 -91947.3947 0.0000 -91947.3947 -91947.3947 0.0000 -3875.8495 -3875.1835 373612.4489 -3875.8495 -3875.1835 PRESSURE: 3613 -4055.96 14.0135 -3.32178 14.0135 -4089.64 45.2781 -3.32178 45.2781 -3452.37 GPRESSURE: 3613 -4063.64 9.18008 -6.61824 10.8722 -4096.61 42.5059 -8.22925 44.4577 -3454.37 ENERGY: 3613 3160.5048 4018.7422 5594.7115 12.2409 -109656.9824 4926.2482 0.0000 0.0000 0.0000 -91944.5348 0.0000 -91944.5348 -91944.5348 0.0000 -3865.9885 -3871.5363 373612.4489 -3865.9885 -3871.5363 LINE MINIMIZER BRACKET: DX 0.000614468 0.00122894 DU -0.477758 2.85989 DUDX -1638.68 308.688 4242.02 PRESSURE: 3614 -4064.54 13.2893 -7.58998 13.2893 -4100.61 45.6015 -7.58998 45.6015 -3464.95 GPRESSURE: 3614 -4063.19 9.84999 -10.1034 11.9799 -4099.02 44.2863 -11.467 46.8385 -3464.22 ENERGY: 3614 3161.2767 4013.5562 5594.5769 12.1009 -109652.5837 4923.6289 0.0000 0.0000 0.0000 -91947.4441 0.0000 -91947.4441 -91947.4441 0.0000 -3876.7014 -3875.4756 373612.4489 -3876.7014 -3875.4756 LINE MINIMIZER BRACKET: DX 0.000527155 8.73129e-05 DU -0.527136 0.0493788 DUDX -1638.68 31.1678 308.688 PRESSURE: 3615 -4064.95 13.242 -7.76081 13.242 -4101.08 45.6202 -7.76081 45.6202 -3465.5 GPRESSURE: 3615 -4063.15 9.85998 -10.2362 12.006 -4099.07 44.3635 -11.5881 46.9397 -3464.59 ENERGY: 3615 3161.3846 4013.3764 5594.5732 12.0976 -109652.3818 4923.5344 0.0000 0.0000 0.0000 -91947.4156 0.0000 -91947.4156 -91947.4156 0.0000 -3877.1753 -3875.6040 373612.4489 -3877.1753 -3875.6040 LINE MINIMIZER BRACKET: DX 5.27155e-05 8.73129e-05 DU -0.0284402 0.0493788 DUDX -136.241 31.1678 308.688 PRESSURE: 3616 -4064.58 13.2819 -7.61083 13.2819 -4100.67 45.6021 -7.61083 45.6021 -3465 GPRESSURE: 3616 -4063.18 9.84816 -10.1203 11.98 -4099.03 44.2927 -11.4829 46.8475 -3464.25 ENERGY: 3616 3161.2872 4013.5381 5594.5765 12.1005 -109652.5644 4923.6195 0.0000 0.0000 0.0000 -91947.4425 0.0000 -91947.4425 -91947.4425 0.0000 -3876.7494 -3875.4891 373612.4489 -3876.7494 -3875.4891 LINE MINIMIZER BRACKET: DX 5.27155e-06 8.73129e-05 DU -0.00158149 0.0493788 DUDX 14.4554 31.1678 308.688 PRESSURE: 3617 -4064.54 13.2893 -7.58998 13.2893 -4100.61 45.6015 -7.58998 45.6015 -3464.95 GPRESSURE: 3617 -4063.19 9.84999 -10.1034 11.9799 -4099.02 44.2863 -11.467 46.8385 -3464.22 ENERGY: 3617 3161.2767 4013.5562 5594.5769 12.1009 -109652.5837 4923.6289 0.0000 0.0000 0.0000 -91947.4441 0.0000 -91947.4441 -91947.4441 0.0000 -3876.7014 -3875.4756 373612.4489 -3876.7014 -3875.4756 LINE MINIMIZER REDUCING GRADIENT FROM 3822.94 TO 3.82294 PRESSURE: 3618 -4058.23 11.4016 -9.19205 11.4016 -4096.01 46.7005 -9.19205 46.7005 -3465.11 GPRESSURE: 3618 -4058.95 10.636 -10.576 12.3078 -4096.92 46.2957 -11.0729 47.8648 -3466.58 ENERGY: 3618 3160.6316 4015.8615 5594.5356 12.0768 -109656.7868 4924.6153 0.0000 0.0000 0.0000 -91949.0661 0.0000 -91949.0661 -91949.0661 0.0000 -3873.1190 -3874.1523 373612.4489 -3873.1190 -3874.1523 PRESSURE: 3619 -4052.78 9.54798 -10.8593 9.54798 -4092.18 47.7891 -10.8593 47.7891 -3466.2 GPRESSURE: 3619 -4054.69 11.4801 -11.033 12.6824 -4094.79 48.2984 -10.6693 48.8752 -3469.04 ENERGY: 3619 3160.7481 4018.4127 5594.5109 12.0750 -109661.0355 4925.7096 0.0000 0.0000 0.0000 -91949.5792 0.0000 -91949.5792 -91949.5792 0.0000 -3870.3906 -3872.8410 373612.4489 -3870.3906 -3872.8410 PRESSURE: 3620 -4044.94 5.61259 -14.456 5.61259 -4087.05 49.9175 -14.456 49.9175 -3470.91 GPRESSURE: 3620 -4046.59 13.0077 -11.969 13.2524 -4090.58 52.2625 -9.87916 50.8401 -3473.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3620 3163.2794 4024.2522 5594.5118 12.1384 -109669.8117 4928.2371 0.0000 0.0000 0.0000 -91947.3927 0.0000 -91947.3927 -91947.3927 0.0000 -3867.6353 -3870.3748 373612.4489 -3867.6353 -3870.3748 LINE MINIMIZER BRACKET: DX 0.000581418 0.00116284 DU -0.513053 2.18645 DUDX -1918 -1.50993 3877.86 PRESSURE: 3621 -4051.83 9.14747 -11.218 9.14747 -4091.55 48.0021 -11.218 48.0021 -3466.55 GPRESSURE: 3621 -4053.88 11.6224 -11.14 12.729 -4094.39 48.6951 -10.6037 49.0726 -3469.56 ENERGY: 3621 3160.8630 4018.9525 5594.5080 12.0773 -109661.9213 4925.9417 0.0000 0.0000 0.0000 -91949.5788 0.0000 -91949.5788 -91949.5788 0.0000 -3869.9790 -3872.6103 373612.4489 -3869.9790 -3872.6103 LINE MINIMIZER BRACKET: DX 0.000581418 0.000116284 DU -0.513053 0.000394704 DUDX -1918 -1.50993 383.385 LINE MINIMIZER REDUCING GRADIENT FROM 4116.16 TO 4.11616 PRESSURE: 3622 -4053.95 6.98701 -10.1987 6.98701 -4091.3 48.4049 -10.1987 48.4049 -3458 GPRESSURE: 3622 -4057.03 10.4891 -10.333 10.6771 -4094.51 50.3258 -9.19727 49.7343 -3464.75 ENERGY: 3622 3161.4990 4020.3596 5594.4315 12.0333 -109666.5913 4927.1188 0.0000 0.0000 0.0000 -91951.1490 0.0000 -91951.1490 -91951.1490 0.0000 -3867.7479 -3872.0965 373612.4489 -3867.7479 -3872.0965 PRESSURE: 3623 -4057.14 4.90679 -9.33334 4.90679 -4092.05 48.6824 -9.33334 48.6824 -3450.41 GPRESSURE: 3623 -4060.22 9.45926 -9.59033 8.71992 -4094.67 51.8252 -7.84859 50.2653 -3459.92 ENERGY: 3623 3163.0158 4022.0256 5594.3697 12.0143 -109671.3185 4928.4225 0.0000 0.0000 0.0000 -91951.4707 0.0000 -91951.4707 -91951.4707 0.0000 -3866.5335 -3871.6069 373612.4489 -3866.5335 -3871.6069 PRESSURE: 3624 -4066.58 0.550651 -7.84242 0.550651 -4096.4 49.6093 -7.84242 49.6093 -3438.3 GPRESSURE: 3624 -4066.59 7.28382 -8.08088 4.65133 -4094.93 55.2003 -5.12057 51.6649 -3450.34 ENERGY: 3624 3168.7045 4026.1340 5594.2900 12.0507 -109680.8935 4931.4277 0.0000 0.0000 0.0000 -91948.2866 0.0000 -91948.2866 -91948.2866 0.0000 -3867.0938 -3870.6195 373612.4489 -3867.0938 -3870.6195 LINE MINIMIZER BRACKET: DX 0.000531586 0.00106317 DU -0.321676 3.18414 DUDX -1757.46 613.371 5413.39 PRESSURE: 3625 -4056.27 5.43977 -9.57469 5.43977 -4091.75 48.6125 -9.57469 48.6125 -3452.24 GPRESSURE: 3625 -4059.46 9.72461 -9.80938 9.2189 -4094.61 51.4479 -8.22089 50.132 -3461.15 ENERGY: 3625 3162.5510 4021.5819 5594.3839 12.0167 -109670.1347 4928.0822 0.0000 0.0000 0.0000 -91951.5191 0.0000 -91951.5191 -91951.5191 0.0000 -3866.7553 -3871.7401 373612.4489 -3866.7553 -3871.7401 LINE MINIMIZER BRACKET: DX 0.00039779 0.000133796 DU -0.370031 0.0483546 DUDX -1757.46 14.9912 613.371 PRESSURE: 3626 -4056.01 5.6023 -9.62956 5.6023 -4091.68 48.5899 -9.62956 48.5899 -3452.8 GPRESSURE: 3626 -4059.21 9.80767 -9.85762 9.37313 -4094.6 51.3337 -8.31333 50.0895 -3461.52 ENERGY: 3626 3162.4236 4021.4531 5594.3883 12.0178 -109669.7808 4927.9826 0.0000 0.0000 0.0000 -91951.5154 0.0000 -91951.5154 -91951.5154 0.0000 -3866.8308 -3871.7766 373612.4489 -3866.8308 -3871.7766 LINE MINIMIZER BRACKET: DX 3.9779e-05 0.000133796 DU -0.00364481 0.0483546 DUDX -162.516 14.9912 613.371 PRESSURE: 3627 -4056.24 5.45114 -9.57713 5.45114 -4091.73 48.6106 -9.57713 48.6106 -3452.3 GPRESSURE: 3627 -4059.43 9.72836 -9.81115 9.22953 -4094.6 51.4371 -8.22709 50.128 -3461.19 ENERGY: 3627 3162.5380 4021.5689 5594.3843 12.0168 -109670.0956 4928.0722 0.0000 0.0000 0.0000 -91951.5153 0.0000 -91951.5153 -91951.5153 0.0000 -3866.7587 -3871.7401 373612.4489 -3866.7587 -3871.7401 LINE MINIMIZER BRACKET: DX 3.9779e-06 0.000133796 DU -0.00373549 0.0483546 DUDX -2.74891 14.9912 613.371 LINE MINIMIZER REDUCING GRADIENT FROM 4171.24 TO 4.17124 PRESSURE: 3628 -4054.48 7.97507 -6.49398 7.97507 -4089.51 45.9713 -6.49398 45.9713 -3453.37 GPRESSURE: 3628 -4060.77 10.1989 -7.70237 8.93463 -4093.46 48.2904 -5.88346 46.4894 -3461.11 ENERGY: 3628 3161.4489 4021.3509 5594.3264 12.0624 -109671.4150 4929.0475 0.0000 0.0000 0.0000 -91953.1788 0.0000 -91953.1788 -91953.1788 0.0000 -3865.7894 -3871.7782 373612.4489 -3865.7894 -3871.7782 PRESSURE: 3629 -4053.6 10.434 -3.49929 10.434 -4088.14 43.4495 -3.49929 43.4495 -3455.45 GPRESSURE: 3629 -4062.03 10.6395 -5.6054 8.59673 -4092.25 45.2564 -3.54343 42.9528 -3461.1 ENERGY: 3629 3161.2630 4021.4383 5594.2890 12.1402 -109672.7387 4930.1390 0.0000 0.0000 0.0000 -91953.4692 0.0000 -91953.4692 -91953.4692 0.0000 -3865.7282 -3871.7931 373612.4489 -3865.7282 -3871.7931 PRESSURE: 3630 -4054.91 15.132 2.30326 15.132 -4088.34 38.3079 2.30326 38.3079 -3462.38 GPRESSURE: 3630 -4064.74 11.3943 -1.35796 7.75646 -4090.07 39.0408 1.17018 35.7097 -3461.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3630 3163.6081 4022.5291 5594.2754 12.3925 -109675.6145 4932.6858 0.0000 0.0000 0.0000 -91950.1236 0.0000 -91950.1236 -91950.1236 0.0000 -3868.5443 -3871.9725 373612.4489 -3868.5443 -3871.9725 LINE MINIMIZER BRACKET: DX 0.000553063 0.00110613 DU -0.290408 3.34563 DUDX -1768.14 643.113 5508.57 PRESSURE: 3631 -4053.8 9.75296 -4.31707 9.75296 -4088.49 44.1423 -4.31707 44.1423 -3454.81 GPRESSURE: 3631 -4061.74 10.5097 -6.18424 8.68483 -4092.64 46.0908 -4.18946 43.9283 -3461.13 ENERGY: 3631 3161.2241 4021.3838 5594.2973 12.1156 -109672.4170 4929.8268 0.0000 0.0000 0.0000 -91953.5695 0.0000 -91953.5695 -91953.5695 0.0000 -3865.6992 -3871.8360 373612.4489 -3865.6992 -3871.8360 LINE MINIMIZER BRACKET: DX 0.000400829 0.000152235 DU -0.390728 0.10032 DUDX -1768.14 -21.7097 643.113 PRESSURE: 3632 -4053.78 9.82901 -4.22674 9.82901 -4088.45 44.061 -4.22674 44.061 -3454.87 GPRESSURE: 3632 -4061.77 10.531 -6.11725 8.68498 -4092.61 45.9954 -4.11632 43.819 -3461.13 ENERGY: 3632 3161.2249 4021.3882 5594.2964 12.1179 -109672.4515 4929.8576 0.0000 0.0000 0.0000 -91953.5666 0.0000 -91953.5666 -91953.5666 0.0000 -3865.7014 -3871.8343 373612.4489 -3865.7014 -3871.8343 LINE MINIMIZER BRACKET: DX 0.000400829 1.52235e-05 DU -0.390728 0.00294581 DUDX -1768.14 -21.7097 44.6946 PRESSURE: 3633 -4053.8 9.76065 -4.30528 9.76065 -4088.48 44.1351 -4.30528 44.1351 -3454.81 GPRESSURE: 3633 -4061.74 10.512 -6.17507 8.68485 -4092.63 46.0821 -4.179 43.9184 -3461.13 ENERGY: 3633 3161.2241 4021.3842 5594.2972 12.1158 -109672.4177 4929.8298 0.0000 0.0000 0.0000 -91953.5666 0.0000 -91953.5666 -91953.5666 0.0000 -3865.6966 -3871.8331 373612.4489 -3865.6966 -3871.8331 LINE MINIMIZER BRACKET: DX 0.000400829 1.52235e-06 DU -0.390728 0.00293598 DUDX -1768.14 -21.7097 -15.0465 PRESSURE: 3634 -4053.8 9.75296 -4.31707 9.75296 -4088.49 44.1423 -4.31707 44.1423 -3454.81 GPRESSURE: 3634 -4061.74 10.5097 -6.18424 8.68483 -4092.64 46.0908 -4.18946 43.9283 -3461.13 ENERGY: 3634 3161.2241 4021.3838 5594.2973 12.1156 -109672.4170 4929.8268 0.0000 0.0000 0.0000 -91953.5695 0.0000 -91953.5695 -91953.5695 0.0000 -3865.6992 -3871.8360 373612.4489 -3865.6992 -3871.8360 LINE MINIMIZER REDUCING GRADIENT FROM 3566.98 TO 3.56698 PRESSURE: 3635 -4050.19 10.3789 -6.28774 10.3789 -4087.04 44.6493 -6.28774 44.6493 -3458.38 GPRESSURE: 3635 -4059.23 11.5011 -8.06647 8.98082 -4092.15 46.1743 -5.65535 43.2717 -3462.08 ENERGY: 3635 3160.1435 4019.6997 5594.2137 12.2139 -109671.7914 4930.3860 0.0000 0.0000 0.0000 -91955.1346 0.0000 -91955.1346 -91955.1346 0.0000 -3865.2026 -3871.1528 373612.4489 -3865.2026 -3871.1528 PRESSURE: 3636 -4047.36 10.9799 -8.28792 10.9799 -4086.37 45.1358 -8.28792 45.1358 -3462.8 GPRESSURE: 3636 -4056.7 12.5001 -9.90839 9.27136 -4091.65 46.2186 -7.09379 42.5727 -3463.13 ENERGY: 3636 3159.8285 4018.2726 5594.1457 12.3391 -109671.2119 4931.0422 0.0000 0.0000 0.0000 -91955.5838 0.0000 -91955.5838 -91955.5838 0.0000 -3865.5122 -3870.4939 373612.4489 -3865.5122 -3870.4939 PRESSURE: 3637 -4044.07 12.0982 -12.4871 12.0982 -4087.26 46.1855 -12.4871 46.1855 -3473.87 GPRESSURE: 3637 -4051.58 14.5222 -13.5898 9.8504 -4090.58 46.3481 -9.98173 41.1778 -3465.1 ENERGY: 3637 3161.5051 4016.1897 5594.0570 12.6704 -109670.0507 4932.6578 0.0000 0.0000 0.0000 -91952.9707 0.0000 -91952.9707 -91952.9707 0.0000 -3868.3982 -3869.0865 373612.4489 -3868.3982 -3869.0865 LINE MINIMIZER BRACKET: DX 0.00059215 0.0011843 DU -0.449126 2.61304 DUDX -1678.74 218.148 4048.77 PRESSURE: 3638 -4047.66 10.9166 -8.06812 10.9166 -4086.46 45.0998 -8.06812 45.0998 -3462.29 GPRESSURE: 3638 -4057 12.391 -9.70969 9.24276 -4091.75 46.2337 -6.94074 42.6705 -3463.03 ENERGY: 3638 3159.8257 4018.4192 5594.1526 12.3238 -109671.3041 4930.9640 0.0000 0.0000 0.0000 -91955.6189 0.0000 -91955.6189 -91955.6189 0.0000 -3865.4685 -3870.5968 373612.4489 -3865.4685 -3870.5968 LINE MINIMIZER BRACKET: DX 0.000526015 6.61348e-05 DU -0.484247 0.0351218 DUDX -1678.74 5.74265 218.148 PRESSURE: 3639 -4047.88 10.8766 -7.87193 10.8766 -4086.48 45.0467 -7.87193 45.0467 -3461.9 GPRESSURE: 3639 -4057.22 12.3147 -9.52912 9.22906 -4091.79 46.2204 -6.79581 42.7219 -3462.97 ENERGY: 3639 3159.8302 4018.5381 5594.1581 12.3119 -109671.3587 4930.9027 0.0000 0.0000 0.0000 -91955.6177 0.0000 -91955.6177 -91955.6177 0.0000 -3865.4210 -3870.6587 373612.4489 -3865.4210 -3870.6587 LINE MINIMIZER BRACKET: DX 5.26015e-05 6.61348e-05 DU -0.00122937 0.0351218 DUDX -163.167 5.74265 218.148 PRESSURE: 3640 -4047.68 10.9164 -8.04877 10.9164 -4086.46 45.0924 -8.04877 45.0924 -3462.25 GPRESSURE: 3640 -4057.02 12.3873 -9.69187 9.24488 -4091.76 46.2305 -6.92693 42.6737 -3463.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3640 3159.8259 4018.4310 5594.1531 12.3226 -109671.3085 4930.9578 0.0000 0.0000 0.0000 -91955.6181 0.0000 -91955.6181 -91955.6181 0.0000 -3865.4623 -3870.6019 373612.4489 -3865.4623 -3870.6019 LINE MINIMIZER BRACKET: DX 5.26015e-06 6.61348e-05 DU -0.000830534 0.0351218 DUDX -11.1372 5.74265 218.148 PRESSURE: 3641 -4047.66 10.9161 -8.06572 10.9161 -4086.46 45.0991 -8.06572 45.0991 -3462.29 GPRESSURE: 3641 -4057.01 12.39 -9.70747 9.24238 -4091.75 46.2333 -6.93896 42.6709 -3463.03 ENERGY: 3641 3159.8257 4018.4204 5594.1526 12.3237 -109671.3055 4930.9634 0.0000 0.0000 0.0000 -91955.6197 0.0000 -91955.6197 -91955.6197 0.0000 -3865.4688 -3870.5982 373612.4489 -3865.4688 -3870.5982 LINE MINIMIZER BRACKET: DX 4.73413e-06 5.26015e-07 DU -0.00168665 0.000856114 DUDX -11.1372 4.05209 5.74265 PRESSURE: 3642 -4047.66 10.915 -8.0636 10.915 -4086.46 45.0979 -8.0636 45.0979 -3462.28 GPRESSURE: 3642 -4057.01 12.3886 -9.70555 9.2416 -4091.75 46.2326 -6.93731 42.6707 -3463.03 ENERGY: 3642 3159.8257 4018.4214 5594.1527 12.3236 -109671.3054 4930.9628 0.0000 0.0000 0.0000 -91955.6192 0.0000 -91955.6192 -91955.6192 0.0000 -3865.4678 -3870.5982 373612.4489 -3865.4678 -3870.5982 LINE MINIMIZER BRACKET: DX 4.73413e-07 5.26015e-07 DU -0.000566013 0.000856114 DUDX 2.53183 4.05209 5.74265 PRESSURE: 3643 -4047.66 10.9161 -8.06572 10.9161 -4086.46 45.0991 -8.06572 45.0991 -3462.29 GPRESSURE: 3643 -4057.01 12.39 -9.70747 9.24238 -4091.75 46.2333 -6.93896 42.6709 -3463.03 ENERGY: 3643 3159.8257 4018.4204 5594.1526 12.3237 -109671.3055 4930.9634 0.0000 0.0000 0.0000 -91955.6197 0.0000 -91955.6197 -91955.6197 0.0000 -3865.4688 -3870.5982 373612.4489 -3865.4688 -3870.5982 LINE MINIMIZER REDUCING GRADIENT FROM 3933.2 TO 3.9332 PRESSURE: 3644 -4054.6 9.5712 -9.25428 9.5712 -4089.91 46.6907 -9.25428 46.6907 -3459.47 GPRESSURE: 3644 -4059.81 12.8929 -10.9348 9.32446 -4093.18 47.6062 -7.47156 43.2147 -3459.18 ENERGY: 3644 3161.4520 4015.9943 5594.0610 12.3504 -109672.5895 4931.6131 0.0000 0.0000 0.0000 -91957.1186 0.0000 -91957.1186 -91957.1186 0.0000 -3867.9917 -3870.7236 373612.4489 -3867.9917 -3870.7236 PRESSURE: 3645 -4062.4 8.27329 -10.4519 8.27329 -4094.29 48.2848 -10.4519 48.2848 -3457.52 GPRESSURE: 3645 -4062.62 13.4682 -12.1094 9.463 -4094.7 48.967 -7.95947 43.7441 -3455.38 ENERGY: 3645 3163.9154 4013.8614 5593.9861 12.4056 -109673.9467 4932.3760 0.0000 0.0000 0.0000 -91957.4022 0.0000 -91957.4022 -91957.4022 0.0000 -3871.4071 -3870.8977 373612.4489 -3871.4071 -3870.8977 PRESSURE: 3646 -4080.73 5.49217 -13.0414 5.49217 -4105.69 51.6243 -13.0414 51.6243 -3456.35 GPRESSURE: 3646 -4068.28 14.5175 -14.4817 9.60714 -4097.88 51.7764 -8.97809 44.8798 -3448.04 ENERGY: 3646 3171.3742 4010.4763 5593.8866 12.6009 -109676.8941 4934.2561 0.0000 0.0000 0.0000 -91954.2999 0.0000 -91954.2999 -91954.2999 0.0000 -3880.9227 -3871.3974 373612.4489 -3880.9227 -3871.3974 LINE MINIMIZER BRACKET: DX 0.000555217 0.00111043 DU -0.283606 3.10227 DUDX -1710.05 528.282 5065.22 PRESSURE: 3647 -4060.37 8.60453 -10.1457 8.60453 -4093.12 47.8993 -10.1457 47.8993 -3457.94 GPRESSURE: 3647 -4061.94 13.3211 -11.8133 9.42702 -4094.33 48.6435 -7.83877 43.6312 -3456.34 ENERGY: 3647 3163.2096 4014.3758 5594.0035 12.3889 -109673.6143 4932.1712 0.0000 0.0000 0.0000 -91957.4653 0.0000 -91957.4653 -91957.4653 0.0000 -3870.4745 -3870.8694 373612.4489 -3870.4745 -3870.8694 LINE MINIMIZER BRACKET: DX 0.000414078 0.000141139 DU -0.346665 0.0630593 DUDX -1710.05 -42.3324 528.282 PRESSURE: 3648 -4060.57 8.57374 -10.18 8.57374 -4093.23 47.9397 -10.18 47.9397 -3457.88 GPRESSURE: 3648 -4062.01 13.3385 -11.8462 9.43254 -4094.36 48.6781 -7.85486 43.6447 -3456.23 ENERGY: 3648 3163.2777 4014.3235 5594.0017 12.3905 -109673.6423 4932.1913 0.0000 0.0000 0.0000 -91957.4575 0.0000 -91957.4575 -91957.4575 0.0000 -3870.5600 -3870.8672 373612.4489 -3870.5600 -3870.8672 LINE MINIMIZER BRACKET: DX 0.000414078 1.41139e-05 DU -0.346665 0.00780663 DUDX -1710.05 -42.3324 14.6935 PRESSURE: 3649 -4060.38 8.60269 -10.1506 8.60269 -4093.13 47.9049 -10.1506 47.9049 -3457.92 GPRESSURE: 3649 -4061.94 13.324 -11.818 9.42882 -4094.33 48.6486 -7.84193 43.6338 -3456.32 ENERGY: 3649 3163.2164 4014.3706 5594.0033 12.3891 -109673.6125 4932.1732 0.0000 0.0000 0.0000 -91957.4600 0.0000 -91957.4600 -91957.4600 0.0000 -3870.4783 -3870.8644 373612.4489 -3870.4783 -3870.8644 LINE MINIMIZER BRACKET: DX 0.000414078 1.41139e-06 DU -0.346665 0.00528362 DUDX -1710.05 -42.3324 -36.6284 PRESSURE: 3650 -4060.37 8.60453 -10.1457 8.60453 -4093.12 47.8993 -10.1457 47.8993 -3457.94 GPRESSURE: 3650 -4061.94 13.3211 -11.8133 9.42703 -4094.33 48.6435 -7.83877 43.6312 -3456.34 TIMING: 3650 CPU: 593.981, 0.178968/step Wall: 593.981, 0.178968/step, 0.0173997 hours remaining, 2588.113281 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 3163.2096 4014.3758 5594.0035 12.3889 -109673.6143 4932.1712 0.0000 0.0000 0.0000 -91957.4653 0.0000 -91957.4653 -91957.4653 0.0000 -3870.4745 -3870.8694 373612.4489 -3870.4745 -3870.8694 LINE MINIMIZER REDUCING GRADIENT FROM 4115.2 TO 4.1152 PRESSURE: 3651 -4068.36 10.8939 -9.30221 10.8939 -4098.9 48.0483 -9.30221 48.0483 -3466.33 GPRESSURE: 3651 -4063.1 15.4184 -11.3814 11.7451 -4094.63 48.4517 -6.67966 43.2084 -3460.05 ENERGY: 3651 3165.4876 4012.3455 5593.9987 12.3494 -109676.2733 4933.0390 0.0000 0.0000 0.0000 -91959.0530 0.0000 -91959.0530 -91959.0530 0.0000 -3877.8646 -3872.5930 373612.4489 -3877.8646 -3872.5930 PRESSURE: 3652 -4077.41 13.1387 -8.52003 13.1387 -4105.61 48.2218 -8.52003 48.2218 -3475.64 GPRESSURE: 3652 -4064.38 17.5051 -10.9548 14.0375 -4094.98 48.2684 -5.52846 42.7845 -3463.85 ENERGY: 3652 3168.5271 4010.5934 5594.0147 12.3419 -109679.0682 4934.0335 0.0000 0.0000 0.0000 -91959.5576 0.0000 -91959.5576 -91959.5576 0.0000 -3886.2172 -3874.4018 373612.4489 -3886.2172 -3874.4018 PRESSURE: 3653 -4098.39 17.4356 -7.17515 17.4356 -4121.59 48.6559 -7.17515 48.6559 -3496.75 GPRESSURE: 3653 -4067.02 21.5843 -10.1756 18.4666 -4095.68 47.9297 -3.32005 41.9521 -3471.38 ENERGY: 3653 3176.9087 4007.9254 5594.1092 12.4230 -109684.8469 4936.4180 0.0000 0.0000 0.0000 -91957.0626 0.0000 -91957.0626 -91957.0626 0.0000 -3905.5759 -3878.0271 373612.4489 -3905.5759 -3878.0271 LINE MINIMIZER BRACKET: DX 0.000542203 0.00108441 DU -0.504564 2.49498 DUDX -1969.84 191.142 4574.87 PRESSURE: 3654 -4076.47 12.9276 -8.60046 12.9276 -4104.91 48.2035 -8.60046 48.2035 -3474.72 GPRESSURE: 3654 -4064.25 17.3076 -11.0024 13.8208 -4094.96 48.2874 -5.64875 42.8274 -3463.52 ENERGY: 3654 3168.1888 4010.7561 5594.0122 12.3412 -109678.8078 4933.9283 0.0000 0.0000 0.0000 -91959.5813 0.0000 -91959.5813 -91959.5813 0.0000 -3885.3647 -3874.2431 373612.4489 -3885.3647 -3874.2431 LINE MINIMIZER BRACKET: DX 0.000487982 5.42203e-05 DU -0.528248 0.023684 DUDX -1969.84 -25.7404 191.142 PRESSURE: 3655 -4076.57 12.9503 -8.59477 12.9503 -4104.98 48.2036 -8.59477 48.2036 -3474.81 GPRESSURE: 3655 -4064.27 17.3287 -10.9998 13.8441 -4094.97 48.2837 -5.63893 42.8213 -3463.55 ENERGY: 3655 3168.2223 4010.7397 5594.0124 12.3413 -109678.8371 4933.9387 0.0000 0.0000 0.0000 -91959.5828 0.0000 -91959.5828 -91959.5828 0.0000 -3885.4530 -3874.2624 373612.4489 -3885.4530 -3874.2624 LINE MINIMIZER BRACKET: DX 5.42203e-06 4.87982e-05 DU -0.00147957 0.0251635 DUDX -25.7404 -4.05065 191.142 LINE MINIMIZER REDUCING GRADIENT FROM 3482.65 TO 3.48265 PRESSURE: 3656 -4075.77 14.9536 -8.18894 14.9536 -4107.85 48.3738 -8.18894 48.3738 -3475.12 GPRESSURE: 3656 -4062.21 17.5568 -10.7313 13.808 -4095.82 48.7888 -5.28663 43.9998 -3462.81 ENERGY: 3656 3167.9038 4009.8968 5594.0481 12.2639 -109679.8644 4934.6523 0.0000 0.0000 0.0000 -91961.0995 0.0000 -91961.0995 -91961.0995 0.0000 -3886.2464 -3873.6132 373612.4489 -3886.2464 -3873.6132 PRESSURE: 3657 -4075.79 16.9332 -7.77203 16.9332 -4111.33 48.6016 -7.77203 48.6016 -3476.15 GPRESSURE: 3657 -4060.16 17.7833 -10.4073 13.7653 -4096.58 49.3236 -4.88909 45.205 -3462.07 ENERGY: 3657 3168.2962 4009.2965 5594.0988 12.2100 -109680.9080 4935.4782 0.0000 0.0000 0.0000 -91961.5284 0.0000 -91961.5284 -91961.5284 0.0000 -3887.7590 -3872.9392 373612.4489 -3887.7590 -3872.9392 PRESSURE: 3658 -4078.14 20.9337 -7.0683 20.9337 -4120.63 49.0333 -7.0683 49.0333 -3480.29 GPRESSURE: 3658 -4055.95 18.3491 -9.76529 13.753 -4098.23 50.3116 -4.12096 47.5161 -3460.55 ENERGY: 3658 3171.2164 4008.8242 5594.2453 12.1725 -109683.1259 4937.4788 0.0000 0.0000 0.0000 -91959.1887 0.0000 -91959.1887 -91959.1887 0.0000 -3893.0210 -3871.5790 373612.4489 -3893.0210 -3871.5790 LINE MINIMIZER BRACKET: DX 0.000580947 0.00116189 DU -0.428889 2.33963 DUDX -1655.31 178.175 3875.85 PRESSURE: 3659 -4075.77 16.7426 -7.81519 16.7426 -4110.96 48.5855 -7.81519 48.5855 -3475.99 GPRESSURE: 3659 -4060.38 17.7666 -10.4444 13.7766 -4096.51 49.2782 -4.93141 45.0909 -3462.12 ENERGY: 3659 3168.2250 4009.3456 5594.0930 12.2143 -109680.8025 4935.3905 0.0000 0.0000 0.0000 -91961.5341 0.0000 -91961.5341 -91961.5341 0.0000 -3887.5749 -3873.0067 373612.4489 -3887.5749 -3873.0067 LINE MINIMIZER BRACKET: DX 0.000522853 5.80947e-05 DU -0.434623 0.00573386 DUDX -1655.31 -5.58273 178.175 PRESSURE: 3660 -4075.78 16.763 -7.81142 16.763 -4111 48.5869 -7.81142 48.5869 -3476.02 GPRESSURE: 3660 -4060.36 17.7693 -10.441 13.7765 -4096.52 49.2825 -4.92781 45.1022 -3462.