Charm++> Running on MPI version: 2.2 Charm++> level of thread support used: MPI_THREAD_SINGLE (desired: MPI_THREAD_SINGLE) Charm++> Running on non-SMP mode Converse/Charm++ Commit ID: v6.4.0-beta1-0-g5776d21 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 4 unique compute nodes (32-way SMP). Info: NAMD 2.9 for CRAY-XT-MPI 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 mpi-crayxt Info: Built Wed May 16 12:35:33 CEST 2012 by eithor on hexagon-2 Info: 1 NAMD 2.9 CRAY-XT-MPI 128 nid01412 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0809751 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppmini.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_D301L_3 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 79.217 Info: PERIODIC CELL CENTER 30.681 32.1905 38.7775 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: REMOVING PATCHES FROM PROCESSOR 0 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 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.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 1395849951 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 5119 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: 1.03411 Info: TIME FOR READING PDB FILE: 0.231127 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32306 ATOMS Info: 27065 BONDS Info: 37470 ANGLES Info: 45007 DIHEDRALS Info: 289 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25698 RIGID BONDS Info: 71217 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188804 amu Info: TOTAL CHARGE = 6.7465e-06 e Info: MASS DENSITY = 0.951266 g/cm^3 Info: ATOM DENSITY = 0.0980201 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 21.6545 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.00121212 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.190891 s, 3321.91 MB of memory in use Info: Startup phase 2 took 0.000482798 s, 3321.91 MB of memory in use Info: Startup phase 3 took 0.000222206 s, 3321.91 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (50) HAS 467 ATOMS Info: Startup phase 4 took 0.02508 s, 3327.29 MB of memory in use Info: PME using 32 and 36 processors for FFT and reciprocal sum. Info: PME USING 32 GRID NODES AND 36 TRANS NODES Info: PME GRID LOCATIONS: 3 7 11 15 19 23 27 31 35 39 ... Info: PME TRANS LOCATIONS: 1 5 9 13 17 21 25 29 30 33 ... Info: Startup phase 5 took 0.00694895 s, 3327.29 MB of memory in use Info: Startup phase 6 took 0.00590587 s, 3327.29 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0109551 s, 3327.29 MB of memory in use Info: CREATING 2856 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 12.0805 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.18329e-16 AT 12.0805 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.93038e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.15173e-16 AT 11.9974 Info: Startup phase 8 took 0.00827193 s, 3327.29 MB of memory in use Info: Startup phase 9 took 0.000277042 s, 3327.29 MB of memory in use Info: Startup phase 10 took 8.60691e-05 s, 3327.29 MB of memory in use Info: Finished startup at 21.9048 s, 3327.29 MB of memory in use TCL: Original numsteps 4000 will be ignored. TCL: Minimizing for 4000 steps Info: useSync: 1 useProxySync: 0 PRESSURE: 0 1.66274e+10 -1.24859e+10 -8.26943e+09 -1.24859e+10 5.48185e+10 -2.67764e+10 -8.26943e+09 -2.67764e+10 3.08032e+10 GPRESSURE: 0 1.66274e+10 -1.24859e+10 -8.26943e+09 -1.24859e+10 5.48185e+10 -2.67764e+10 -8.26943e+09 -2.67764e+10 3.08032e+10 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 20.9990 9459.3205 6824.1621 69.9839 -63950.3555 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 329585.6008 9999999999.9999 9999999999.9999 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 281 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 6.08325e+08 -2.03151e+08 -2.01359e+08 -2.03151e+08 6.53298e+08 -2.6333e+08 -2.01359e+08 -2.6333e+08 4.43562e+08 GPRESSURE: 1 6.08323e+08 -2.0315e+08 -2.01359e+08 -2.03151e+08 6.53297e+08 -2.63332e+08 -2.0136e+08 -2.63329e+08 4.43556e+08 ENERGY: 1 320.8824 9590.0290 6828.9403 73.9482 -63934.9611 673834193.2239 0.0000 0.0000 0.0000 673787072.0627 0.0000 673787072.0627 673787072.0627 0.0000 568394642.2248 568392160.6696 329585.6008 568394642.2248 568392160.6696 MINIMIZER SLOWLY MOVING 212 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 5.12782e+07 4.89102e+06 2.04293e+06 4.89102e+06 4.52029e+07 -6.12731e+06 2.04293e+06 -6.12731e+06 2.61551e+07 GPRESSURE: 2 5.12755e+07 4.89064e+06 2.04276e+06 4.8904e+06 4.52041e+07 -6.12977e+06 2.04088e+06 -6.12704e+06 2.61497e+07 ENERGY: 2 1012.6214 9887.1846 6838.6101 78.2666 -63920.0832 48442114.7337 0.0000 0.0000 0.0000 48396011.3331 0.0000 48396011.3331 48396011.3331 0.0000 40878715.0769 40876464.5457 329585.6008 40878715.0769 40876464.5457 MINIMIZER SLOWLY MOVING 154 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 2.80588e+07 2.06747e+07 1.09193e+06 2.06747e+07 2.16073e+07 -261662 1.09193e+06 -261662 2.58973e+06 GPRESSURE: 3 2.80555e+07 2.06733e+07 1.0919e+06 2.06732e+07 2.16092e+07 -264285 1.09024e+06 -261843 2.5852e+06 ENERGY: 3 1832.2809 10246.9389 6847.5087 80.5957 -63913.6444 20631549.4356 0.0000 0.0000 0.0000 20586643.1153 0.0000 20586643.1153 20586643.1153 0.0000 17418615.9407 17416631.0373 329585.6008 17418615.9407 17416631.0373 LDB: ============= START OF LOAD BALANCING ============== 21.9858 LDB: ============== END OF LOAD BALANCING =============== 21.9861 LDB: =============== DONE WITH MIGRATION ================ 21.9878 MINIMIZER SLOWLY MOVING 119 ATOMS WITH BAD CONTACTS DOWNHILL Info: useSync: 1 useProxySync: 0 PRESSURE: 4 1.04582e+07 4.58766e+06 -2.11605e+06 4.58766e+06 2.71497e+06 -1.09083e+06 -2.11605e+06 -1.09083e+06 952987 GPRESSURE: 4 1.04548e+07 4.58484e+06 -2.11639e+06 4.58454e+06 2.71676e+06 -1.09252e+06 -2.11783e+06 -1.09063e+06 948717 ENERGY: 4 2705.2296 10612.4366 6855.7497 83.9201 -63912.3583 5564909.4038 0.0000 0.0000 0.0000 5521254.3815 0.0000 5521254.3815 5521254.3815 0.0000 4708724.6976 4706769.0317 329585.6008 4708724.6976 4706769.0317 MINIMIZER SLOWLY MOVING 88 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 1.4228e+06 230987 -509631 230987 212270 -88279.4 -509631 -88279.4 326780 GPRESSURE: 5 1.4189e+06 227453 -509906 228940 214035 -89557.7 -511838 -88121.1 322899 ENERGY: 5 3404.3447 10946.4800 6860.6379 85.5067 -63913.3760 758564.8781 0.0000 0.0000 0.0000 715948.4713 0.0000 715948.4713 715948.4713 0.0000 653950.9316 651943.8771 329585.6008 653950.9316 651943.8771 MINIMIZER SLOWLY MOVING 64 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 221198 -10907.1 -96030.9 -10907.1 75257.4 8939.37 -96030.9 8939.37 116693 GPRESSURE: 6 217539 -14030.7 -96501.4 -12621.7 76606.8 8061.27 -97966 9379.84 113202 ENERGY: 6 4015.0825 11261.1667 6865.9182 88.2592 -63914.7931 146959.4924 0.0000 0.0000 0.0000 105275.1259 0.0000 105275.1259 105275.1259 0.0000 137716.3242 135782.6013 329585.6008 137716.3242 135782.6013 MINIMIZER SLOWLY MOVING 42 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 7 71326.1 -8296.89 -21965.7 -8296.89 52947.7 7154.11 -21965.7 7154.11 62239.6 GPRESSURE: 7 67387.7 -10304.8 -22076.7 -10355.8 53195.8 6220.38 -22863.5 7402.87 58756.3 ENERGY: 7 4491.7130 11505.7000 6873.8140 94.2199 -63916.0232 57618.0378 0.0000 0.0000 0.0000 16667.4614 0.0000 16667.4614 16667.4614 0.0000 62171.1418 59779.9266 329585.6008 62171.1418 59779.9266 MINIMIZER SLOWLY MOVING 22 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 8 45428.1 -3875.94 -5725.27 -3875.94 46786.5 3282.38 -5725.27 3282.38 45732.6 GPRESSURE: 8 41918.5 -6575.44 -6265.81 -5509.55 46643.1 2255.43 -6176.6 3207.4 42038.6 ENERGY: 8 4784.7005 11620.4207 6875.8827 97.0499 -63916.6147 38528.7991 0.0000 0.0000 0.0000 -2009.7617 0.0000 -2009.7617 -2009.7617 0.0000 45982.4163 43533.4143 329585.6008 45982.4163 43533.4143 MINIMIZER SLOWLY MOVING 14 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 9 40024.8 -2040.31 -1387.81 -2040.31 44286.6 1905.4 -1387.81 1905.4 40021.6 GPRESSURE: 9 36546.1 -4198.21 -1449.03 -3541.87 44044.5 949.901 -2023.98 1679.67 35955 ENERGY: 9 4989.3318 11710.3342 6876.9978 99.7055 -63917.0953 33221.1429 0.0000 0.0000 0.0000 -7019.5829 0.0000 -7019.5829 -7019.5829 0.0000 41444.3227 38848.5584 329585.6008 41444.3227 38848.5584 MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 10 39082.3 -1547.95 -611.787 -1547.95 43737.9 1713.06 -611.787 1713.06 38970.2 GPRESSURE: 10 35231.5 -3648.78 -471.061 -2623.6 43423.2 587.064 -1183.06 1548.16 34850.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 5038.5759 11718.9252 6877.7055 102.5312 -63917.6805 32228.3772 0.0000 0.0000 0.0000 -7951.5657 0.0000 -7951.5657 -7951.5657 0.0000 40596.8180 37834.9436 329585.6008 40596.8180 37834.9436 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4.20777e+08 TO 420777 PRESSURE: 11 38748.5 -1542.72 -609.291 -1542.72 43333.5 1706.83 -609.291 1706.83 38604.2 GPRESSURE: 11 34786 -3605.75 -486.227 -2605.09 42829.5 606.775 -1187.58 1563 34378.6 ENERGY: 11 5045.6237 11717.8491 6877.7398 102.5551 -63925.2406 31812.1321 0.0000 0.0000 0.0000 -8369.3409 0.0000 -8369.3409 -8369.3409 0.0000 40228.7590 37331.3635 329585.6008 40228.7590 37331.3635 PRESSURE: 12 38420.3 -1537.49 -606.641 -1537.49 42936.7 1700.94 -606.641 1700.94 38245.2 GPRESSURE: 12 34349.1 -3563.62 -500.307 -2587.07 42248.9 626.124 -1191.26 1577.32 33917.5 ENERGY: 12 5052.7535 11716.8138 6877.7759 102.5797 -63932.8056 31403.8146 0.0000 0.0000 0.0000 -8779.0682 0.0000 -8779.0682 -8779.0682 0.0000 39867.4134 36838.5192 329585.6008 39867.4134 36838.5192 PRESSURE: 13 37780.2 -1527.07 -600.955 -1527.07 42165.2 1689.91 -600.955 1689.91 37546.9 GPRESSURE: 13 33500.6 -3481.93 -525.466 -2552.43 41125.3 663.494 -1196.36 1604.25 33025.2 ENERGY: 13 5067.2585 11714.8657 6877.8536 102.6310 -63947.9343 30610.1593 0.0000 0.0000 0.0000 -9575.1662 0.0000 -9575.1662 -9575.1662 0.0000 39164.1076 35883.7205 329585.6008 39164.1076 35883.7205 PRESSURE: 14 36561.3 -1506.31 -588.142 -1506.31 40704.9 1670.78 -588.142 1670.78 36225.6 GPRESSURE: 14 31898 -3328.12 -564.933 -2488.16 39019.1 733.563 -1198.42 1652.06 31352.2 ENERGY: 14 5097.2467 11711.4602 6878.0313 102.7422 -63978.2336 29109.5098 0.0000 0.0000 0.0000 -11079.2433 0.0000 -11079.2433 -11079.2433 0.0000 37830.5938 34089.7759 329585.6008 37830.5938 34089.7759 PRESSURE: 15 34343.7 -1465.2 -558.335 -1465.2 38079.5 1641.08 -558.335 1641.08 33850.8 GPRESSURE: 15 29027.6 -3054.13 -609.286 -2375.9 35300.8 855.962 -1177.78 1726.12 28399.3 ENERGY: 15 5161.1080 11706.6159 6878.4767 102.9987 -64038.8323 26417.4307 0.0000 0.0000 0.0000 -13772.2023 0.0000 -13772.2023 -13772.2023 0.0000 35424.6495 30909.2226 329585.6008 35424.6495 30909.2226 PRESSURE: 16 30627 -1385.61 -490.849 -1385.61 33772.9 1600.04 -490.849 1600.04 29962.3 GPRESSURE: 16 24355.4 -2612.24 -609.471 -2195.72 29406 1039.51 -1080.34 1806.57 23726.4 ENERGY: 16 5304.1467 11704.8289 6879.7394 103.6487 -64160.1368 22030.5331 0.0000 0.0000 0.0000 -18137.2399 0.0000 -18137.2399 -18137.2399 0.0000 31454.0858 25829.2493 329585.6008 31454.0858 25829.2493 PRESSURE: 17 25189.1 -1242.52 -362.583 -1242.52 27690.2 1531.11 -362.583 1531.11 24506 GPRESSURE: 17 17879 -2009.53 -469.339 -1928.37 21578.7 1229.08 -837.07 1801.59 17570.5 ENERGY: 17 5649.6859 11733.1306 6883.8611 105.4993 -64403.1289 15965.5591 0.0000 0.0000 0.0000 -24065.3930 0.0000 -24065.3930 -24065.3930 0.0000 25795.0796 19009.4170 329585.6008 25795.0796 19009.4170 PRESSURE: 18 18651.9 -1032.06 -209.686 -1032.06 20687.9 1352.37 -209.686 1352.37 18347.5 GPRESSURE: 18 10879.4 -1379.63 -168.207 -1559.32 13569.2 1262.75 -526.47 1553.55 11430.8 ENERGY: 18 6563.9062 11919.2765 6899.8273 111.4049 -64891.1022 9504.6171 0.0000 0.0000 0.0000 -29892.0701 0.0000 -29892.0701 -29892.0701 0.0000 19229.0898 11959.7725 329585.6008 19229.0898 11959.7725 PRESSURE: 19 12353.4 -858.939 -178.717 -858.939 14063.6 990.394 -178.717 990.394 12766 GPRESSURE: 19 5682.81 -970.059 137.757 -1222.89 7940.43 1116.41 -462.985 1050.48 7405.75 ENERGY: 19 9158.7473 12822.3730 6950.2511 131.7561 -65875.3270 5064.0032 0.0000 0.0000 0.0000 -31748.1963 0.0000 -31748.1963 -31748.1963 0.0000 13061.0036 7009.6629 329585.6008 13061.0036 7009.6629 LDB: ============= START OF LOAD BALANCING ============== 22.2518 LDB: Largest compute 806 load 0.057484 is 40.7% of average load 0.141262 LDB: Average compute 0.005643 is 4.0% of average load 0.141262 LDB: Partitioning computes with target load 0.014126 LDB: Partitioning compute 136 with load 0.038720 by 3 LDB: Partitioning compute 1312 with load 0.052235 by 4 LDB: Partitioning compute 1316 with load 0.017849 by 2 LDB: Partitioning compute 1326 with load 0.015294 by 2 LDB: Partitioning compute 157 with load 0.027032 by 2 LDB: Partitioning compute 1774 with load 0.043914 by 4 LDB: Partitioning compute 159 with load 0.036402 by 3 LDB: Partitioning compute 1818 with load 0.045796 by 4 LDB: Partitioning compute 1822 with load 0.016262 by 2 LDB: Partitioning compute 101 with load 0.035469 by 3 LDB: Partitioning compute 542 with load 0.046403 by 4 LDB: Partitioning compute 556 with load 0.018441 by 2 LDB: Partitioning compute 107 with load 0.035449 by 3 LDB: Partitioning compute 674 with load 0.048355 by 4 LDB: Partitioning compute 678 with load 0.014995 by 2 LDB: Partitioning compute 122 with load 0.033783 by 3 LDB: Partitioning compute 1004 with load 0.048572 by 4 LDB: Partitioning compute 1018 with load 0.016333 by 2 LDB: Partitioning compute 103 with load 0.037617 by 3 LDB: Partitioning compute 586 with load 0.045364 by 4 LDB: Partitioning compute 600 with load 0.019413 by 2 LDB: Partitioning compute 143 with load 0.037385 by 3 LDB: Partitioning compute 1466 with load 0.047399 by 4 LDB: Partitioning compute 1480 with load 0.016744 by 2 LDB: Partitioning compute 128 with load 0.015477 by 2 LDB: Partitioning compute 1136 with load 0.030906 by 3 LDB: Partitioning compute 152 with load 0.033969 by 3 LDB: Partitioning compute 1664 with load 0.043953 by 4 LDB: Partitioning compute 1668 with load 0.014288 by 2 LDB: Partitioning compute 88 with load 0.032450 by 3 LDB: Partitioning compute 256 with load 0.048399 by 4 LDB: Partitioning compute 260 with load 0.015681 by 2 LDB: Partitioning compute 270 with load 0.019587 by 2 LDB: Partitioning compute 96 with load 0.033459 by 3 LDB: Partitioning compute 432 with load 0.050641 by 4 LDB: Partitioning compute 436 with load 0.017440 by 2 LDB: Partitioning compute 446 with load 0.019413 by 2 LDB: Partitioning compute 87 with load 0.025557 by 2 LDB: Partitioning compute 234 with load 0.039912 by 3 LDB: Partitioning compute 248 with load 0.017378 by 2 LDB: Partitioning compute 130 with load 0.036680 by 3 LDB: Partitioning compute 1180 with load 0.049783 by 4 LDB: Partitioning compute 1184 with load 0.018101 by 2 LDB: Partitioning compute 1194 with load 0.016164 by 2 LDB: Partitioning compute 93 with load 0.033170 by 3 LDB: Partitioning compute 366 with load 0.043092 by 4 LDB: Partitioning compute 380 with load 0.017252 by 2 LDB: Partitioning compute 112 with load 0.025521 by 2 LDB: Partitioning compute 784 with load 0.044601 by 4 LDB: Partitioning compute 151 with load 0.026476 by 2 LDB: Partitioning compute 1642 with load 0.038742 by 3 LDB: Partitioning compute 114 with load 0.035186 by 3 LDB: Partitioning compute 828 with load 0.049258 by 4 LDB: Partitioning compute 832 with load 0.017269 by 2 LDB: Partitioning compute 842 with load 0.017846 by 2 LDB: Partitioning compute 91 with load 0.027811 by 2 LDB: Partitioning compute 322 with load 0.052260 by 4 LDB: Partitioning compute 336 with load 0.016366 by 2 LDB: Partitioning compute 95 with load 0.038865 by 3 LDB: Partitioning compute 410 with load 0.053397 by 4 LDB: Partitioning compute 414 with load 0.015193 by 2 LDB: Partitioning compute 424 with load 0.018075 by 2 LDB: Partitioning compute 148 with load 0.036926 by 3 LDB: Partitioning compute 1576 with load 0.045696 by 4 LDB: Partitioning compute 116 with load 0.030882 by 3 LDB: Partitioning compute 872 with load 0.049195 by 4 LDB: Partitioning compute 886 with load 0.014373 by 2 LDB: Partitioning compute 117 with load 0.035872 by 3 LDB: Partitioning compute 894 with load 0.045949 by 4 LDB: Partitioning compute 898 with load 0.015982 by 2 LDB: Partitioning compute 137 with load 0.037029 by 3 LDB: Partitioning compute 1334 with load 0.049687 by 4 LDB: Partitioning compute 1348 with load 0.019316 by 2 LDB: Partitioning compute 145 with load 0.032989 by 3 LDB: Partitioning compute 1510 with load 0.038825 by 3 LDB: Partitioning compute 1524 with load 0.017144 by 2 LDB: Partitioning compute 150 with load 0.028718 by 3 LDB: Partitioning compute 1620 with load 0.038558 by 3 LDB: Partitioning compute 158 with load 0.037086 by 3 LDB: Partitioning compute 1796 with load 0.052149 by 4 LDB: Partitioning compute 1800 with load 0.014708 by 2 LDB: Partitioning compute 1810 with load 0.016712 by 2 LDB: Partitioning compute 113 with load 0.040971 by 3 LDB: Partitioning compute 806 with load 0.057484 by 5 LDB: Partitioning compute 810 with load 0.015249 by 2 LDB: Partitioning compute 820 with load 0.019607 by 2 LDB: Partitioning compute 102 with load 0.032174 by 3 LDB: Partitioning compute 564 with load 0.051075 by 4 LDB: Partitioning compute 578 with load 0.016311 by 2 LDB: Partitioning compute 124 with load 0.039522 by 3 LDB: Partitioning compute 1048 with load 0.043693 by 4 LDB: Partitioning compute 1062 with load 0.016884 by 2 LDB: Partitioning compute 123 with load 0.033326 by 3 LDB: Partitioning compute 1026 with load 0.048570 by 4 LDB: Partitioning compute 1040 with load 0.015070 by 2 LDB: Partitioning compute 139 with load 0.031358 by 3 LDB: Partitioning compute 1378 with load 0.041053 by 3 LDB: Partitioning compute 129 with load 0.036160 by 3 LDB: Partitioning compute 1158 with load 0.054670 by 4 LDB: Partitioning compute 1172 with load 0.016236 by 2 LDB: Partitioning compute 144 with load 0.033449 by 3 LDB: Partitioning compute 1488 with load 0.048135 by 4 LDB: Partitioning compute 1502 with load 0.017356 by 2 LDB: Partitioning compute 156 with load 0.033117 by 3 LDB: Partitioning compute 1752 with load 0.038391 by 3 LDB: Partitioning compute 165 with load 0.029439 by 3 LDB: Partitioning compute 1950 with load 0.043864 by 4 LDB: Partitioning compute 120 with load 0.036396 by 3 LDB: Partitioning compute 960 with load 0.053704 by 4 LDB: Partitioning compute 974 with load 0.016436 by 2 LDB: Partitioning compute 89 with load 0.030425 by 3 LDB: Partitioning compute 278 with load 0.039242 by 3 LDB: Partitioning compute 292 with load 0.016613 by 2 LDB: Partitioning compute 166 with load 0.031346 by 3 LDB: Partitioning compute 1972 with load 0.040211 by 3 LDB: Partitioning compute 90 with load 0.025497 by 2 LDB: Partitioning compute 300 with load 0.030903 by 3 LDB: Partitioning compute 110 with load 0.031110 by 3 LDB: Partitioning compute 740 with load 0.041095 by 3 LDB: Partitioning compute 138 with load 0.037179 by 3 LDB: Partitioning compute 1356 with load 0.052591 by 4 LDB: Partitioning compute 1360 with load 0.016128 by 2 LDB: Partitioning compute 1370 with load 0.021641 by 2 LDB: Partitioning compute 111 with load 0.030384 by 3 LDB: Partitioning compute 762 with load 0.038091 by 3 LDB: Partitioning compute 766 with load 0.014637 by 2 LDB: Partitioning compute 776 with load 0.014780 by 2 LDB: Partitioning compute 131 with load 0.033639 by 3 LDB: Partitioning compute 1202 with load 0.046894 by 4 LDB: Partitioning compute 1216 with load 0.016537 by 2 LDB: Partitioning compute 149 with load 0.033697 by 3 LDB: Partitioning compute 1598 with load 0.043923 by 4 LDB: Partitioning compute 1602 with load 0.014639 by 2 LDB: Partitioning compute 126 with load 0.032028 by 3 LDB: Partitioning compute 1092 with load 0.043173 by 4 LDB: Partitioning compute 1106 with load 0.016207 by 2 LDB: Partitioning compute 164 with load 0.031265 by 3 LDB: Partitioning compute 1928 with load 0.042264 by 3 LDB: Partitioning compute 84 with load 0.026821 by 2 LDB: Partitioning compute 168 with load 0.046428 by 4 LDB: Partitioning compute 182 with load 0.014812 by 2 LDB: Partitioning compute 109 with load 0.036270 by 3 LDB: Partitioning compute 718 with load 0.044042 by 4 LDB: Partitioning compute 722 with load 0.014394 by 2 LDB: Partitioning compute 732 with load 0.017112 by 2 LDB: Partitioning compute 141 with load 0.038345 by 3 LDB: Partitioning compute 1422 with load 0.055180 by 4 LDB: Partitioning compute 1436 with load 0.016659 by 2 LDB: Partitioning compute 162 with load 0.026609 by 2 LDB: Partitioning compute 1884 with load 0.038360 by 3 LDB: Partitioning compute 134 with load 0.042971 by 4 LDB: Partitioning compute 1268 with load 0.055442 by 4 LDB: Partitioning compute 1272 with load 0.017921 by 2 LDB: Partitioning compute 1282 with load 0.018458 by 2 LDB: Partitioning compute 135 with load 0.037943 by 3 LDB: Partitioning compute 1290 with load 0.051595 by 4 LDB: Partitioning compute 1294 with load 0.015045 by 2 LDB: Partitioning compute 1304 with load 0.018651 by 2 LDB: Partitioning compute 118 with load 0.031965 by 3 LDB: Partitioning compute 916 with load 0.037674 by 3 LDB: Partitioning compute 86 with load 0.035733 by 3 LDB: Partitioning compute 212 with load 0.044048 by 4 LDB: Partitioning compute 216 with load 0.016095 by 2 LDB: Partitioning compute 226 with load 0.019189 by 2 LDB: Partitioning compute 163 with load 0.028928 by 3 LDB: Partitioning compute 1906 with load 0.038844 by 3 LDB: Partitioning compute 121 with load 0.039299 by 3 LDB: Partitioning compute 982 with load 0.052310 by 4 LDB: Partitioning compute 996 with load 0.018342 by 2 LDB: Partitioning compute 108 with load 0.037995 by 3 LDB: Partitioning compute 696 with load 0.054528 by 4 LDB: Partitioning compute 700 with load 0.017897 by 2 LDB: Partitioning compute 710 with load 0.014522 by 2 LDB: Partitioning compute 92 with load 0.039356 by 3 LDB: Partitioning compute 344 with load 0.053171 by 4 LDB: Partitioning compute 348 with load 0.014751 by 2 LDB: Partitioning compute 358 with load 0.021822 by 2 LDB: Partitioning compute 115 with load 0.041326 by 3 LDB: Partitioning compute 850 with load 0.048690 by 4 LDB: Partitioning compute 854 with load 0.015010 by 2 LDB: Partitioning compute 864 with load 0.021001 by 2 LDB: Partitioning compute 99 with load 0.029884 by 3 LDB: Partitioning compute 498 with load 0.042020 by 3 LDB: Partitioning compute 512 with load 0.016800 by 2 LDB: Partitioning compute 142 with load 0.034629 by 3 LDB: Partitioning compute 1444 with load 0.047552 by 4 LDB: Partitioning compute 1458 with load 0.015603 by 2 LDB: Partitioning compute 94 with load 0.025764 by 2 LDB: Partitioning compute 388 with load 0.042107 by 3 LDB: Partitioning compute 100 with load 0.032030 by 3 LDB: Partitioning compute 520 with load 0.045474 by 4 LDB: Partitioning compute 534 with load 0.017739 by 2 LDB: Partitioning compute 97 with load 0.029915 by 3 LDB: Partitioning compute 454 with load 0.033834 by 3 LDB: Partitioning compute 468 with load 0.015549 by 2 LDB: Partitioning compute 147 with load 0.028748 by 3 LDB: Partitioning compute 1554 with load 0.051005 by 4 LDB: Partitioning compute 105 with load 0.028010 by 2 LDB: Partitioning compute 630 with load 0.043627 by 4 LDB: Partitioning compute 146 with load 0.019522 by 2 LDB: Partitioning compute 1532 with load 0.031012 by 3 LDB: Partitioning compute 155 with load 0.031384 by 3 LDB: Partitioning compute 1730 with load 0.045444 by 4 LDB: Partitioning compute 132 with load 0.031240 by 3 LDB: Partitioning compute 1224 with load 0.041549 by 3 LDB: Partitioning compute 1228 with load 0.015834 by 2 LDB: Partitioning compute 1238 with load 0.016223 by 2 LDB: Partitioning compute 153 with load 0.025591 by 2 LDB: Partitioning compute 1686 with load 0.034020 by 3 LDB: Partitioning compute 167 with load 0.023358 by 2 LDB: Partitioning compute 1994 with load 0.031857 by 3 LDB: Partitioning compute 125 with load 0.020946 by 2 LDB: Partitioning compute 1070 with load 0.035352 by 3 LDB: Partitioning compute 104 with load 0.026011 by 2 LDB: Partitioning compute 608 with load 0.033188 by 3 LDB: Partitioning compute 622 with load 0.015375 by 2 LDB: Partitioning compute 160 with load 0.026931 by 2 LDB: Partitioning compute 1840 with load 0.034393 by 3 LDB: Partitioning compute 106 with load 0.032170 by 3 LDB: Partitioning compute 652 with load 0.045937 by 4 LDB: Partitioning compute 656 with load 0.016714 by 2 LDB: Partitioning compute 666 with load 0.014144 by 2 LDB: Partitioning compute 127 with load 0.031695 by 3 LDB: Partitioning compute 1114 with load 0.028210 by 2 LDB: Partitioning compute 1118 with load 0.015587 by 2 LDB: Partitioning compute 1128 with load 0.018257 by 2 LDB: Partitioning compute 140 with load 0.029901 by 3 LDB: Partitioning compute 1400 with load 0.043469 by 4 LDB: Partitioning compute 1414 with load 0.016473 by 2 LDB: Partitioning compute 154 with load 