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3660 3168.2318 4009.3406 5594.0936 12.2139 -109680.8175 4935.3992 0.0000 0.0000 0.0000 -91961.5385 0.0000 -91961.5385 -91961.5385 0.0000 -3887.5977 -3873.0047 373612.4489 -3887.5977 -3873.0047 LINE MINIMIZER BRACKET: DX 5.80947e-06 5.22853e-05 DU -0.00441753 0.0101514 DUDX -5.58273 12.7838 178.175 PRESSURE: 3661 -4075.77 16.7609 -7.81354 16.7609 -4110.99 48.5868 -7.81354 48.5868 -3476.02 GPRESSURE: 3661 -4060.36 17.769 -10.4432 13.7764 -4096.52 49.2821 -4.93005 45.101 -3462.13 ENERGY: 3661 3168.2311 4009.3411 5594.0935 12.2139 -109680.8154 4935.3983 0.0000 0.0000 0.0000 -91961.5375 0.0000 -91961.5375 -91961.5375 0.0000 -3887.5947 -3873.0041 373612.4489 -3887.5947 -3873.0041 LINE MINIMIZER BRACKET: DX 5.80947e-07 5.22853e-05 DU -0.00104168 0.0101514 DUDX 10.9571 12.7838 178.175 PRESSURE: 3662 -4075.78 16.763 -7.81142 16.763 -4111 48.5869 -7.81142 48.5869 -3476.02 GPRESSURE: 3662 -4060.36 17.7693 -10.441 13.7765 -4096.52 49.2825 -4.92781 45.1022 -3462.13 ENERGY: 3662 3168.2318 4009.3406 5594.0936 12.2139 -109680.8175 4935.3992 0.0000 0.0000 0.0000 -91961.5385 0.0000 -91961.5385 -91961.5385 0.0000 -3887.5977 -3873.0047 373612.4489 -3887.5977 -3873.0047 LINE MINIMIZER REDUCING GRADIENT FROM 4161.95 TO 4.16195 PRESSURE: 3663 -4069.56 16.8381 -7.05579 16.8381 -4106.32 47.8717 -7.05579 47.8717 -3463.41 GPRESSURE: 3663 -4057.32 16.6287 -9.27427 12.2261 -4095.66 48.9027 -4.24415 45.5191 -3455.2 ENERGY: 3663 3166.5401 4009.1960 5594.0775 12.1452 -109681.0983 4936.0766 0.0000 0.0000 0.0000 -91963.0628 0.0000 -91963.0628 -91963.0628 0.0000 -3879.7643 -3869.3923 373612.4489 -3879.7643 -3869.3923 PRESSURE: 3664 -4064.36 16.8812 -6.28568 16.8812 -4102.57 47.1623 -6.28568 47.1623 -3451.7 GPRESSURE: 3664 -4054.34 15.4859 -8.05378 10.6594 -4094.87 48.502 -3.51636 45.9151 -3448.31 ENERGY: 3664 3165.7025 4009.3120 5594.0773 12.1041 -109681.4879 4936.8905 0.0000 0.0000 0.0000 -91963.4014 0.0000 -91963.4014 -91963.4014 0.0000 -3872.8762 -3865.8397 373612.4489 -3872.8762 -3865.8397 PRESSURE: 3665 -4056.86 16.8483 -4.83222 16.8483 -4097.71 45.9058 -4.83222 45.9058 -3430.55 GPRESSURE: 3665 -4048.4 13.1566 -5.58952 7.43617 -4093.4 47.7844 -2.07719 46.7808 -3434.3 ENERGY: 3665 3166.5986 4010.3264 5594.1240 12.1050 -109682.3745 4938.9433 0.0000 0.0000 0.0000 -91960.2772 0.0000 -91960.2772 -91960.2772 0.0000 -3861.7047 -3858.6993 373612.4489 -3861.7047 -3858.6993 LINE MINIMIZER BRACKET: DX 0.000524329 0.00104866 DU -0.338594 3.12418 DUDX -1779.34 615.305 5456.7 PRESSURE: 3666 -4065.53 16.8897 -6.47 16.8897 -4103.44 47.3176 -6.47 47.3176 -3454.5 GPRESSURE: 3666 -4055.06 15.7818 -8.35284 11.061 -4095.09 48.5853 -3.69375 45.8039 -3450.01 ENERGY: 3666 3165.8280 4009.2597 5594.0759 12.1116 -109681.4022 4936.6792 0.0000 0.0000 0.0000 -91963.4477 0.0000 -91963.4477 -91963.4477 0.0000 -3874.4896 -3866.7213 373612.4489 -3874.4896 -3866.7213 LINE MINIMIZER BRACKET: DX 0.000396413 0.000127916 DU -0.384923 0.0463289 DUDX -1779.34 29.7926 615.305 PRESSURE: 3667 -4065.9 16.8777 -6.53079 16.8777 -4103.73 47.3649 -6.53079 47.3649 -3455.38 GPRESSURE: 3667 -4055.28 15.8587 -8.4483 11.1715 -4095.17 48.6097 -3.75171 45.768 -3450.54 ENERGY: 3667 3165.8772 4009.2466 5594.0757 12.1142 -109681.3801 4936.6154 0.0000 0.0000 0.0000 -91963.4509 0.0000 -91963.4509 -91963.4509 0.0000 -3875.0043 -3866.9976 373612.4489 -3875.0043 -3866.9976 LINE MINIMIZER BRACKET: DX 0.000356772 3.96413e-05 DU -0.388125 0.00320226 DUDX -1779.34 -151.611 29.7926 PRESSURE: 3668 -4065.79 16.8813 -6.51053 16.8813 -4103.64 47.3466 -6.51053 47.3466 -3455.11 GPRESSURE: 3668 -4055.22 15.8333 -8.41693 11.1351 -4095.15 48.5988 -3.73207 45.7766 -3450.38 ENERGY: 3668 3165.8606 4009.2507 5594.0758 12.1133 -109681.3980 4936.6361 0.0000 0.0000 0.0000 -91963.4615 0.0000 -91963.4615 -91963.4615 0.0000 -3874.8470 -3866.9189 373612.4489 -3874.8470 -3866.9189 LINE MINIMIZER BRACKET: DX 1.29309e-05 2.67104e-05 DU -0.0105181 0.0137204 DUDX -151.611 -92.45 29.7926 PRESSURE: 3669 -4065.76 16.8794 -6.50599 16.8794 -4103.62 47.3443 -6.50599 47.3443 -3455.04 GPRESSURE: 3669 -4055.2 15.8253 -8.40986 11.125 -4095.15 48.5979 -3.72775 45.7798 -3450.34 ENERGY: 3669 3165.8573 4009.2516 5594.0758 12.1132 -109681.3940 4936.6404 0.0000 0.0000 0.0000 -91963.4558 0.0000 -91963.4558 -91963.4558 0.0000 -3874.8065 -3866.8944 373612.4489 -3874.8065 -3866.8944 LINE MINIMIZER BRACKET: DX 1.29309e-05 2.67104e-06 DU -0.0105181 0.00570636 DUDX -151.611 -92.45 -80.2106 PRESSURE: 3670 -4065.79 16.8813 -6.51053 16.8813 -4103.64 47.3466 -6.51053 47.3466 -3455.11 GPRESSURE: 3670 -4055.22 15.8333 -8.41693 11.1351 -4095.15 48.5988 -3.73207 45.7766 -3450.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3670 3165.8606 4009.2507 5594.0758 12.1133 -109681.3980 4936.6361 0.0000 0.0000 0.0000 -91963.4615 0.0000 -91963.4615 -91963.4615 0.0000 -3874.8470 -3866.9189 373612.4489 -3874.8470 -3866.9189 LINE MINIMIZER REDUCING GRADIENT FROM 3700.25 TO 3.70025 PRESSURE: 3671 -4063.04 16.6336 -6.45733 16.6336 -4100.74 46.6639 -6.45733 46.6639 -3452.34 GPRESSURE: 3671 -4055.36 15.854 -7.95699 11.2671 -4096.55 47.9577 -4.02539 45.4774 -3451.2 ENERGY: 3671 3164.9247 4010.2413 5594.0594 12.1153 -109683.7048 4937.4224 0.0000 0.0000 0.0000 -91964.9417 0.0000 -91964.9417 -91964.9417 0.0000 -3872.0431 -3867.7027 373612.4489 -3872.0431 -3867.7027 PRESSURE: 3672 -4061.15 16.3202 -6.3966 16.3202 -4098.7 45.9407 -6.3966 45.9407 -3450.41 GPRESSURE: 3672 -4055.51 15.8232 -7.456 11.3442 -4098.07 47.2859 -4.28788 45.135 -3452.11 ENERGY: 3672 3164.7182 4011.4791 5594.0596 12.1466 -109686.1237 4938.3271 0.0000 0.0000 0.0000 -91965.3931 0.0000 -91965.3931 -91965.3931 0.0000 -3870.0859 -3868.5616 373612.4489 -3870.0859 -3868.5616 PRESSURE: 3673 -4059.77 15.7384 -6.33843 15.7384 -4096.83 44.4426 -6.33843 44.4426 -3448.82 GPRESSURE: 3673 -4055.67 15.8438 -6.40931 11.5375 -4101.12 45.8845 -4.80856 44.3936 -3454 ENERGY: 3673 3166.5103 4014.6962 5594.1099 12.2978 -109691.0706 4940.5041 0.0000 0.0000 0.0000 -91962.9522 0.0000 -91962.9522 -91962.9522 0.0000 -3868.4738 -3870.2649 373612.4489 -3868.4738 -3870.2649 LINE MINIMIZER BRACKET: DX 0.000559587 0.00111917 DU -0.451352 2.44089 DUDX -1722.64 268.89 4304.05 PRESSURE: 3674 -4061.38 16.3521 -6.40272 16.3521 -4098.91 46.0225 -6.40272 46.0225 -3450.61 GPRESSURE: 3674 -4055.53 15.8184 -7.51848 11.3269 -4097.88 47.3615 -4.25566 45.1694 -3452 ENERGY: 3674 3164.7040 4011.3108 5594.0587 12.1411 -109685.8306 4938.2074 0.0000 0.0000 0.0000 -91965.4086 0.0000 -91965.4086 -91965.4086 0.0000 -3870.3002 -3868.4665 373612.4489 -3870.3002 -3868.4665 LINE MINIMIZER BRACKET: DX 0.000489633 6.99541e-05 DU -0.466825 0.015472 DUDX -1722.64 19.0818 268.89 PRESSURE: 3675 -4061.5 16.3829 -6.39912 16.3829 -4099.08 46.0653 -6.39912 46.0653 -3450.77 GPRESSURE: 3675 -4055.5 15.8232 -7.55393 11.3222 -4097.76 47.3991 -4.22429 45.1776 -3451.93 ENERGY: 3675 3164.7008 4011.1954 5594.0582 12.1375 -109685.6202 4938.1248 0.0000 0.0000 0.0000 -91965.4035 0.0000 -91965.4035 -91965.4035 0.0000 -3870.4516 -3868.3937 373612.4489 -3870.4516 -3868.3937 LINE MINIMIZER BRACKET: DX 4.89633e-05 6.99541e-05 DU -0.00507376 0.015472 DUDX -155.636 19.0818 268.89 PRESSURE: 3676 -4061.39 16.3609 -6.39892 16.3609 -4098.93 46.0272 -6.39892 46.0272 -3450.63 GPRESSURE: 3676 -4055.52 15.825 -7.51919 11.3322 -4097.86 47.366 -4.24932 45.1708 -3452 ENERGY: 3676 3164.7034 4011.2992 5594.0586 12.1407 -109685.8116 4938.1991 0.0000 0.0000 0.0000 -91965.4105 0.0000 -91965.4105 -91965.4105 0.0000 -3870.3172 -3868.4610 373612.4489 -3870.3172 -3868.4610 LINE MINIMIZER BRACKET: DX 4.4067e-05 4.89633e-06 DU -0.00705212 0.00197836 DUDX -155.636 1.60389 19.0818 LINE MINIMIZER REDUCING GRADIENT FROM 3659.22 TO 3.65922 PRESSURE: 3677 -4061.67 16.504 -5.28163 16.504 -4101.12 45.4591 -5.28163 45.4591 -3449.95 GPRESSURE: 3677 -4056.63 16.6838 -7.08674 11.6139 -4099.53 46.9937 -4.44136 44.966 -3449.65 ENERGY: 3677 3164.7985 4013.3075 5594.1190 12.1794 -109690.3266 4939.0237 0.0000 0.0000 0.0000 -91966.8984 0.0000 -91966.8984 -91966.8984 0.0000 -3870.9109 -3868.6053 373612.4489 -3870.9109 -3868.6053 PRESSURE: 3678 -4062.91 16.5849 -4.18134 16.5849 -4104.12 44.8615 -4.18134 44.8615 -3450.01 GPRESSURE: 3678 -4057.85 17.5048 -6.63965 11.8368 -4101.28 46.5931 -4.62773 44.7409 -3447.34 ENERGY: 3678 3165.5936 4015.5380 5594.1916 12.2440 -109694.9500 4939.9633 0.0000 0.0000 0.0000 -91967.4195 0.0000 -91967.4195 -91967.4195 0.0000 -3872.3449 -3868.8244 373612.4489 -3872.3449 -3868.8244 PRESSURE: 3679 -4067.69 16.9204 -2.0484 16.9204 -4111.94 43.8006 -2.0484 43.8006 -3451.87 GPRESSURE: 3679 -4059.99 19.374 -5.72486 12.4808 -4104.43 45.9329 -5.01861 44.4091 -3442.33 ENERGY: 3679 3169.2991 4020.6656 5594.3737 12.4515 -109703.9767 4942.1987 0.0000 0.0000 0.0000 -91964.9881 0.0000 -91964.9881 -91964.9881 0.0000 -3877.1672 -3868.9187 373612.4489 -3877.1672 -3868.9187 LINE MINIMIZER BRACKET: DX 0.000550033 0.00110007 DU -0.52112 2.43149 DUDX -1755.23 161.296 4045.15 PRESSURE: 3680 -4062.76 16.5883 -4.29261 16.5883 -4103.79 44.9433 -4.29261 44.9433 -3449.97 GPRESSURE: 3680 -4057.74 17.4346 -6.68659 11.8241 -4101.11 46.6546 -4.61196 44.7861 -3447.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680 3165.4825 4015.3050 5594.1838 12.2364 -109694.4903 4939.8641 0.0000 0.0000 0.0000 -91967.4186 0.0000 -91967.4186 -91967.4186 0.0000 -3872.1716 -3868.8070 373612.4489 -3872.1716 -3868.8070 LINE MINIMIZER BRACKET: DX 5.50033e-05 0.00110007 DU -0.000908313 2.43149 DUDX -31.1193 161.296 4045.15 PRESSURE: 3681 -4062.81 16.5889 -4.22354 16.5889 -4103.95 44.8968 -4.22354 44.8968 -3449.99 GPRESSURE: 3681 -4057.78 17.4752 -6.65275 11.8334 -4101.19 46.6197 -4.6123 44.7597 -3447.44 ENERGY: 3681 3165.5423 4015.4320 5594.1881 12.2405 -109694.7273 4939.9181 0.0000 0.0000 0.0000 -91967.4062 0.0000 -91967.4062 -91967.4062 0.0000 -3872.2506 -3868.8018 373612.4489 -3872.2506 -3868.8018 LINE MINIMIZER BRACKET: DX 2.49475e-05 0.00110007 DU -0.0133437 2.43149 DUDX 74.0486 161.296 4045.15 PRESSURE: 3682 -4062.91 16.5849 -4.18134 16.5849 -4104.12 44.8615 -4.18134 44.8615 -3450.01 GPRESSURE: 3682 -4057.85 17.5048 -6.63965 11.8368 -4101.28 46.5931 -4.62773 44.7409 -3447.34 ENERGY: 3682 3165.5936 4015.5380 5594.1916 12.2440 -109694.9500 4939.9633 0.0000 0.0000 0.0000 -91967.4195 0.0000 -91967.4195 -91967.4195 0.0000 -3872.3449 -3868.8244 373612.4489 -3872.3449 -3868.8244 LINE MINIMIZER REDUCING GRADIENT FROM 3983.32 TO 3.98332 PRESSURE: 3683 -4056.29 16.2855 -3.72728 16.2855 -4100.89 44.7033 -3.72728 44.7033 -3443.24 GPRESSURE: 3683 -4053.24 18.1336 -6.55763 11.8312 -4098.9 46.7315 -4.98432 44.5844 -3441.29 ENERGY: 3683 3164.7750 4017.2656 5594.2379 12.2710 -109698.1923 4940.7949 0.0000 0.0000 0.0000 -91968.8479 0.0000 -91968.8479 -91968.8479 0.0000 -3866.8074 -3864.4744 373612.4489 -3866.8074 -3864.4744 PRESSURE: 3684 -4050.64 15.9688 -3.36196 15.9688 -4098.41 44.5332 -3.36196 44.5332 -3437.24 GPRESSURE: 3684 -4048.61 18.7542 -6.53597 11.7948 -4096.47 46.8609 -5.40625 44.4162 -3435.2 ENERGY: 3684 3164.7126 4019.2261 5594.2995 12.3203 -109701.4366 4941.7521 0.0000 0.0000 0.0000 -91969.1259 0.0000 -91969.1259 -91969.1259 0.0000 -3862.0958 -3860.0949 373612.4489 -3862.0958 -3860.0949 PRESSURE: 3685 -4042.28 15.3841 -2.64718 15.3841 -4096.16 44.2194 -2.64718 44.2194 -3427.87 GPRESSURE: 3685 -4039.36 20.0319 -6.42302 11.7645 -4091.9 47.1542 -6.22616 44.1031 -3423.27 ENERGY: 3685 3166.8641 4023.8467 5594.4687 12.4860 -109708.2108 4944.0567 0.0000 0.0000 0.0000 -91966.4886 0.0000 -91966.4886 -91966.4886 0.0000 -3855.4363 -3851.5104 373612.4489 -3855.4363 -3851.5104 LINE MINIMIZER BRACKET: DX 0.000512018 0.00102404 DU -0.278004 2.63731 DUDX -1774.27 445.829 4935.99 PRESSURE: 3686 -4051.84 16.0553 -3.44672 16.0553 -4098.91 44.5883 -3.44672 44.5883 -3438.49 GPRESSURE: 3686 -4049.67 18.63 -6.54523 11.819 -4097.03 46.8487 -5.31501 44.4736 -3436.54 ENERGY: 3686 3164.6606 4018.7638 5594.2843 12.3072 -109700.6971 4941.5252 0.0000 0.0000 0.0000 -91969.1560 0.0000 -91969.1560 -91969.1560 0.0000 -3863.0778 -3861.0768 373612.4489 -3863.0778 -3861.0768 LINE MINIMIZER BRACKET: DX 0.000396588 0.000115431 DU -0.3081 0.0300959 DUDX -1774.27 -55.91 445.829 PRESSURE: 3687 -4051.71 16.0485 -3.43525 16.0485 -4098.84 44.5837 -3.43525 44.5837 -3438.36 GPRESSURE: 3687 -4049.55 18.6443 -6.54169 11.818 -4096.96 46.8505 -5.32112 44.469 -3436.4 ENERGY: 3687 3164.6640 4018.8095 5594.2858 12.3085 -109700.7646 4941.5476 0.0000 0.0000 0.0000 -91969.1492 0.0000 -91969.1492 -91969.1492 0.0000 -3862.9710 -3860.9717 373612.4489 -3862.9710 -3860.9717 LINE MINIMIZER BRACKET: DX 0.000396588 1.15431e-05 DU -0.3081 0.00682517 DUDX -1774.27 -55.91 -5.77176 PRESSURE: 3688 -4051.84 16.0553 -3.44672 16.0553 -4098.91 44.5883 -3.44672 44.5883 -3438.49 GPRESSURE: 3688 -4049.67 18.63 -6.54522 11.819 -4097.03 46.8487 -5.31501 44.4736 -3436.54 ENERGY: 3688 3164.6606 4018.7638 5594.2843 12.3072 -109700.6971 4941.5252 0.0000 0.0000 0.0000 -91969.1560 0.0000 -91969.1560 -91969.1560 0.0000 -3863.0778 -3861.0768 373612.4489 -3863.0778 -3861.0768 LINE MINIMIZER REDUCING GRADIENT FROM 3718.32 TO 3.71832 PRESSURE: 3689 -4044.7 15.0529 -4.85141 15.0529 -4094.41 45.844 -4.85141 45.844 -3437.52 GPRESSURE: 3689 -4047.46 18.3923 -6.76661 12.2744 -4098.5 48.2429 -6.22077 45.2988 -3440.34 ENERGY: 3689 3162.7140 4019.1179 5594.2337 12.2870 -109701.4888 4942.5109 0.0000 0.0000 0.0000 -91970.6253 0.0000 -91970.6253 -91970.6253 0.0000 -3858.8790 -3862.0997 373612.4489 -3858.8790 -3862.0997 PRESSURE: 3690 -4038.53 14.0876 -6.24768 14.0876 -4090.69 47.1249 -6.24768 47.1249 -3437.31 GPRESSURE: 3690 -4045.36 18.1899 -6.95586 12.7648 -4100.02 49.6691 -7.10444 46.1486 -3444.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3690 3161.5444 4019.6999 5594.2007 12.2927 -109702.3440 4943.5990 0.0000 0.0000 0.0000 -91971.0073 0.0000 -91971.0073 -91971.0073 0.0000 -3855.5086 -3863.1869 373612.4489 -3855.5086 -3863.1869 PRESSURE: 3691 -4028.47 12.0721 -8.99573 12.0721 -4085.33 49.6293 -8.99573 49.6293 -3438.81 GPRESSURE: 3691 -4040.81 17.7016 -7.25276 13.6121 -4102.99 52.4599 -8.80593 47.8099 -3451.72 ENERGY: 3691 3161.5363 4021.5484 5594.1876 12.3825 -109703.8785 4946.0920 0.0000 0.0000 0.0000 -91968.1317 0.0000 -91968.1317 -91968.1317 0.0000 -3850.8725 -3865.1734 373612.4489 -3850.8725 -3865.1734 LINE MINIMIZER BRACKET: DX 0.00054186 0.00108372 DU -0.381969 2.8756 DUDX -1612.22 499.475 4750.8 PRESSURE: 3692 -4039.73 14.288 -5.96637 14.288 -4091.42 46.851 -5.96637 46.851 -3437.28 GPRESSURE: 3692 -4045.78 18.2323 -6.92583 12.6652 -4099.72 49.3667 -6.9309 45.9644 -3443.37 ENERGY: 3692 3161.7231 4019.5605 5594.2061 12.2894 -109702.1645 4943.3648 0.0000 0.0000 0.0000 -91971.0206 0.0000 -91971.0206 -91971.0206 0.0000 -3856.1426 -3862.9584 373612.4489 -3856.1426 -3862.9584 LINE MINIMIZER BRACKET: DX 0.000429503 0.000112357 DU -0.395306 0.0133369 DUDX -1612.22 60.8322 499.475 PRESSURE: 3693 -4040.18 14.3675 -5.85411 14.3675 -4091.67 46.7558 -5.85411 46.7558 -3437.25 GPRESSURE: 3693 -4045.93 18.2525 -6.90948 12.6298 -4099.56 49.2598 -6.85967 45.903 -3443.03 ENERGY: 3693 3161.8002 4019.5098 5594.2084 12.2884 -109702.0671 4943.2765 0.0000 0.0000 0.0000 -91970.9838 0.0000 -91970.9838 -91970.9838 0.0000 -3856.3638 -3862.8418 373612.4489 -3856.3638 -3862.8418 LINE MINIMIZER BRACKET: DX 4.29503e-05 0.000112357 DU -0.036783 0.0133369 DUDX -106.766 60.8322 499.475 PRESSURE: 3694 -4039.77 14.2962 -5.95605 14.2962 -4091.45 46.8414 -5.95605 46.8414 -3437.28 GPRESSURE: 3694 -4045.8 18.2343 -6.92531 12.6619 -4099.71 49.3563 -6.92477 45.9582 -3443.34 ENERGY: 3694 3161.7306 4019.5553 5594.2063 12.2893 -109702.1575 4943.3560 0.0000 0.0000 0.0000 -91971.0200 0.0000 -91971.0200 -91971.0200 0.0000 -3856.1673 -3862.9495 373612.4489 -3856.1673 -3862.9495 LINE MINIMIZER BRACKET: DX 4.29503e-06 0.000112357 DU -0.000576321 0.0133369 DUDX 44.0893 60.8322 499.475 PRESSURE: 3695 -4039.73 14.288 -5.96637 14.288 -4091.42 46.851 -5.96637 46.851 -3437.28 GPRESSURE: 3695 -4045.78 18.2323 -6.92582 12.6652 -4099.72 49.3667 -6.9309 45.9644 -3443.37 ENERGY: 3695 3161.7231 4019.5605 5594.2061 12.2894 -109702.1645 4943.3648 0.0000 0.0000 0.0000 -91971.0206 0.0000 -91971.0206 -91971.0206 0.0000 -3856.1426 -3862.9584 373612.4489 -3856.1426 -3862.9584 LINE MINIMIZER REDUCING GRADIENT FROM 3833.25 TO 3.83325 PRESSURE: 3696 -4038.93 14.5562 -5.85852 14.5562 -4087.87 46.8084 -5.85852 46.8084 -3436.64 GPRESSURE: 3696 -4048.52 18.4072 -5.55967 13.5831 -4099.9 49.1821 -6.46991 45.8103 -3445.04 ENERGY: 3696 3160.8562 4019.0338 5594.1308 12.2268 -109703.1774 4944.4283 0.0000 0.0000 0.0000 -91972.5015 0.0000 -91972.5015 -91972.5015 0.0000 -3854.4779 -3864.4876 373612.4489 -3854.4779 -3864.4876 PRESSURE: 3697 -4038.93 14.7741 -5.72931 14.7741 -4085.17 46.7515 -5.72931 46.7515 -3436.72 GPRESSURE: 3697 -4051.17 18.5369 -4.15334 14.4421 -4100.17 48.984 -5.97663 45.6513 -3446.68 ENERGY: 3697 3160.6638 4018.7399 5594.0782 12.2024 -109704.1744 4945.5915 0.0000 0.0000 0.0000 -91972.8986 0.0000 -91972.8986 -91972.8986 0.0000 -3853.6060 -3866.0046 373612.4489 -3853.6060 -3866.0046 PRESSURE: 3698 -4041.55 15.3902 -5.52244 15.3902 -4082.26 46.6413 -5.52244 46.6413 -3438.98 GPRESSURE: 3698 -4056.29 18.9691 -1.34215 16.325 -4100.89 48.5758 -5.023 45.3126 -3449.87 ENERGY: 3698 3162.3114 4018.8500 5594.0415 12.2675 -109706.1445 4948.2270 0.0000 0.0000 0.0000 -91970.4471 0.0000 -91970.4471 -91970.4471 0.0000 -3854.2636 -3869.0177 373612.4489 -3854.2636 -3869.0177 LINE MINIMIZER BRACKET: DX 0.000520504 0.00104101 DU -0.397108 2.45149 DUDX -1787.78 266.272 4411.39 PRESSURE: 3699 -4038.92 14.7583 -5.73825 14.7583 -4085.47 46.7761 -5.73825 46.7761 -3436.63 GPRESSURE: 3699 -4050.86 18.5322 -4.33011 14.3431 -4100.13 49.0278 -6.03279 45.6903 -3446.43 ENERGY: 3699 3160.6507 4018.7648 5594.0837 12.2034 -109704.0430 4945.4353 0.0000 0.0000 0.0000 -91972.9050 0.0000 -91972.9050 -91972.9050 0.0000 -3853.6707 -3865.8063 373612.4489 -3853.6707 -3865.8063 LINE MINIMIZER BRACKET: DX 0.000453173 6.73317e-05 DU -0.403507 0.00639928 DUDX -1787.78 -0.0758443 266.272 LINE MINIMIZER REDUCING GRADIENT FROM 3503.71 TO 3.50371 PRESSURE: 3700 -4042.5 15.3732 -5.77702 15.3732 -4088.41 45.9613 -5.77702 45.9613 -3438.47 GPRESSURE: 3700 -4050.57 18.6791 -4.09386 14.5047 -4098.06 47.7798 -6.10892 45.1031 -3443.19 TIMING: 3700 CPU: 602.516, 0.170711/step Wall: 602.516, 0.170711/step, 0.0142259 hours remaining, 2588.210938 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: 3700 3162.0641 4017.9225 5594.0700 12.1167 -109706.9588 4946.4837 0.0000 0.0000 0.0000 -91974.3018 0.0000 -91974.3018 -91974.3018 0.0000 -3856.4603 -3863.9412 373612.4489 -3856.4603 -3863.9412 PRESSURE: 3701 -4046.93 16.0223 -5.76679 16.0223 -4092.05 45.2238 -5.76679 45.2238 -3440.98 GPRESSURE: 3701 -4050.3 18.8506 -3.79878 14.6944 -4095.99 46.6148 -6.13814 44.5888 -3439.92 ENERGY: 3701 3164.1846 4017.3104 5594.0697 12.0524 -109709.8644 4947.6169 0.0000 0.0000 0.0000 -91974.6303 0.0000 -91974.6303 -91974.6303 0.0000 -3859.9863 -3862.0691 373612.4489 -3859.9863 -3862.0691 PRESSURE: 3702 -4058.14 17.3664 -5.73423 17.3664 -4101.43 43.649 -5.73423 43.649 -3448.24 GPRESSURE: 3702 -4049.69 19.2153 -3.20387 15.0799 -4091.79 44.1902 -6.19418 43.482 -3433.51 ENERGY: 3702 3170.5590 4016.7762 5594.1087 11.9908 -109715.6657 4950.1449 0.0000 0.0000 0.0000 -91972.0861 0.0000 -91972.0861 -91972.0861 0.0000 -3869.2683 -3858.3333 373612.4489 -3869.2683 -3858.3333 LINE MINIMIZER BRACKET: DX 0.000544671 0.00108934 DU -0.328548 2.54422 DUDX -1562.82 386.381 4315.21 PRESSURE: 3703 -4045.98 15.9154 -5.77118 15.9154 -4091.27 45.386 -5.77118 45.386 -3440.4 GPRESSURE: 3703 -4050.34 18.8355 -3.86069 14.6784 -4096.38 46.8603 -6.13557 44.7098 -3440.52 ENERGY: 3703 3163.7150 4017.4118 5594.0687 12.0632 -109709.2755 4947.3889 0.0000 0.0000 0.0000 -91974.6279 0.0000 -91974.6279 -91974.6279 0.0000 -3859.2169 -3862.4116 373612.4489 -3859.2169 -3862.4116 LINE MINIMIZER BRACKET: DX 0.000106333 0.00108934 DU -0.00247086 2.54422 DUDX 5.08375 386.381 4315.21 PRESSURE: 3704 -4046.93 16.0223 -5.76679 16.0223 -4092.05 45.2238 -5.76679 45.2238 -3440.98 GPRESSURE: 3704 -4050.3 18.8506 -3.79878 14.6944 -4095.99 46.6148 -6.13814 44.5888 -3439.92 ENERGY: 3704 3164.1846 4017.3104 5594.0697 12.0524 -109709.8644 4947.6169 0.0000 0.0000 0.0000 -91974.6303 0.0000 -91974.6303 -91974.6303 0.0000 -3859.9863 -3862.0691 373612.4489 -3859.9863 -3862.0691 LINE MINIMIZER REDUCING GRADIENT FROM 3675.34 TO 3.67534 PRESSURE: 3705 -4051.29 15.1313 -6.46279 15.1313 -4101.45 46.6234 -6.46279 46.6234 -3452.47 GPRESSURE: 3705 -4048.36 17.6957 -4.36017 14.0293 -4099.02 47.2756 -6.75146 45.74 -3445.37 ENERGY: 3705 3165.9106 4015.8165 5594.0958 12.0259 -109712.7331 4949.0431 0.0000 0.0000 0.0000 -91975.8412 0.0000 -91975.8412 -91975.8412 0.0000 -3868.4053 -3864.2495 373612.4489 -3868.4053 -3864.2495 PRESSURE: 3706 -4056.7 14.2551 -7.13762 14.2551 -4111.68 48.0251 -7.13762 48.0251 -3464.95 GPRESSURE: 3706 -4046.52 16.557 -4.88639 13.3816 -4102.06 47.9356 -7.33512 46.8817 -3451.01 ENERGY: 3706 3168.4371 4014.5576 5594.1360 12.0215 -109715.6795 4950.5637 0.0000 0.0000 0.0000 -91975.9636 0.0000 -91975.9636 -91975.9636 0.0000 -3877.7769 -3866.5312 373612.4489 -3877.7769 -3866.5312 PRESSURE: 3707 -4070.02 12.5673 -8.61412 12.5673 -4134.83 50.821 -8.61412 50.821 -3492.06 GPRESSURE: 3707 -4042.58 14.3548 -6.0314 12.1425 -4108.31 49.2303 -8.62246 49.1432 -3462.07 ENERGY: 3707 3175.8985 4012.7453 5594.2582 12.0789 -109721.4172 4953.8964 0.0000 0.0000 0.0000 -91972.5398 0.0000 -91972.5398 -91972.5398 0.0000 -3898.9708 -3870.9878 373612.4489 -3898.9708 -3870.9878 LINE MINIMIZER BRACKET: DX 0.000497977 0.000995953 DU -0.122416 3.42376 DUDX -1324.2 1034.01 5781.24 PRESSURE: 3708 -4054.42 14.6172 -6.87192 14.6172 -4107.42 47.4641 -6.87192 47.4641 -3459.78 GPRESSURE: 3708 -4047.28 17.0223 -4.68168 13.653 -4100.8 47.6753 -7.10835 46.4262 -3448.7 ENERGY: 3708 3167.3200 4015.0378 5594.1181 12.0207 -109714.4775 4949.9380 0.0000 0.0000 0.0000 -91976.0429 0.0000 -91976.0429 -91976.0429 0.0000 -3873.8740 -3865.5944 373612.4489 -3873.8740 -3865.5944 LINE MINIMIZER BRACKET: DX 0.000296813 0.000201163 DU -0.201721 0.0793048 DUDX -1324.2 80.3448 1034.01 PRESSURE: 3709 -4054.11 14.6696 -6.82972 14.6696 -4106.79 47.3897 -6.82972 47.3897 -3459.04 GPRESSURE: 3709 -4047.41 17.0909 -4.64775 13.6924 -4100.61 47.6449 -7.07097 46.367 -3448.37 ENERGY: 3709 3167.1663 4015.1120 5594.1156 12.0208 -109714.3054 4949.8470 0.0000 0.0000 0.0000 -91976.0438 0.0000 -91976.0438 -91976.0438 0.0000 -3873.3157 -3865.4620 373612.4489 -3873.3157 -3865.4620 LINE MINIMIZER BRACKET: DX 0.000267132 2.96813e-05 DU -0.202605 0.000884092 DUDX -1324.2 -60.1551 80.3448 PRESSURE: 3710 -4054.2 14.6548 -6.8464 14.6548 -4107 47.4178 -6.8464 47.4178 -3459.28 GPRESSURE: 3710 -4047.35 17.0707 -4.66158 13.6818 -4100.67 47.6591 -7.08637 46.3906 -3448.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3710 3167.2174 4015.0871 5594.1164 12.0208 -109714.3545 4949.8773 0.0000 0.0000 0.0000 -91976.0355 0.0000 -91976.0355 -91976.0355 0.0000 -3873.4933 -3865.4973 373612.4489 -3873.4933 -3865.4973 LINE MINIMIZER BRACKET: DX 0.000267132 9.92583e-06 DU -0.202605 0.00823217 DUDX -1324.2 -60.1551 -13.1441 PRESSURE: 3711 -4054.11 14.6696 -6.82972 14.6696 -4106.79 47.3897 -6.82972 47.3897 -3459.04 GPRESSURE: 3711 -4047.41 17.0909 -4.64774 13.6924 -4100.61 47.6449 -7.07096 46.367 -3448.37 ENERGY: 3711 3167.1663 4015.1120 5594.1156 12.0208 -109714.3054 4949.8470 0.0000 0.0000 0.0000 -91976.0438 0.0000 -91976.0438 -91976.0438 0.0000 -3873.3157 -3865.4620 373612.4489 -3873.3157 -3865.4620 LINE MINIMIZER REDUCING GRADIENT FROM 3541.74 TO 3.54174 PRESSURE: 3712 -4053.27 14.9896 -5.96148 14.9896 -4105.97 48.26 -5.96148 48.26 -3460.05 GPRESSURE: 3712 -4046.1 16.8758 -3.70746 14.1357 -4099.94 48.1003 -6.23337 46.8688 -3450.43 ENERGY: 3712 3167.1834 4012.8175 5594.0866 12.0604 -109714.5056 4950.8999 0.0000 0.0000 0.0000 -91977.4578 0.0000 -91977.4578 -91977.4578 0.0000 -3873.0986 -3865.4925 373612.4489 -3873.0986 -3865.4925 PRESSURE: 3713 -4053.2 15.3336 -5.18159 15.3336 -4106.02 49.0748 -5.18159 49.0748 -3461.72 GPRESSURE: 3713 -4044.76 16.6936 -2.84466 14.6026 -4099.42 48.4928 -5.47093 47.308 -3452.45 ENERGY: 3713 3167.8580 4010.7149 5594.0705 12.1223 -109714.7259 4952.0330 0.0000 0.0000 0.0000 -91977.9271 0.0000 -91977.9271 -91977.9271 0.0000 -3873.6459 -3865.5419 373612.4489 -3873.6459 -3865.5419 PRESSURE: 3714 -4055.46 16.0282 -3.66161 16.0282 -4108.13 50.8753 -3.66161 50.8753 -3467.09 GPRESSURE: 3714 -4042.12 16.3338 -1.13125 15.5369 -4098.19 49.426 -3.95492 48.3406 -3456.41 ENERGY: 3714 3171.1754 4007.0851 5594.0772 12.3132 -109715.0953 4954.5449 0.0000 0.0000 0.0000 -91975.8995 0.0000 -91975.8995 -91975.8995 0.0000 -3876.8954 -3865.5692 373612.4489 -3876.8954 -3865.5692 LINE MINIMIZER BRACKET: DX 0.000538161 0.00107632 DU -0.469293 2.02761 DUDX -1738.97 63.589 3675.07 PRESSURE: 3715 -4053.17 15.2958 -5.25279 15.2958 -4105.97 48.9907 -5.25279 48.9907 -3461.53 GPRESSURE: 3715 -4044.89 16.7082 -2.92465 14.5536 -4099.46 48.4512 -5.54051 47.262 -3452.26 ENERGY: 3715 3167.7610 4010.9165 5594.0716 12.1151 -109714.7016 4951.9161 0.0000 0.0000 0.0000 -91977.9213 0.0000 -91977.9213 -91977.9213 0.0000 -3873.5555 -3865.5347 373612.4489 -3873.5555 -3865.5347 LINE MINIMIZER BRACKET: DX 5.38161e-05 0.00107632 DU -0.00574202 2.02761 DUDX -116.673 63.589 3675.07 PRESSURE: 3716 -4053.19 15.3244 -5.1934 15.3244 -4106.02 49.0576 -5.1934 49.0576 -3461.68 GPRESSURE: 3716 -4044.78 16.6938 -2.8581 14.591 -4099.43 48.4837 -5.48198 47.2983 -3452.42 ENERGY: 3716 3167.8394 4010.7524 5594.0707 12.1210 -109714.7246 4952.0111 0.0000 0.0000 0.0000 -91977.9300 0.0000 -91977.9300 -91977.9300 0.0000 -3873.6318 -3865.5439 373612.4489 -3873.6318 -3865.5439 LINE MINIMIZER BRACKET: DX 4.3768e-05 1.00481e-05 DU -0.00866885 0.00292682 DUDX -116.673 29.9019 63.589 PRESSURE: 3717 -4053.2 15.3184 -5.19697 15.3184 -4106.02 49.055 -5.19697 49.055 -3461.67 GPRESSURE: 3717 -4044.8 16.6923 -2.86185 14.584 -4099.44 48.4847 -5.48515 47.2984 -3452.41 ENERGY: 3717 3167.8314 4010.7688 5594.0708 12.1204 -109714.7278 4952.0016 0.0000 0.0000 0.0000 -91977.9349 0.0000 -91977.9349 -91977.9349 0.0000 -3873.6296 -3865.5488 373612.4489 -3873.6296 -3865.5488 LINE MINIMIZER BRACKET: DX 3.93912e-05 4.3768e-06 DU -0.0135577 0.00488881 DUDX -116.673 15.2539 29.9019 PRESSURE: 3718 -4053.19 15.3152 -5.20148 15.3152 -4106.02 49.0441 -5.20148 49.0441 -3461.66 GPRESSURE: 3718 -4044.81 16.6933 -2.86723 14.5801 -4099.44 48.4771 -5.48956 47.2904 -3452.39 ENERGY: 3718 3167.8242 4010.7835 5594.0709 12.1198 -109714.7258 4951.9930 0.0000 0.0000 0.0000 -91977.9344 0.0000 -91977.9344 -91977.9344 0.0000 -3873.6227 -3865.5480 373612.4489 -3873.6227 -3865.5480 LINE MINIMIZER BRACKET: DX 3.93912e-06 4.3768e-06 DU -0.000529547 0.00488881 DUDX 2.04984 15.2539 29.9019 PRESSURE: 3719 -4053.2 15.3184 -5.19697 15.3184 -4106.02 49.055 -5.19697 49.055 -3461.67 GPRESSURE: 3719 -4044.8 16.6923 -2.86186 14.584 -4099.44 48.4847 -5.48515 47.2984 -3452.41 ENERGY: 3719 3167.8314 4010.7688 5594.0708 12.1204 -109714.7278 4952.0016 0.0000 0.0000 0.0000 -91977.9349 0.0000 -91977.9349 -91977.9349 0.0000 -3873.6296 -3865.5488 373612.4489 -3873.6296 -3865.5488 LINE MINIMIZER REDUCING GRADIENT FROM 4139.14 TO 4.13914 PRESSURE: 3720 -4050.85 17.5087 -4.32522 17.5087 -4099.61 47.8143 -4.32522 47.8143 -3451.22 GPRESSURE: 3720 -4043.89 18.0683 -1.8174 16.4649 -4094.56 47.6191 -4.43033 46.4624 -3443.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3720 3167.2978 4009.1508 5593.9855 12.1770 -109714.6635 4952.7014 0.0000 0.0000 0.0000 -91979.3510 0.0000 -91979.3510 -91979.3510 0.0000 -3867.2283 -3860.7859 373612.4489 -3867.2283 -3860.7859 PRESSURE: 3721 -4049.49 19.726 -3.45046 19.726 -4094.02 46.5876 -3.45046 46.5876 -3441.6 GPRESSURE: 3721 -4043.07 19.4695 -0.755057 18.3606 -4089.63 46.7623 -3.36238 45.6365 -3435.43 ENERGY: 3721 3167.5406 4007.7832 5593.9139 12.2548 -109714.5909 4953.4928 0.0000 0.0000 0.0000 -91979.6056 0.0000 -91979.6056 -91979.6056 0.0000 -3861.7050 -3856.0411 373612.4489 -3861.7050 -3856.0411 PRESSURE: 3722 -4049.46 24.2721 -1.58803 24.2721 -4085.51 44.2833 -1.58803 44.2833 -3424.89 GPRESSURE: 3722 -4041.42 22.3757 1.53218 22.2538 -4079.84 45.1737 -1.07355 44.1131 -3418.52 ENERGY: 3722 3170.3588 4005.7988 5593.8123 12.4739 -109714.4203 4955.3567 0.0000 0.0000 0.0000 -91976.6198 0.0000 -91976.6198 -91976.6198 0.0000 -3853.2880 -3846.5951 373612.4489 -3853.2880 -3846.5951 LINE MINIMIZER BRACKET: DX 0.000488341 0.000976683 DU -0.254548 2.98575 DUDX -1770.25 602.022 5367.23 PRESSURE: 3723 -4049.78 19.1592 -3.68246 19.1592 -4095.44 46.9135 -3.68246 46.9135 -3444.1 GPRESSURE: 3723 -4043.3 19.1217 -1.03864 17.8821 -4090.95 46.9876 -3.64902 45.8551 -3437.7 ENERGY: 3723 3167.3994 4008.1251 5593.9318 12.2318 -109714.6189 4953.2717 0.0000 0.0000 0.0000 -91979.6592 0.0000 -91979.6592 -91979.6592 0.0000 -3863.1071 -3857.3191 373612.4489 -3863.1071 -3857.3191 LINE MINIMIZER BRACKET: DX 0.000357477 0.000130864 DU -0.308139 0.0535913 DUDX -1770.25 -33.9905 602.022 PRESSURE: 3724 -4049.75 19.2121 -3.65528 19.2121 -4095.29 46.8774 -3.65528 46.8774 -3443.86 GPRESSURE: 3724 -4043.29 19.1527 -1.00705 17.9264 -4090.81 46.9611 -3.61706 45.8298 -3437.49 ENERGY: 3724 3167.4110 4008.0901 5593.9299 12.2341 -109714.6196 4953.2935 0.0000 0.0000 0.0000 -91979.6610 0.0000 -91979.6610 -91979.6610 0.0000 -3862.9676 -3857.1948 373612.4489 -3862.9676 -3857.1948 LINE MINIMIZER BRACKET: DX 1.30864e-05 0.000117778 DU -0.00183711 0.0554284 DUDX -33.9905 29.5442 602.022 PRESSURE: 3725 -4049.76 19.2087 -3.66157 19.2087 -4095.3 46.8828 -3.66157 46.8828 -3443.89 GPRESSURE: 3725 -4043.29 19.1514 -1.0138 17.9237 -4090.83 46.9657 -3.62363 45.834 -3437.51 ENERGY: 3725 3167.4098 4008.0936 5593.9301 12.2339 -109714.6220 4953.2913 0.0000 0.0000 0.0000 -91979.6634 0.0000 -91979.6634 -91979.6634 0.0000 -3862.9841 -3857.2100 373612.4489 -3862.9841 -3857.2100 LINE MINIMIZER BRACKET: DX 1.17778e-05 1.30864e-06 DU -0.00418981 0.0023527 DUDX -33.9905 23.1799 29.5442 PRESSURE: 3726 -4049.76 19.2052 -3.66411 19.2052 -4095.32 46.8844 -3.66411 46.8844 -3443.91 GPRESSURE: 3726 -4043.29 19.1498 -1.01692 17.921 -4090.84 46.9665 -3.62667 45.8347 -3437.53 ENERGY: 3726 3167.4087 4008.0967 5593.9303 12.2336 -109714.6211 4953.2893 0.0000 0.0000 0.0000 -91979.6624 0.0000 -91979.6624 -91979.6624 0.0000 -3862.9957 -3857.2203 373612.4489 -3862.9957 -3857.2203 LINE MINIMIZER BRACKET: DX 1.17778e-06 1.30864e-06 DU -0.00101068 0.0023527 DUDX 17.4344 23.1799 29.5442 PRESSURE: 3727 -4049.76 19.2087 -3.66157 19.2087 -4095.3 46.8828 -3.66157 46.8828 -3443.89 GPRESSURE: 3727 -4043.29 19.1514 -1.0138 17.9237 -4090.83 46.9657 -3.62363 45.834 -3437.51 ENERGY: 3727 3167.4098 4008.0936 5593.9301 12.2339 -109714.6220 4953.2913 0.0000 0.0000 0.0000 -91979.6634 0.0000 -91979.6634 -91979.6634 0.0000 -3862.9841 -3857.2100 373612.4489 -3862.9841 -3857.2100 LINE MINIMIZER REDUCING GRADIENT FROM 4128.55 TO 4.12855 PRESSURE: 3728 -4049.01 19.8432 -4.14032 19.8432 -4096.58 46.9893 -4.14032 46.9893 -3444.14 GPRESSURE: 3728 -4041.2 19.3683 -0.914212 19.1355 -4091.07 47.4205 -3.35095 46.1661 -3435.5 ENERGY: 3728 3167.2535 4008.3989 5593.8647 12.2790 -109716.8233 4954.0031 0.0000 0.0000 0.0000 -91981.0241 0.0000 -91981.0241 -91981.0241 0.0000 -3863.2426 -3855.9228 373612.4489 -3863.2426 -3855.9228 PRESSURE: 3729 -4049.2 20.5274 -4.63294 20.5274 -4098.8 47.2111 -4.63294 47.2111 -3445.27 GPRESSURE: 3729 -4039.14 19.6253 -0.821408 20.3911 -4091.38 47.97 -3.08873 46.6002 -3433.53 ENERGY: 3729 3167.8366 4008.9750 5593.8139 12.3433 -109719.0686 4954.8083 0.0000 0.0000 0.0000 -91981.2915 0.0000 -91981.2915 -91981.2915 0.0000 -3864.4225 -3854.6840 373612.4489 -3864.4225 -3854.6840 PRESSURE: 3730 -4052.36 21.8165 -5.59093 21.8165 -4106.02 47.6832 -5.59093 47.6832 -3450.04 GPRESSURE: 3730 -4035.13 20.0333 -0.57117 22.787 -4092.13 49.0438 -2.53946 47.4498 -3429.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3730 3171.2356 4010.9400 5593.7565 12.5300 -109723.6267 4956.7055 0.0000 0.0000 0.0000 -91978.4591 0.0000 -91978.4591 -91978.4591 0.0000 -3869.4750 -3852.2846 373612.4489 -3869.4750 -3852.2846 LINE MINIMIZER BRACKET: DX 0.000486566 0.000973131 DU -0.267384 2.83234 DUDX -1795.85 546.391 5270.88 PRESSURE: 3731 -4049.09 20.3383 -4.52322 20.3383 -4098.14 47.1335 -4.52322 47.1335 -3444.9 GPRESSURE: 3731 -4039.67 19.544 -0.860356 20.0597 -4091.28 47.813 -3.16735 46.4714 -3434.02 ENERGY: 3731 3167.6219 4008.8061 5593.8252 12.3254 -109718.5068 4954.5988 0.0000 0.0000 0.0000 -91981.3294 0.0000 -91981.3294 -91981.3294 0.0000 -3864.0444 -3854.9902 373612.4489 -3864.0444 -3854.9902 LINE MINIMIZER BRACKET: DX 0.000365273 0.000121293 DU -0.305295 0.0379115 DUDX -1795.85 -38.7517 546.391 PRESSURE: 3732 -4049.1 20.3635 -4.53394 20.3635 -4098.21 47.1433 -4.53394 47.1433 -3444.92 GPRESSURE: 3732 -4039.62 19.5585 -0.85585 20.0991 -4091.29 47.8307 -3.15961 46.4864 -3433.95 ENERGY: 3732 3167.6413 4008.8222 5593.8241 12.3272 -109718.5584 4954.6194 0.0000 0.0000 0.0000 -91981.3243 0.0000 -91981.3243 -91981.3243 0.0000 -3864.0751 -3854.9548 373612.4489 -3864.0751 -3854.9548 LINE MINIMIZER BRACKET: DX 0.000365273 1.21293e-05 DU -0.305295 0.00512879 DUDX -1795.85 -38.7517 19.7307 PRESSURE: 3733 -4049.08 20.3394 -4.5255 20.3394 -4098.15 47.1301 -4.5255 47.1301 -3444.9 GPRESSURE: 3733 -4039.66 19.5441 -0.861182 20.0622 -4091.28 47.8103 -3.16771 46.4686 -3434.01 ENERGY: 3733 3167.6238 4008.8077 5593.8251 12.3256 -109718.5090 4954.6008 0.0000 0.0000 0.0000 -91981.3260 0.0000 -91981.3260 -91981.3260 0.0000 -3864.0444 -3854.9835 373612.4489 -3864.0444 -3854.9835 LINE MINIMIZER BRACKET: DX 0.000365273 1.21293e-06 DU -0.305295 0.00342079 DUDX -1795.85 -38.7517 -32.905 PRESSURE: 3734 -4049.09 20.3383 -4.52322 20.3383 -4098.14 47.1335 -4.52322 47.1335 -3444.9 GPRESSURE: 3734 -4039.67 19.544 -0.860352 20.0597 -4091.28 47.813 -3.16735 46.4714 -3434.02 ENERGY: 3734 3167.6219 4008.8061 5593.8252 12.3254 -109718.5068 4954.5988 0.0000 0.0000 0.0000 -91981.3294 0.0000 -91981.3294 -91981.3294 0.0000 -3864.0444 -3854.9902 373612.4489 -3864.0444 -3854.9902 LINE MINIMIZER REDUCING GRADIENT FROM 3418.27 TO 3.41827 PRESSURE: 3735 -4048.2 19.3077 -4.99542 19.3077 -4098.49 49.1277 -4.99542 49.1277 -3448.39 GPRESSURE: 3735 -4037.46 18.2235 -1.13663 19.7177 -4090.79 49.6117 -3.32189 47.6992 -3436.63 ENERGY: 3735 3168.0432 4010.1919 5593.7833 12.3254 -109722.2193 4955.2703 0.0000 0.0000 0.0000 -91982.6052 0.0000 -91982.6052 -91982.6052 0.0000 -3865.0271 -3854.9604 373612.4489 -3865.0271 -3854.9604 PRESSURE: 3736 -4048.12 18.2076 -5.46489 18.2076 -4099.59 51.161 -5.46489 51.161 -3452.56 GPRESSURE: 3736 -4035.35 16.8404 -1.40507 19.3056 -4090.32 51.4235 -3.47118 48.9503 -3439.25 ENERGY: 3736 3169.1890 4011.8029 5593.7544 12.3457 -109725.9601 4956.0166 0.0000 0.0000 0.0000 -91982.8516 0.0000 -91982.8516 -91982.8516 0.0000 -3866.7560 -3854.9757 373612.4489 -3866.7560 -3854.9757 PRESSURE: 3737 -4050 16.0702 -6.51788 16.0702 -4104 55.2448 -6.51788 55.2448 -3463.23 GPRESSURE: 3737 -4031.04 14.1288 -2.04291 18.5345 -4089.41 55.004 -3.88071 51.4059 -3444.82 ENERGY: 3737 3173.6614 4015.7010 5593.7354 12.4479 -109733.4903 4957.7376 0.0000 0.0000 0.0000 -91980.2071 0.0000 -91980.2071 -91980.2071 0.0000 -3872.4123 -3855.0907 373612.4489 -3872.4123 -3855.0907 LINE MINIMIZER BRACKET: DX 0.000534048 0.0010681 DU -0.246391 2.64457 DUDX -1451.74 519.619 4483.8 PRESSURE: 3738 -4048.11 18.4746 -5.32219 18.4746 -4099.24 50.6133 -5.32219 50.6133 -3451.38 GPRESSURE: 3738 -4035.95 17.1816 -1.31559 19.3892 -4090.47 50.9378 -3.4128 48.6127 -3438.55 ENERGY: 3738 3168.8150 4011.3543 5593.7608 12.3383 -109724.9876 4955.8116 0.0000 0.0000 0.0000 -91982.9077 0.0000 -91982.9077 -91982.9077 0.0000 -3866.2472 -3854.9901 373612.4489 -3866.2472 -3854.9901 LINE MINIMIZER BRACKET: DX 0.000392608 0.00014144 DU -0.302446 0.0560547 DUDX -1451.74 -3.11757 519.619 LINE MINIMIZER REDUCING GRADIENT FROM 4026.45 TO 4.02645 PRESSURE: 3739 -4046.9 18.0002 -5.67095 18.0002 -4093.48 50.9677 -5.67095 50.9677 -3443.37 GPRESSURE: 3739 -4037.74 16.3139 -2.26791 18.6983 -4086.65 52.0641 -4.16019 49.1889 -3434.21 ENERGY: 3739 3168.4573 4013.2079 5593.7007 12.3083 -109728.3541 4956.3592 0.0000 0.0000 0.0000 -91984.3209 0.0000 -91984.3209 -91984.3209 0.0000 -3861.2509 -3852.8684 373612.4489 -3861.2509 -3852.8684 PRESSURE: 3740 -4046.52 17.5452 -6.00843 17.5452 -4088.7 51.3264 -6.00843 51.3264 -3436.03 GPRESSURE: 3740 -4039.5 15.4589 -3.1972 18.0173 -4082.98 53.1628 -4.8885 49.7437 -3429.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3740 3168.7732 4015.2999 5593.6556 12.3038 -109731.7323 4956.9975 0.0000 0.0000 0.0000 -91984.7022 0.0000 -91984.7022 -91984.7022 0.0000 -3857.0822 -3850.7537 373612.4489 -3857.0822 -3850.7537 PRESSURE: 3741 -4048.45 16.7437 -6.56862 16.7437 -4081.44 52.2019 -6.56862 52.2019 -3423.95 GPRESSURE: 3741 -4043.22 13.8164 -4.9322 16.723 -4075.4 55.4258 -6.22063 50.9036 -3421.2 ENERGY: 3741 3171.4273 4020.2006 5593.6105 12.3706 -109738.5797 4958.5520 0.0000 0.0000 0.0000 -91982.4187 0.0000 -91982.4187 -91982.4187 0.0000 -3851.2821 -3846.6106 373612.4489 -3851.2821 -3846.6106 LINE MINIMIZER BRACKET: DX 0.000485023 0.000970047 DU -0.381369 2.28355 DUDX -1895.71 237.134 4517.79 PRESSURE: 3742 -4046.51 17.5793 -5.95758 17.5793 -4089.22 51.2857 -5.95758 51.2857 -3436.83 GPRESSURE: 3742 -4039.29 15.5408 -3.07869 18.0785 -4083.42 53.0372 -4.79289 49.6819 -3430.29 ENERGY: 3742 3168.7021 4015.0453 5593.6600 12.3030 -109731.3407 4956.9189 0.0000 0.0000 0.0000 -91984.7113 0.0000 -91984.7113 -91984.7113 0.0000 -3857.5232 -3850.9979 373612.4489 -3857.5232 -3850.9979 LINE MINIMIZER BRACKET: DX 0.000428832 5.61915e-05 DU -0.390419 0.00904976 DUDX -1895.71 -10.0747 237.134 PRESSURE: 3743 -4046.51 17.5763 -5.96572 17.5763 -4089.16 51.2887 -5.96572 51.2887 -3436.75 GPRESSURE: 3743 -4039.31 15.5329 -3.09359 18.0724 -4083.36 53.0483 -4.80541 49.6868 -3430.23 ENERGY: 3743 3168.7088 4015.0707 5593.6596 12.3031 -109731.3748 4956.9267 0.0000 0.0000 0.0000 -91984.7060 0.0000 -91984.7060 -91984.7060 0.0000 -3857.4734 -3850.9684 373612.4489 -3857.4734 -3850.9684 LINE MINIMIZER BRACKET: DX 0.000428832 5.61915e-06 DU -0.390419 0.00530625 DUDX -1895.71 -10.0747 14.5921 PRESSURE: 3744 -4046.51 17.5785 -5.95774 17.5785 -4089.22 51.2857 -5.95774 51.2857 -3436.83 GPRESSURE: 3744 -4039.29 15.5393 -3.07971 18.0773 -4083.41 53.038 -4.79353 49.682 -3430.28 ENERGY: 3744 3168.7028 4015.0479 5593.6600 12.3030 -109731.3441 4956.9196 0.0000 0.0000 0.0000 -91984.7108 0.0000 -91984.7108 -91984.7108 0.0000 -3857.5183 -3850.9949 373612.4489 -3857.5183 -3850.9949 LINE MINIMIZER BRACKET: DX 0.000428832 5.61915e-07 DU -0.390419 0.000521814 DUDX -1895.71 -10.0747 -7.60072 PRESSURE: 3745 -4046.51 17.5793 -5.95758 17.5793 -4089.22 51.2857 -5.95758 51.2857 -3436.83 GPRESSURE: 3745 -4039.29 15.5408 -3.07869 18.0785 -4083.42 53.0372 -4.79289 49.6819 -3430.29 ENERGY: 3745 3168.7021 4015.0453 5593.6600 12.3030 -109731.3407 4956.9189 0.0000 0.0000 0.0000 -91984.7113 0.0000 -91984.7113 -91984.7113 0.0000 -3857.5232 -3850.9979 373612.4489 -3857.5232 -3850.9979 LINE MINIMIZER REDUCING GRADIENT FROM 4020.63 TO 4.02063 PRESSURE: 3746 -4041.32 17.6735 -5.80952 17.6735 -4084.24 49.6197 -5.80952 49.6197 -3432.16 GPRESSURE: 3746 -4040.89 15.8015 -3.72688 18.0936 -4082.62 52.9369 -5.06285 49.8329 -3429.84 ENERGY: 3746 3166.4588 4016.9561 5593.6352 12.2807 -109732.8563 4957.3900 0.0000 0.0000 0.0000 -91986.1354 0.0000 -91986.1354 -91986.1354 0.0000 -3852.5729 -3851.1152 373612.4489 -3852.5729 -3851.1152 PRESSURE: 3747 -4037.01 17.8322 -5.62256 17.8322 -4080.12 48.0089 -5.62256 48.0089 -3428.31 GPRESSURE: 3747 -4042.49 16.1055 -4.3237 18.1556 -4081.84 52.8545 -5.2804 50.0082 -3429.43 ENERGY: 3747 3164.9233 4019.1074 5593.6214 12.2744 -109734.4099 4957.9518 0.0000 0.0000 0.0000 -91986.5315 0.0000 -91986.5315 -91986.5315 0.0000 -3848.4791 -3851.2566 373612.4489 -3848.4791 -3851.2566 PRESSURE: 3748 -4030.9 18.0901 -5.32959 18.0901 -4074.37 44.9544 -5.32959 44.9544 -3422.84 GPRESSURE: 3748 -4045.63 16.6054 -5.55182 18.1735 -4080.23 52.7663 -5.75521 50.4299 -3428.51 ENERGY: 3748 3163.9767 4024.1323 5593.6274 12.3101 -109737.4853 4959.3524 0.0000 0.0000 0.0000 -91984.0865 0.0000 -91984.0865 -91984.0865 0.0000 -3842.7057 -3851.4572 373612.4489 -3842.7057 -3851.4572 LINE MINIMIZER BRACKET: DX 0.00048362 0.00096724 DU -0.396066 2.44501 DUDX -1849.56 323.108 4683.97 PRESSURE: 3749 -4037.55 17.8065 -5.66218 17.8065 -4080.65 48.2257 -5.66218 48.2257 -3428.8 GPRESSURE: 3749 -4042.25 16.0593 -4.25388 18.1462 -4081.95 52.8559 -5.26502 49.974 -3429.49 ENERGY: 3749 3165.0976 4018.7885 5593.6227 12.2743 -109734.1831 4957.8668 0.0000 0.0000 0.0000 -91986.5332 0.0000 -91986.5332 -91986.5332 0.0000 -3849.0012 -3851.2295 373612.4489 -3849.0012 -3851.2295 LINE MINIMIZER BRACKET: DX 0.000415208 6.84116e-05 DU -0.397745 0.0016789 DUDX -1849.56 15.455 323.108 PRESSURE: 3750 -4037.91 17.8013 -5.67963 17.8013 -4080.97 48.3698 -5.67963 48.3698 -3429.13 GPRESSURE: 3750 -4042.13 16.0424 -4.20273 18.1492 -4082.01 52.869 -5.24862 49.9658 -3429.53 TIMING: 3750 CPU: 611.247, 0.174608/step Wall: 611.247, 0.174608/step, 0.0121256 hours remaining, 2587.968750 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 3165.2102 4018.5973 5593.6236 12.2744 -109734.0536 4957.8161 0.0000 0.0000 0.0000 -91986.5320 0.0000 -91986.5320 -91986.5320 0.0000 -3849.3346 -3851.2226 373612.4489 -3849.3346 -3851.2226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750 LINE MINIMIZER BRACKET: DX 4.15208e-05 6.84116e-05 DU -0.00114056 0.0016789 DUDX -171.222 15.455 323.108 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 -4037.61 17.8115 -5.6677 17.8115 -4080.71 48.2554 -5.6677 48.2554 -3428.85 GPRESSURE: 3751 -4042.22 16.0626 -4.24707 18.1527 -4081.96 52.8623 -5.26499 49.9764 -3429.49 ENERGY: 3751 3165.1175 4018.7539 5593.6229 12.2743 -109734.1555 4957.8576 0.0000 0.0000 0.0000 -91986.5292 0.0000 -91986.5292 -91986.5292 0.0000 -3849.0564 -3851.2241 373612.4489 -3849.0564 -3851.2241 LINE MINIMIZER BRACKET: DX 7.47479e-06 6.84116e-05 DU -0.00393163 0.0016789 DUDX -18.1641 15.455 323.108 PRESSURE: 3752 -4037.55 17.8088 -5.66049 17.8088 -4080.65 48.2305 -5.66049 48.2305 -3428.81 GPRESSURE: 3752 -4042.24 16.0616 -4.25091 18.1486 -4081.95 52.8583 -5.26275 49.9761 -3429.48 ENERGY: 3752 3165.0995 4018.7850 5593.6227 12.2743 -109734.1768 4957.8659 0.0000 0.0000 0.0000 -91986.5293 0.0000 -91986.5293 -91986.5293 0.0000 -3849.0032 -3851.2252 373612.4489 -3849.0032 -3851.2252 LINE MINIMIZER BRACKET: DX 7.47479e-07 6.84116e-05 DU -0.00384616 0.0016789 DUDX 12.1043 15.455 323.108 PRESSURE: 3753 -4037.55 17.8065 -5.66218 17.8065 -4080.65 48.2257 -5.66218 48.2257 -3428.8 GPRESSURE: 3753 -4042.25 16.0593 -4.25388 18.1462 -4081.95 52.8559 -5.26502 49.974 -3429.49 ENERGY: 3753 3165.0976 4018.7885 5593.6227 12.2743 -109734.1831 4957.8668 0.0000 0.0000 0.0000 -91986.5332 0.0000 -91986.5332 -91986.5332 0.0000 -3849.0012 -3851.2295 373612.4489 -3849.0012 -3851.2295 LINE MINIMIZER REDUCING GRADIENT FROM 3858.93 TO 3.85893 PRESSURE: 3754 -4029.36 17.6444 -5.14037 17.6444 -4076.39 47.7908 -5.14037 47.7908 -3431.04 GPRESSURE: 3754 -4039.4 16.569 -4.01032 18.6813 -4080.86 52.4636 -4.96245 50.3131 -3434.36 ENERGY: 3754 3163.0369 4019.9526 5593.6345 12.2414 -109735.0318 4958.2846 0.0000 0.0000 0.0000 -91987.8817 0.0000 -91987.8817 -91987.8817 0.0000 -3845.6003 -3851.5392 373612.4489 -3845.6003 -3851.5392 PRESSURE: 3755 -4022.02 17.4942 -4.61262 17.4942 -4073.02 47.3994 -4.61262 47.3994 -3433.86 GPRESSURE: 3755 -4036.55 17.0664 -3.74649 19.2053 -4079.82 52.0796 -4.64378 50.6658 -3439.07 ENERGY: 3755 3161.7487 4021.3278 5593.6576 12.2296 -109735.8503 4958.7940 0.0000 0.0000 0.0000 -91988.0927 0.0000 -91988.0927 -91988.0927 0.0000 -3842.9663 -3851.8150 373612.4489 -3842.9663 -3851.8150 PRESSURE: 3756 -4009.79 17.4049 -3.68618 17.4049 -4068.99 46.7283 -3.68618 46.7283 -3441.88 GPRESSURE: 3756 -4030.83 18.209 -3.29875 20.3917 -4078 51.3294 -4.09889 51.3828 -3448.62 ENERGY: 3756 3161.4948 4024.7114 5593.7373 12.2692 -109737.6124 4960.0922 0.0000 0.0000 0.0000 -91985.3076 0.0000 -91985.3076 -91985.3076 0.0000 -3840.2187 -3852.4837 373612.4489 -3840.2187 -3852.4837 LINE MINIMIZER BRACKET: DX 0.000488573 0.000977146 DU -0.211096 2.78513 DUDX -1623.79 615.455 5115.03 PRESSURE: 3757 -4024.05 17.524 -4.77496 17.524 -4073.9 47.5229 -4.77496 47.5229 -3432.99 GPRESSURE: 3757 -4037.35 16.9092 -3.83278 19.0423 -4080.11 52.204 -4.74695 50.5738 -3437.71 ENERGY: 3757 3162.0470 4020.9019 5593.6497 12.2309 -109735.6006 4958.6348 0.0000 0.0000 0.0000 -91988.1365 0.0000 -91988.1365 -91988.1365 0.0000 -3843.6478 -3851.7245 373612.4489 -3843.6478 -3851.7245 LINE MINIMIZER BRACKET: DX 0.000345046 0.000143527 DU -0.254843 0.0437469 DUDX -1623.79 -42.8925 615.455 PRESSURE: 3758 -4023.85 17.5252 -4.76468 17.5252 -4073.8 47.5043 -4.76468 47.5043 -3433.08 GPRESSURE: 3758 -4037.27 16.9288 -3.82978 19.0629 -4080.08 52.1853 -4.74275 50.5776 -3437.86 ENERGY: 3758 3162.0141 4020.9437 5593.6504 12.2306 -109735.6277 4958.6503 0.0000 0.0000 0.0000 -91988.1386 0.0000 -91988.1386 -91988.1386 0.0000 -3843.5788 -3851.7355 373612.4489 -3843.5788 -3851.7355 LINE MINIMIZER BRACKET: DX 1.43527e-05 0.000129174 DU -0.0020556 0.0458025 DUDX -42.8925 22.9716 615.455 PRESSURE: 3759 -4023.87 17.5245 -4.76874 17.5245 -4073.81 47.5074 -4.76874 47.5074 -3433.07 GPRESSURE: 3759 -4037.28 16.9262 -3.83305 19.0602 -4080.08 52.1885 -4.74637 50.5784 -3437.84 ENERGY: 3759 3162.0174 4020.9395 5593.6503 12.2307 -109735.6228 4958.6488 0.0000 0.0000 0.0000 -91988.1362 0.0000 -91988.1362 -91988.1362 0.0000 -3843.5834 -3851.7321 373612.4489 -3843.5834 -3851.7321 LINE MINIMIZER BRACKET: DX 1.43527e-06 0.000129174 DU -0.00232683 0.0458025 DUDX 16.4005 22.9716 615.455 PRESSURE: 3760 -4023.85 17.5252 -4.76468 17.5252 -4073.8 47.5043 -4.76468 47.5043 -3433.08 GPRESSURE: 3760 -4037.27 16.9288 -3.82977 19.0629 -4080.08 52.1853 -4.74274 50.5776 -3437.