0.030934 by 3 LDB: Partitioning compute 1708 with load 0.047082 by 4 LDB: Partitioning compute 161 with load 0.032265 by 3 LDB: Partitioning compute 1862 with load 0.044665 by 4 LDB: Partitioning compute 98 with load 0.024050 by 2 LDB: Partitioning compute 476 with load 0.037367 by 3 LDB: Partitioning compute 85 with load 0.032285 by 3 LDB: Partitioning compute 190 with load 0.048490 by 4 LDB: Partitioning compute 194 with load 0.015997 by 2 LDB: Partitioning compute 204 with load 0.018560 by 2 LDB: Partitioning compute 119 with load 0.032337 by 3 LDB: Partitioning compute 938 with load 0.045056 by 4 LDB: Partitioning compute 133 with load 0.030384 by 3 LDB: Partitioning compute 1246 with load 0.052326 by 4 LDB: Partitioning compute 1260 with load 0.017616 by 2 LDB: Increased migratable compute count from 2352 to 2803 LDB: Largest unpartitionable compute is 0.007975 LDB: ============== END OF LOAD BALANCING =============== 22.2563 LDB: =============== DONE WITH MIGRATION ================ 22.2616 Info: useSync: 1 useProxySync: 0 PRESSURE: 20 10208 -735.832 -1084.17 -735.832 10953.9 681.966 -1084.17 681.966 13379.4 GPRESSURE: 20 6017.61 366.136 2066.39 -2926.25 12259.8 1359.76 -3364.41 -690.792 12696.7 Info: Initial time: 128 CPUs 0.0165892 s/step 0.192005 days/ns 3327.29 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 15593.7006 16793.6673 7077.9332 202.4303 -67873.0290 9982.4985 0.0000 0.0000 0.0000 -18222.7991 0.0000 -18222.7991 -18222.7991 0.0000 11513.7578 10324.7011 329585.6008 11513.7578 10324.7011 LINE MINIMIZER BRACKET: DX 0.000128 0.000256 DU -1856.13 13525.4 DUDX -5.2881e+07 1.20184e+07 1.21523e+08 PRESSURE: 21 13372.4 -875.619 -166.978 -875.619 15152.1 1063.94 -166.978 1063.94 13658.1 GPRESSURE: 21 6355.64 -1015.27 86.6251 -1256.99 8640.28 1140.28 -440.906 1150.9 7873.45 ENERGY: 21 8493.0176 12554.9449 6947.1711 126.1892 -65651.3989 5568.6965 0.0000 0.0000 0.0000 -31961.3796 0.0000 -31961.3796 -31961.3796 0.0000 14060.8818 7623.1250 329585.6008 14060.8818 7623.1250 LINE MINIMIZER BRACKET: DX 9.89956e-05 2.90044e-05 DU -2069.31 213.183 DUDX -5.2881e+07 2.52545e+06 1.20184e+07 PRESSURE: 22 13761.3 -882.896 -164.672 -882.896 15562.6 1089.91 -164.672 1089.91 13997.9 GPRESSURE: 22 6634.55 -1033.49 67.6774 -1273.83 8934.72 1149.64 -437.404 1186.39 8074.79 ENERGY: 22 8275.2524 12472.1996 6943.6384 124.4134 -65575.0832 5790.6715 0.0000 0.0000 0.0000 -31968.9079 0.0000 -31968.9079 -31968.9079 0.0000 14440.5882 7881.3529 329585.6008 14440.5882 7881.3529 LINE MINIMIZER BRACKET: DX 8.90961e-05 9.89956e-06 DU -2076.84 7.5283 DUDX -5.2881e+07 -1.04881e+06 2.52545e+06 PRESSURE: 23 13646.2 -880.633 -165.23 -880.633 15441.3 1082.33 -165.23 1082.33 13897.4 GPRESSURE: 23 6550.89 -1027.93 73.2381 -1268.63 8846.2 1146.83 -438.204 1176.03 8014 ENERGY: 23 8337.8517 12495.7427 6944.8096 124.9215 -65597.1943 5723.4856 0.0000 0.0000 0.0000 -31970.3833 0.0000 -31970.3833 -31970.3833 0.0000 14328.3156 7803.6964 329585.6008 14328.3156 7803.6964 LDB: ============= START OF LOAD BALANCING ============== 22.3284 LDB: ============== END OF LOAD BALANCING =============== 22.3285 LDB: =============== DONE WITH MIGRATION ================ 22.3295 LINE MINIMIZER BRACKET: DX 2.86931e-06 7.03025e-06 DU -1.47539 9.0037 DUDX -1.04881e+06 15229.5 2.52545e+06 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3.96151e+07 TO 39615.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 24 13584.3 -884.604 -164.856 -884.604 15348.1 1075.54 -164.856 1075.54 13822.7 GPRESSURE: 24 6531.98 -1030.3 71.3393 -1263.31 8776.22 1130.33 -424.891 1157.99 7979.45 ENERGY: 24 8281.7529 12465.0805 6943.8314 124.4265 -65617.6007 5679.2081 0.0000 0.0000 0.0000 -32123.3014 0.0000 -32123.3014 -32123.3014 0.0000 14251.6820 7762.5480 329585.6008 14251.6820 7762.5480 PRESSURE: 25 13523.1 -887.834 -164.507 -887.834 15257.1 1069.35 -164.507 1069.35 13749.2 GPRESSURE: 25 6513.73 -1031.7 69.6922 -1257.65 8709.73 1115.17 -412.237 1141.43 7946.38 ENERGY: 25 8226.0674 12434.5902 6942.6777 123.9341 -65638.0147 5636.7158 0.0000 0.0000 0.0000 -32274.0294 0.0000 -32274.0294 -32274.0294 0.0000 14176.4473 7723.2787 329585.6008 14176.4473 7723.2787 PRESSURE: 26 13402.8 -892.436 -163.861 -892.436 15081.1 1058.66 -163.861 1058.66 13605.8 GPRESSURE: 26 6479.07 -1032.11 67.1283 -1245.53 8586.35 1088.56 -388.714 1112.32 7884.4 ENERGY: 26 8115.9403 12374.1323 6939.9357 122.9575 -65678.8524 5556.7140 0.0000 0.0000 0.0000 -32569.1726 0.0000 -32569.1726 -32569.1726 0.0000 14029.8794 7649.9411 329585.6008 14029.8794 7649.9411 PRESSURE: 27 13168.8 -895.344 -162.776 -895.344 14750.7 1043.14 -162.776 1043.14 13331.8 GPRESSURE: 27 6415.93 -1025.02 64.5494 -1218.22 8372.69 1048.05 -347.737 1067.75 7775.38 ENERGY: 27 7900.6860 12255.3611 6933.4136 121.0371 -65760.5769 5414.3987 0.0000 0.0000 0.0000 -33135.6803 0.0000 -33135.6803 -33135.6803 0.0000 13750.4439 7521.3368 329585.6008 13750.4439 7521.3368 PRESSURE: 28 12722.2 -882.041 -160.868 -882.041 14157 1029.51 -160.868 1029.51 12825.6 GPRESSURE: 28 6310.2 -987.922 66.7287 -1153.1 8046.06 1004.49 -284.04 1018.53 7606.01 ENERGY: 28 7490.3740 12026.7871 6920.1526 117.3330 -65924.0793 5186.8458 0.0000 0.0000 0.0000 -34182.5868 0.0000 -34182.5868 -34182.5868 0.0000 13234.9266 7320.7551 329585.6008 13234.9266 7320.7551 PRESSURE: 29 11891.8 -806.125 -154.941 -806.125 13142.2 1042.17 -154.941 1042.17 11928.7 GPRESSURE: 29 6165.12 -857.253 88.8807 -995.357 7645.46 1005.48 -203.061 1012.69 7406.43 ENERGY: 29 6752.0344 11607.2599 6900.0973 110.5125 -66251.7738 4894.2660 0.0000 0.0000 0.0000 -35987.6037 0.0000 -35987.6037 -35987.6037 0.0000 12320.9129 7072.3388 329585.6008 12320.9129 7072.3388 PRESSURE: 30 10416.2 -539 -113.872 -539 11519.3 1164.01 -113.872 1164.01 10444 GPRESSURE: 30 6074.55 -452.658 220.25 -620.769 7435.11 1228.54 -122.972 1213.51 7412.