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3760 3162.0141 4020.9437 5593.6504 12.2306 -109735.6277 4958.6503 0.0000 0.0000 0.0000 -91988.1386 0.0000 -91988.1386 -91988.1386 0.0000 -3843.5788 -3851.7355 373612.4489 -3843.5788 -3851.7355 LINE MINIMIZER REDUCING GRADIENT FROM 3842.07 TO 3.84207 PRESSURE: 3761 -4024.21 17.8904 -5.42486 17.8904 -4073.62 48.7169 -5.42486 48.7169 -3429.93 GPRESSURE: 3761 -4038.07 17.5158 -4.37384 19.6165 -4079.23 52.3252 -5.97247 51.1649 -3435.86 ENERGY: 3761 3162.3314 4021.1886 5593.6394 12.1978 -109737.9578 4959.0441 0.0000 0.0000 0.0000 -91989.5565 0.0000 -91989.5565 -91989.5565 0.0000 -3842.5871 -3851.0559 373612.4489 -3842.5871 -3851.0559 PRESSURE: 3762 -4025.34 18.1981 -6.13147 18.1981 -4074.13 49.9547 -6.13147 49.9547 -3427.52 GPRESSURE: 3762 -4038.82 18.0252 -4.93628 20.0882 -4078.26 52.4639 -7.23257 51.7462 -3433.87 ENERGY: 3762 3163.2866 4021.6465 5593.6442 12.2001 -109740.2390 4959.5272 0.0000 0.0000 0.0000 -91989.9344 0.0000 -91989.9344 -91989.9344 0.0000 -3842.3291 -3850.3196 373612.4489 -3842.3291 -3850.3196 PRESSURE: 3763 -4030.14 19.002 -7.54474 19.002 -4077.66 52.5294 -7.54474 52.5294 -3425.18 GPRESSURE: 3763 -4040.39 19.1696 -6.02186 21.1628 -4076.41 52.7606 -9.70072 52.9203 -3430.14 ENERGY: 3763 3167.1175 4023.2008 5593.7013 12.3103 -109744.9583 4960.7654 0.0000 0.0000 0.0000 -91987.8631 0.0000 -91987.8631 -91987.8631 0.0000 -3844.3261 -3848.9802 373612.4489 -3844.3261 -3848.9802 LINE MINIMIZER BRACKET: DX 0.000485492 0.000970984 DU -0.377841 2.07131 DUDX -1834.3 177.872 4222.41 PRESSURE: 3764 -4025.2 18.1633 -6.05536 18.1633 -4074.03 49.8361 -6.05536 49.8361 -3427.72 GPRESSURE: 3764 -4038.76 17.9704 -4.87521 20.0386 -4078.35 52.4551 -7.10182 51.6952 -3434.07 ENERGY: 3764 3163.1624 4021.5911 5593.6430 12.1983 -109740.0069 4959.4749 0.0000 0.0000 0.0000 -91989.9373 0.0000 -91989.9373 -91989.9373 0.0000 -3842.3155 -3850.3897 373612.4489 -3842.3155 -3850.3897 LINE MINIMIZER BRACKET: DX 0.000436943 4.85492e-05 DU -0.380755 0.00291387 DUDX -1834.3 -23.6894 177.872 PRESSURE: 3765 -4025.22 18.1741 -6.06619 18.1741 -4074.05 49.8546 -6.06619 49.8546 -3427.68 GPRESSURE: 3765 -4038.77 17.9843 -4.88367 20.0517 -4078.34 52.458 -7.12074 51.704 -3434.03 ENERGY: 3765 3163.1796 4021.5988 5593.6432 12.1985 -109740.0409 4959.4822 0.0000 0.0000 0.0000 -91989.9386 0.0000 -91989.9386 -91989.9386 0.0000 -3842.3181 -3850.3811 373612.4489 -3842.3181 -3850.3811 LINE MINIMIZER BRACKET: DX 6.8697e-06 4.16795e-05 DU -0.00132109 0.00423495 DUDX -23.6894 4.8681 177.872 PRESSURE: 3766 -4025.22 18.1746 -6.0649 18.1746 -4074.04 49.8541 -6.0649 49.8541 -3427.69 GPRESSURE: 3766 -4038.77 17.9846 -4.88257 20.0522 -4078.34 52.4592 -7.11859 51.7045 -3434.03 ENERGY: 3766 3163.1778 4021.5980 5593.6431 12.1985 -109740.0366 4959.4815 0.0000 0.0000 0.0000 -91989.9376 0.0000 -91989.9376 -91989.9376 0.0000 -3842.3170 -3850.3811 373612.4489 -3842.3170 -3850.3811 LINE MINIMIZER BRACKET: DX 6.8697e-07 4.16795e-05 DU -0.000993 0.00423495 DUDX 2.02002 4.8681 177.872 PRESSURE: 3767 -4025.22 18.1741 -6.06619 18.1741 -4074.05 49.8546 -6.06619 49.8546 -3427.68 GPRESSURE: 3767 -4038.77 17.9843 -4.88366 20.0517 -4078.34 52.458 -7.12074 51.704 -3434.03 ENERGY: 3767 3163.1796 4021.5988 5593.6432 12.1985 -109740.0409 4959.4822 0.0000 0.0000 0.0000 -91989.9386 0.0000 -91989.9386 -91989.9386 0.0000 -3842.3181 -3850.3811 373612.4489 -3842.3181 -3850.3811 LINE MINIMIZER REDUCING GRADIENT FROM 3962.18 TO 3.96218 PRESSURE: 3768 -4031.59 20.4344 -6.4962 20.4344 -4079.17 50.3059 -6.4962 50.3059 -3429.27 GPRESSURE: 3768 -4041.46 19.4376 -5.41346 21.2499 -4079.77 52.0896 -8.76317 51.578 -3432.19 ENERGY: 3768 3164.6772 4021.2575 5593.6002 12.2040 -109743.1035 4960.0085 0.0000 0.0000 0.0000 -91991.3560 0.0000 -91991.3560 -91991.3560 0.0000 -3846.6754 -3851.1403 373612.4489 -3846.6754 -3851.1403 PRESSURE: 3769 -4038.72 22.7018 -6.87685 22.7018 -4085.08 50.7783 -6.87685 50.7783 -3431.72 GPRESSURE: 3769 -4044.06 20.8678 -5.8652 22.4333 -4081.14 51.7175 -10.3316 51.453 -3430.47 ENERGY: 3769 3166.8858 4021.1266 5593.5681 12.2264 -109746.1616 4960.6233 0.0000 0.0000 0.0000 -91991.7314 0.0000 -91991.7314 -91991.7314 0.0000 -3851.8392 -3851.8898 373612.4489 -3851.8392 -3851.8898 PRESSURE: 3770 -4055.47 27.2203 -7.7151 27.2203 -4099.42 51.8202 -7.7151 51.8202 -3438.91 GPRESSURE: 3770 -4049.16 23.6296 -6.77136 24.6847 -4083.94 51.0167 -13.483 51.2295 -3427.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3770 3173.4396 4021.4972 5593.5361 12.3220 -109752.2798 4962.1225 0.0000 0.0000 0.0000 -91989.3623 0.0000 -91989.3623 -91989.3623 0.0000 -3864.6000 -3853.3753 373612.4489 -3864.6000 -3853.3753 LINE MINIMIZER BRACKET: DX 0.000475945 0.000951891 DU -0.375441 2.36909 DUDX -1816.14 333.566 4652.81 PRESSURE: 3771 -4037.59 22.365 -6.79809 22.365 -4084.14 50.6989 -6.79809 50.6989 -3431.29 GPRESSURE: 3771 -4043.66 20.6602 -5.77794 22.2591 -4080.93 51.7636 -10.0767 51.4634 -3430.71 ENERGY: 3771 3166.5126 4021.1327 5593.5722 12.2220 -109745.6935 4960.5263 0.0000 0.0000 0.0000 -91991.7277 0.0000 -91991.7277 -91991.7277 0.0000 -3851.0065 -3851.7648 373612.4489 -3851.0065 -3851.7648 LINE MINIMIZER BRACKET: DX 7.07231e-05 0.000951891 DU -0.00372613 2.36909 DUDX 13.7529 333.566 4652.81 PRESSURE: 3772 -4038.72 22.7018 -6.87685 22.7018 -4085.08 50.7783 -6.87685 50.7783 -3431.72 GPRESSURE: 3772 -4044.06 20.8678 -5.8652 22.4333 -4081.14 51.7175 -10.3316 51.453 -3430.47 ENERGY: 3772 3166.8858 4021.1266 5593.5681 12.2264 -109746.1616 4960.6233 0.0000 0.0000 0.0000 -91991.7314 0.0000 -91991.7314 -91991.7314 0.0000 -3851.8392 -3851.8898 373612.4489 -3851.8392 -3851.8898 LINE MINIMIZER REDUCING GRADIENT FROM 4139.69 TO 4.13969 PRESSURE: 3773 -4039.01 24.8648 -5.24958 24.8648 -4085.58 50.9199 -5.24958 50.9199 -3439.28 GPRESSURE: 3773 -4041.11 22.4462 -4.64064 23.8368 -4079.53 50.5568 -10.1531 50.9645 -3433.48 ENERGY: 3773 3167.2613 4019.8715 5593.5018 12.2209 -109747.0995 4961.1950 0.0000 0.0000 0.0000 -91993.0491 0.0000 -91993.0491 -91993.0491 0.0000 -3854.6225 -3851.3728 373612.4489 -3854.6225 -3851.3728 PRESSURE: 3774 -4040.31 27.1466 -3.76661 27.1466 -4087.07 51.0699 -3.76661 51.0699 -3447.88 GPRESSURE: 3774 -4038.18 24.0987 -3.52065 25.3207 -4078.01 49.3893 -10.0835 50.4532 -3436.69 ENERGY: 3774 3168.2833 4018.8287 5593.4483 12.2311 -109748.1500 4961.8597 0.0000 0.0000 0.0000 -91993.4988 0.0000 -91993.4988 -91993.4988 0.0000 -3858.4191 -3850.9612 373612.4489 -3858.4191 -3850.9612 PRESSURE: 3775 -4045.91 31.7908 -0.852086 31.7908 -4092.83 51.4546 -0.852086 51.4546 -3467.43 GPRESSURE: 3775 -4032.42 27.382 -1.22623 28.2618 -4075.02 47.0882 -9.88342 49.4599 -3442.92 ENERGY: 3775 3172.2702 4017.3815 5593.3800 12.2989 -109750.2747 4963.4739 0.0000 0.0000 0.0000 -91991.4702 0.0000 -91991.4702 -91991.4702 0.0000 -3868.7237 -3850.1183 373612.4489 -3868.7237 -3850.1183 LINE MINIMIZER BRACKET: DX 0.000443941 0.000887882 DU -0.449667 2.02858 DUDX -1976.58 189.306 4543.47 PRESSURE: 3776 -4040.13 26.8982 -3.91945 26.8982 -4086.88 51.0495 -3.91945 51.0495 -3446.99 GPRESSURE: 3776 -4038.47 23.9133 -3.64036 25.1549 -4078.16 49.5008 -10.0966 50.5 -3436.38 ENERGY: 3776 3168.1520 4018.9234 5593.4531 12.2294 -109748.0467 4961.7890 0.0000 0.0000 0.0000 -91993.4998 0.0000 -91993.4998 -91993.4998 0.0000 -3858.0009 -3851.0050 373612.4489 -3858.0009 -3851.0050 LINE MINIMIZER BRACKET: DX 0.000399547 4.43941e-05 DU -0.450672 0.00100483 DUDX -1976.58 -27.5406 189.306 PRESSURE: 3777 -4040.18 26.9663 -3.88032 26.9663 -4086.94 51.0618 -3.88032 51.0618 -3447.23 GPRESSURE: 3777 -4038.39 23.9643 -3.60987 25.2002 -4078.12 49.4776 -10.0961 50.4938 -3436.47 ENERGY: 3777 3168.1874 4018.8972 5593.4518 12.2298 -109748.0759 4961.8083 0.0000 0.0000 0.0000 -91993.5013 0.0000 -91993.5013 -91993.5013 0.0000 -3858.1156 -3850.9939 373612.4489 -3858.1156 -3850.9939 LINE MINIMIZER BRACKET: DX 1.21838e-05 3.22103e-05 DU -0.00151629 0.00252112 DUDX -27.5406 32.0018 189.306 PRESSURE: 3778 -4040.17 26.96 -3.88554 26.96 -4086.93 51.0628 -3.88554 51.0628 -3447.21 GPRESSURE: 3778 -4038.4 23.9598 -3.61443 25.1961 -4078.13 49.4822 -10.0972 50.497 -3436.46 ENERGY: 3778 3168.1838 4018.8999 5593.4519 12.2298 -109748.0729 4961.8064 0.0000 0.0000 0.0000 -91993.5012 0.0000 -91993.5012 -91993.5012 0.0000 -3858.1039 -3850.9948 373612.4489 -3858.1039 -3850.9948 LINE MINIMIZER BRACKET: DX 1.24607e-06 3.22103e-05 DU -0.000101811 0.00252112 DUDX 25.887 32.0018 189.306 PRESSURE: 3779 -4040.18 26.9663 -3.88032 26.9663 -4086.94 51.0618 -3.88032 51.0618 -3447.23 GPRESSURE: 3779 -4038.39 23.9643 -3.60988 25.2002 -4078.12 49.4776 -10.0962 50.4938 -3436.47 ENERGY: 3779 3168.1874 4018.8972 5593.4518 12.2298 -109748.0759 4961.8083 0.0000 0.0000 0.0000 -91993.5013 0.0000 -91993.5013 -91993.5013 0.0000 -3858.1156 -3850.9939 373612.4489 -3858.1156 -3850.9939 LINE MINIMIZER REDUCING GRADIENT FROM 4321.63 TO 4.32163 PRESSURE: 3780 -4038.43 25.43 -3.54985 25.43 -4083.45 52.5484 -3.54985 52.5484 -3443.76 GPRESSURE: 3780 -4036.81 23.1945 -2.98793 24.4418 -4076.18 49.8393 -10.3462 51.6934 -3434.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3780 3167.3077 4016.8108 5593.3925 12.2020 -109746.8532 4962.2462 0.0000 0.0000 0.0000 -91994.8940 0.0000 -91994.8940 -91994.8940 0.0000 -3855.2109 -3849.3273 373612.4489 -3855.2109 -3849.3273 PRESSURE: 3781 -4037.66 24.0059 -3.23615 24.0059 -4080.97 54.0157 -3.23615 54.0157 -3441.1 GPRESSURE: 3781 -4035.24 22.5049 -2.34007 23.7693 -4074.39 50.1699 -10.5683 52.851 -3433.5 ENERGY: 3781 3167.1970 4014.9853 5593.3547 12.2107 -109745.6728 4962.7705 0.0000 0.0000 0.0000 -91995.1545 0.0000 -91995.1545 -91995.1545 0.0000 -3853.2427 -3847.7087 373612.4489 -3853.2427 -3847.7087 PRESSURE: 3782 -4038.79 21.1321 -2.6392 21.1321 -4078.49 56.9911 -2.6392 56.9911 -3438.42 GPRESSURE: 3782 -4031.89 21.0325 -0.918051 22.3173 -4070.65 50.8423 -10.9059 55.1727 -3430.6 ENERGY: 3782 3169.2867 4012.1189 5593.3434 12.3376 -109743.2306 4964.0837 0.0000 0.0000 0.0000 -91992.0602 0.0000 -91992.0602 -91992.0602 0.0000 -3851.8959 -3844.3837 373612.4489 -3851.8959 -3844.3837 LINE MINIMIZER BRACKET: DX 0.000450361 0.000900722 DU -0.260593 3.09431 DUDX -1762.38 800.754 5950.01 PRESSURE: 3783 -4037.81 24.4112 -3.28549 24.4112 -4081.6 53.5985 -3.28549 53.5985 -3441.79 GPRESSURE: 3783 -4035.72 22.6999 -2.49051 23.9586 -4074.91 50.0852 -10.4671 52.5235 -3433.93 ENERGY: 3783 3167.1499 4015.4882 5593.3635 12.2044 -109746.0235 4962.6094 0.0000 0.0000 0.0000 -91995.2081 0.0000 -91995.2081 -91995.2081 0.0000 -3853.7306 -3848.1869 373612.4489 -3853.7306 -3848.1869 LINE MINIMIZER BRACKET: DX 0.00031964 0.000130721 DU -0.314166 0.0535729 DUDX -1762.38 56.2248 800.754 PRESSURE: 3784 -4037.84 24.5066 -3.30921 24.5066 -4081.75 53.4884 -3.30921 53.4884 -3441.95 GPRESSURE: 3784 -4035.82 22.7434 -2.53848 24.0011 -4075.03 50.056 -10.4515 52.4356 -3434.02 ENERGY: 3784 3167.1482 4015.6146 5593.3659 12.2034 -109746.0971 4962.5711 0.0000 0.0000 0.0000 -91995.1940 0.0000 -91995.1940 -91995.1940 0.0000 -3853.8486 -3848.2906 373612.4489 -3853.8486 -3848.2906 LINE MINIMIZER BRACKET: DX 3.1964e-05 0.000130721 DU -0.0141674 0.0535729 DUDX -125.721 56.2248 800.754 PRESSURE: 3785 -4037.82 24.4176 -3.2888 24.4176 -4081.61 53.5931 -3.2888 53.5931 -3441.8 GPRESSURE: 3785 -4035.73 22.7012 -2.4958 23.9602 -4074.92 50.0868 -10.4664 52.52 -3433.94 ENERGY: 3785 3167.1495 4015.5008 5593.3637 12.2043 -109746.0322 4962.6055 0.0000 0.0000 0.0000 -91995.2083 0.0000 -91995.2083 -91995.2083 0.0000 -3853.7435 -3848.1988 373612.4489 -3853.7435 -3848.1988 LINE MINIMIZER BRACKET: DX 2.87676e-05 3.1964e-06 DU -0.0143229 0.000155471 DUDX -125.721 38.0129 56.2248 PRESSURE: 3786 -4037.82 24.4289 -3.28607 24.4289 -4081.62 53.5841 -3.28607 53.5841 -3441.82 GPRESSURE: 3786 -4035.74 22.7076 -2.49502 23.9669 -4074.93 50.0853 -10.4604 52.513 -3433.95 ENERGY: 3786 3167.1493 4015.5121 5593.3639 12.2042 -109746.0386 4962.6021 0.0000 0.0000 0.0000 -91995.2070 0.0000 -91995.2070 -91995.2070 0.0000 -3853.7538 -3848.2079 373612.4489 -3853.7538 -3848.2079 LINE MINIMIZER BRACKET: DX 2.87676e-06 3.1964e-06 DU -0.00132395 0.000155471 DUDX 21.6137 38.0129 56.2248 PRESSURE: 3787 -4037.82 24.4176 -3.2888 24.4176 -4081.61 53.5931 -3.2888 53.5931 -3441.8 GPRESSURE: 3787 -4035.73 22.7012 -2.49579 23.9602 -4074.92 50.0868 -10.4664 52.52 -3433.94 ENERGY: 3787 3167.1495 4015.5008 5593.3637 12.2043 -109746.0322 4962.6055 0.0000 0.0000 0.0000 -91995.2083 0.0000 -91995.2083 -91995.2083 0.0000 -3853.7435 -3848.1988 373612.4489 -3853.7435 -3848.1988 LINE MINIMIZER REDUCING GRADIENT FROM 3220.11 TO 3.22011 PRESSURE: 3788 -4037.81 21.828 -5.40406 21.828 -4080.65 54.1818 -5.40406 54.1818 -3433.24 GPRESSURE: 3788 -4037.08 20.5871 -3.10836 21.9871 -4075.6 51.1619 -11.8798 54.0048 -3430.19 ENERGY: 3788 3166.7281 4013.7417 5593.3594 12.1953 -109745.3514 4962.9152 0.0000 0.0000 0.0000 -91996.4117 0.0000 -91996.4117 -91996.4117 0.0000 -3850.5690 -3847.6260 373612.4489 -3850.5690 -3847.6260 PRESSURE: 3789 -4038.4 19.2381 -7.51425 19.2381 -4080.31 54.7671 -7.51425 54.7671 -3425.21 GPRESSURE: 3789 -4038.32 18.4618 -3.66804 19.995 -4076.27 52.2374 -13.2519 55.4762 -3426.33 ENERGY: 3789 3167.0122 4012.2188 5593.3712 12.2124 -109744.5678 4963.2823 0.0000 0.0000 0.0000 -91996.4710 0.0000 -91996.4710 -91996.4710 0.0000 -3847.9727 -3846.9723 373612.4489 -3847.9727 -3846.9723 PRESSURE: 3790 -4041.94 14.1181 -11.8742 14.1181 -4081.62 55.9064 -11.8742 55.9064 -3411.46 GPRESSURE: 3790 -4041.05 14.2194 -4.82153 16.0374 -4077.68 54.3551 -16.012 58.3959 -3419.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3790 3169.6988 4009.8816 5593.4429 12.3244 -109743.1704 4964.1915 0.0000 0.0000 0.0000 -91993.6311 0.0000 -91993.6311 -91993.6311 0.0000 -3845.0075 -3845.9323 373612.4489 -3845.0075 -3845.9323 LINE MINIMIZER BRACKET: DX 0.000516956 0.00103391 DU -0.0592659 2.83992 DUDX -1238.44 744.175 4717.83 PRESSURE: 3791 -4038.06 20.3758 -6.56571 20.3758 -4080.33 54.4926 -6.56571 54.4926 -3428.51 GPRESSURE: 3791 -4037.78 19.4013 -3.39389 20.8757 -4075.94 51.7512 -12.6287 54.8186 -3427.9 ENERGY: 3791 3166.8025 4012.8496 5593.3641 12.2018 -109744.8642 4963.1162 0.0000 0.0000 0.0000 -91996.5301 0.0000 -91996.5301 -91996.5301 0.0000 -3848.9689 -3847.2069 373612.4489 -3848.9689 -3847.2069 LINE MINIMIZER BRACKET: DX 0.000292982 0.000223974 DU -0.11837 0.0591045 DUDX -1238.44 -114.843 744.175 PRESSURE: 3792 -4038.09 20.1973 -6.72313 20.1973 -4080.29 54.5373 -6.72313 54.5373 -3428.02 GPRESSURE: 3792 -4037.86 19.2534 -3.45026 20.7365 -4075.95 51.8281 -12.7363 54.9221 -3427.68 ENERGY: 3792 3166.8258 4012.7511 5593.3650 12.2031 -109744.8098 4963.1406 0.0000 0.0000 0.0000 -91996.5242 0.0000 -91996.5242 -91996.5242 0.0000 -3848.7998 -3847.1618 373612.4489 -3848.7998 -3847.1618 LINE MINIMIZER BRACKET: DX 0.000292982 3.39577e-05 DU -0.11837 0.00586499 DUDX -1238.44 -114.843 15.2477 PRESSURE: 3793 -4038.07 20.3404 -6.59657 20.3404 -4080.34 54.5076 -6.59657 54.5076 -3428.42 GPRESSURE: 3793 -4037.8 19.3718 -3.40458 20.8481 -4075.95 51.772 -12.649 54.8458 -3427.86 ENERGY: 3793 3166.8069 4012.8298 5593.3643 12.2020 -109744.8589 4963.1210 0.0000 0.0000 0.0000 -91996.5348 0.0000 -91996.5348 -91996.5348 0.0000 -3848.9406 -3847.2034 373612.4489 -3848.9406 -3847.2034 LINE MINIMIZER BRACKET: DX 6.78093e-06 2.71768e-05 DU -0.00472393 0.0105889 DUDX -114.843 -88.8478 15.2477 PRESSURE: 3794 -4038.07 20.3286 -6.60809 20.3286 -4080.32 54.5077 -6.60809 54.5077 -3428.37 GPRESSURE: 3794 -4037.8 19.3624 -3.408 20.8392 -4075.94 51.7747 -12.6567 54.8506 -3427.84 ENERGY: 3794 3166.8087 4012.8219 5593.3643 12.2021 -109744.8504 4963.1230 0.0000 0.0000 0.0000 -91996.5303 0.0000 -91996.5303 -91996.5303 0.0000 -3848.9227 -3847.1955 373612.4489 -3848.9227 -3847.1955 LINE MINIMIZER BRACKET: DX 6.78093e-06 2.71768e-06 DU -0.00472393 0.00453043 DUDX -114.843 -88.8478 -78.3941 PRESSURE: 3795 -4038.07 20.3404 -6.59657 20.3404 -4080.34 54.5076 -6.59657 54.5076 -3428.42 GPRESSURE: 3795 -4037.8 19.3718 -3.40459 20.848 -4075.95 51.772 -12.649 54.8458 -3427.86 ENERGY: 3795 3166.8069 4012.8298 5593.3643 12.2020 -109744.8589 4963.1210 0.0000 0.0000 0.0000 -91996.5348 0.0000 -91996.5348 -91996.5348 0.0000 -3848.9406 -3847.2034 373612.4489 -3848.9406 -3847.2034 LINE MINIMIZER REDUCING GRADIENT FROM 3472.4 TO 3.4724 PRESSURE: 3796 -4036.63 20.3363 -7.30284 20.3363 -4079.62 53.1047 -7.30284 53.1047 -3430.88 GPRESSURE: 3796 -4034.79 18.52 -2.74467 20.17 -4074.2 50.6995 -12.6211 54.3318 -3429.11 ENERGY: 3796 3167.2211 4012.0631 5593.3830 12.2269 -109746.1731 4963.4478 0.0000 0.0000 0.0000 -91997.8311 0.0000 -91997.8311 -91997.8311 0.0000 -3849.0436 -3846.0330 373612.4489 -3849.0436 -3846.0330 PRESSURE: 3797 -4035.98 20.3459 -8.07564 20.3459 -4079.53 51.664 -8.07564 51.664 -3433.92 GPRESSURE: 3797 -4031.84 17.6749 -2.10115 19.5032 -4072.41 49.603 -12.6075 53.7907 -3430.28 ENERGY: 3797 3168.2572 4011.4787 5593.4122 12.2647 -109747.4664 4963.8329 0.0000 0.0000 0.0000 -91998.2208 0.0000 -91998.2208 -91998.2208 0.0000 -3849.8093 -3844.8476 373612.4489 -3849.8093 -3844.8476 PRESSURE: 3798 -4036.98 20.4094 -9.76829 20.4094 -4081.91 48.8249 -9.76829 48.8249 -3442.27 GPRESSURE: 3798 -4026.09 16.0012 -0.820627 18.1915 -4069.43 47.4951 -12.6007 52.7702 -3432.97 ENERGY: 3798 3172.1995 4010.8574 5593.5012 12.3789 -109750.3735 4964.7811 0.0000 0.0000 0.0000 -91996.6555 0.0000 -91996.6555 -91996.6555 0.0000 -3853.7227 -3842.8286 373612.4489 -3853.7227 -3842.8286 LINE MINIMIZER BRACKET: DX 0.000500781 0.00100156 DU -0.389779 1.56535 DUDX -1743.72 -12.3734 3467.02 PRESSURE: 3799 -4035.94 20.331 -8.2272 20.331 -4079.62 51.3885 -8.2272 51.3885 -3434.6 GPRESSURE: 3799 -4031.25 17.4861 -1.96274 19.3508 -4072.09 49.3998 -12.5987 53.6935 -3430.52 ENERGY: 3799 3168.5391 4011.3837 5593.4192 12.2738 -109747.7338 4963.9170 0.0000 0.0000 0.0000 -91998.2011 0.0000 -91998.2011 -91998.2011 0.0000 -3850.0535 -3844.6200 373612.4489 -3850.0535 -3844.6200 LINE MINIMIZER BRACKET: DX 0.000500781 0.000100156 DU -0.389779 0.0197383 DUDX -1743.72 -12.3734 334.493 PRESSURE: 3800 -4035.98 20.3359 -8.09532 20.3359 -4079.54 51.6305 -8.09532 51.6305 -3433.99 GPRESSURE: 3800 -4031.79 17.6476 -2.09167 19.4798 -4072.38 49.5771 -12.6112 53.7751 -3430.32 TIMING: 3800 CPU: 619.645, 0.16797/step Wall: 619.645, 0.16797/step, 0.00933169 hours remaining, 2588.078125 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 3168.2843 4011.4688 5593.4128 12.2656 -109747.4979 4963.8412 0.0000 0.0000 0.0000 -91998.2252 0.0000 -91998.2252 -91998.2252 0.0000 -3849.8374 -3844.8298 373612.4489 -3849.8374 -3844.8298 LINE MINIMIZER BRACKET: DX 1.00156e-05 9.01405e-05 DU -0.00434903 0.0240873 DUDX -12.3734 22.3198 334.493 PRESSURE: 3801 -4035.98 20.3361 -8.09342 20.3361 -4079.54 51.6344 -8.09342 51.6344 -3433.98 GPRESSURE: 3801 -4031.79 17.6495 -2.09263 19.4813 -4072.39 49.5802 -12.6109 53.7772 -3430.31 ENERGY: 3801 3168.2815 4011.4698 5593.4128 12.2655 -109747.4943 4963.8404 0.0000 0.0000 0.0000 -91998.2244 0.0000 -91998.2244 -91998.2244 0.0000 -3849.8341 -3844.8312 373612.4489 -3849.8341 -3844.8312 LINE MINIMIZER BRACKET: DX 1.00156e-06 9.01405e-05 DU -0.000834519 0.0240873 DUDX 18.8529 22.3198 334.493 PRESSURE: 3802 -4035.98 20.3359 -8.09532 20.3359 -4079.54 51.6305 -8.09532 51.6305 -3433.99 GPRESSURE: 3802 -4031.79 17.6476 -2.09167 19.4798 -4072.38 49.5771 -12.6112 53.7751 -3430.32 ENERGY: 3802 3168.2843 4011.4688 5593.4128 12.2656 -109747.4979 4963.8412 0.0000 0.0000 0.0000 -91998.2252 0.0000 -91998.2252 -91998.2252 0.0000 -3849.8374 -3844.8298 373612.4489 -3849.8374 -3844.8298 LINE MINIMIZER REDUCING GRADIENT FROM 4730.72 TO 4.73072 PRESSURE: 3803 -4038.84 20.3785 -7.2935 20.3785 -4081.62 50.9812 -7.2935 50.9812 -3437.31 GPRESSURE: 3803 -4030.2 17.273 -1.10861 19.1429 -4071.86 47.9789 -11.7588 53.2978 -3428.95 ENERGY: 3803 3169.2899 4011.7476 5593.3884 12.3111 -109750.9142 4964.2472 0.0000 0.0000 0.0000 -91999.9300 0.0000 -91999.9300 -91999.9300 0.0000 -3852.5907 -3843.6701 373612.4489 -3852.5907 -3843.6701 PRESSURE: 3804 -4042.69 20.452 -6.55251 20.452 -4084.62 50.3892 -6.55251 50.3892 -3441.53 GPRESSURE: 3804 -4028.6 16.9289 -0.116035 18.8373 -4071.35 46.4437 -10.8876 52.8724 -3427.58 ENERGY: 3804 3170.8324 4012.1938 5593.3727 12.3690 -109754.3513 4964.7353 0.0000 0.0000 0.0000 -92000.8482 0.0000 -92000.8482 -92000.8482 0.0000 -3856.2804 -3842.5115 373612.4489 -3856.2804 -3842.5115 PRESSURE: 3805 -4053.28 20.5518 -5.19857 20.5518 -4093.14 49.1639 -5.19857 49.1639 -3452.51 GPRESSURE: 3805 -4025.29 16.1916 1.98891 18.1756 -4070.15 43.3307 -9.04624 51.954 -3424.61 ENERGY: 3805 3175.5446 4013.5897 5593.3675 12.5218 -109761.1389 4965.9643 0.0000 0.0000 0.0000 -92000.1510 0.0000 -92000.1510 -92000.1510 0.0000 -3866.3101 -3840.0156 373612.4489 -3866.3101 -3840.0156 LINE MINIMIZER BRACKET: DX 0.000419971 0.000839942 DU -0.918163 0.697159 DUDX -2878.72 -1014.82 2765.06 PRESSURE: 3806 -4045.19 20.4448 -6.15131 20.4448 -4086.61 50.0328 -6.15131 50.0328 -3444.21 GPRESSURE: 3806 -4027.68 16.6929 0.463479 18.6183 -4071.03 45.5678 -10.3833 52.603 -3426.79 ENERGY: 3806 3171.9111 4012.5107 5593.3678 12.4060 -109756.2147 4965.0395 0.0000 0.0000 0.0000 -92000.9797 0.0000 -92000.9797 -92000.9797 0.0000 -3858.6714 -3841.8320 373612.4489 -3858.6714 -3841.8320 LINE MINIMIZER BRACKET: DX 0.000231022 0.000608921 DU -0.131509 0.828668 DUDX -1014.82 17.2899 2765.06 PRESSURE: 3807 -4044.91 20.4374 -6.18334 20.4374 -4086.41 50.0658 -6.18334 50.0658 -3443.93 GPRESSURE: 3807 -4027.75 16.7086 0.412216 18.6314 -4071.07 45.6529 -10.4269 52.6289 -3426.87 ENERGY: 3807 3171.7958 4012.4767 5593.3681 12.4022 -109756.0231 4965.0079 0.0000 0.0000 0.0000 -92000.9724 0.0000 -92000.9724 -92000.9724 0.0000 -3858.4145 -3841.8949 373612.4489 -3858.4145 -3841.8949 LINE MINIMIZER BRACKET: DX 2.31022e-05 0.000608921 DU -0.00729145 0.828668 DUDX -86.1825 17.2899 2765.06 PRESSURE: 3808 -4045.17 20.4468 -6.15363 20.4468 -4086.59 50.0337 -6.15363 50.0337 -3444.19 GPRESSURE: 3808 -4027.69 16.6971 0.459367 18.6228 -4071.04 45.574 -10.3868 52.6034 -3426.8 ENERGY: 3808 3171.8995 4012.5073 5593.3678 12.4056 -109756.2000 4965.0363 0.0000 0.0000 0.0000 -92000.9835 0.0000 -92000.9835 -92000.9835 0.0000 -3858.6502 -3841.8428 373612.4489 -3858.6502 -3841.8428 LINE MINIMIZER BRACKET: DX 2.07919e-05 2.31022e-06 DU -0.0111228 0.00383132 DUDX -86.1825 6.95732 17.2899 PRESSURE: 3809 -4045.14 20.4464 -6.15261 20.4464 -4086.58 50.0364 -6.15261 50.0364 -3444.16 GPRESSURE: 3809 -4027.69 16.6989 0.458574 18.624 -4071.04 45.5816 -10.3868 52.6055 -3426.81 ENERGY: 3809 3171.8891 4012.5042 5593.3678 12.4053 -109756.1804 4965.0334 0.0000 0.0000 0.0000 -92000.9806 0.0000 -92000.9806 -92000.9806 0.0000 -3858.6245 -3841.8458 373612.4489 -3858.6245 -3841.8458 LINE MINIMIZER BRACKET: DX 2.07919e-06 2.31022e-06 DU -0.00292981 0.00383132 DUDX -2.38734 6.95732 17.2899 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5563.43 TO 5.56343 PRESSURE: 3810 -4022.01 10.5267 -13.6125 10.5267 -4075.8 62.2974 -13.6125 62.2974 -3314.54 GPRESSURE: 3810 -4078.09 20.3361 -21.0657 20.7964 -4116.73 66.5246 -23.2516 68.8948 -3382.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3810 3193.5234 4021.5063 5593.0799 12.6437 -109742.9879 4963.6640 0.0000 0.0000 0.0000 -91958.5706 0.0000 -91958.5706 -91958.5706 0.0000 -3804.1168 -3859.1903 373612.4489 -3804.1168 -3859.1903 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 42.41 DUDX -5563.43 -5563.43 26278.5 PRESSURE: 3811 -4039.98 18.4966 -7.48243 18.4966 -4083.38 52.1301 -7.48243 52.1301 -3420.15 GPRESSURE: 3811 -4036 17.1051 -3.27724 18.7743 -4078.34 49.2444 -12.6127 55.4597 -3418.38 ENERGY: 3811 3168.5072 4012.1215 5593.2574 12.3587 -109753.8818 4964.6576 0.0000 0.0000 0.0000 -92002.9795 0.0000 -92002.9795 -92002.9795 0.0000 -3847.8396 -3844.2375 373612.4489 -3847.8396 -3844.2375 LINE MINIMIZER BRACKET: DX 0.000715812 0.00338019 DU -1.9989 44.4089 DUDX -5563.43 6.45132 26278.5 PRESSURE: 3812 -4040.47 18.6838 -7.35966 18.6838 -4083.68 51.9189 -7.35966 51.9189 -3422.53 GPRESSURE: 3812 -4035.15 17.0566 -2.91347 18.7516 -4077.6 48.8777 -12.3991 55.1736 -3419.21 ENERGY: 3812 3168.7090 4012.1222 5593.2673 12.3616 -109754.1127 4964.6926 0.0000 0.0000 0.0000 -92002.9599 0.0000 -92002.9599 -92002.9599 0.0000 -3848.8950 -3843.9870 373612.4489 -3848.8950 -3843.9870 LINE MINIMIZER BRACKET: DX 7.15812e-05 0.00338019 DU -0.0195669 44.4089 DUDX -550.456 6.45132 26278.5 PRESSURE: 3813 -4040.03 18.5157 -7.46908 18.5157 -4083.42 52.1054 -7.46908 52.1054 -3420.39 GPRESSURE: 3813 -4035.91 17.1008 -3.23974 18.7727 -4078.26 49.2042 -12.5901 55.4275 -3418.47 ENERGY: 3813 3168.5260 4012.1212 5593.2584 12.3589 -109753.9076 4964.6611 0.0000 0.0000 0.0000 -92002.9820 0.0000 -92002.9820 -92002.9820 0.0000 -3847.9476 -3844.2151 373612.4489 -3847.9476 -3844.2151 LINE MINIMIZER BRACKET: DX 6.44231e-05 7.15812e-06 DU -0.022078 0.00251109 DUDX -550.456 -49.2386 6.45132 PRESSURE: 3814 -4040.03 18.5138 -7.4704 18.5138 -4083.41 52.1075 -7.4704 52.1075 -3420.37 GPRESSURE: 3814 -4035.92 17.1012 -3.24349 18.7729 -4078.27 49.2078 -12.5923 55.4303 -3418.46 ENERGY: 3814 3168.5241 4012.1212 5593.2583 12.3589 -109753.9053 4964.6608 0.0000 0.0000 0.0000 -92002.9820 0.0000 -92002.9820 -92002.9820 0.0000 -3847.9371 -3844.2176 373612.4489 -3847.9371 -3844.2176 LINE MINIMIZER BRACKET: DX 7.15812e-07 6.44231e-06 DU -6.63189e-07 0.00251175 DUDX -49.2386 -43.6698 6.45132 LINE MINIMIZER REDUCING GRADIENT FROM 3932.3 TO 3.9323 PRESSURE: 3815 -4028.99 21.547 -5.69604 21.547 -4075.34 51.5202 -5.69604 51.5202 -3423.02 GPRESSURE: 3815 -4032.69 19.6524 -3.62233 21.3875 -4076.55 48.802 -11.4155 54.5296 -3424.99 ENERGY: 3815 3165.9754 4012.9203 5593.2203 12.3596 -109753.7531 4964.5286 0.0000 0.0000 0.0000 -92004.7489 0.0000 -92004.7489 -92004.7489 0.0000 -3842.4495 -3844.7409 373612.4489 -3842.4495 -3844.7409 PRESSURE: 3816 -4018.13 24.5864 -3.9409 24.5864 -4067.43 50.9696 -3.9409 50.9696 -3425.85 GPRESSURE: 3816 -4029.48 22.2044 -4.02272 24.002 -4074.85 48.4313 -10.2611 53.6654 -3431.55 ENERGY: 3816 3164.0973 4014.0356 5593.1999 12.3863 -109753.5724 4964.4315 0.0000 0.0000 0.0000 -92005.4217 0.0000 -92005.4217 -92005.4217 0.0000 -3837.1362 -3845.2936 373612.4489 -3837.1362 -3845.2936 PRESSURE: 3817 -3997.11 30.7625 -0.390848 30.7625 -4052.28 49.9046 -0.390848 49.9046 -3432.15 GPRESSURE: 3817 -4023.31 27.3992 -4.79149 29.3183 -4071.7 47.7166 -7.91411 51.969 -3444.91 ENERGY: 3817 3162.3539 4017.2142 5593.2123 12.5176 -109753.2699 4964.3425 0.0000 0.0000 0.0000 -92003.6294 0.0000 -92003.6294 -92003.6294 0.0000 -3827.1824 -3846.6425 373612.4489 -3827.1824 -3846.6425 LINE MINIMIZER BRACKET: DX 0.000580197 0.00116039 DU -0.672766 1.79227 DUDX -2098.06 -263.671 3405.8 PRESSURE: 3818 -4015.99 25.1933 -3.58435 25.1933 -4065.88 50.8683 -3.58435 50.8683 -3426.45 GPRESSURE: 3818 -4028.85 22.7137 -4.09744 24.524 -4074.53 48.3653 -10.0244 53.5007 -3432.88 ENERGY: 3818 3163.8021 4014.2966 5593.1980 12.3948 -109753.5449 4964.4163 0.0000 0.0000 0.0000 -92005.4370 0.0000 -92005.4370 -92005.4370 0.0000 -3836.1069 -3845.4200 373612.4489 -3836.1069 -3845.4200 LINE MINIMIZER BRACKET: DX 0.000116039 0.00104435 DU -0.015342 1.80761 DUDX -263.671 103.227 3405.8 PRESSURE: 3819 -4016.45 25.0591 -3.67018 25.0591 -4066.22 50.8917 -3.67018 50.8917 -3426.32 GPRESSURE: 3819 -4028.99 22.6011 -4.08845 24.4084 -4074.6 48.3811 -10.084 53.5384 -3432.59 ENERGY: 3819 3163.8646 4014.2383 5593.1984 12.3929 -109753.5512 4964.4195 0.0000 0.0000 0.0000 -92005.4376 0.0000 -92005.4376 -92005.4376 0.0000 -3836.3321 -3845.3925 373612.4489 -3836.3321 -3845.3925 LINE MINIMIZER BRACKET: DX 9.06011e-05 2.54383e-05 DU -0.0159146 0.000572618 DUDX -263.671 22.7942 103.227 PRESSURE: 3820 -4016.62 25.0095 -3.69533 25.0095 -4066.35 50.9005 -3.69533 50.9005 -3426.27 GPRESSURE: 3820 -4029.03 22.5588 -4.08007 24.3653 -4074.63 48.387 -10.0998 53.5522 -3432.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3820 3163.8871 4014.2177 5593.1985 12.3922 -109753.5538 4964.4207 0.0000 0.0000 0.0000 -92005.4377 0.0000 -92005.4377 -92005.4377 0.0000 -3836.4129 -3845.3831 373612.4489 -3836.4129 -3845.3831 LINE MINIMIZER BRACKET: DX 8.1541e-05 9.06011e-06 DU -0.0160065 9.18148e-05 DUDX -263.671 -5.86189 22.7942 PRESSURE: 3821 -4016.59 25.0183 -3.69025 25.0183 -4066.33 50.899 -3.69025 50.899 -3426.28 GPRESSURE: 3821 -4029.02 22.5662 -4.08118 24.3729 -4074.62 48.386 -10.0964 53.5498 -3432.51 ENERGY: 3821 3163.8829 4014.2214 5593.1985 12.3923 -109753.5535 4964.4205 0.0000 0.0000 0.0000 -92005.4378 0.0000 -92005.4378 -92005.4378 0.0000 -3836.3982 -3845.3849 373612.4489 -3836.3982 -3845.3849 LINE MINIMIZER BRACKET: DX 1.6601e-06 7.40001e-06 DU -0.000150728 0.000242542 DUDX -5.86189 -0.612688 22.7942 LINE MINIMIZER REDUCING GRADIENT FROM 4675.02 TO 4.67502 PRESSURE: 3822 -4021.86 25.1242 -4.39682 25.1242 -4072.1 51.8018 -4.39682 51.8018 -3429.44 GPRESSURE: 3822 -4032.22 22.5581 -5.36324 24.4492 -4078.64 49.2786 -10.1355 54.18 -3433.31 ENERGY: 3822 3164.2014 4016.4714 5593.2127 12.3712 -109757.8680 4964.4836 0.0000 0.0000 0.0000 -92007.1276 0.0000 -92007.1276 -92007.1276 0.0000 -3841.1357 -3848.0540 373612.4489 -3841.1357 -3848.0540 PRESSURE: 3823 -4027.3 25.1965 -5.09985 25.1965 -4078.03 52.7366 -5.09985 52.7366 -3432.85 GPRESSURE: 3823 -4035.41 22.5182 -6.64563 24.4929 -4082.64 50.2014 -10.1742 54.8405 -3434.18 ENERGY: 3823 3164.9871 4018.9397 5593.2370 12.3592 -109762.1934 4964.5920 0.0000 0.0000 0.0000 -92008.0785 0.0000 -92008.0785 -92008.0785 0.0000 -3846.0613 -3850.7426 373612.4489 -3846.0613 -3850.7426 PRESSURE: 3824 -4038.72 25.3481 -6.49337 25.3481 -4090.45 54.5883 -6.49337 54.5883 -3440.02 GPRESSURE: 3824 -4041.79 22.45 -9.20949 24.5934 -4090.74 52.0065 -10.2568 56.1167 -3435.77 ENERGY: 3824 3167.9599 4024.5316 5593.3155 12.3620 -109770.8001 4964.9443 0.0000 0.0000 0.0000 -92007.6870 0.0000 -92007.6870 -92007.6870 0.0000 -3856.3978 -3856.0996 373612.4489 -3856.3978 -3856.0996 LINE MINIMIZER BRACKET: DX 0.000438496 0.000876991 DU -0.950883 0.391502 DUDX -2966.62 -1258.14 2159.13 PRESSURE: 3825 -4031.44 25.2404 -5.61207 25.2404 -4082.57 53.428 -5.61207 53.428 -3435.43 GPRESSURE: 3825 -4037.77 22.4797 -7.58826 24.5174 -4085.66 50.8778 -10.2014 55.3235 -3434.78 ENERGY: 3825 3165.8666 4020.9017 5593.2613 12.3560 -109765.3909 4964.7010 0.0000 0.0000 0.0000 -92008.3043 0.0000 -92008.3043 -92008.3043 0.0000 -3849.8155 -3852.7375 373612.4489 -3849.8155 -3852.7375 LINE MINIMIZER BRACKET: DX 0.000323655 0.000553336 DU -0.225805 0.617307 DUDX -1258.14 2.93126 2159.13 LINE MINIMIZER REDUCING GRADIENT FROM 4641.07 TO 4.64107 PRESSURE: 3826 -4031.6 24.4113 -6.54505 24.4113 -4081.46 52.833 -6.54505 52.833 -3435.64 GPRESSURE: 3826 -4036.65 21.9019 -8.28426 24.3121 -4081.9 50.9378 -10.3805 54.838 -3433.14 ENERGY: 3826 3166.4210 4021.9600 5593.2607 12.2949 -109768.5455 4964.6904 0.0000 0.0000 0.0000 -92009.9184 0.0000 -92009.9184 -92009.9184 0.0000 -3849.5660 -3850.5654 373612.4489 -3849.5660 -3850.5654 PRESSURE: 3827 -4031.95 23.5487 -7.47077 23.5487 -4080.51 52.233 -7.47077 52.233 -3436.05 GPRESSURE: 3827 -4035.55 21.2905 -8.9722 24.0763 -4078.14 50.9912 -10.5493 54.3425 -3431.53 ENERGY: 3827 3167.3747 4023.1684 5593.2672 12.2416 -109771.7108 4964.7244 0.0000 0.0000 0.0000 -92010.9346 0.0000 -92010.9346 -92010.9346 0.0000 -3849.5021 -3848.4091 373612.4489 -3849.5021 -3848.4091 PRESSURE: 3828 -4033.14 21.7833 -9.31042 21.7833 -4079.14 51.1555 -9.31042 51.1555 -3437.41 GPRESSURE: 3828 -4033.35 20.0329 -10.3296 23.5703 -4070.63 51.2055 -10.8723 53.4651 -3428.35 ENERGY: 3828 3170.4816 4026.0349 5593.3008 12.1581 -109778.0413 4964.9262 0.0000 0.0000 0.0000 -92011.1397 0.0000 -92011.1397 -92011.1397 0.0000 -3849.8981 -3844.1105 373612.4489 -3849.8981 -3844.1105 PRESSURE: 3829 -4037.69 18.2029 -13.1002 18.2029 -4078.7 48.9866 -13.1002 48.9866 -3442.17 GPRESSURE: 3829 -4029.02 17.4888 -13.1308 22.5225 -4055.86 51.5958 -11.5936 51.6523 -3422.03 ENERGY: 3829 3181.5051 4033.5648 5593.4507 12.0833 -109790.7634 4965.8618 0.0000 0.0000 0.0000 -92004.2978 0.0000 -92004.2978 -92004.2978 0.0000 -3852.8528 -3835.6389 373612.4489 -3852.8528 -3835.6389 LINE MINIMIZER BRACKET: DX 0.000834474 0.00166895 DU -0.20517 6.84191 DUDX -1728.58 1185.77 7021.41 PRESSURE: 3830 -4032.55 22.5284 -8.54532 22.5284 -4079.6 51.5729 -8.54532 51.5729 -3436.73 GPRESSURE: 3830 -4034.24 20.5691 -9.76564 23.7936 -4073.72 51.0895 -10.7376 53.804 -3429.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3830 3169.0008 4024.7751 5593.2835 12.1889 -109775.3995 4964.8210 0.0000 0.0000 0.0000 -92011.3302 0.0000 -92011.3302 -92011.3302 0.0000 -3849.6284 -3845.8665 373612.4489 -3849.6284 -3845.8665 LINE MINIMIZER BRACKET: DX 0.000488893 0.000345582 DU -0.395592 0.190423 DUDX -1728.58 -21.3586 1185.77 PRESSURE: 3831 -4032.59 22.4572 -8.62361 22.4572 -4079.56 51.5301 -8.62361 51.5301 -3436.79 GPRESSURE: 3831 -4034.14 20.5181 -9.82453 23.7741 -4073.42 51.1004 -10.7528 53.769 -3429.5 ENERGY: 3831 3169.1365 4024.8965 5593.2850 12.1856 -109775.6593 4964.8302 0.0000 0.0000 0.0000 -92011.3255 0.0000 -92011.3255 -92011.3255 0.0000 -3849.6454 -3845.6862 373612.4489 -3849.6454 -3845.6862 LINE MINIMIZER BRACKET: DX 0.000488893 3.45582e-05 DU -0.395592 0.0046577 DUDX -1728.58 -21.3586 99.3379 PRESSURE: 3832 -4032.55 22.5241 -8.5549 22.5241 -4079.6 51.5668 -8.5549 51.5668 -3436.74 GPRESSURE: 3832 -4034.23 20.5668 -9.77322 23.7945 -4073.69 51.0887 -10.7409 53.7986 -3429.62 ENERGY: 3832 3169.0143 4024.7872 5593.2837 12.1886 -109775.4264 4964.8219 0.0000 0.0000 0.0000 -92011.3308 0.0000 -92011.3308 -92011.3308 0.0000 -3849.6309 -3845.8493 373612.4489 -3849.6309 -3845.8493 LINE MINIMIZER BRACKET: DX 3.45582e-06 3.11023e-05 DU -0.000619156 0.00527685 DUDX -21.3586 -9.28838 99.3379 PRESSURE: 3833 -4032.55 22.5212 -8.56197 22.5212 -4079.59 51.5626 -8.56197 51.5626 -3436.74 GPRESSURE: 3833 -4034.22 20.5657 -9.77849 23.7962 -4073.66 51.0894 -10.7423 53.7952 -3429.61 ENERGY: 3833 3169.0264 4024.7981 5593.2838 12.1883 -109775.4477 4964.8227 0.0000 0.0000 0.0000 -92011.3284 0.0000 -92011.3284 -92011.3284 0.0000 -3849.6303 -3845.8310 373612.4489 -3849.6303 -3845.8310 LINE MINIMIZER BRACKET: DX 3.45582e-06 3.11023e-06 DU -0.000619156 0.00236751 DUDX -21.3586 -9.28838 1.57653 LINE MINIMIZER REDUCING GRADIENT FROM 6682.49 TO 6.68249 PRESSURE: 3834 -4030.73 18.6035 -8.90574 18.6035 -4085.5 51.0465 -8.90574 51.0465 -3441.09 GPRESSURE: 3834 -4037.93 17.3957 -9.52994 21.5131 -4083.27 52.4763 -9.73055 54.3141 -3437.24 ENERGY: 3834 3166.7722 4025.0908 5593.2577 12.1696 -109776.9759 4965.2271 0.0000 0.0000 0.0000 -92014.4585 0.0000 -92014.4585 -92014.4585 0.0000 -3852.4372 -3852.8123 373612.4489 -3852.4372 -3852.8123 PRESSURE: 3835 -4029.68 14.6716 -9.19314 14.6716 -4092.27 50.5717 -9.19314 50.5717 -3446.17 GPRESSURE: 3835 -4041.5 14.2132 -9.2221 19.2117 -4092.81 53.8777 -8.65501 54.8498 -3444.71 ENERGY: 3835 3166.3258 4025.8887 5593.2620 12.2074 -109778.4081 4965.8826 0.0000 0.0000 0.0000 -92014.8416 0.0000 -92014.8416 -92014.8416 0.0000 -3856.0383 -3859.6731 373612.4489 -3856.0383 -3859.6731 PRESSURE: 3836 -4030.26 6.96608 -9.69507 6.96608 -4108.6 49.769 -9.69507 49.769 -3458.97 GPRESSURE: 3836 -4048.59 7.98961 -8.5175 14.7749 -4111.91 56.7436 -6.42761 55.9754 -3459.58 ENERGY: 3836 3170.8509 4029.0023 5593.3620 12.4523 -109781.2905 4967.9429 0.0000 0.0000 0.0000 -92007.6802 0.0000 -92007.6802 -92007.6802 0.0000 -3865.9429 -3873.3577 373612.4489 -3865.9429 -3873.3577 LINE MINIMIZER BRACKET: DX 0.000657985 0.00131597 DU -0.383111 7.16138 DUDX -2652.15 1374.51 9423.59 PRESSURE: 3837 -4029.95 16.0439 -9.08566 16.0439 -4089.77 50.7222 -9.08566 50.7222 -3444.25 GPRESSURE: 3837 -4040.25 15.3221 -9.32496 20.0123 -4089.44 53.3723 -9.02706 54.6466 -3442.06 ENERGY: 3837 3166.2767 4025.5509 5593.2570 12.1877 -109777.8913 4965.6238 0.0000 0.0000 0.0000 -92014.9952 0.0000 -92014.9952 -92014.9952 0.0000 -3854.6574 -3857.2505 373612.4489 -3854.6574 -3857.2505 LINE MINIMIZER BRACKET: DX 0.000426886 0.000231098 DU -0.536701 0.15359 DUDX -2652.15 -39.3825 1374.51 PRESSURE: 3838 -4029.9 15.9092 -9.09423 15.9092 -4090 50.7082 -9.09423 50.7082 -3444.42 GPRESSURE: 3838 -4040.36 15.2128 -9.31216 19.9347 -4089.76 53.4241 -8.98832 54.6691 -3442.31 ENERGY: 3838 3166.2716 4025.5819 5593.2574 12.1894 -109777.9270 4965.6483 0.0000 0.0000 0.0000 -92014.9784 0.0000 -92014.9784 -92014.9784 0.0000 -3854.7739 -3857.4762 373612.4489 -3854.7739 -3857.4762 LINE MINIMIZER BRACKET: DX 0.000426886 2.31098e-05 DU -0.536701 0.0167112 DUDX -2652.15 -39.3825 102.009 PRESSURE: 3839 -4029.95 16.03 -9.08703 16.03 -4089.8 50.7213 -9.08703 50.7213 -3444.27 GPRESSURE: 3839 -4040.26 15.3108 -9.3242 20.0042 -4089.48 53.3779 -9.0237 54.6494 -3442.09 ENERGY: 3839 3166.2761 4025.5540 5593.2571 12.1879 -109777.8959 4965.6262 0.0000 0.0000 0.0000 -92014.9946 0.0000 -92014.9946 -92014.9946 0.0000 -3854.6700 -3857.2741 373612.4489 -3854.6700 -3857.2741 LINE MINIMIZER BRACKET: DX 0.000426886 2.31098e-06 DU -0.536701 0.000513038 DUDX -2652.15 -39.3825 -25.2398 PRESSURE: 3840 -4029.95 16.0439 -9.08566 16.0439 -4089.77 50.7222 -9.08566 50.7222 -3444.25 GPRESSURE: 3840 -4040.25 15.3221 -9.32495 20.0123 -4089.44 53.3723 -9.02706 54.6466 -3442.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3840 3166.2767 4025.5509 5593.2570 12.1877 -109777.8914 4965.6238 0.0000 0.0000 0.0000 -92014.9952 0.0000 -92014.9952 -92014.9952 0.0000 -3854.6574 -3857.2505 373612.4489 -3854.6574 -3857.2505 LINE MINIMIZER REDUCING GRADIENT FROM 6837.47 TO 6.83747 PRESSURE: 3841 -4020.34 19.6912 -8.96749 19.6912 -4070.01 48.4892 -8.96749 48.4892 -3424.01 GPRESSURE: 3841 -4036.31 18.7235 -9.14821 22.1896 -4077.88 51.6516 -7.91671 52.2492 -3430.76 ENERGY: 3841 3163.1060 4022.8052 5593.1775 12.2095 -109775.0739 4965.7515 0.0000 0.0000 0.0000 -92018.0243 0.0000 -92018.0243 -92018.0243 0.0000 -3838.1228 -3848.3148 373612.4489 -3838.1228 -3848.3148 PRESSURE: 3842 -4011.67 23.3271 -8.74265 23.3271 -4051.26 46.3777 -8.74265 46.3777 -3404.79 GPRESSURE: 3842 -4032.36 22.1331 -8.86568 24.38 -4066.35 49.9993 -6.70394 49.9072 -3419.52 ENERGY: 3842 3161.6970 4020.7042 5593.1189 12.2580 -109772.3227 4966.1224 0.0000 0.0000 0.0000 -92018.4223 0.0000 -92018.4223 -92018.4223 0.0000 -3822.5743 -3839.4101 373612.4489 -3822.5743 -3839.4101 PRESSURE: 3843 -3997.21 30.4822 -8.42059 30.4822 -4016.51 42.4073 -8.42059 42.4073 -3369.15 GPRESSURE: 3843 -4024.53 28.9038 -8.43413 28.7182 -4043.18 46.8009 -4.39454 45.3096 -3396.95 ENERGY: 3843 3164.1485 4018.4455 5593.0642 12.4348 -109766.8756 4967.5893 0.0000 0.0000 0.0000 -92011.1933 0.0000 -92011.1933 -92011.1933 0.0000 -3794.2903 -3821.5528 373612.4489 -3794.2903 -3821.5528 LINE MINIMIZER BRACKET: DX 0.000648617 0.00129723 DU -0.398057 7.22904 DUDX -2687.08 1457.88 9738.99 PRESSURE: 3844 -4014.62 22.0461 -8.83974 22.0461 -4057.77 47.1276 -8.83974 47.1276 -3411.46 GPRESSURE: 3844 -4033.76 20.9295 -8.98343 23.6054 -4070.42 50.5932 -7.1484 50.7457 -3423.48 ENERGY: 3844 3161.9921 4021.3698 5593.1371 12.2379 -109773.2973 4965.9642 0.0000 0.0000 0.0000 -92018.5961 0.0000 -92018.5961 -92018.5961 0.0000 -3827.9475 -3842.5555 373612.4489 -3827.9475 -3842.5555 LINE MINIMIZER BRACKET: DX 0.000420384 0.000228233 DU -0.571867 0.17381 DUDX -2687.08 -0.042135 1457.88 LINE MINIMIZER REDUCING GRADIENT FROM 5552.94 TO 5.55294 PRESSURE: 3845 -4025.1 20.2037 -8.56743 20.2037 -4068.02 48.3177 -8.56743 48.3177 -3417.48 GPRESSURE: 3845 -4035.99 18.6379 -8.25566 20.831 -4076.49 50.433 -6.33229 50.1449 -3425.09 ENERGY: 3845 3164.3512 4018.5466 5593.1202 12.2755 -109776.4093 4966.9376 0.0000 0.0000 0.0000 -92021.1782 0.0000 -92021.1782 -92021.1782 0.0000 -3836.8695 -3845.8528 373612.4489 -3836.8695 -3845.8528 PRESSURE: 3846 -4036.41 18.3517 -8.37881 18.3517 -4079 49.5613 -8.37881 49.5613 -3424.29 GPRESSURE: 3846 -4038.28 16.3395 -7.60732 18.0604 -4082.55 50.2845 -5.59355 49.564 -3426.73 ENERGY: 3846 3168.2260 4016.3329 5593.1306 12.3540 -109779.5628 4968.0832 0.0000 0.0000 0.0000 -92021.4362 0.0000 -92021.4362 -92021.4362 0.0000 -3846.5641 -3849.1856 373612.4489 -3846.5641 -3849.1856 PRESSURE: 3847 -4061.29 14.7647 -8.00507 14.7647 -4103.25 52.1325 -8.00507 52.1325 -3440.05 GPRESSURE: 3847 -4042.86 11.8781 -6.29859 12.6539 -4094.77 49.9588 -4.10082 48.3937 -3429.96 ENERGY: 3847 3180.5365 4013.7305 5593.2327 12.6345 -109785.9191 4970.8880 0.0000 0.0000 0.0000 -92014.8969 0.0000 -92014.8969 -92014.8969 0.0000 -3868.1962 -3855.8666 373612.4489 -3868.1962 -3855.8666 LINE MINIMIZER BRACKET: DX 0.000678283 0.00135657 DU -0.257916 6.53925 DUDX -2080.82 1393.74 8353.37 PRESSURE: 3848 -4031.85 19.081 -8.46625 19.081 -4074.61 49.0564 -8.46625 49.0564 -3421.55 GPRESSURE: 3848 -4037.35 17.2448 -7.87711 19.1492 -4080.18 50.3311 -5.89702 49.7799 -3426.11 ENERGY: 3848 3166.5229 4017.1298 5593.1232 12.3182 -109778.3260 4967.6127 0.0000 0.0000 0.0000 -92021.6190 0.0000 -92021.6190 -92021.6190 0.0000 -3842.6708 -3847.8793 373612.4489 -3842.6708 -3847.8793 LINE MINIMIZER BRACKET: DX 0.000411835 0.000266448 DU -0.440802 0.182886 DUDX -2080.82 28.5033 1393.74 PRESSURE: 3849 -4031.16 19.1853 -8.47812 19.1853 -4073.94 48.9826 -8.47812 48.9826 -3421.13 GPRESSURE: 3849 -4037.22 17.3761 -7.91627 19.3093 -4079.81 50.3429 -5.94228 49.817 -3426.01 ENERGY: 3849 3166.2806 4017.2614 5593.1225 12.3133 -109778.1357 4967.5423 0.0000 0.0000 0.0000 -92021.6156 0.0000 -92021.6156 -92021.6156 0.0000 -3842.0800 -3847.6783 373612.4489 -3842.0800 -3847.6783 LINE MINIMIZER BRACKET: DX 4.11835e-05 0.000266448 DU -0.00345846 0.182886 DUDX -182.493 28.5033 1393.74 PRESSURE: 3850 -4031.76 19.0959 -8.46925 19.0959 -4074.52 49.0465 -8.46925 49.0465 -3421.5 GPRESSURE: 3850 -4037.33 17.2631 -7.88378 19.171 -4080.13 50.3323 -5.90413 49.7839 -3426.1 TIMING: 3850 CPU: 627.684, 0.160776/step Wall: 627.684, 0.160776/step, 0.006699 hours remaining, 2587.898438 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 3166.4919 4017.1464 5593.1231 12.3176 -109778.3009 4967.6037 0.0000 0.0000 0.0000 -92021.6181 0.0000 -92021.6181 -92021.6181 0.0000 -3842.5948 -3847.8529 373612.4489 -3842.5948 -3847.8529 LINE MINIMIZER BRACKET: DX 5.21811e-06 0.000266448 DU -0.000921452 0.182886 DUDX 1.76999 28.5033 1393.74 PRESSURE: 3851 -4031.85 19.081 -8.46625 19.081 -4074.61 49.0564 -8.46625 49.0564 -3421.55 GPRESSURE: 3851 -4037.35 17.2448 -7.87711 19.1492 -4080.18 50.3311 -5.89702 49.7799 -3426.11 ENERGY: 3851 3166.5229 4017.1298 5593.1232 12.3182 -109778.3260 4967.6127 0.0000 0.0000 0.0000 -92021.6191 0.0000 -92021.6191 -92021.6191 0.0000 -3842.6708 -3847.8793 373612.4489 -3842.6708 -3847.8793 LINE MINIMIZER REDUCING GRADIENT FROM 3863.43 TO 3.86343 PRESSURE: 3852 -4035.71 20.1272 -7.88549 20.1272 -4083.22 48.775 -7.88549 48.775 -3427.96 GPRESSURE: 3852 -4029.87 18.6236 -6.88165 20.6733 -4079.82 49.0069 -4.85809 49.3698 -3424.32 ENERGY: 3852 3169.6765 4014.6906 5593.0873 12.3534 -109781.5474 4968.1052 0.0000 0.0000 0.0000 -92023.6345 0.0000 -92023.6345 -92023.6345 0.0000 -3848.9633 -3844.6722 373612.4489 -3848.9633 -3844.6722 PRESSURE: 3853 -4040.02 21.1868 -7.28129 21.1868 -4092.43 48.488 -7.28129 48.488 -3434.81 GPRESSURE: 3853 -4022.39 20.0274 -5.85767 22.2187 -4079.6 47.6657 -3.78384 48.9555 -3422.53 ENERGY: 3853 3173.9849 4012.6731 5593.0791 12.4351 -109784.7718 4968.7003 0.0000 0.0000 0.0000 -92023.8993 0.0000 -92023.8993 -92023.8993 0.0000 -3855.7508 -3841.5090 373612.4489 -3855.7508 -3841.5090 PRESSURE: 3854 -4050.17 23.4059 -6.1012 23.4059 -4112.38 47.8356 -6.1012 47.8356 -3449.89 GPRESSURE: 3854 -4007.6 22.9568 -3.81015 25.4412 -4079.36 44.894 -1.63655 48.0311 -3419.01 ENERGY: 3854 3186.0685 4009.9060 5593.1463 12.7388 -109791.2315 4970.1981 0.0000 0.0000 0.0000 -92019.1737 0.0000 -92019.1737 -92019.1737 0.0000 -3870.8138 -3835.3259 373612.4489 -3870.8138 -3835.3259 LINE MINIMIZER BRACKET: DX 0.000741689 0.00148338 DU -0.264773 4.72556 DUDX -1504.84 855.099 5581.47 PRESSURE: 3855 -4038.47 20.8056 -7.49546 20.8056 -4089.15 48.5781 -7.49546 48.5781 -3432.34 GPRESSURE: 3855 -4025.05 19.525 -6.22118 21.666 -4079.7 48.1288 -4.1654 49.0907 -3423.17 ENERGY: 3855 3172.3333 4013.3366 5593.0788 12.4009 -109783.6520 4968.4787 0.0000 0.0000 0.0000 -92024.0237 0.0000 -92024.0237 -92024.0237 0.0000 -3853.3186 -3842.6382 373612.4489 -3853.3186 -3842.6382 LINE MINIMIZER BRACKET: DX 0.000480067 0.000261622 DU -0.389148 0.124374 DUDX -1504.84 22.4636 855.099 PRESSURE: 3856 -4038.17 20.7377 -7.53098 20.7377 -4088.54 48.5948 -7.53098 48.5948 -3431.89 GPRESSURE: 3856 -4025.52 19.4338 -6.28347 21.5664 -4079.7 48.2134 -4.2309 49.1162 -3423.28 ENERGY: 3856 3172.0459 4013.4640 5593.0791 12.3953 -109783.4339 4968.4394 0.0000 0.0000 0.0000 -92024.0102 0.0000 -92024.0102 -92024.0102 0.0000 -3852.8659 -3842.8334 373612.4489 -3852.8659 -3842.8334 LINE MINIMIZER BRACKET: DX 4.80067e-05 0.000261622 DU -0.0134486 0.124374 DUDX -130.32 22.4636 855.099 PRESSURE: 3857 -4038.44 20.8004 -7.49888 20.8004 -4089.09 48.58 -7.49888 48.58 -3432.3 GPRESSURE: 3857 -4025.1 19.5177 -6.22715 21.6578 -4079.7 48.1373 -4.17184 49.0934 -3423.18 ENERGY: 3857 3172.3044 4013.3492 5593.0788 12.4004 -109783.6316 4968.4747 0.0000 0.0000 0.0000 -92024.0241 0.0000 -92024.0241 -92024.0241 0.0000 -3853.2747 -3842.6592 373612.4489 -3853.2747 -3842.6592 LINE MINIMIZER BRACKET: DX 4.3206e-05 4.80067e-06 DU -0.0138698 0.000421202 DUDX -130.32 7.18529 22.4636 PRESSURE: 3858 -4038.42 20.7921 -7.50579 20.7921 -4089.03 48.58 -7.50579 48.58 -3432.26 GPRESSURE: 3858 -4025.14 19.5072 -6.23643 21.6464 -4079.7 48.1435 -4.1815 49.0943 -3423.19 ENERGY: 3858 3172.2783 4013.3607 5593.0789 12.3998 -109783.6141 4968.4712 0.0000 0.0000 0.0000 -92024.0252 0.0000 -92024.0252 -92024.0252 0.0000 -3853.2361 -3842.6790 373612.4489 -3853.2361 -3842.6790 LINE MINIMIZER BRACKET: DX 3.88854e-05 4.3206e-06 DU -0.0150056 0.00113579 DUDX -130.32 -6.57549 7.18529 PRESSURE: 3859 -4038.42 20.7928 -7.50545 20.7928 -4089.04 48.5798 -7.50545 48.5798 -3432.26 GPRESSURE: 3859 -4025.14 19.508 -6.23585 21.6474 -4079.7 48.1427 -4.18088 49.0941 -3423.19 ENERGY: 3859 3172.2809 4013.3595 5593.0788 12.3999 -109783.6159 4968.4715 0.0000 0.0000 0.0000 -92024.0252 0.0000 -92024.0252 -92024.0252 0.0000 -3853.2401 -3842.6771 373612.4489 -3853.2401 -3842.6771 LINE MINIMIZER BRACKET: DX 3.88854e-05 4.3206e-07 DU -0.0150056 3.7087e-05 DUDX -130.32 -6.57549 -5.20042 PRESSURE: 3860 -4038.42 20.7921 -7.50579 20.7921 -4089.03 48.58 -7.50579 48.58 -3432.26 GPRESSURE: 3860 -4025.14 19.5072 -6.23643 21.6464 -4079.7 48.1435 -4.18149 49.0943 -3423.