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 5615.3091 10920.7874 6874.5173 99.5891 -66908.9912 4761.2597 0.0000 0.0000 0.0000 -38637.5286 0.0000 -38637.5286 -38637.5286 0.0000 10793.1946 6974.1200 329585.6008 10793.1946 6974.1200 PRESSURE: 31 8683.96 1073.36 405.645 1073.36 10572.3 2230.26 405.645 2230.26 9223.82 GPRESSURE: 31 6771.63 2104.99 2453.3 460.454 10547.6 4528.15 -226.816 3218.28 10404.6 ENERGY: 31 4772.9918 10129.7019 6843.7860 92.9832 -68231.6604 6970.0587 0.0000 0.0000 0.0000 -39422.1388 0.0000 -39422.1388 -39422.1388 0.0000 9493.3603 9241.2997 329585.6008 9493.3603 9241.2997 PRESSURE: 32 59542.5 -34292 -82748 -34292 663525 354875 -82748 354875 300384 GPRESSURE: 32 95851 -20050.9 -59524.4 -39363.7 702724 434203 -128567 347321 312424 ENERGY: 32 9262.3802 10535.1839 6849.0900 433.0308 -70906.8650 409161.7786 0.0000 0.0000 0.0000 365334.5984 0.0000 365334.5984 365334.5984 0.0000 341150.4049 370333.1548 329585.6008 341150.4049 370333.1548 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -784.61 404757 DUDX -1.58917e+07 1.6066e+07 4.36053e+08 PRESSURE: 33 9070.52 47.2051 59.0246 47.2051 10331.7 1533.11 59.0246 1533.11 9296.36 GPRESSURE: 33 6293.45 449.959 822.272 -63.7862 8233.85 2140.04 -89.9466 1903.49 8298.78 ENERGY: 33 4887.9310 10371.2699 6854.3329 92.6495 -67674.9708 5417.7755 0.0000 0.0000 0.0000 -40051.0119 0.0000 -40051.0119 -40051.0119 0.0000 9566.2066 7608.6933 329585.6008 9566.2066 7608.6933 LINE MINIMIZER BRACKET: DX 0.000148506 0.000107494 DU -1413.48 628.873 DUDX -1.58917e+07 -2.14605e+06 1.6066e+07 PRESSURE: 34 8976.22 137.981 89.1267 137.981 10282.2 1593.77 89.1267 1593.77 9236.05 GPRESSURE: 34 6338.98 593.407 944.665 1.08935 8413.3 2317.63 -94.0694 2018.78 8473.75 ENERGY: 34 4852.1369 10331.4448 6852.7162 92.3869 -67749.5700 5551.6159 0.0000 0.0000 0.0000 -40069.2693 0.0000 -40069.2693 -40069.2693 0.0000 9498.1559 7742.0093 329585.6008 9498.1559 7742.0093 LINE MINIMIZER BRACKET: DX 1.44244e-05 9.30692e-05 DU -18.2575 647.131 DUDX -2.14605e+06 -362504 1.6066e+07 PRESSURE: 35 8920.66 201.971 110.505 201.971 10259.9 1636.71 110.505 1636.71 9203.83 GPRESSURE: 35 6371.2 694.978 1034.4 44.1186 8544.3 2447.54 -98.1548 2100.38 8599.56 ENERGY: 35 4832.3690 10306.9861 6851.7043 92.2629 -67797.7315 5647.4044 0.0000 0.0000 0.0000 -40067.0047 0.0000 -40067.0047 -40067.0047 0.0000 9461.4539 7838.3547 329585.6008 9461.4539 7838.3547 LINE MINIMIZER BRACKET: DX 1.44244e-05 9.30692e-06 DU -18.2575 2.2646 DUDX -2.14605e+06 -362504 862918 PRESSURE: 36 8959.16 156.654 95.3514 156.654 10274.7 1606.28 95.3514 1606.28 9225.84 GPRESSURE: 36 6348.4 623.009 970.567 13.8685 8451.17 2355.13 -95.1647 2042.55 8510.26 ENERGY: 36 4845.9487 10324.0258 6852.4109 92.3460 -67763.9721 5579.4629 0.0000 0.0000 0.0000 -40069.7779 0.0000 -40069.7779 -40069.7779 0.0000 9486.5589 7769.9444 329585.6008 9486.5589 7769.9444 LINE MINIMIZER BRACKET: DX 2.78445e-06 6.52247e-06 DU -0.508505 2.77311 DUDX -362504 -2422.41 862918 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 6.50072e+07 TO 65007.2 PRESSURE: 37 8524.2 -186.247 -180.428 -186.247 9729.65 1236.41 -180.428 1236.41 8510.48 GPRESSURE: 37 6130.27 15.2952 250.962 -133.747 7634.67 1488.33 -184.684 1293.45 7461.42 ENERGY: 37 4811.4407 10302.9913 6851.1971 89.9724 -67794.6568 4976.3370 0.0000 0.0000 0.0000 -40762.7183 0.0000 -40762.7183 -40762.7183 0.0000 8921.4432 7075.4550 329585.6008 8921.4432 7075.4550 PRESSURE: 38 8281.54 -325.943 -272.225 -325.943 9426.55 1096.47 -272.225 1096.47 8176.59 GPRESSURE: 38 5982.09 -206.451 23.5745 -213.312 7269.29 1191.65 -208.612 1037.62 7062.66 ENERGY: 38 4779.6349 10284.6964 6850.0458 87.6647 -67825.2765 4695.4794 0.0000 0.0000 0.0000 -41127.7554 0.0000 -41127.7554 -41127.7554 0.0000 8628.2253 6771.3466 329585.6008 8628.2253 6771.3466 PRESSURE: 39 7963.22 -446.697 -302.213 -446.697 9035.74 1014.02 -302.213 1014.02 7844.82 GPRESSURE: 39 5770.96 -373.499 -88.1733 -306.896 6888.74 1016.92 -197.92 894.015 6777.42 ENERGY: 39 4721.8525 10257.0809 6847.9499 83.2424 -67886.5027 4419.4647 0.0000 0.0000 0.0000 -41556.9123 0.0000 -41556.9123 -41556.9123 0.0000 8281.2604 6479.0400 329585.6008 8281.2604 6479.0400 LDB: ============= START OF LOAD BALANCING ============== 22.5935 LDB: Largest compute 3229 load 0.015149 is 10.7% of average load 0.141177 LDB: Average compute 0.004708 is 3.3% of average load 0.141177 LDB: TIME 22.5958 LOAD: AVG 0.141177 MAX 0.261226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.29 MB LDB: TIME 22.6044 LOAD: AVG 0.141177 MAX 0.169376 PROXIES: TOTAL 1020 MAXPE 17 MAXPATCH 17 TorusLB MEM: 3327.29 MB LDB: ============== END OF LOAD BALANCING =============== 22.612 LDB: =============== DONE WITH MIGRATION ================ 22.6166 Info: useSync: 1 useProxySync: 0 PRESSURE: 40 7890.89 -331.537 403.565 -331.537 8652.86 1424.03 403.565 1424.03 8666.57 GPRESSURE: 40 6098.2 -253.964 551.303 -31.9052 6620.85 1386.98 920.527 1305.47 7784.78 Info: Initial time: 128 CPUs 0.0162155 s/step 0.187679 days/ns 3351.29 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 4615.9676 10240.9562 6844.7180 75.1569 -68008.6336 4843.8515 0.0000 0.0000 0.0000 -41387.9834 0.0000 -41387.9834 -41387.9834 0.0000 8403.4379 6834.6091 329585.6008 8403.4379 6834.6091 LINE MINIMIZER BRACKET: DX 3.2e-05 6.4e-05 DU -429.157 168.929 DUDX -1.79972e+07 -1.0077e+07 3.67157e+07 PRESSURE: 41 7792.84 -485.894 -246.174 -485.894 8811.18 1029.42 -246.174 1029.42 7755.44 GPRESSURE: 41 5681.77 -425.885 -67.361 -332.981 6698.38 1003.48 -113.554 889.328 6749.93 ENERGY: 41 4679.2359 10244.3735 6846.5081 79.9179 -67934.9588 4337.5521 0.0000 0.0000 0.0000 -41747.3712 0.0000 -41747.3712 -41747.3712 0.0000 8119.8213 6376.6926 329585.6008 8119.8213 6376.6926 LINE MINIMIZER BRACKET: DX 2.53579e-05 3.86421e-05 DU -190.459 359.388 DUDX -1.0077e+07 -4.32232e+06 3.67157e+07 PRESSURE: 42 7766.36 -486.626 -213.141 -486.626 8766.87 1047.42 -213.141 1047.42 7771.25 GPRESSURE: 42 5679.83 -428.672 -42.5785 -327.174 6663.45 1016.29 -65.491 903.239 6780.24 ENERGY: 42 4669.1285 10242.5615 6846.1910 79.1379 -67946.6508 4342.5630 0.0000 0.0000 0.0000 -41767.0689 0.0000 -41767.0689 -41767.0689 0.0000 8101.4939 6374.5056 329585.6008 8101.4939 6374.5056 LINE MINIMIZER BRACKET: DX 6.13032e-06 3.25118e-05 DU -19.6977 379.086 DUDX -4.32232e+06 -2.00209e+06 3.67157e+07 PRESSURE: 43 7755.84 -484.888 -190.254 -484.888 8745.32 1060.58 -190.254 1060.58 7789.54 GPRESSURE: 43 5683.98 -427.788 -24.0261 -320.847 6647.07 1026.93 -31.7948 914.468 6806.17 ENERGY: 43 4663.7848 10241.7993 6846.0278 78.7280 -67952.8590 4351.3520 0.0000 0.0000 0.0000 -41771.1670 0.0000 -41771.1670 -41771.1670 0.0000 8096.8984 6379.0754 329585.6008 8096.8984 6379.0754 LINE MINIMIZER BRACKET: DX 3.25118e-06 2.92606e-05 DU -4.09809 383.184 DUDX -2.00209e+06 -476827 3.67157e+07 PRESSURE: 44 7748.91 -481.802 -165.676 -481.802 8727.22 1075.08 -165.676 1075.08 7813.3 GPRESSURE: 44 5691.55 -425.277 -3.28943 -312.756 6633.79 1039.32 4.76445 927.458 6836.87 ENERGY: 44 4658.9832 10241.2305 6845.8841 78.3614 -67958.4531 4363.7020 0.0000 0.0000 0.0000 -41770.2920 0.0000 -41770.2920 -41770.2920 0.0000 8096.4783 6387.4028 329585.6008 8096.4783 6387.4028 LINE MINIMIZER BRACKET: DX 3.25118e-06 2.92606e-06 DU -4.09809 0.874973 DUDX -2.00209e+06 -476827 1.12163e+06 PRESSURE: 45 7753.44 -484.101 -183.136 -484.101 8739.62 1064.75 -183.136 1064.75 7796.04 GPRESSURE: 45 5685.89 -427.199 -18.097 -318.618 6642.84 1030.43 -21.2466 918.145 6814.8 ENERGY: 45 4662.3086 10241.6127 6845.9833 78.6151 -67954.5766 4354.6673 0.0000 0.0000 0.0000 -41771.3895 0.0000 -41771.3895 -41771.3895 0.0000 8096.3682 6381.1768 329585.6008 8096.3682 6381.1768 LINE MINIMIZER BRACKET: DX 8.99154e-07 2.02691e-06 DU -0.222464 1.09744 DUDX -476827 -10454.7 1.12163e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.76804e+07 TO 17680.4 PRESSURE: 46 7542.33 -503.193 -238.255 -503.193 8505.9 998.842 -238.255 998.842 7532.76 GPRESSURE: 46 5546.4 -458.858 -72.6482 -364.77 6487.08 948.141 -110.157 858.599 6630.89 ENERGY: 46 4583.0483 10184.0353 6843.9313 75.9583 -68005.1192 4180.8488 0.0000 0.0000 0.0000 -42137.2973 0.0000 -42137.2973 -42137.2973 0.0000 7860.3311 6221.4576 329585.6008 7860.3311 6221.4576 PRESSURE: 47 7346.26 -512.758 -273.867 -512.758 8287.73 951 -273.867 951 7311.63 GPRESSURE: 47 5429.46 -481.145 -107.817 -396.351 6347.45 885.212 -167.14 814.092 6489.23 ENERGY: 47 4506.8785 10128.7468 6841.9673 73.4213 -68055.6781 4037.0955 0.0000 0.0000 0.0000 -42467.5687 0.0000 -42467.5687 -42467.5687 0.0000 7648.5398 6088.7153 329585.6008 7648.5398 6088.7153 PRESSURE: 48 6983.44 -515.835 -313.494 -515.835 7885.33 885.615 -313.494 885.615 6942.01 GPRESSURE: 48 5237.43 -508.588 -147.587 -436.617 6105.56 792.325 -230.678 750.458 6277.97 ENERGY: 48 4364.2688 10024.8719 6838.3068 68.6937 -68156.8022 3807.2553 0.0000 0.0000 0.0000 -43053.4058 0.0000 -43053.4058 -43053.4058 0.0000 7270.2584 5873.6494 329585.6008 7270.2584 5873.6494 PRESSURE: 49 6321.98 -495.038 -345.601 -495.038 7174.06 806.855 -345.601 806.855 6333.41 GPRESSURE: 49 4942.14 -529.502 -182.144 -484.258 5733.51 666.099 -280.468 667.151 5987.61 ENERGY: 49 4120.8876 9842.8097 6832.0607 60.5349 -68359.1395 3478.1344 0.0000 0.0000 0.0000 -44024.7122 0.0000 -44024.7122 -44024.7122 0.0000 6609.8169 5554.4192 329585.6008 6609.8169 5554.4192 PRESSURE: 50 5110.61 -431.758 -376.528 -431.758 6008.25 707.745 -376.528 707.745 5294.77 GPRESSURE: 50 4526.62 -529.206 -208.175 -582.06 5329.41 487.173 -292.575 546.959 5620.18 TIMING: 50 CPU: 0.846883, 0.0160997/step Wall: 0.846879, 0.0160997/step, 0.017665 hours remaining, 3357.292969 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 3818.6047 9575.5286 6823.8389 48.7810 -68764.2000 3105.1151 0.0000 0.0000 0.0000 -45392.3318 0.0000 -45392.3318 -45392.3318 0.0000 5471.2093 5158.7368 329585.6008 5471.2093 5158.7368 PRESSURE: 51 3026.61 -500.418 -325.243 -500.418 4653.6 464.193 -325.243 464.193 3600.8 GPRESSURE: 51 4487.73 -856.614 121.318 -1284 5977.53 -66.3695 109.228 130.509 5588.31 ENERGY: 51 4015.3808 9412.9304 6824.7464 39.7377 -69576.3665 3315.2375 0.0000 0.0000 0.0000 -45968.3338 0.0000 -45968.3338 -45968.3338 0.0000 3760.3394 5351.1910 329585.6008 3760.3394 5351.1910 PRESSURE: 52 1741.85 -902.95 -1162.81 -902.95 5244.75 2272.13 -1162.81 2272.13 3782.39 GPRESSURE: 52 7594.59 223.917 -640.306 -4671.56 12804.9 1337.21 1208.19 1676.07 10325.7 ENERGY: 52 7664.2240 10346.6111 6862.8402 62.3120 -71212.3503 8752.0430 0.0000 0.0000 0.0000 -37524.3199 0.0000 -37524.3199 -37524.3199 0.0000 3589.6617 10241.7402 329585.6008 3589.6617 10241.7402 LINE MINIMIZER BRACKET: DX 0.000370846 0.000741692 DU -576.002 8444.01 DUDX -5.50929e+06 3.20429e+06 2.70221e+07 PRESSURE: 53 3641.99 -402.071 -377.859 -402.071 4921.23 577.709 -377.859 577.709 4105.91 GPRESSURE: 53 4297.93 -601.534 -125.221 -891.922 5457.74 230.013 -137.167 346.339 5450.18 ENERGY: 53 3827.0027 9412.8616 6821.7950 40.9268 -69302.5907 3067.4560 0.0000 0.0000 0.0000 -46132.5485 0.0000 -46132.5485 -46132.5485 0.0000 4223.0458 5068.6156 329585.6008 4223.0458 5068.6156 LINE MINIMIZER BRACKET: DX 0.000245959 0.000124887 DU -740.217 164.215 DUDX -5.50929e+06 -350463 3.20429e+06 PRESSURE: 54 3570.3 -406.014 -374.925 -406.014 4880.75 568.418 -374.925 568.418 4049 GPRESSURE: 54 4302.41 -615.232 -111.146 -920.621 5491.45 209.732 -119.097 329.914 5454.66 ENERGY: 54 3840.9580 9410.2627 6821.9775 40.7199 -69331.3928 3082.4058 0.0000 0.0000 0.0000 -46135.0690 0.0000 -46135.0690 -46135.0690 0.0000 4166.6838 5082.8394 329585.6008 4166.6838 5082.8394 LINE MINIMIZER BRACKET: DX 1.31407e-05 0.000111746 DU -2.5205 166.735 DUDX -350463 -31427.1 3.20429e+06 PRESSURE: 55 3510.25 -410.202 -372.024 -410.202 4848.15 560.144 -372.024 560.144 4001.26 GPRESSURE: 55 4308.34 -628.52 -97.6618 -946.656 5523.08 191.24 -102.535 315.08 5460.03 ENERGY: 55 3853.9103 9408.5364 6822.1563 40.5595 -69355.8912 3096.8540 0.0000 0.0000 0.0000 -46133.8747 0.0000 -46133.8747 -46133.8747 0.0000 4119.8897 5097.1477 329585.6008 4119.8897 5097.1477 LINE MINIMIZER BRACKET: DX 1.31407e-05 1.11746e-05 DU -2.5205 1.19429 DUDX -350463 -31427.1 247070 PRESSURE: 56 3563.43 -406.454 -374.618 -406.454 4876.96 567.493 -374.618 567.493 4043.56 GPRESSURE: 56 4302.97 -616.666 -109.691 -923.505 5494.91 207.689 -117.276 328.267 5455.21 ENERGY: 56 3842.3794 9410.0442 6821.9967 40.7009 -69334.1735 3083.9654 0.0000 0.0000 0.0000 -46135.0869 0.0000 -46135.0869 -46135.0869 0.0000 4161.3163 5084.3628 329585.6008 4161.3163 5084.3628 LINE MINIMIZER BRACKET: DX 1.26963e-06 9.90498e-06 DU -0.0178542 1.21214 DUDX -31427.1 -132.691 247070 LINE MINIMIZER REDUCING GRADIENT FROM 2.16371e+07 TO 21637.1 PRESSURE: 57 3123.38 -362.011 -397.837 -362.011 3762.83 741.132 -397.837 741.132 3520.56 GPRESSURE: 57 4090.41 -569.07 -101.926 -462.666 4335.01 414.758 -262.602 573.596 5106.48 