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3860 3172.2783 4013.3607 5593.0789 12.3998 -109783.6141 4968.4712 0.0000 0.0000 0.0000 -92024.0252 0.0000 -92024.0252 -92024.0252 0.0000 -3853.2361 -3842.6790 373612.4489 -3853.2361 -3842.6790 LINE MINIMIZER REDUCING GRADIENT FROM 4664.77 TO 4.66477 PRESSURE: 3861 -4045.36 22.2383 -4.13274 22.2383 -4090.93 46.4285 -4.13274 46.4285 -3431.47 GPRESSURE: 3861 -4031.58 19.9605 -2.97729 21.5259 -4080.83 45.5331 -1.74546 47.4728 -3421.54 ENERGY: 3861 3172.2759 4011.0100 5593.0315 12.4330 -109783.9829 4969.1965 0.0000 0.0000 0.0000 -92026.0359 0.0000 -92026.0359 -92026.0359 0.0000 -3855.9205 -3844.6482 373612.4489 -3855.9205 -3844.6482 PRESSURE: 3862 -4052.92 23.6562 -0.707034 23.6562 -4093.4 44.3621 -0.707034 44.3621 -3431.28 GPRESSURE: 3862 -4038.14 20.3957 0.332991 21.3917 -4082.06 42.9881 0.747894 45.9187 -3419.97 ENERGY: 3862 3173.3836 4009.1510 5593.0078 12.4923 -109784.4139 4970.0330 0.0000 0.0000 0.0000 -92026.3462 0.0000 -92026.3462 -92026.3462 0.0000 -3859.2029 -3846.7259 373612.4489 -3859.2029 -3846.7259 PRESSURE: 3863 -4069.59 26.4479 6.1111 26.4479 -4099.89 40.1189 6.1111 40.1189 -3432.21 GPRESSURE: 3863 -4051.34 21.2528 6.92429 21.1192 -4084.61 37.743 5.70005 42.6642 -3416.63 ENERGY: 3863 3178.9280 4006.9036 5593.0317 12.6893 -109785.1418 4972.0396 0.0000 0.0000 0.0000 -92021.5496 0.0000 -92021.5496 -92021.5496 0.0000 -3867.2289 -3850.8599 373612.4489 -3867.2289 -3850.8599 LINE MINIMIZER BRACKET: DX 0.000621326 0.00124265 DU -0.310267 4.79661 DUDX -1827.61 1006.88 6671.28 PRESSURE: 3864 -4050.29 23.18 -1.85081 23.18 -4092.49 45.0404 -1.85081 45.0404 -3431.29 GPRESSURE: 3864 -4035.89 20.247 -0.77296 21.4321 -4081.63 43.8282 -0.0852273 46.426 -3420.49 ENERGY: 3864 3172.8899 4009.7177 5593.0131 12.4695 -109784.2453 4969.7410 0.0000 0.0000 0.0000 -92026.4139 0.0000 -92026.4139 -92026.4139 0.0000 -3858.0210 -3846.0014 373612.4489 -3858.0210 -3846.0014 LINE MINIMIZER BRACKET: DX 0.000413657 0.000207669 DU -0.378044 0.0677773 DUDX -1827.61 59.7321 1006.88 PRESSURE: 3865 -4049.77 23.0948 -2.08056 23.0948 -4092.33 45.1616 -2.08056 45.1616 -3431.29 GPRESSURE: 3865 -4035.45 20.2265 -0.995179 21.4503 -4081.55 43.9811 -0.252625 46.5131 -3420.59 ENERGY: 3865 3172.8064 4009.8372 5593.0145 12.4654 -109784.2143 4969.6844 0.0000 0.0000 0.0000 -92026.4066 0.0000 -92026.4066 -92026.4066 0.0000 -3857.7954 -3845.8604 373612.4489 -3857.7954 -3845.8604 LINE MINIMIZER BRACKET: DX 4.13657e-05 0.000207669 DU -0.00737619 0.0677773 DUDX -128.974 59.7321 1006.88 PRESSURE: 3866 -4050.22 23.1667 -1.87831 23.1667 -4092.47 45.0546 -1.87831 45.0546 -3431.28 GPRESSURE: 3866 -4035.83 20.2419 -0.799449 21.4318 -4081.61 43.8461 -0.104972 46.4361 -3420.5 ENERGY: 3866 3172.8791 4009.7326 5593.0133 12.4690 -109784.2393 4969.7339 0.0000 0.0000 0.0000 -92026.4114 0.0000 -92026.4114 -92026.4114 0.0000 -3857.9904 -3845.9815 373612.4489 -3857.9904 -3845.9815 LINE MINIMIZER BRACKET: DX 5.18983e-06 0.000207669 DU -0.00256546 0.0677773 DUDX 36.0617 59.7321 1006.88 PRESSURE: 3867 -4050.29 23.18 -1.85081 23.18 -4092.49 45.0404 -1.85081 45.0404 -3431.29 GPRESSURE: 3867 -4035.89 20.247 -0.772961 21.4321 -4081.63 43.8282 -0.0852322 46.426 -3420.49 ENERGY: 3867 3172.8899 4009.7177 5593.0131 12.4695 -109784.2453 4969.7410 0.0000 0.0000 0.0000 -92026.4139 0.0000 -92026.4139 -92026.4139 0.0000 -3858.0210 -3846.0014 373612.4489 -3858.0210 -3846.0014 LINE MINIMIZER REDUCING GRADIENT FROM 4401.51 TO 4.40151 PRESSURE: 3868 -4041.86 22.2564 -1.43514 22.2564 -4087.81 45.422 -1.43514 45.422 -3430.34 GPRESSURE: 3868 -4031.91 20.5677 -0.450211 20.8413 -4081.17 44.6267 -1.15046 47.1147 -3424.74 ENERGY: 3868 3170.2624 4008.3467 5592.9340 12.4187 -109782.6242 4970.3198 0.0000 0.0000 0.0000 -92028.3426 0.0000 -92028.3426 -92028.3426 0.0000 -3853.3377 -3845.9384 373612.4489 -3853.3377 -3845.9384 PRESSURE: 3869 -4033.93 21.3631 -1.00919 21.3631 -4083.72 45.7772 -1.00919 45.7772 -3429.93 GPRESSURE: 3869 -4027.91 20.9265 -0.121531 20.294 -4080.8 45.4023 -2.21236 47.7747 -3429 ENERGY: 3869 3168.6432 4007.4145 5592.8778 12.3939 -109781.0110 4971.0059 0.0000 0.0000 0.0000 -92028.6757 0.0000 -92028.6757 -92028.6757 0.0000 -3849.1956 -3845.9014 373612.4489 -3849.1956 -3845.9014 PRESSURE: 3870 -4019.63 19.4505 -0.143035 19.4505 -4077.05 46.6454 -0.143035 46.6454 -3430.79 GPRESSURE: 3870 -4019.88 21.5378 0.562521 19.1153 -4080.07 47.1108 -4.33536 49.2667 -3437.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3870 3168.4293 4006.8654 5592.8337 12.4226 -109777.7649 4972.7005 0.0000 0.0000 0.0000 -92024.5133 0.0000 -92024.5133 -92024.5133 0.0000 -3842.4904 -3845.8545 373612.4489 -3842.4904 -3845.8545 LINE MINIMIZER BRACKET: DX 0.000617614 0.00123523 DU -0.333059 4.16239 DUDX -1807.84 784.614 5968.33 PRESSURE: 3871 -4036.22 21.6337 -1.12665 21.6337 -4084.89 45.6761 -1.12665 45.6761 -3430 GPRESSURE: 3871 -4029.09 20.8243 -0.211732 20.461 -4080.92 45.1765 -1.88867 47.5823 -3427.74 ENERGY: 3871 3169.0179 4007.6450 5592.8920 12.3986 -109781.4904 4970.7914 0.0000 0.0000 0.0000 -92028.7455 0.0000 -92028.7455 -92028.7455 0.0000 -3850.3689 -3845.9131 373612.4489 -3850.3689 -3845.9131 LINE MINIMIZER BRACKET: DX 0.000434596 0.000183018 DU -0.402901 0.0698422 DUDX -1807.84 16.5228 784.614 PRESSURE: 3872 -4036.77 21.6969 -1.17473 21.6969 -4085.19 45.6485 -1.17473 45.6485 -3430.03 GPRESSURE: 3872 -4029.37 20.7995 -0.253251 20.4988 -4080.96 45.1189 -1.83181 47.5326 -3427.44 ENERGY: 3872 3169.1199 4007.7054 5592.8957 12.4000 -109781.6121 4970.7418 0.0000 0.0000 0.0000 -92028.7493 0.0000 -92028.7493 -92028.7493 0.0000 -3850.6626 -3845.9243 373612.4489 -3850.6626 -3845.9243 LINE MINIMIZER BRACKET: DX 0.000391136 4.34596e-05 DU -0.40666 0.00375858 DUDX -1807.84 -165.918 16.5228 PRESSURE: 3873 -4036.59 21.6746 -1.15794 21.6746 -4085.09 45.6525 -1.15794 45.6525 -3430.03 GPRESSURE: 3873 -4029.27 20.8059 -0.238898 20.4843 -4080.95 45.1324 -1.84917 47.5439 -3427.55 ENERGY: 3873 3169.0858 4007.6853 5592.8945 12.3995 -109781.5745 4970.7580 0.0000 0.0000 0.0000 -92028.7514 0.0000 -92028.7514 -92028.7514 0.0000 -3850.5682 -3845.9231 373612.4489 -3850.5682 -3845.9231 LINE MINIMIZER BRACKET: DX 1.42842e-05 2.91754e-05 DU -0.00206639 0.00582497 DUDX -165.918 -105.953 16.5228 PRESSURE: 3874 -4036.52 21.6672 -1.1554 21.6672 -4085.05 45.6538 -1.1554 45.6538 -3430.03 GPRESSURE: 3874 -4029.24 20.8087 -0.236965 20.4799 -4080.94 45.1373 -1.85901 47.5477 -3427.59 ENERGY: 3874 3169.0739 4007.6783 5592.8941 12.3993 -109781.5614 4970.7638 0.0000 0.0000 0.0000 -92028.7520 0.0000 -92028.7520 -92028.7520 0.0000 -3850.5351 -3845.9228 373612.4489 -3850.5351 -3845.9228 LINE MINIMIZER BRACKET: DX 5.05753e-06 2.41179e-05 DU -0.000675488 0.00650046 DUDX -105.953 -84.7215 16.5228 PRESSURE: 3875 -4036.48 21.6645 -1.14861 21.6645 -4085.03 45.6592 -1.14861 45.6592 -3430.02 GPRESSURE: 3875 -4029.22 20.812 -0.23043 20.479 -4080.93 45.1448 -1.85903 47.5545 -3427.6 ENERGY: 3875 3169.0671 4007.6743 5592.8938 12.3992 -109781.5502 4970.7671 0.0000 0.0000 0.0000 -92028.7486 0.0000 -92028.7486 -92028.7486 0.0000 -3850.5123 -3845.9187 373612.4489 -3850.5123 -3845.9187 LINE MINIMIZER BRACKET: DX 5.05753e-06 2.88398e-06 DU -0.000675488 0.00338087 DUDX -105.953 -84.7215 -72.6048 PRESSURE: 3876 -4036.52 21.6672 -1.1554 21.6672 -4085.05 45.6538 -1.1554 45.6538 -3430.03 GPRESSURE: 3876 -4029.24 20.8087 -0.236965 20.4799 -4080.94 45.1373 -1.85901 47.5477 -3427.59 ENERGY: 3876 3169.0739 4007.6783 5592.8941 12.3993 -109781.5614 4970.7638 0.0000 0.0000 0.0000 -92028.7520 0.0000 -92028.7520 -92028.7520 0.0000 -3850.5351 -3845.9228 373612.4489 -3850.5351 -3845.9228 LINE MINIMIZER REDUCING GRADIENT FROM 3524.8 TO 3.5248 PRESSURE: 3877 -4039.31 20.8848 -2.11059 20.8848 -4086.39 44.8455 -2.11059 44.8455 -3431.68 GPRESSURE: 3877 -4032.89 20.6747 -1.11897 19.6385 -4082.5 43.8227 -3.68935 45.8166 -3429.06 ENERGY: 3877 3169.1016 4009.0042 5592.8196 12.2876 -109785.2770 4971.6252 0.0000 0.0000 0.0000 -92030.4388 0.0000 -92030.4388 -92030.4388 0.0000 -3852.4580 -3848.1504 373612.4489 -3852.4580 -3848.1504 PRESSURE: 3878 -4042.56 20.1085 -3.04742 20.1085 -4088.08 44.0539 -3.04742 44.0539 -3433.72 GPRESSURE: 3878 -4036.6 20.5458 -1.95761 18.8115 -4084.02 42.5286 -5.47544 44.1062 -3430.51 ENERGY: 3878 3169.9883 4010.6202 5592.7669 12.2118 -109788.9699 4972.5700 0.0000 0.0000 0.0000 -92030.8127 0.0000 -92030.8127 -92030.8127 0.0000 -3854.7854 -3850.3797 373612.4489 -3854.7854 -3850.3797 PRESSURE: 3879 -4050.48 18.586 -5.05004 18.586 -4093 42.3548 -5.05004 42.3548 -3439 GPRESSURE: 3879 -4044.24 20.3299 -3.69336 17.2064 -4087.41 39.8468 -9.09551 40.5803 -3433.44 ENERGY: 3879 3174.3433 4014.7207 5592.7264 12.1678 -109796.4564 4974.7104 0.0000 0.0000 0.0000 -92027.7878 0.0000 -92027.7878 -92027.7878 0.0000 -3860.8275 -3855.0284 373612.4489 -3860.8275 -3855.0284 LINE MINIMIZER BRACKET: DX 0.000660123 0.00132025 DU -0.373912 3.02491 DUDX -1580.06 365.436 4260.56 PRESSURE: 3880 -4041.91 20.2614 -2.86334 20.2614 -4087.72 44.2265 -2.86334 44.2265 -3433.31 GPRESSURE: 3880 -4035.89 20.5723 -1.79631 18.973 -4083.72 42.7978 -5.1276 44.4602 -3430.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3880 3169.7467 4010.2805 5592.7756 12.2238 -109788.2618 4972.3782 0.0000 0.0000 0.0000 -92030.8570 0.0000 -92030.8570 -92030.8570 0.0000 -3854.3118 -3849.9571 373612.4489 -3854.3118 -3849.9571 LINE MINIMIZER BRACKET: DX 0.000530687 0.000129435 DU -0.418282 0.0443705 DUDX -1580.06 -16.0957 365.436 PRESSURE: 3881 -4041.97 20.2434 -2.87831 20.2434 -4087.76 44.2073 -2.87831 44.2073 -3433.35 GPRESSURE: 3881 -4035.96 20.5672 -1.80942 18.9542 -4083.76 42.7693 -5.15888 44.4229 -3430.28 ENERGY: 3881 3169.7693 4010.3140 5592.7747 12.2225 -109788.3333 4972.3972 0.0000 0.0000 0.0000 -92030.8555 0.0000 -92030.8555 -92030.8555 0.0000 -3854.3591 -3850.0002 373612.4489 -3854.3591 -3850.0002 LINE MINIMIZER BRACKET: DX 0.000530687 1.29435e-05 DU -0.418282 0.00155083 DUDX -1580.06 -16.0957 22.0412 PRESSURE: 3882 -4041.91 20.2611 -2.86423 20.2611 -4087.72 44.2242 -2.86423 44.2242 -3433.31 GPRESSURE: 3882 -4035.9 20.5734 -1.79693 18.9726 -4083.73 42.7947 -5.13013 44.4561 -3430.26 ENERGY: 3882 3169.7489 4010.2839 5592.7755 12.2237 -109788.2680 4972.3801 0.0000 0.0000 0.0000 -92030.8559 0.0000 -92030.8559 -92030.8559 0.0000 -3854.3155 -3849.9604 373612.4489 -3854.3155 -3849.9604 LINE MINIMIZER BRACKET: DX 0.000530687 1.29435e-06 DU -0.418282 0.00109798 DUDX -1580.06 -16.0957 -12.284 PRESSURE: 3883 -4041.91 20.2614 -2.86334 20.2614 -4087.72 44.2265 -2.86334 44.2265 -3433.31 GPRESSURE: 3883 -4035.89 20.5723 -1.79631 18.973 -4083.72 42.7978 -5.1276 44.4602 -3430.25 ENERGY: 3883 3169.7467 4010.2805 5592.7756 12.2238 -109788.2618 4972.3782 0.0000 0.0000 0.0000 -92030.8570 0.0000 -92030.8570 -92030.8570 0.0000 -3854.3118 -3849.9571 373612.4489 -3854.3118 -3849.9571 LINE MINIMIZER REDUCING GRADIENT FROM 3753.33 TO 3.75333 PRESSURE: 3884 -4044.03 19.8608 -3.77918 19.8608 -4087.23 44.9087 -3.77918 44.9087 -3438.15 GPRESSURE: 3884 -4036.76 21.0691 -2.15876 18.8045 -4082.13 43.721 -6.16104 44.9913 -3432.19 ENERGY: 3884 3170.4959 4012.7900 5592.7049 12.1876 -109793.5049 4972.8857 0.0000 0.0000 0.0000 -92032.4408 0.0000 -92032.4408 -92032.4408 0.0000 -3856.4716 -3850.3620 373612.4489 -3856.4716 -3850.3620 PRESSURE: 3885 -4046.7 19.5137 -4.7361 19.5137 -4087.21 45.4992 -4.7361 45.4992 -3443.43 GPRESSURE: 3885 -4037.75 21.6317 -2.54154 18.7028 -4080.61 44.5551 -7.21254 45.4366 -3434.16 ENERGY: 3885 3172.1150 4015.5882 5592.6507 12.1763 -109798.8047 4973.4770 0.0000 0.0000 0.0000 -92032.7976 0.0000 -92032.7976 -92032.7976 0.0000 -3859.1144 -3850.8397 373612.4489 -3859.1144 -3850.8397 PRESSURE: 3886 -4053.23 18.8483 -6.65338 18.8483 -4088.31 46.7089 -6.65338 46.7089 -3455.16 GPRESSURE: 3886 -4039.64 22.8088 -3.23876 18.5704 -4077.5 46.2714 -9.24684 46.3615 -3438.05 ENERGY: 3886 3177.9672 4022.0508 5592.5916 12.2281 -109809.3020 4974.9117 0.0000 0.0000 0.0000 -92029.5526 0.0000 -92029.5526 -92029.5526 0.0000 -3865.5662 -3851.7331 373612.4489 -3865.5662 -3851.7331 LINE MINIMIZER BRACKET: DX 0.000593706 0.00118741 DU -0.356811 3.24496 DUDX -1610.89 533.437 4829.71 PRESSURE: 3887 -4046.06 19.5812 -4.52552 19.5812 -4087.18 45.3806 -4.52552 45.3806 -3442.13 GPRESSURE: 3887 -4037.54 21.4845 -2.46894 18.7105 -4080.97 44.3791 -6.9821 45.3526 -3433.68 ENERGY: 3887 3171.6560 4014.9044 5592.6620 12.1767 -109797.5604 4973.3304 0.0000 0.0000 0.0000 -92032.8309 0.0000 -92032.8309 -92032.8309 0.0000 -3858.4567 -3850.7282 373612.4489 -3858.4567 -3850.7282 LINE MINIMIZER BRACKET: DX 0.000454118 0.000139588 DU -0.390173 0.0333621 DUDX -1610.89 29.0985 533.437 PRESSURE: 3888 -4045.84 19.61 -4.43989 19.61 -4087.17 45.3431 -4.43989 45.3431 -3441.71 GPRESSURE: 3888 -4037.46 21.4439 -2.42712 18.7205 -4081.08 44.3236 -6.88946 45.3263 -3433.51 ENERGY: 3888 3171.5171 4014.6853 5592.6658 12.1772 -109797.1494 4973.2837 0.0000 0.0000 0.0000 -92032.8202 0.0000 -92032.8202 -92032.8202 0.0000 -3858.2414 -3850.6851 373612.4489 -3858.2414 -3850.6851 LINE MINIMIZER BRACKET: DX 4.54118e-05 0.000139588 DU -0.0106981 0.0333621 DUDX -134.949 29.0985 533.437 PRESSURE: 3889 -4046.04 19.5848 -4.51464 19.5848 -4087.18 45.3799 -4.51464 45.3799 -3442.09 GPRESSURE: 3889 -4037.54 21.4813 -2.46261 18.7123 -4080.99 44.377 -6.97063 45.3533 -3433.66 ENERGY: 3889 3171.6419 4014.8824 5592.6624 12.1768 -109797.5229 4973.3257 0.0000 0.0000 0.0000 -92032.8338 0.0000 -92032.8338 -92032.8338 0.0000 -3858.4388 -3850.7274 373612.4489 -3858.4388 -3850.7274 LINE MINIMIZER BRACKET: DX 4.08706e-05 4.54118e-06 DU -0.0135173 0.00281924 DUDX -134.949 12.6919 29.0985 PRESSURE: 3890 -4046.02 19.5864 -4.50701 19.5864 -4087.18 45.3779 -4.50701 45.3779 -3442.05 GPRESSURE: 3890 -4037.53 21.4768 -2.45915 18.7124 -4080.99 44.3734 -6.96256 45.3526 -3433.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3890 3171.6292 4014.8626 5592.6627 12.1768 -109797.4829 4973.3215 0.0000 0.0000 0.0000 -92032.8301 0.0000 -92032.8301 -92032.8301 0.0000 -3858.4163 -3850.7205 373612.4489 -3858.4163 -3850.7205 LINE MINIMIZER BRACKET: DX 4.08706e-06 4.54118e-06 DU -0.00368827 0.00281924 DUDX -2.07738 12.6919 29.0985 LINE MINIMIZER REDUCING GRADIENT FROM 3164.71 TO 3.16471 PRESSURE: 3891 -4041.75 19.3447 -5.2742 19.3447 -4080.17 44.9109 -5.2742 44.9109 -3436.17 GPRESSURE: 3891 -4037.8 21.6648 -2.9005 18.5107 -4079 44.8516 -7.20104 45.0016 -3431.89 ENERGY: 3891 3169.8563 4016.7473 5592.5897 12.1977 -109799.4978 4973.8149 0.0000 0.0000 0.0000 -92034.2919 0.0000 -92034.2919 -92034.2919 0.0000 -3852.6969 -3849.5668 373612.4489 -3852.6969 -3849.5668 PRESSURE: 3892 -4037.91 19.1005 -6.05625 19.1005 -4073.58 44.4281 -6.05625 44.4281 -3430.64 GPRESSURE: 3892 -4038.15 21.8422 -3.33773 18.2976 -4077.1 45.3126 -7.43675 44.6404 -3430.18 ENERGY: 3892 3168.6871 4018.8623 5592.5276 12.2333 -109801.5799 4974.3750 0.0000 0.0000 0.0000 -92034.8946 0.0000 -92034.8946 -92034.8946 0.0000 -3847.3769 -3848.4772 373612.4489 -3847.3769 -3848.4772 PRESSURE: 3893 -4031.28 18.6233 -7.65367 18.6233 -4061.44 43.4864 -7.65367 43.4864 -3420.53 GPRESSURE: 3893 -4038.84 22.1891 -4.18844 17.8754 -4073.38 46.2791 -7.88863 43.9517 -3426.67 ENERGY: 3893 3168.1597 4023.7828 5592.4362 12.3480 -109805.7674 4975.6962 0.0000 0.0000 0.0000 -92033.3447 0.0000 -92033.3447 -92033.3447 0.0000 -3837.7498 -3846.2964 373612.4489 -3837.7498 -3846.2964 LINE MINIMIZER BRACKET: DX 0.000619216 0.00123843 DU -0.602714 1.54993 DUDX -1691.83 -219.152 2726.81 PRESSURE: 3894 -4037.18 19.0435 -6.21347 19.0435 -4072.29 44.3497 -6.21347 44.3497 -3429.57 GPRESSURE: 3894 -4038.22 21.867 -3.42428 18.2469 -4076.71 45.4237 -7.48325 44.5855 -3429.82 ENERGY: 3894 3168.5258 4019.3129 5592.5165 12.2421 -109801.9876 4974.4951 0.0000 0.0000 0.0000 -92034.8953 0.0000 -92034.8953 -92034.8953 0.0000 -3846.3435 -3848.2495 373612.4489 -3846.3435 -3848.2495 LINE MINIMIZER BRACKET: DX 0.000123843 0.00111459 DU -0.000703002 1.55064 DUDX -219.152 75.3399 2726.81 PRESSURE: 3895 -4037.51 19.071 -6.14332 19.071 -4072.88 44.3824 -6.14332 44.3824 -3430.07 GPRESSURE: 3895 -4038.18 21.8566 -3.38703 18.2714 -4076.89 45.3688 -7.46546 44.6075 -3429.99 ENERGY: 3895 3168.5978 4019.1022 5592.5216 12.2380 -109801.7961 4974.4389 0.0000 0.0000 0.0000 -92034.8976 0.0000 -92034.8976 -92034.8976 0.0000 -3846.8203 -3848.3531 373612.4489 -3846.8203 -3848.3531 LINE MINIMIZER BRACKET: DX 6.62603e-05 5.7583e-05 DU -0.0030331 0.0023301 DUDX -219.152 -61.5934 75.3399 PRESSURE: 3896 -4037.4 19.0631 -6.16597 19.0631 -4072.71 44.3727 -6.16597 44.3727 -3429.92 GPRESSURE: 3896 -4038.19 21.8606 -3.40029 18.2647 -4076.84 45.3857 -7.47214 44.6008 -3429.94 ENERGY: 3896 3168.5755 4019.1656 5592.5200 12.2392 -109801.8540 4974.4558 0.0000 0.0000 0.0000 -92034.8979 0.0000 -92034.8979 -92034.8979 0.0000 -3846.6762 -3848.3221 373612.4489 -3846.6762 -3848.3221 LINE MINIMIZER BRACKET: DX 1.7376e-05 4.0207e-05 DU -0.000253761 0.00258386 DUDX -61.5934 -20.2628 75.3399 PRESSURE: 3897 -4037.38 19.0619 -6.17072 19.0619 -4072.65 44.3702 -6.17072 44.3702 -3429.88 GPRESSURE: 3897 -4038.19 21.8624 -3.4023 18.2637 -4076.82 45.3907 -7.47254 44.5991 -3429.92 ENERGY: 3897 3168.5694 4019.1832 5592.5196 12.2396 -109801.8695 4974.4605 0.0000 0.0000 0.0000 -92034.8973 0.0000 -92034.8973 -92034.8973 0.0000 -3846.6357 -3848.3128 373612.4489 -3846.6357 -3848.3128 LINE MINIMIZER BRACKET: DX 1.7376e-05 4.81922e-06 DU -0.000253761 0.000640882 DUDX -61.5934 -20.2628 -8.80542 PRESSURE: 3898 -4037.4 19.0631 -6.16597 19.0631 -4072.71 44.3727 -6.16597 44.3727 -3429.92 GPRESSURE: 3898 -4038.19 21.8606 -3.40029 18.2647 -4076.84 45.3857 -7.47214 44.6008 -3429.94 ENERGY: 3898 3168.5755 4019.1656 5592.5200 12.2392 -109801.8540 4974.4558 0.0000 0.0000 0.0000 -92034.8979 0.0000 -92034.8979 -92034.8979 0.0000 -3846.6762 -3848.3221 373612.4489 -3846.6762 -3848.3221 LINE MINIMIZER REDUCING GRADIENT FROM 3581.58 TO 3.58158 PRESSURE: 3899 -4028.22 18.4443 -6.80723 18.4443 -4068.55 44.4499 -6.80723 44.4499 -3421.62 GPRESSURE: 3899 -4034.98 21.0962 -4.78595 17.3151 -4077.76 45.0488 -8.21861 43.9274 -3426.78 ENERGY: 3899 3166.3571 4019.7545 5592.5170 12.2838 -109802.2778 4975.0560 0.0000 0.0000 0.0000 -92036.3094 0.0000 -92036.3094 -92036.3094 0.0000 -3839.4631 -3846.5107 373612.4489 -3839.4631 -3846.5107 PRESSURE: 3900 -4019.4 17.8729 -7.43606 17.8729 -4064.74 44.508 -7.43606 44.508 -3413.68 GPRESSURE: 3900 -4031.78 20.3839 -6.13687 16.4185 -4078.73 44.7077 -8.92832 43.2457 -3423.65 TIMING: 3900 CPU: 636.791, 0.18214/step Wall: 636.791, 0.18214/step, 0.00505945 hours remaining, 2588.050781 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 3164.9210 4020.6054 5592.5324 12.3581 -109802.6930 4975.7261 0.0000 0.0000 0.0000 -92036.5500 0.0000 -92036.5500 -92036.5500 0.0000 -3832.6072 -3844.7172 373612.4489 -3832.6072 -3844.7172 PRESSURE: 3901 -4003.05 16.702 -8.70677 16.702 -4058.53 44.6929 -8.70677 44.6929 -3398.92 GPRESSURE: 3901 -4025.57 18.9451 -8.7888 14.6251 -4081.08 44.134 -10.2942 41.9837 -3417.53 ENERGY: 3901 3164.3954 4023.0926 5592.6181 12.5955 -109803.6908 4977.2776 0.0000 0.0000 0.0000 -92033.7116 0.0000 -92033.7116 -92033.7116 0.0000 -3820.1657 -3841.3926 373612.4489 -3820.1657 -3841.3926 LINE MINIMIZER BRACKET: DX 0.000553966 0.00110793 DU -0.240632 2.8384 DUDX -1509.92 561.391 4705.33 PRESSURE: 3902 -4021.85 18.028 -7.28089 18.028 -4065.75 44.5054 -7.28089 44.5054 -3415.88 GPRESSURE: 3902 -4032.68 20.5791 -5.78115 16.663 -4078.42 44.8163 -8.75267 43.4509 -3424.53 ENERGY: 3902 3165.2467 4020.3390 5592.5262 12.3341 -109802.5672 4975.5301 0.0000 0.0000 0.0000 -92036.5910 0.0000 -92036.5910 -92036.5910 0.0000 -3834.4937 -3845.2109 373612.4489 -3834.4937 -3845.2109 LINE MINIMIZER BRACKET: DX 0.00039781 0.000156156 DU -0.281677 0.0410446 DUDX -1509.92 -22.4131 561.391 PRESSURE: 3903 -4021.61 18.0147 -7.2985 18.0147 -4065.66 44.5055 -7.2985 44.5055 -3415.67 GPRESSURE: 3903 -4032.59 20.5623 -5.81878 16.6407 -4078.46 44.8053 -8.77208 43.43 -3424.45 ENERGY: 3903 3165.2113 4020.3647 5592.5267 12.3364 -109802.5866 4975.5495 0.0000 0.0000 0.0000 -92036.5980 0.0000 -92036.5980 -92036.5980 0.0000 -3834.3109 -3845.1687 373612.4489 -3834.3109 -3845.1687 LINE MINIMIZER BRACKET: DX 1.56156e-05 0.00014054 DU -0.00691886 0.0479635 DUDX -22.4131 35.9618 561.391 PRESSURE: 3904 -4021.63 18.0171 -7.2975 18.0171 -4065.67 44.5064 -7.2975 44.5064 -3415.69 GPRESSURE: 3904 -4032.6 20.5651 -5.81579 16.6441 -4078.46 44.8073 -8.77114 43.4331 -3424.47 ENERGY: 3904 3165.2148 4020.3621 5592.5267 12.3362 -109802.5873 4975.5475 0.0000 0.0000 0.0000 -92036.5999 0.0000 -92036.5999 -92036.5999 0.0000 -3834.3318 -3845.1757 373612.4489 -3834.3318 -3845.1757 LINE MINIMIZER BRACKET: DX 1.4054e-05 1.56156e-06 DU -0.00889815 0.00197928 DUDX -22.4131 30.1269 35.9618 PRESSURE: 3905 -4021.65 18.0175 -7.29621 18.0175 -4065.68 44.5069 -7.29621 44.5069 -3415.71 GPRESSURE: 3905 -4032.61 20.5658 -5.81256 16.6452 -4078.45 44.809 -8.76972 43.4356 -3424.47 ENERGY: 3905 3165.2180 4020.3598 5592.5266 12.3360 -109802.5849 4975.5458 0.0000 0.0000 0.0000 -92036.5987 0.0000 -92036.5987 -92036.5987 0.0000 -3834.3476 -3845.1787 373612.4489 -3834.3476 -3845.1787 LINE MINIMIZER BRACKET: DX 1.4054e-06 1.56156e-06 DU -0.00123147 0.00197928 DUDX 24.8739 30.1269 35.9618 PRESSURE: 3906 -4021.63 18.0171 -7.2975 18.0171 -4065.67 44.5064 -7.2975 44.5064 -3415.69 GPRESSURE: 3906 -4032.6 20.5652 -5.81579 16.6441 -4078.46 44.8073 -8.77113 43.4331 -3424.47 ENERGY: 3906 3165.2148 4020.3621 5592.5267 12.3362 -109802.5873 4975.5475 0.0000 0.0000 0.0000 -92036.5999 0.0000 -92036.5999 -92036.5999 0.0000 -3834.3318 -3845.1757 373612.4489 -3834.3318 -3845.1757 LINE MINIMIZER REDUCING GRADIENT FROM 3556.77 TO 3.55677 PRESSURE: 3907 -4021.71 18.5036 -5.51787 18.5036 -4063.79 44.1835 -5.51787 44.1835 -3414.72 GPRESSURE: 3907 -4032.25 21.5373 -4.8869 17.6337 -4075.4 44.1047 -7.03946 42.8469 -3423.57 ENERGY: 3907 3164.8996 4020.2801 5592.5485 12.3817 -109804.5981 4976.4189 0.0000 0.0000 0.0000 -92038.0693 0.0000 -92038.0693 -92038.0693 0.0000 -3833.4057 -3843.7396 373612.4489 -3833.4057 -3843.7396 PRESSURE: 3908 -4022.13 18.9451 -3.77434 18.9451 -4062.22 43.899 -3.77434 43.899 -3414.17 GPRESSURE: 3908 -4031.9 22.4603 -3.9689 18.5769 -4072.34 43.463 -5.32215 42.3129 -3422.76 ENERGY: 3908 3165.2004 4020.4291 5592.5903 12.4555 -109806.6312 4977.3564 0.0000 0.0000 0.0000 -92038.5995 0.0000 -92038.5995 -92038.5995 0.0000 -3832.8393 -3842.3313 373612.4489 -3832.8393 -3842.3313 PRESSURE: 3909 -4024.06 19.8965 -0.314519 19.8965 -4060.18 43.1502 -0.314519 43.1502 -3413.98 GPRESSURE: 3909 -4031.18 24.3741 -2.0784 20.5517 -4066.39 42.0503 -1.84021 41.1122 -3421.09 ENERGY: 3909 3167.6538 4021.4215 5592.7334 12.6885 -109810.7197 4979.4313 0.0000 0.0000 0.0000 -92036.7912 0.0000 -92036.7912 -92036.7912 0.0000 -3832.7377 -3839.5536 373612.4489 -3832.7377 -3839.5536 LINE MINIMIZER BRACKET: DX 0.000537728 0.00107546 DU -0.53022 1.80833 DUDX -1796.86 -34.1242 3500.41 PRESSURE: 3910 -4022.26 19.0588 -3.41318 19.0588 -4061.95 43.8282 -3.41318 43.8282 -3414.09 GPRESSURE: 3910 -4031.82 22.6703 -3.76778 18.7928 -4071.73 43.3216 -4.96198 42.1951 -3422.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3910 3165.3346 4020.4867 5592.6010 12.4737 -109807.0370 4977.5518 0.0000 0.0000 0.0000 -92038.5892 0.0000 -92038.5892 -92038.5892 0.0000 -3832.7655 -3842.0493 373612.4489 -3832.7655 -3842.0493 LINE MINIMIZER BRACKET: DX 0.000537728 0.000107546 DU -0.53022 0.0103223 DUDX -1796.86 -34.1242 318.731 PRESSURE: 3911 -4022.14 18.959 -3.72507 18.959 -4062.19 43.8967 -3.72507 43.8967 -3414.15 GPRESSURE: 3911 -4031.87 22.4863 -3.94011 18.604 -4072.26 43.4518 -5.27341 42.3042 -3422.73 ENERGY: 3911 3165.2166 4020.4361 5592.5916 12.4578 -109806.6810 4977.3819 0.0000 0.0000 0.0000 -92038.5970 0.0000 -92038.5970 -92038.5970 0.0000 -3832.8253 -3842.2905 373612.4489 -3832.8253 -3842.2905 LINE MINIMIZER BRACKET: DX 0.000537728 1.41037e-05 DU -0.53022 0.00258747 DUDX -1796.86 -34.1242 12.135 PRESSURE: 3912 -4022.13 18.9439 -3.7648 18.9439 -4062.21 43.8961 -3.7648 43.8961 -3414.16 GPRESSURE: 3912 -4031.89 22.46 -3.96126 18.577 -4072.33 43.459 -5.31263 42.309 -3422.75 ENERGY: 3912 3165.2020 4020.4298 5592.5904 12.4558 -109806.6326 4977.3589 0.0000 0.0000 0.0000 -92038.5957 0.0000 -92038.5957 -92038.5957 0.0000 -3832.8341 -3842.3234 373612.4489 -3832.8341 -3842.3234 LINE MINIMIZER BRACKET: DX 0.000537728 1.41037e-06 DU -0.53022 0.00385121 DUDX -1796.86 -34.1242 -29.4945 PRESSURE: 3913 -4022.13 18.9451 -3.77434 18.9451 -4062.22 43.899 -3.77434 43.899 -3414.17 GPRESSURE: 3913 -4031.9 22.4603 -3.9689 18.5769 -4072.34 43.463 -5.32215 42.3129 -3422.76 ENERGY: 3913 3165.2004 4020.4291 5592.5903 12.4555 -109806.6312 4977.3564 0.0000 0.0000 0.0000 -92038.5995 0.0000 -92038.5995 -92038.5995 0.0000 -3832.8393 -3842.3313 373612.4489 -3832.8393 -3842.3313 LINE MINIMIZER REDUCING GRADIENT FROM 2822.95 TO 2.82295 PRESSURE: 3914 -4027.39 20.4141 -3.73012 20.4141 -4067.4 43.7014 -3.73012 43.7014 -3415.54 GPRESSURE: 3914 -4032.69 22.8395 -4.19467 19.3838 -4073.16 44.0578 -5.08353 42.8825 -3421.69 ENERGY: 3914 3166.8877 4019.5606 5592.5276 12.3803 -109809.4456 4978.1578 0.0000 0.0000 0.0000 -92039.9316 0.0000 -92039.9316 -92039.9316 0.0000 -3836.7750 -3842.5125 373612.4489 -3836.7750 -3842.5125 PRESSURE: 3915 -4032.93 21.8594 -3.71806 21.8594 -4072.75 43.4739 -3.71806 43.4739 -3417.13 GPRESSURE: 3915 -4033.5 23.1897 -4.43408 20.1675 -4073.91 44.634 -4.86229 43.4303 -3420.6 ENERGY: 3915 3169.0440 4018.8800 5592.4771 12.3189 -109812.2422 4979.0108 0.0000 0.0000 0.0000 -92040.5115 0.0000 -92040.5115 -92040.5115 0.0000 -3840.9381 -3842.6706 373612.4489 -3840.9381 -3842.6706 PRESSURE: 3916 -4044.81 24.825 -3.6854 24.825 -4084.11 43.0805 -3.6854 43.0805 -3420.94 GPRESSURE: 3916 -4035.09 23.961 -4.85331 21.8257 -4075.34 45.8928 -4.36886 44.6199 -3418.3 ENERGY: 3916 3174.7647 4018.0826 5592.4127 12.2381 -109817.7894 4980.8732 0.0000 0.0000 0.0000 -92039.4180 0.0000 -92039.4180 -92039.4180 0.0000 -3849.9528 -3842.9121 373612.4489 -3849.9528 -3842.9121 LINE MINIMIZER BRACKET: DX 0.000583708 0.00116742 DU -0.579898 1.09346 DUDX -1583.73 -342.99 2143.9 PRESSURE: 3917 -4034.45 22.2476 -3.71132 22.2476 -4074.21 43.4111 -3.71132 43.4111 -3417.58 GPRESSURE: 3917 -4033.71 23.2846 -4.49097 20.379 -4074.1 44.7883 -4.79765 43.5758 -3420.29 ENERGY: 3917 3169.7017 4018.7295 5592.4656 12.3048 -109812.9800 4979.2483 0.0000 0.0000 0.0000 -92040.5301 0.0000 -92040.5301 -92040.5301 0.0000 -3842.0835 -3842.6985 373612.4489 -3842.0835 -3842.6985 LINE MINIMIZER BRACKET: DX 0.000156455 0.00101096 DU -0.0186527 1.11211 DUDX -342.99 -10.1139 2143.9 PRESSURE: 3918 -4035.46 22.5027 -3.70433 22.5027 -4075.19 43.3688 -3.70433 43.3688 -3417.9 GPRESSURE: 3918 -4033.86 23.3499 -4.52455 20.5208 -4074.24 44.8882 -4.75321 43.6701 -3420.11 ENERGY: 3918 3170.1446 4018.6394 5592.4586 12.2963 -109813.4738 4979.4037 0.0000 0.0000 0.0000 -92040.5312 0.0000 -92040.5312 -92040.5312 0.0000 -3842.8506 -3842.7339 373612.4489 -3842.8506 -3842.7339 LINE MINIMIZER BRACKET: DX 0.000101096 0.000909865 DU -0.00109273 1.11321 DUDX -10.1139 204.991 2143.9 PRESSURE: 3919 -4034.99 22.3858 -3.69753 22.3858 -4074.72 43.387 -3.69753 43.387 -3417.75 GPRESSURE: 3919 -4033.8 23.3229 -4.49886 20.4577 -4074.17 44.8391 -4.76455 43.6234 -3420.19 ENERGY: 3919 3169.9325 4018.6815 5592.4619 12.3003 -109813.2394 4979.3297 0.0000 0.0000 0.0000 -92040.5335 0.0000 -92040.5335 -92040.5335 0.0000 -3842.4854 -3842.7177 373612.4489 -3842.4854 -3842.7177 LINE MINIMIZER BRACKET: DX 5.30799e-05 4.80163e-05 DU -0.00341453 0.0023218 DUDX -10.1139 102.838 204.991 PRESSURE: 3920 -4034.83 22.3435 -3.69903 22.3435 -4074.57 43.3937 -3.69903 43.3937 -3417.69 GPRESSURE: 3920 -4033.77 23.3114 -4.49414 20.4339 -4074.15 44.8225 -4.77163 43.6078 -3420.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3920 3169.8611 4018.6961 5592.4630 12.3017 -109813.1618 4979.3046 0.0000 0.0000 0.0000 -92040.5353 0.0000 -92040.5353 -92040.5353 0.0000 -3842.3638 -3842.7142 373612.4489 -3842.3638 -3842.7142 LINE MINIMIZER BRACKET: DX 3.67529e-05 1.63269e-05 DU -0.00520527 0.00179074 DUDX -10.1139 68.103 102.838 PRESSURE: 3921 -4034.76 22.3245 -3.70296 22.3245 -4074.51 43.398 -3.70296 43.398 -3417.67 GPRESSURE: 3921 -4033.76 23.3034 -4.4954 20.4218 -4074.14 44.8185 -4.77775 43.6044 -3420.23 ENERGY: 3921 3169.8351 4018.7014 5592.4634 12.3022 -109813.1296 4979.2955 0.0000 0.0000 0.0000 -92040.5320 0.0000 -92040.5320 -92040.5320 0.0000 -3842.3155 -3842.7088 373612.4489 -3842.3155 -3842.7088 LINE MINIMIZER BRACKET: DX 5.96712e-06 1.63269e-05 DU -0.00332736 0.00179074 DUDX 55.4006 68.103 102.838 PRESSURE: 3922 -4034.83 22.3435 -3.69903 22.3435 -4074.57 43.3937 -3.69903 43.3937 -3417.69 GPRESSURE: 3922 -4033.77 23.3114 -4.49415 20.4339 -4074.15 44.8225 -4.77163 43.6078 -3420.22 ENERGY: 3922 3169.8611 4018.6961 5592.4630 12.3017 -109813.1618 4979.3046 0.0000 0.0000 0.0000 -92040.5353 0.0000 -92040.5353 -92040.5353 0.0000 -3842.3638 -3842.7142 373612.4489 -3842.3638 -3842.7142 LINE MINIMIZER REDUCING GRADIENT FROM 3150.32 TO 3.15032 PRESSURE: 3923 -4034.74 22.9981 -2.88922 22.9981 -4074.27 43.0994 -2.88922 43.0994 -3417.65 GPRESSURE: 3923 -4031.51 23.3115 -4.09086 20.8309 -4071.3 44.4513 -3.84943 43.1207 -3419.13 ENERGY: 3923 3170.2437 4016.8046 5592.4040 12.1889 -109813.6532 4980.2135 0.0000 0.0000 0.0000 -92041.7985 0.0000 -92041.7985 -92041.7985 0.0000 -3842.2176 -3840.6474 373612.4489 -3842.2176 -3840.6474 PRESSURE: 3924 -4034.9 23.6442 -2.07604 23.6442 -4074.24 42.7612 -2.07604 42.7612 -3417.8 GPRESSURE: 3924 -4029.23 23.3095 -3.65893 21.2276 -4068.48 44.0496 -2.89917 42.5985 -3417.99 ENERGY: 3924 3171.0660 4015.1153 5592.3573 12.0984 -109814.1295 4981.1785 0.0000 0.0000 0.0000 -92042.3141 0.0000 -92042.3141 -92042.3141 0.0000 -3842.3128 -3838.5668 373612.4489 -3842.3128 -3838.5668 PRESSURE: 3925 -4035.98 24.9399 -0.487998 24.9399 -4074.96 41.9677 -0.487998 41.9677 -3418.99 GPRESSURE: 3925 -4024.6 23.3243 -2.76233 22.0592 -4062.88 43.1721 -0.966538 41.4742 -3415.86 ENERGY: 3925 3174.0302 4012.3433 5592.3004 11.9847 -109815.1165 4983.2785 0.0000 0.0000 0.0000 -92041.1795 0.0000 -92041.1795 -92041.1795 0.0000 -3843.3082 -3834.4433 373612.4489 -3843.3082 -3834.4433 LINE MINIMIZER BRACKET: DX 0.000517322 0.00103464 DU -0.515654 1.13457 DUDX -1754.9 -358.317 2439.81 PRESSURE: 3926 -4034.99 23.7932 -1.88675 23.7932 -4074.25 42.6693 -1.88675 42.6693 -3417.87 GPRESSURE: 3926 -4028.67 23.2999 -3.56058 21.3174 -4067.77 43.9423 -2.67482 42.4628 -3417.71 ENERGY: 3926 3171.3359 4014.7303 5592.3477 12.0795 -109814.2418 4981.4248 0.0000 0.0000 0.0000 -92042.3236 0.0000 -92042.3236 -92042.3236 0.0000 -3842.3705 -3838.0495 373612.4489 -3842.3705 -3838.0495 LINE MINIMIZER BRACKET: DX 0.000127408 0.000907236 DU -0.00950855 1.14408 DUDX -358.317 -14.1418 2439.81 PRESSURE: 3927 -4035.04 23.907 -1.75315 23.907 -4074.29 42.617 -1.75315 42.617 -3417.97 GPRESSURE: 3927 -4028.25 23.2997 -3.49053 21.3888 -4067.28 43.8811 -2.5142 42.3804 -3417.54 ENERGY: 3927 3171.5445 4014.4636 5592.3412 12.0669 -109814.3306 4981.6022 0.0000 0.0000 0.0000 -92042.3122 0.0000 -92042.3122 -92042.3122 0.0000 -3842.4303 -3837.6908 373612.4489 -3842.4303 -3837.6908 LINE MINIMIZER BRACKET: DX 0.000127408 9.07236e-05 DU -0.00950855 0.01146 DUDX -358.317 -14.1418 231.034 PRESSURE: 3928 -4035 23.8048 -1.87022 23.8048 -4074.26 42.6654 -1.87022 42.6654 -3417.88 GPRESSURE: 3928 -4028.64 23.3 -3.55036 21.3247 -4067.72 43.9376 -2.65538 42.456 -3417.7 ENERGY: 3928 3171.3562 4014.7033 5592.3470 12.0782 -109814.2546 4981.4424 0.0000 0.0000 0.0000 -92042.3274 0.0000 -92042.3274 -92042.3274 0.0000 -3842.3802 -3838.0178 373612.4489 -3842.3802 -3838.0178 LINE MINIMIZER BRACKET: DX 9.07236e-06 8.16513e-05 DU -0.00379467 0.0152547 DUDX -14.1418 10.3718 231.034 PRESSURE: 3929 -4035 23.8028 -1.87146 23.8028 -4074.26 42.666 -1.87146 42.666 -3417.88 GPRESSURE: 3929 -4028.64 23.2991 -3.55099 21.3231 -4067.73 43.9383 -2.65691 42.4568 -3417.7 ENERGY: 3929 3171.3542 4014.7060 5592.3471 12.0784 -109814.2532 4981.4407 0.0000 0.0000 0.0000 -92042.3269 0.0000 -92042.3269 -92042.3269 0.0000 -3842.3791 -3838.0209 373612.4489 -3842.3791 -3838.0209 LINE MINIMIZER BRACKET: DX 9.07236e-07 8.16513e-05 DU -0.000507148 0.0152547 DUDX 7.9173 10.3718 231.034 PRESSURE: 3930 -4035 23.8048 -1.87022 23.8048 -4074.26 42.6654 -1.87022 42.6654 -3417.88 GPRESSURE: 3930 -4028.64 23.3 -3.55036 21.3247 -4067.72 43.9376 -2.65538 42.4559 -3417.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3930 3171.3562 4014.7033 5592.3470 12.0782 -109814.2546 4981.4424 0.0000 0.0000 0.0000 -92042.3274 0.0000 -92042.3274 -92042.3274 0.0000 -3842.3802 -3838.0178 373612.4489 -3842.3802 -3838.0178 LINE MINIMIZER REDUCING GRADIENT FROM 3417.2 TO 3.4172 PRESSURE: 3931 -4032.82 24.8734 -2.54862 24.8734 -4072.94 42.6619 -2.54862 42.6619 -3418.45 GPRESSURE: 3931 -4027.63 23.4315 -4.25173 21.6991 -4067.55 43.9635 -2.72177 42.1717 -3417.71 ENERGY: 3931 3170.6226 4012.5679 5592.2924 12.0524 -109813.4752 4982.4034 0.0000 0.0000 0.0000 -92043.5365 0.0000 -92043.5365 -92043.5365 0.0000 -3841.4035 -3837.6283 373612.4489 -3841.4035 -3837.6283 PRESSURE: 3932 -4030.91 25.9468 -3.25675 25.9468 -4071.93 42.6464 -3.25675 42.6464 -3419.33 GPRESSURE: 3932 -4026.6 23.5731 -4.96011 22.082 -4067.41 43.99 -2.79418 41.885 -3417.78 ENERGY: 3932 3170.4870 4010.6289 5592.2481 12.0403 -109812.7094 4983.4222 0.0000 0.0000 0.0000 -92043.8828 0.0000 -92043.8828 -92043.8828 0.0000 -3840.7246 -3837.2623 373612.4489 -3840.7246 -3837.2623 PRESSURE: 3933 -4027.96 28.1388 -4.75639 28.1388 -4070.73 42.6589 -4.75639 42.6589 -3421.96 GPRESSURE: 3933 -4024.55 23.9022 -6.39674 22.9208 -4067.16 44.1399 -2.96386 41.3982 -3417.95 ENERGY: 3933 3172.0120 4007.3395 5592.1904 12.0575 -109811.1766 4985.6360 0.0000 0.0000 0.0000 -92041.9412 0.0000 -92041.9412 -92041.9412 0.0000 -3840.2145 -3836.5535 373612.4489 -3840.2145 -3836.5535 LINE MINIMIZER BRACKET: DX 0.000492212 0.000984425 DU -0.346304 1.94158 DUDX -1656.68 105.428 3635.8 PRESSURE: 3934 -4031.1 25.8421 -3.18087 25.8421 -4072 42.6555 -3.18087 42.6555 -3419.24 GPRESSURE: 3934 -4026.71 23.5623 -4.88557 22.0464 -4067.41 43.9949 -2.78328 41.9202 -3417.77 ENERGY: 3934 3170.4737 4010.8139 5592.2521 12.0409 -109812.7834 4983.3177 0.0000 0.0000 0.0000 -92043.8850 0.0000 -92043.8850 -92043.8850 0.0000 -3840.7769 -3837.2962 373612.4489 -3840.7769 -3837.2962 LINE MINIMIZER BRACKET: DX 0.000442991 4.92212e-05 DU -0.348518 0.00221393 DUDX -1656.68 -70.8939 105.428 PRESSURE: 3935 -4031.04 25.8681 -3.19995 25.8681 -4071.97 42.6526 -3.19995 42.6526 -3419.27 GPRESSURE: 3935 -4026.67 23.5594 -4.90433 22.0515 -4067.41 43.9939 -2.78295 41.9094 -3417.78 ENERGY: 3935 3170.4771 4010.7571 5592.2509 12.0407 -109812.7616 4983.3496 0.0000 0.0000 0.0000 -92043.8862 0.0000 -92043.8862 -92043.8862 0.0000 -3840.7616 -3837.2869 373612.4489 -3840.7616 -3837.2869 LINE MINIMIZER BRACKET: DX 1.50574e-05 3.41639e-05 DU -0.0011407 0.00335463 DUDX -70.8939 -16.9582 105.428 PRESSURE: 3936 -4031.03 25.8767 -3.20563 25.8767 -4071.97 42.6538 -3.20563 42.6538 -3419.28 GPRESSURE: 3936 -4026.67 23.5615 -4.90995 22.0551 -4067.41 43.9955 -2.78405 41.9089 -3417.78 ENERGY: 3936 3170.4780 4010.7442 5592.2506 12.0407 -109812.7577 4983.3569 0.0000 0.0000 0.0000 -92043.8874 0.0000 -92043.8874 -92043.8874 0.0000 -3840.7592 -3837.2859 373612.4489 -3840.7592 -3837.2859 LINE MINIMIZER BRACKET: DX 3.41639e-06 3.07475e-05 DU -0.00118137 0.00453601 DUDX -16.9582 -4.72448 105.428 PRESSURE: 3937 -4031.02 25.8839 -3.20743 25.8839 -4071.97 42.6533 -3.20743 42.6533 -3419.28 GPRESSURE: 3937 -4026.66 23.5625 -4.91173 22.0581 -4067.41 43.9948 -2.78172 41.907 -3417.78 ENERGY: 3937 3170.4788 4010.7327 5592.2503 12.0406 -109812.7549 4983.3634 0.0000 0.0000 0.0000 -92043.8891 0.0000 -92043.8891 -92043.8891 0.0000 -3840.7578 -3837.2854 373612.4489 -3840.7578 -3837.2854 LINE MINIMIZER BRACKET: DX 3.07475e-06 2.76727e-05 DU -0.00174131 0.00627732 DUDX -4.72448 6.28332 105.428 PRESSURE: 3938 -4031.02 25.8832 -3.20698 25.8832 -4071.97 42.6533 -3.20698 42.6533 -3419.28 GPRESSURE: 3938 -4026.66 23.5624 -4.91129 22.0578 -4067.41 43.9947 -2.7817 41.9071 -3417.78 ENERGY: 3938 3170.4787 4010.7338 5592.2504 12.0406 -109812.7555 4983.3627 0.0000 0.0000 0.0000 -92043.8892 0.0000 -92043.8892 -92043.8892 0.0000 -3840.7581 -3837.2857 373612.4489 -3840.7581 -3837.2857 LINE MINIMIZER BRACKET: DX 2.76727e-06 3.07475e-07 DU -0.00181025 6.89443e-05 DUDX -4.72448 5.18211 6.28332 PRESSURE: 3939 -4031.02 25.8835 -3.20647 25.8835 -4071.97 42.6534 -3.20647 42.6534 -3419.28 GPRESSURE: 3939 -4026.66 23.5631 -4.91067 22.0584 -4067.41 43.9949 -2.78155 41.9074 -3417.78 ENERGY: 3939 3170.4786 4010.7349 5592.2504 12.0406 -109812.7552 4983.3622 0.0000 0.0000 0.0000 -92043.8885 0.0000 -92043.8885 -92043.8885 0.0000 -3840.7578 -3837.2853 373612.4489 -3840.7578 -3837.2853 LINE MINIMIZER BRACKET: DX 2.76727e-07 3.07475e-07 DU -0.00062437 6.89443e-05 DUDX 4.19076 5.18211 6.28332 PRESSURE: 3940 -4031.02 25.8832 -3.20698 25.8832 -4071.97 42.6533 -3.20698 42.6533 -3419.28 GPRESSURE: 3940 -4026.66 23.5624 -4.91128 22.0578 -4067.41 43.9947 -2.78171 41.9071 -3417.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3940 3170.4787 4010.7338 5592.2504 12.0406 -109812.7555 4983.3627 0.0000 0.0000 0.0000 -92043.8892 0.0000 -92043.8892 -92043.8892 0.0000 -3840.7581 -3837.2856 373612.4489 -3840.7581 -3837.2856 LINE MINIMIZER REDUCING GRADIENT FROM 3078.33 TO 3.07833 PRESSURE: 3941 -4034.06 25.3186 -3.39037 25.3186 -4070.82 42.5175 -3.39037 42.5175 -3419.79 GPRESSURE: 3941 -4028.48 23.2715 -4.59213 21.858 -4066.64 44.516 -2.43079 41.5888 -3417.44 ENERGY: 3941 3170.7040 4009.7074 5592.1488 12.1032 -109813.9536 4984.1732 0.0000 0.0000 0.0000 -92045.1170 0.0000 -92045.1170 -92045.1170 0.0000 -3841.5545 -3837.5210 373612.4489 -3841.5545 -3837.5210 PRESSURE: 3942 -4037.33 24.7259 -3.57339 24.7259 -4069.82 42.3729 -3.57339 42.3729 -3420.52 GPRESSURE: 3942 -4030.27 22.9577 -4.25565 21.6365 -4065.79 45.0421 -2.06279 41.2698 -3417.1 ENERGY: 3942 3171.3022 4008.8292 5592.0559 12.1768 -109815.1237 4985.0317 0.0000 0.0000 0.0000 -92045.7279 0.0000 -92045.7279 -92045.7279 0.0000 -3842.5553 -3837.7211 373612.4489 -3842.5553 -3837.7211 PRESSURE: 3943 -4044.82 23.559 -3.95515 23.559 -4068.74 42.0602 -3.95515 42.0602 -3422.75 GPRESSURE: 3943 -4034.06 22.3413 -3.54588 21.2223 -4064.32 46.1176 -1.29777 40.6297 -3416.45 ENERGY: 3943 3173.6191 4007.5179 5591.8962 12.3571 -109817.6374 4986.8951 0.0000 0.0000 0.0000 -92045.3519 0.0000 -92045.3519 -92045.3519 0.0000 -3845.4351 -3838.2765 373612.4489 -3845.4351 -3838.2765 LINE MINIMIZER BRACKET: DX 0.000504863 0.00100973 DU -0.610904 0.375985 DUDX -1930.79 -781.372 1523.86 PRESSURE: 3944 -4039.74 24.3436 -3.6944 24.3436 -4069.35 42.2656 -3.6944 42.2656 -3421.2 GPRESSURE: 3944 -4031.55 22.7598 -4.01558 21.5058 -4065.29 45.3981 -1.80194 41.0455 -3416.91 ENERGY: 3944 3171.9194 4008.3187 5591.9979 12.2330 -109815.9760 4985.6406 0.0000 0.0000 0.0000 -92045.8664 0.0000 -92045.8664 -92045.8664 0.0000 -3843.4274 -3837.9152 373612.4489 -3843.4274 -3837.9152 LINE MINIMIZER BRACKET: DX 0.00034192 0.000667805 DU -0.138469 0.514454 DUDX -781.372 -1.88895 1523.86 LINE MINIMIZER REDUCING GRADIENT FROM 3181.1 TO 3.1811 PRESSURE: 3945 -4041.72 24.4644 -5.65052 24.4644 -4072.47 42.7527 -5.65052 42.7527 -3427.48 GPRESSURE: 3945 -4031.58 23.7789 -5.24994 22.9485 -4065.64 45.2116 -3.03396 40.5401 -3420.37 ENERGY: 3945 3172.7492 4008.9176 5591.9022 12.3229 -109819.4833 4986.5225 0.0000 0.0000 0.0000 -92047.0688 0.0000 -92047.0688 -92047.0688 0.0000 -3847.2233 -3839.1974 373612.4489 -3847.2233 -3839.1974 PRESSURE: 3946 -4043.97 24.58 -7.62701 24.58 -4075.84 43.2224 -7.62701 43.2224 -3434.08 GPRESSURE: 3946 -4031.64 24.8011 -6.48681 24.3953 -4066 45.0168 -4.26032 40.0246 -3423.92 ENERGY: 3946 3174.0175 4009.6663 5591.8183 12.4334 -109823.0288 4987.4510 0.0000 0.0000 0.0000 -92047.6424 0.0000 -92047.6424 -92047.6424 0.0000 -3851.2988 -3840.5197 373612.4489 -3851.2988 -3840.5197 PRESSURE: 3947 -4049.13 24.7513 -11.5901 24.7513 -4083.24 44.2529 -11.5901 44.2529 -3447.92 GPRESSURE: 3947 -4031.69 26.8103 -8.8964 27.2692 -4066.64 44.7582 -6.66426 39.1133 -3430.97 ENERGY: 3947 3177.8722 4011.6130 5591.6853 12.7152 -109830.0535 4989.4511 0.0000 0.0000 0.0000 -92046.7166 0.0000 -92046.7166 -92046.7166 0.0000 -3860.0988 -3843.1008 373612.4489 -3860.0988 -3843.1008 LINE MINIMIZER BRACKET: DX 0.000480355 0.000960711 DU -0.573561 0.925708 DUDX -1815.54 -447.938 2295.41 PRESSURE: 3948 -4044.71 24.6287 -8.27434 24.6287 -4076.96 43.373 -8.27434 43.373 -3436.19 GPRESSURE: 3948 -4031.63 25.1385 -6.89266 24.8715 -4066.11 44.9597 -4.66619 39.8649 -3425.02 ENERGY: 3948 3174.5118 4009.9352 5591.7940 12.4727 -109824.1323 4987.7555 0.0000 0.0000 0.0000 -92047.6631 0.0000 -92047.6631 -92047.6631 0.0000 -3852.6199 -3840.9171 373612.4489 -3852.6199 -3840.9171 LINE MINIMIZER BRACKET: DX 0.00015244 0.000808271 DU -0.0207156 0.946423 DUDX -447.938 -13.3759 2295.41 PRESSURE: 3949 -4045.12 24.6512 -8.61205 24.6512 -4077.59 43.4776 -8.61205 43.4776 -3437.35 GPRESSURE: 3949 -4031.63 25.3147 -7.10113 25.12 -4066.2 44.9541 -4.87432 39.8061 -3425.62 ENERGY: 3949 3174.7918 4010.0839 5591.7817 12.4943 -109824.7382 4987.9190 0.0000 0.0000 0.0000 -92047.6675 0.0000 -92047.6675 -92047.6675 0.0000 -3853.3516 -3841.1500 373612.4489 -3853.3516 -3841.1500 LINE MINIMIZER BRACKET: DX 8.08271e-05 0.000727444 DU -0.00446147 0.950885 DUDX -13.3759 217.182 2295.41 PRESSURE: 3950 -4044.96 24.6409 -8.47967 24.6409 -4077.33 43.4277 -8.47967 43.4277 -3436.89 GPRESSURE: 3950 -4031.63 25.2427 -7.02054 25.0197 -4066.15 44.9487 -4.79403 39.821 -3425.38 TIMING: 3950 CPU: 645.088, 0.165936/step Wall: 645.088, 0.165936/step, 0.00230467 hours remaining, 2588.011719 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 3174.6787 4010.0241 5591.7866 12.4856 -109824.4953 4987.8537 0.0000 0.0000 0.0000 -92047.6666 0.0000 -92047.6666 -92047.6666 0.0000 -3853.0576 -3841.0556 373612.4489 -3853.0576 -3841.0556 LINE MINIMIZER BRACKET: DX 3.22237e-05 0.000727444 DU -0.000901632 0.950885 DUDX 125.267 217.182 2295.41 PRESSURE: 3951 -4045.12 24.6512 -8.61205 24.6512 -4077.59 43.4776 -8.61205 43.4776 -3437.35 GPRESSURE: 3951 -4031.63 25.3147 -7.10113 25.12 -4066.2 44.9541 -4.87432 39.8061 -3425.62 ENERGY: 3951 3174.7918 4010.0839 5591.7817 12.4943 -109824.7382 4987.9190 0.0000 0.0000 0.0000 -92047.6675 0.0000 -92047.6675 -92047.6675 0.0000 -3853.3516 -3841.1500 373612.4489 -3853.3516 -3841.1500 LINE MINIMIZER REDUCING GRADIENT FROM 3029.64 TO 3.02964 PRESSURE: 3952 -4042.15 23.3932 -7.81557 23.3932 -4074.44 42.7647 -7.81557 42.7647 -3434.51 GPRESSURE: 3952 -4031.63 24.085 -6.21563 24.2538 -4063.55 44.5672 -4.43478 39.854 -3422.73 ENERGY: 3952 3173.8854 4011.4395 5591.7383 12.4992 -109827.0023 4988.7013 0.0000 0.0000 0.0000 -92048.7386 0.0000 -92048.7386 -92048.7386 0.0000 -3850.3673 -3839.3029 373612.4489 -3850.3673 -3839.3029 PRESSURE: 3953 -4039.5 22.1419 -7.09857 22.1419 -4071.59 42.0497 -7.09857 42.0497 -3431.87 GPRESSURE: 3953 -4031.7 22.8575 -5.39747 23.3894 -4060.97 44.1881 -4.05723 39.9043 -3419.8 ENERGY: 3953 3173.4213 4012.9421 5591.7035 12.5149 -109829.2973 4989.5251 0.0000 0.0000 0.0000 -92049.1903 0.0000 -92049.1903 -92049.1903 0.0000 -3847.6505 -3837.4917 373612.4489 -3847.6505 -3837.4917 PRESSURE: 3954 -4034.88 19.703 -5.59833 19.703 -4066.57 40.5282 -5.59833 40.5282 -3427.26 GPRESSURE: 3954 -4031.86 20.4533 -3.62193 21.727 -4055.79 43.3792 -3.17737 39.9424 -3413.97 ENERGY: 3954 3173.8207 4016.3885 5591.6593 12.5786 -109833.8734 4991.3007 0.0000 0.0000 0.0000 -92048.1255 0.0000 -92048.1255 -92048.1255 0.0000 -3842.9050 -3833.8724 373612.4489 -3842.9050 -3833.8724 LINE MINIMIZER BRACKET: DX 0.000465104 0.000930208 DU -0.451734 1.06485 DUDX -1657.9 -284.415 2467.98 PRESSURE: 3955 -4038.97 21.8985 -6.93903 21.8985 -4071.05 41.8976 -6.93903 41.8976 -3431.37 GPRESSURE: 3955 -4031.7 22.6176 -5.21525 23.2229 -4060.45 44.1049 -3.96297 39.9068 -3419.23 ENERGY: 3955 3173.3816 4013.2602 5591.6976 12.5193 -109829.7520 4989.6949 0.0000 0.0000 0.0000 -92049.1983 0.0000 -92049.1983 -92049.1983 0.0000 -3847.1309 -3837.1258 373612.4489 -3847.1309 -3837.1258 LINE MINIMIZER BRACKET: DX 9.30208e-05 0.000837187 DU -0.00799743 1.07285 DUDX -284.415 -9.57308 2467.98 PRESSURE: 3956 -4038.52 21.6633 -6.78378 21.6633 -4070.55 41.7562 -6.78378 41.7562 -3430.91 GPRESSURE: 3956 -4031.71 22.3868 -5.03601 23.0584 -4059.97 44.0266 -3.86675 39.9052 -3418.68 ENERGY: 3956 3173.3610 4013.5516 5591.6925 12.5237 -109830.1513 4989.8492 0.0000 0.0000 0.0000 -92049.1733 0.0000 -92049.1733 -92049.1733 0.0000 -3846.6609 -3836.7868 373612.4489 -3846.6609 -3836.7868 LINE MINIMIZER BRACKET: DX 9.30208e-05 8.37187e-05 DU -0.00799743 0.0250537 DUDX -284.415 -9.57308 237.836 PRESSURE: 3957 -4038.92 21.8779 -6.92525 21.8779 -4070.98 41.8826 -6.92525 41.8826 -3431.32 GPRESSURE: 3957 -4031.69 22.5974 -5.19869 23.2094 -4060.39 44.0958 -3.95568 39.9064 -3419.17 ENERGY: 3957 3173.3789 4013.2892 5591.6971 12.5197 -109829.7849 4989.7103 0.0000 0.0000 0.0000 -92049.1897 0.0000 -92049.1897 -92049.1897 0.0000 -3847.0762 -3837.0845 373612.4489 -3847.0762 -3837.0845 LINE MINIMIZER BRACKET: DX 9.30208e-05 8.37187e-06 DU -0.00799743 0.00863061 DUDX -284.415 -9.57308 15.1557 PRESSURE: 3958 -4038.97 21.8953 -6.93642 21.8953 -4071.04 41.897 -6.93642 41.897 -3431.37 GPRESSURE: 3958 -4031.7 22.6142 -5.2124 23.2204 -4060.44 44.1049 -3.96094 39.9077 -3419.22 ENERGY: 3958 3173.3814 4013.2631 5591.6975 12.5194 -109829.7547 4989.6965 0.0000 0.0000 0.0000 -92049.1969 0.0000 -92049.1969 -92049.1969 0.0000 -3847.1248 -3837.1211 373612.4489 -3847.1248 -3837.1211 LINE MINIMIZER BRACKET: DX 9.30208e-05 8.37187e-07 DU -0.00799743 0.00143716 DUDX -284.415 -9.57308 -7.09907 PRESSURE: 3959 -4038.97 21.8985 -6.93903 21.8985 -4071.05 41.8976 -6.93903 41.8976 -3431.37 GPRESSURE: 3959 -4031.7 22.6176 -5.21526 23.2229 -4060.45 44.1049 -3.96297 39.9068 -3419.23 ENERGY: 3959 3173.3816 4013.2602 5591.6976 12.5193 -109829.7520 4989.6949 0.0000 0.0000 0.0000 -92049.1983 0.0000 -92049.1983 -92049.1983 0.0000 -3847.1309 -3837.1258 373612.4489 -3847.1309 -3837.1258 LINE MINIMIZER REDUCING GRADIENT FROM 3167.34 TO 3.16734 PRESSURE: 3960 -4032.33 21.8763 -5.84503 21.8763 -4063.83 41.9775 -5.84503 41.9775 -3424.9 GPRESSURE: 3960 -4030.69 22.3575 -4.60338 23.5363 -4058.65 44.8771 -3.97771 41.3892 -3418.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3960 3171.1634 4014.7734 5591.6776 12.4246 -109830.8274 4990.4339 0.0000 0.0000 0.0000 -92050.3545 0.0000 -92050.3545 -92050.3545 0.0000 -3840.3526 -3835.8244 373612.4489 -3840.3526 -3835.8244 PRESSURE: 3961 -4025.81 21.8667 -4.79851 21.8667 -4056.79 42.1067 -4.79851 42.1067 -3418.62 GPRESSURE: 3961 -4029.57 22.1037 -4.02552 23.8582 -4056.79 45.7083 -4.02003 42.9286 -3417.04 ENERGY: 3961 3169.3659 4016.4338 5591.6683 12.3425 -109831.8450 4991.2120 0.0000 0.0000 0.0000 -92050.8224 0.0000 -92050.8224 -92050.8224 0.0000 -3833.7425 -3834.4681 373612.4489 -3833.7425 -3834.4681 PRESSURE: 3962 -4013.6 21.882 -2.69069 21.882 -4043.67 42.3039 -2.69069 42.3039 -3406.93 GPRESSURE: 3962 -4027.49 21.6281 -2.80001 24.5369 -4053.38 47.3451 -4.04351 45.9697 -3415.04 ENERGY: 3962 3167.0323 4020.1964 5591.6821 12.2167 -109834.0703 4992.8888 0.0000 0.0000 0.0000 -92050.0540 0.0000 -92050.0540 -92050.0540 0.0000 -3821.3998 -3831.9704 373612.4489 -3821.3998 -3831.9704 LINE MINIMIZER BRACKET: DX 0.000460317 0.000920633 DU -0.467918 0.768451 DUDX -1820.39 -472.258 2229.96 PRESSURE: 3963 -4023.52 21.8846 -4.40628 21.8846 -4054.36 42.1355 -4.40628 42.1355 -3416.46 GPRESSURE: 3963 -4029.18 22.0331 -3.79832 23.9942 -4056.18 45.993 -4.01782 43.4671 -3416.69 ENERGY: 3963 3168.8198 4017.0700 5591.6676 12.3160 -109832.2484 4991.5029 0.0000 0.0000 0.0000 -92050.8721 0.0000 -92050.8721 -92050.8721 0.0000 -3831.4469 -3834.0166 373612.4489 -3831.4469 -3834.0166 LINE MINIMIZER BRACKET: DX 0.000166332 0.000754302 DU -0.0496778 0.818129 DUDX -472.258 15.3693 2229.96 PRESSURE: 3964 -4023.75 21.887 -4.44723 21.887 -4054.6 42.1287 -4.44723 42.1287 -3416.68 GPRESSURE: 3964 -4029.22 22.0442 -3.82306 23.9849 -4056.24 45.9605 -4.01984 43.4097 -3416.73 ENERGY: 3964 3168.8719 4017.0055 5591.6676 12.3186 -109832.2079 4991.4736 0.0000 0.0000 0.0000 -92050.8707 0.0000 -92050.8707 -92050.8707 0.0000 -3831.6750 -3834.0615 373612.4489 -3831.6750 -3834.0615 LINE MINIMIZER BRACKET: DX 1.66332e-05 0.000754302 DU -0.00147236 0.818129 DUDX -33.4122 15.3693 2229.96 PRESSURE: 3965 -4023.54 21.8847 -4.40916 21.8847 -4054.38 42.1339 -4.40916 42.1339 -3416.48 GPRESSURE: 3965 -4029.18 22.0342 -3.79958 23.9932 -4056.19 45.9889 -4.01684 43.4605 -3416.7 ENERGY: 3965 3168.8250 4017.0635 5591.6676 12.3163 -109832.2450 4991.5000 0.0000 0.0000 0.0000 -92050.8726 0.0000 -92050.8726 -92050.8726 0.0000 -3831.4705 -3834.0218 373612.4489 -3831.4705 -3834.0218 LINE MINIMIZER BRACKET: DX 1.49698e-05 1.66332e-06 DU -0.00199526 0.000522898 DUDX -33.4122 10.4959 15.3693 PRESSURE: 3966 -4023.56 21.8853 -4.41302 21.8853 -4054.4 42.132 -4.41302 42.132 -3416.5 GPRESSURE: 3966 -4029.18 22.0355 -3.80191 23.9926 -4056.19 45.9848 -4.01715 43.4541 -3416.7 ENERGY: 3966 3168.8297 4017.0577 5591.6676 12.3165 -109832.2404 4991.4973 0.0000 0.0000 0.0000 -92050.8716 0.0000 -92050.8716 -92050.8716 0.0000 -3831.4899 -3834.0249 373612.4489 -3831.4899 -3834.0249 LINE MINIMIZER BRACKET: DX 1.49698e-06 1.66332e-06 DU -0.00107001 0.000522898 DUDX 6.10767 10.4959 15.3693 PRESSURE: 3967 -4023.54 21.8847 -4.40916 21.8847 -4054.38 42.1339 -4.40916 42.1339 -3416.48 GPRESSURE: 3967 -4029.18 22.0341 -3.79959 23.9932 -4056.19 45.9889 -4.01684 43.4605 -3416.7 ENERGY: 3967 3168.8250 4017.0635 5591.6676 12.3163 -109832.2450 4991.5000 0.0000 0.0000 0.0000 -92050.8726 0.0000 -92050.8726 -92050.8726 0.0000 -3831.4705 -3834.0218 373612.4489 -3831.4705 -3834.0218 LINE MINIMIZER REDUCING GRADIENT FROM 3196.91 TO 3.19691 PRESSURE: 3968 -4018.36 20.7494 -4.63524 20.7494 -4049.7 43.5957 -4.63524 43.5957 -3411.62 GPRESSURE: 3968 -4026.77 21.6908 -3.85364 24.1381 -4055.44 46.8956 -4.11599 44.6548 -3416.87 ENERGY: 3968 3167.5666 4018.4675 5591.6525 12.2266 -109834.2225 4992.2794 0.0000 0.0000 0.0000 -92052.0298 0.0000 -92052.0298 -92052.0298 0.0000 -3826.5573 -3833.0231 373612.4489 -3826.5573 -3833.0231 PRESSURE: 3969 -4013.37 19.5665 -4.85356 19.5665 -4045.24 45.0085 -4.85356 45.0085 -3406.99 GPRESSURE: 3969 -4024.33 21.3016 -3.88654 24.2306 -4054.7 47.7609 -4.19635 45.8071 -3417.05 ENERGY: 3969 3166.6787 4020.0101 5591.6481 12.1515 -109836.1975 4993.0970 0.0000 0.0000 0.0000 -92052.6120 0.0000 -92052.6120 -92052.6120 0.0000 -3821.8663 -3832.0264 373612.4489 -3821.8663 -3832.0264 PRESSURE: 3970 -4004.17 17.2886 -5.3268 17.2886 -4036.92 47.8563 -5.3268 47.8563 -3398.46 GPRESSURE: 3970 -4019.55 20.6035 -3.95579 24.5104 -4053.17 49.5456 -4.35297 48.1576 -3417.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3970 3166.0154 4023.5111 5591.6718 12.0453 -109840.1733 4994.8505 0.0000 0.0000 0.0000 -92052.0793 0.0000 -92052.0793 -92052.0793 0.0000 -3813.1814 -3830.0742 373612.4489 -3813.1814 -3830.0742 LINE MINIMIZER BRACKET: DX 0.000445249 0.000890498 DU -0.582167 0.532695 DUDX -1932.05 -664.935 1877.43 PRESSURE: 3971 -4010.84 18.9457 -4.9683 18.9457 -4042.95 45.7501 -4.9683 45.7501 -3404.64 GPRESSURE: 3971 -4023.04 21.0968 -3.90202 24.2836 -4054.29 48.2206 -4.23241 46.4118 -3417.15 ENERGY: 3971 3166.3603 4020.8779 5591.6502 12.1179 -109837.2282 4993.5430 0.0000 0.0000 0.0000 -92052.6790 0.0000 -92052.6790 -92052.6790 0.0000 -3819.4775 -3831.4953 373612.4489 -3819.4775 -3831.4953 LINE MINIMIZER BRACKET: DX 0.000234386 0.000656111 DU -0.067033 0.599728 DUDX -664.935 2.94622 1877.43 LINE MINIMIZER REDUCING GRADIENT FROM 2818.25 TO 2.81825 PRESSURE: 3972 -4012.15 18.4742 -5.1978 18.4742 -4045.3 45.441 -5.1978 45.441 -3404.13 GPRESSURE: 3972 -4022.86 21.3975 -4.438 24.7483 -4054.31 47.3972 -4.98652 45.6453 -3414.63 ENERGY: 3972 3167.1337 4021.4514 5591.6384 12.1041 -109840.4609 4994.4381 0.0000 0.0000 0.0000 -92053.6951 0.0000 -92053.6951 -92053.6951 0.0000 -3820.5253 -3830.6024 373612.4489 -3820.5253 -3830.6024 PRESSURE: 3973 -4013.72 18.0018 -5.46845 18.0018 -4047.92 45.1069 -5.46845 45.1069 -3403.89 GPRESSURE: 3973 -4022.75 21.6924 -5.00387 25.2063 -4054.41 46.561 -5.76789 44.8648 -3412.19 ENERGY: 3973 3168.2776 4022.1571 5591.6316 12.0969 -109843.7595 4995.3681 0.0000 0.0000 0.0000 -92054.2281 0.0000 -92054.2281 -92054.2281 0.0000 -3821.8419 -3829.7835 373612.4489 -3821.8419 -3829.7835 PRESSURE: 3974 -4017.32 17.0671 -5.96746 17.0671 -4053.73 44.4444 -5.96746 44.4444 -3403.97 GPRESSURE: 3974 -4022.39 22.2831 -6.05022 26.1209 -4054.59 44.9159 -7.25521 43.3203 -3407.28 ENERGY: 3974 3171.6777 4023.9646 5591.6328 12.1025 -109850.2917 4997.3363 0.0000 0.0000 0.0000 -92053.5779 0.0000 -92053.5779 -92053.5779 0.0000 -3825.0085 -3828.0866 373612.4489 -3825.0085 -3828.0866 LINE MINIMIZER BRACKET: DX 0.000462867 0.000925734 DU -0.533003 0.650262 DUDX -1644.65 -469.325 1888.75 PRESSURE: 3975 -4014.38 17.7999 -5.5573 17.7999 -4049 44.9779 -5.5573 44.9779 -3403.83 GPRESSURE: 3975 -4022.68 21.7971 -5.20715 25.3762 -4054.42 46.2329 -6.05858 44.5546 -3411.2 ENERGY: 3975 3168.8397 4022.4768 5591.6302 12.0959 -109845.0598 4995.7506 0.0000 0.0000 0.0000 -92054.2666 0.0000 -92054.2666 -92054.2666 0.0000 -3822.4040 -3829.4343 373612.4489 -3822.4040 -3829.4343 LINE MINIMIZER BRACKET: DX 0.000185393 0.000740341 DU -0.0384327 0.688695 DUDX -469.325 2.05729 1888.75 LINE MINIMIZER REDUCING GRADIENT FROM 2832.3 TO 2.8323 PRESSURE: 3976 -4015 18.3834 -3.91347 18.3834 -4051.19 45.5514 -3.91347 45.5514 -3406.48 GPRESSURE: 3976 -4021.75 21.1992 -4.49652 24.7744 -4054.77 46.6167 -5.8202 45.0718 -3411.24 ENERGY: 3976 3169.3026 4021.5707 5591.6246 12.1339 -109846.5075 4996.5775 0.0000 0.0000 0.0000 -92055.2981 0.0000 -92055.2981 -92055.2981 0.0000 -3824.2225 -3829.2549 373612.4489 -3824.2225 -3829.2549 PRESSURE: 3977 -4015.86 18.9545 -2.32373 18.9545 -4053.63 46.1528 -2.32373 46.1528 -3409.32 GPRESSURE: 3977 -4020.87 20.5851 -3.8266 24.156 -4055.19 47.0319 -5.62745 45.6248 -3411.31 ENERGY: 3977 3170.0499 4020.7775 5591.6253 12.1810 -109847.9920 4997.4369 0.0000 0.0000 0.0000 -92055.9213 0.0000 -92055.9213 -92055.9213 0.0000 -3826.2674 -3829.1218 373612.4489 -3826.2674 -3829.1218 PRESSURE: 3978 -4017.99 20.139 0.899414 20.139 -4059.08 47.2418 0.899414 47.2418 -3415.48 GPRESSURE: 3978 -4018.98 19.3793 -2.4115 22.9512 -4056.05 47.7794 -5.17126 46.6439 -3411.37 ENERGY: 3978 3172.3981 4019.5294 5591.6457 12.3026 -109850.8951 4999.2567 0.0000 0.0000 0.0000 -92055.7626 0.0000 -92055.7626 -92055.7626 0.0000 -3830.8493 -3828.7993 373612.4489 -3830.8493 -3828.7993 LINE MINIMIZER BRACKET: DX 0.000447854 0.000895709 DU -0.62324 0.158774 DUDX -1848.21 -862.576 1115.19 PRESSURE: 3979 -4016.65 19.4327 -0.993528 19.4327 -4055.74 46.6283 -0.993528 46.6283 -3411.79 GPRESSURE: 3979 -4020.09 20.0746 -3.25097 23.6457 -4055.49 47.3618 -5.4498 46.0653 -3411.34 ENERGY: 3979 3170.8857 4020.2051 5591.6307 12.2270 -109849.1799 4998.1751 0.0000 0.0000 0.0000 -92056.0563 0.0000 -92056.0563 -92056.0563 0.0000 -3828.0603 -3828.9693 373612.4489 -3828.0603 -3828.9693 LINE MINIMIZER BRACKET: DX 0.000371509 0.0005242 DU -0.13495 0.293724 DUDX -862.576 -43.3378 1115.19 PRESSURE: 3980 -4016.78 19.4905 -0.791154 19.4905 -4056.07 46.6919 -0.791154 46.6919 -3412.14 GPRESSURE: 3980 -4019.98 19.9929 -3.15416 23.5635 -4055.55 47.4061 -5.40913 46.1246 -3411.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3980 3171.0194 4020.1305 5591.6318 12.2340 -109849.3537 4998.2812 0.0000 0.0000 0.0000 -92056.0568 0.0000 -92056.0568 -92056.0568 0.0000 -3828.3302 -3828.9550 373612.4489 -3828.3302 -3828.9550 LINE MINIMIZER BRACKET: DX 5.242e-05 0.00047178 DU -0.000511934 0.294236 DUDX -43.3378 72.2954 1115.19 PRESSURE: 3981 -4016.72 19.4534 -0.879233 19.4534 -4055.92 46.6701 -0.879233 46.6701 -3411.98 GPRESSURE: 3981 -4020.02 20.0176 -3.19567 23.5882 -4055.51 47.3931 -5.42608 46.1047 -3411.34 ENERGY: 3981 3170.9600 4020.1632 5591.6313 12.2309 -109849.2730 4998.2344 0.0000 0.0000 0.0000 -92056.0532 0.0000 -92056.0532 -92056.0532 0.0000 -3828.2067 -3828.9574 373612.4489 -3828.2067 -3828.9574 LINE MINIMIZER BRACKET: DX 2.30908e-05 0.00047178 DU -0.00363097 0.294236 DUDX 21.3678 72.2954 1115.19 PRESSURE: 3982 -4016.78 19.4905 -0.791154 19.4905 -4056.07 46.6919 -0.791154 46.6919 -3412.14 GPRESSURE: 3982 -4019.98 19.9929 -3.15416 23.5635 -4055.55 47.4061 -5.40913 46.1246 -3411.34 ENERGY: 3982 3171.0194 4020.1305 5591.6318 12.2340 -109849.3537 4998.2812 0.0000 0.0000 0.0000 -92056.0568 0.0000 -92056.0568 -92056.0568 0.0000 -3828.3302 -3828.9550 373612.4489 -3828.3302 -3828.9550 LINE MINIMIZER REDUCING GRADIENT FROM 3567.67 TO 3.56767 PRESSURE: 3983 -4018.31 21.9825 -1.06513 21.9825 -4055.02 43.3459 -1.06513 43.3459 -3410.15 GPRESSURE: 3983 -4020.31 21.7159 -3.33125 25.2455 -4054.9 44.308 -5.51736 43.3212 -3410.13 ENERGY: 3983 3170.5719 4018.3606 5591.6056 12.2774 -109849.0573 4999.0809 0.0000 0.0000 0.0000 -92057.1609 0.0000 -92057.1609 -92057.1609 0.0000 -3827.8270 -3828.4468 373612.4489 -3827.8270 -3828.4468 PRESSURE: 3984 -4020.07 24.4643 -1.35019 24.4643 -4054.22 40.0249 -1.35019 40.0249 -3408.39 GPRESSURE: 3984 -4020.63 23.4223 -3.49907 26.9125 -4054.27 41.2469 -5.62019 40.5494 -3408.92 ENERGY: 3984 3170.5024 4016.7094 5591.5871 12.3290 -109848.7611 4999.9224 0.0000 0.0000 0.0000 -92057.7109 0.0000 -92057.7109 -92057.7109 0.0000 -3827.5608 -3827.9420 373612.4489 -3827.5608 -3827.9420 PRESSURE: 3985 -4024.23 29.5511 -1.9115 29.5511 -4053.29 33.3324 -1.9115 33.3324 -3405.62 GPRESSURE: 3985 -4021.21 26.9313 -3.79903 30.3443 -4053.01 35.1039 -5.77031 34.9855 -3406.54 ENERGY: 3985 3171.4993 4013.7629 5591.5728 12.4564 -109848.1497 5001.7358 0.0000 0.0000 0.0000 -92057.1225 0.0000 -92057.1225 -92057.1225 0.0000 -3827.7151 -3826.9205 373612.4489 -3827.7151 -3826.9205 LINE MINIMIZER BRACKET: DX 0.000387503 0.000775006 DU -0.550015 0.588405 DUDX -2150.9 -730.674 2123.38 PRESSURE: 3986 -4021.05 25.719 -1.49019 25.719 -4053.94 38.3665 -1.49019 38.3665 -3407.61 GPRESSURE: 3986 -4020.82 24.2914 -3.58086 27.7643 -4053.99 39.7183 -5.66646 39.1648 -3408.33 ENERGY: 3986 3170.6066 4015.9429 5591.5807 12.3572 -109848.6323 5000.3507 0.0000 0.0000 0.0000 -92057.7941 0.0000 -92057.7941 -92057.7941 0.0000 -3827.5336 -3827.7123 373612.4489 -3827.5336 -3827.7123 LINE MINIMIZER BRACKET: DX 0.000190039 0.000584968 DU -0.0831382 0.671543 DUDX -730.674 -32.6091 2123.38 PRESSURE: 3987 -4021.32 26.1112 -1.54179 26.1112 -4053.83 37.8641 -1.54179 37.8641 -3407.38 GPRESSURE: 3987 -4020.83 24.566 -3.61344 28.0312 -4053.87 39.257 -5.6878 38.7461 -3408.14 ENERGY: 3987 3170.6570 4015.7127 5591.5792 12.3663 -109848.5644 5000.4847 0.0000 0.0000 0.0000 -92057.7645 0.0000 -92057.7645 -92057.7645 0.0000 -3827.5074 -3827.6126 373612.4489 -3827.5074 -3827.6126 LINE MINIMIZER BRACKET: DX 0.000190039 5.84968e-05 DU -0.0831382 0.0295987 DUDX -730.674 -32.6091 182.525 PRESSURE: 3988 -4021.08 25.7607 -1.49224 25.7607 -4053.93 38.3141 -1.49224 38.3141 -3407.59 GPRESSURE: 3988 -4020.82 24.3213 -3.58126 27.794 -4053.98 39.6701 -5.66536 39.1207 -3408.31 ENERGY: 3988 3170.6113 4015.9198 5591.5806 12.3581 -109848.6281 5000.3641 0.0000 0.0000 0.0000 -92057.7943 0.0000 -92057.7943 -92057.7943 0.0000 -3827.5334 -3827.7050 373612.4489 -3827.5334 -3827.7050 LINE MINIMIZER BRACKET: DX 5.84968e-06 5.26471e-05 DU -0.00017239 0.0297711 DUDX -32.6091 -11.1399 182.525 PRESSURE: 3989 -4021.1 25.7982 -1.49729 25.7982 -4053.92 38.2675 -1.49729 38.2675 -3407.57 GPRESSURE: 3989 -4020.82 24.3482 -3.58451 27.8203 -4053.97 39.6272 -5.66779 39.0814 -3408.3 ENERGY: 3989 3170.6155 4015.8990 5591.5804 12.3589 -109848.6237 5000.3761 0.0000 0.0000 0.0000 -92057.7937 0.0000 -92057.7937 -92057.7937 0.0000 -3827.5326 -3827.6979 373612.4489 -3827.5326 -3827.6979 LINE MINIMIZER BRACKET: DX 5.84968e-06 5.26471e-06 DU -0.00017239 0.000538033 DUDX -32.6091 -11.1399 8.24953 PRESSURE: 3990 -4021.08 25.7642 -1.49281 25.7642 -4053.93 38.3085 -1.49281 38.3085 -3407.59 GPRESSURE: 3990 -4020.82 24.3237 -3.58167 27.7964 -4053.98 39.6648 -5.66567 39.1158 -3408.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3990 3170.6117 4015.9177 5591.5806 12.3582 -109848.6269 5000.3653 0.0000 0.0000 0.0000 -92057.7934 0.0000 -92057.7934 -92057.7934 0.0000 -3827.5325 -3827.7035 373612.4489 -3827.5325 -3827.7035 LINE MINIMIZER BRACKET: DX 5.84968e-06 5.26471e-07 DU -0.00017239 0.000815936 DUDX -32.6091 -11.1399 -9.20414 PRESSURE: 3991 -4021.08 25.7607 -1.49224 25.7607 -4053.93 38.3141 -1.49224 38.3141 -3407.59 GPRESSURE: 3991 -4020.82 24.3213 -3.58127 27.794 -4053.98 39.6701 -5.66537 39.1207 -3408.31 ENERGY: 3991 3170.6113 4015.9198 5591.5806 12.3581 -109848.6281 5000.3641 0.0000 0.0000 0.0000 -92057.7943 0.0000 -92057.7943 -92057.7943 0.0000 -3827.5334 -3827.7050 373612.4489 -3827.5334 -3827.7050 LINE MINIMIZER REDUCING GRADIENT FROM 3032.09 TO 3.03209 PRESSURE: 3992 -4021.28 25.3105 -2.9689 25.3105 -4053.91 40.0807 -2.9689 40.0807 -3407.78 GPRESSURE: 3992 -4020.4 23.8056 -4.41049 27.4969 -4053.74 41.3594 -6.11158 41.4431 -3408.09 ENERGY: 3992 3170.5215 4014.1697 5591.5253 12.3328 -109848.5647 5001.2187 0.0000 0.0000 0.0000 -92058.7967 0.0000 -92058.7967 -92058.7967 0.0000 -3827.6585 -3827.4117 373612.4489 -3827.6585 -3827.4117 PRESSURE: 3993 -4021.77 24.8498 -4.45536 24.8498 -4054.21 41.8549 -4.45536 41.8549 -3408.18 GPRESSURE: 3993 -4020.06 23.278 -5.24065 27.1895 -4053.63 43.0613 -6.55843 43.7777 -3407.89 ENERGY: 3993 3170.7285 4012.5410 5591.4751 12.3127 -109848.5723 5002.1050 0.0000 0.0000 0.0000 -92059.4100 0.0000 -92059.4100 -92059.4100 0.0000 -3828.0569 -3827.1942 373612.4489 -3828.0569 -3827.1942 PRESSURE: 3994 -4023.21 23.9964 -7.43024 23.9964 -4055.42 45.4066 -7.43024 45.4066 -3409.73 GPRESSURE: 3994 -4019.26 22.2851 -6.86229 26.6334 -4053.42 46.4841 -7.42309 48.4752 -3407.61 ENERGY: 3994 3172.0340 4009.6476 5591.3896 12.2882 -109848.5873 5003.9758 0.0000 0.0000 0.0000 -92059.2520 0.0000 -92059.2520 -92059.2520 0.0000 -3829.4506 -3826.7616 373612.4489 -3829.4506 -3826.7616 LINE MINIMIZER BRACKET: DX 0.000421581 0.000843162 DU -0.613336 0.158042 DUDX -1951.33 -867.906 1307.95 PRESSURE: 3995 -4022.27 24.4804 -5.67298 24.4804 -4054.64 43.2914 -5.67298 43.2914 -3408.76 GPRESSURE: 3995 -4019.74 22.8527 -5.907 26.9447 -4053.57 44.4424 -6.91314 45.6816 -3407.82 ENERGY: 3995 3171.1213 4011.2925 5591.4375 12.3001 -109848.6033 5002.8582 0.0000 0.0000 0.0000 -92059.5937 0.0000 -92059.5937 -92059.5937 0.0000 -3828.5595 -3827.0423 373612.4489 -3828.5595 -3827.0423 LINE MINIMIZER BRACKET: DX 0.000346704 0.000496458 DU -0.183735 0.341777 DUDX -867.906 25.1333 1307.95 PRESSURE: 3996 -4022.21 24.5099 -5.55483 24.5099 -4054.58 43.1604 -5.55483 43.1604 -3408.68 GPRESSURE: 3996 -4019.76 22.8877 -5.84452 26.9618 -4053.56 44.3169 -6.8831 45.5038 -3407.81 ENERGY: 3996 3171.0729 4011.4136 5591.4411 12.3012 -109848.5860 5002.7819 0.0000 0.0000 0.0000 -92059.5752 0.0000 -92059.5752 -92059.5752 0.0000 -3828.4885 -3827.0427 373612.4489 -3828.4885 -3827.0427 LINE MINIMIZER BRACKET: DX 3.46704e-05 0.000496458 DU -0.0185178 0.341777 DUDX -64.2378 25.1333 1307.95 PRESSURE: 3997 -4022.27 24.4862 -5.66038 24.4862 -4054.64 43.2781 -5.66038 43.2781 -3408.75 GPRESSURE: 3997 -4019.74 22.8588 -5.90006 26.9494 -4053.57 44.4296 -6.90915 45.6639 -3407.82 ENERGY: 3997 3171.1164 4011.3046 5591.4379 12.3002 -109848.6016 5002.8506 0.0000 0.0000 0.0000 -92059.5921 0.0000 -92059.5921 -92059.5921 0.0000 -3828.5525 -3827.0425 373612.4489 -3828.5525 -3827.0425 LINE MINIMIZER BRACKET: DX 3.46704e-06 0.000496458 DU -0.00163869 0.341777 DUDX 16.1923 25.1333 1307.95 PRESSURE: 3998 -4022.27 24.4804 -5.67298 24.4804 -4054.64 43.2914 -5.67298 43.2914 -3408.76 GPRESSURE: 3998 -4019.74 22.8527 -5.907 26.9447 -4053.57 44.4424 -6.91314 45.6816 -3407.82 ENERGY: 3998 3171.1213 4011.2925 5591.4375 12.3001 -109848.6033 5002.8582 0.0000 0.0000 0.0000 -92059.5937 0.0000 -92059.5937 -92059.5937 0.0000 -3828.5595 -3827.0423 373612.4489 -3828.5595 -3827.0423 LINE MINIMIZER REDUCING GRADIENT FROM 2811.32 TO 2.81132 PRESSURE: 3999 -4024.26 25.2011 -5.94835 25.2011 -4057.17 44.2618 -5.94835 44.2618 -3413.76 GPRESSURE: 3999 -4019.64 23.2397 -6.16793 27.7923 -4052.75 44.3671 -7.06983 46.3163 -3409.54 ENERGY: 3999 3172.1450 4010.6844 5591.3949 12.2150 -109850.6423 5003.6428 0.0000 0.0000 0.0000 -92060.5602 0.0000 -92060.5602 -92060.5602 0.0000 -3831.7286 -3827.3098 373612.4489 -3831.7286 -3827.3098 PRESSURE: 4000 -4024.26 25.2011 -5.94835 25.2011 -4057.17 44.2618 -5.94835 44.2618 -3413.76 GPRESSURE: 4000 -4019.64 23.2397 -6.16794 27.7923 -4052.75 44.3671 -7.06983 46.3163 -3409.54 TIMING: 4000 CPU: 653.129, 0.160821/step Wall: 653.129, 0.160821/step, 0 hours remaining, 2588.296875 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 3172.1450 4010.6844 5591.3949 12.2150 -109850.6423 5003.6428 0.0000 0.0000 0.0000 -92060.5602 0.0000 -92060.5602 -92060.5602 0.0000 -3831.7286 -3827.3098 373612.4489 -3831.7286 -3827.3098 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: 681.024475 CPUTime: 681.024475 Memory: 2577.667969 MB Program finished.