ENERGY: 57 3805.3962 9313.3962 6815.8856 39.9666 -69483.5453 2621.5981 0.0000 0.0000 0.0000 -46887.3026 0.0000 -46887.3026 -46887.3026 0.0000 3468.9220 4510.6339 329585.6008 3468.9220 4510.6339 PRESSURE: 58 2708.63 -352.982 -404.616 -352.982 3222.88 719.234 -404.616 719.234 3099.76 GPRESSURE: 58 3939.23 -583.739 -52.6628 -400.013 4010.59 344.99 -252.241 534.036 4899.24 ENERGY: 58 3797.2674 9238.5414 6810.4685 39.7528 -69633.0693 2450.0524 0.0000 0.0000 0.0000 -47296.9869 0.0000 -47296.9869 -47296.9869 0.0000 3010.4241 4283.0223 329585.6008 3010.4241 4283.0223 PRESSURE: 59 1935.3 -398.359 -405.558 -398.359 2508.19 630.677 -405.558 630.677 2316.06 GPRESSURE: 59 3781.29 -740.741 158.974 -477.903 3900.15 30.002 -166.103 384.925 4598.2 ENERGY: 59 3863.5153 9154.3067 6801.6678 40.9064 -69932.5252 2339.8523 0.0000 0.0000 0.0000 -47732.2768 0.0000 -47732.2768 -47732.2768 0.0000 2253.1854 4093.2142 329585.6008 2253.1854 4093.2142 LDB: ============= START OF LOAD BALANCING ============== 22.8443 LDB: Largest compute 3051 load 0.021796 is 12.5% of average load 0.174676 LDB: Average compute 0.006055 is 3.5% of average load 0.174676 LDB: TIME 22.8465 LOAD: AVG 0.174676 MAX 0.219006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3363.29 MB LDB: TIME 22.8477 LOAD: AVG 0.174676 MAX 0.219006 PROXIES: TOTAL 1020 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3363.29 MB LDB: TIME 22.8903 LOAD: AVG 0.174676 MAX 0.184397 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3363.29 MB LDB: ============== END OF LOAD BALANCING =============== 22.8938 LDB: =============== DONE WITH MIGRATION ================ 22.8967 Info: useSync: 1 useProxySync: 0 PRESSURE: 60 381.896 -606.578 -536.288 -606.578 2045.8 705.314 -536.288 705.314 730.461 GPRESSURE: 60 3656.2 -1196.84 703.798 -524.028 5085.05 -899.185 -265.696 489.807 3887.19 Info: Initial time: 128 CPUs 0.0114187 s/step 0.132161 days/ns 3363.29 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 4332.0396 9227.4109 6791.0170 49.6972 -70532.3341 2670.8043 0.0000 0.0000 0.0000 -47461.3651 0.0000 -47461.3651 -47461.3651 0.0000 1052.7189 4209.4829 329585.6008 1052.7189 4209.4829 LINE MINIMIZER BRACKET: DX 0.000108334 0.000216668 DU -435.29 270.912 DUDX -6.10221e+06 -2.09217e+06 4.27795e+06 PRESSURE: 61 1471.75 -465.174 -417.572 -465.174 2233.93 598.935 -417.572 598.935 1826.17 GPRESSURE: 61 3760.56 -913.015 357.99 -580.344 4101.17 -263.583 -121.702 322.82 4426.34 ENERGY: 61 3960.0716 9144.4745 6797.4850 42.7173 -70120.1636 2377.7483 0.0000 0.0000 0.0000 -47797.6669 0.0000 -47797.6669 -47797.6669 0.0000 1843.9512 4096.0238 329585.6008 1843.9512 4096.0238 LINE MINIMIZER BRACKET: DX 6.78088e-05 0.000148859 DU -65.3901 336.302 DUDX -2.09217e+06 136630 4.27795e+06 PRESSURE: 62 1518.18 -457.513 -415.412 -457.513 2255.16 600.44 -415.412 600.44 1875.58 GPRESSURE: 62 3761.14 -894.353 336.915 -569.981 4071.73 -231.405 -124.446 326.377 4444.48 ENERGY: 62 3948.4712 9144.0412 6797.8618 42.4981 -70101.4019 2370.6612 0.0000 0.0000 0.0000 -47797.8684 0.0000 -47797.8684 -47797.8684 0.0000 1882.9733 4092.4539 329585.6008 1882.9733 4092.4539 LINE MINIMIZER BRACKET: DX 6.10279e-05 6.78088e-06 DU -65.5916 0.201494 DUDX -2.09217e+06 -77579.9 136630 PRESSURE: 63 1501.41 -460.269 -416.164 -460.269 2247.33 599.843 -416.164 599.843 1857.74 GPRESSURE: 63 3760.91 -901.087 344.522 -573.754 4082.14 -242.982 -123.395 325.004 4437.98 ENERGY: 63 3952.6143 9144.1624 6797.7246 42.5763 -70108.1807 2373.1437 0.0000 0.0000 0.0000 -47797.9594 0.0000 -47797.9594 -47797.9594 0.0000 1868.8254 4093.6782 329585.6008 1868.8254 4093.6782 LINE MINIMIZER BRACKET: DX 2.45147e-06 4.32941e-06 DU -0.0909417 0.292435 DUDX -77579.9 135.85 136630 LINE MINIMIZER REDUCING GRADIENT FROM 2.18182e+07 TO 21818.2 PRESSURE: 64 744.106 -23.2496 -454.542 -23.2496 1324.94 807.003 -454.542 807.003 1266.7 GPRESSURE: 64 2981.14 -128.501 -187.711 594.015 2844.89 614.1 -292.377 684.233 3658.31 ENERGY: 64 3774.4740 9035.2122 6785.7546 45.6317 -70319.8281 1868.7947 0.0000 0.0000 0.0000 -48809.9608 0.0000 -48809.9608 -48809.9608 0.0000 1111.9160 3161.4476 329585.6008 1111.9160 3161.4476 PRESSURE: 65 297.392 204.648 -364.096 204.648 879.597 906.312 -364.096 906.312 774.24 GPRESSURE: 65 2944.87 120.989 -138.59 1218.16 2572.72 771.581 -129.98 805.734 3220.72 ENERGY: 65 3736.0727 8962.9091 6775.7992 50.5033 -70531.3322 1782.5906 0.0000 0.0000 0.0000 -49223.4573 0.0000 -49223.4573 -49223.4573 0.0000 650.4098 2912.7707 329585.6008 650.4098 2912.7707 PRESSURE: 66 -312.095 518.579 -233.768 518.579 -307.356 999.451 -233.768 999.451 -121.137 GPRESSURE: 66 3146.55 603.241 -36.2028 1393.71 2193.01 900.725 -96.5785 986.03 2556.61 ENERGY: 66 4144.2822 8974.4963 6763.4096 66.1752 -70954.1131 1855.9818 0.0000 0.0000 0.0000 -49149.7680 0.0000 -49149.7680 -49149.7680 0.0000 -246.8626 2632.0585 329585.6008 -246.8626 2632.0585 LINE MINIMIZER BRACKET: DX 9.74279e-05 0.000194856 DU -413.496 73.6893 DUDX -5.95957e+06 -2.79591e+06 4.07122e+06 PRESSURE: 67 0.787726 401.351 -264.359 401.351 421.627 979.049 -264.359 979.049 362.179 GPRESSURE: 67 3087.08 367.757 -67.9407 1553.89 2396.65 857.869 -0.362702 919.679 2890.64 ENERGY: 67 3832.7420 8926.2026 6769.0993 56.3876 -70717.4656 1786.3757 0.0000 0.0000 0.0000 -49346.6585 0.0000 -49346.6585 -49346.6585 0.0000 261.5311 2791.4559 329585.6008 261.5311 2791.4559 LINE MINIMIZER BRACKET: DX 8.58199e-05 0.000109036 DU -123.201 196.891 DUDX -2.79591e+06 -88763 4.07122e+06 PRESSURE: 68 -32.1032 421.519 -253.995 421.519 353.273 985.321 -253.995 985.321 311.085 GPRESSURE: 68 3104.88 396.937 -60.2154 1567.81 2372.48 865.191 6.60608 932.167 2851.68 ENERGY: 68 3854.2563 8926.1669 6768.3961 57.2469 -70741.1298 1789.2949 0.0000 0.0000 0.0000 -49345.7687 0.0000 -49345.7687 -49345.7687 0.0000 210.7517 2776.3488 329585.6008 210.7517 2776.3488 LINE MINIMIZER BRACKET: DX 8.58199e-05 1.09036e-05 DU -123.201 0.889837 DUDX -2.79591e+06 -88763 253594 PRESSURE: 69 -7.83199 406.762 -261.565 406.762 404.044 980.768 -261.565 980.768 348.861 GPRESSURE: 69 3091.89 375.456 -65.8726 1558.22 2390.41 859.856 1.73908 923.013 2880.44 ENERGY: 69 3838.1426 8926.0881 6768.9130 56.6090 -70723.6152 1787.0915 0.0000 0.0000 0.0000 -49346.7710 0.0000 -49346.7710 -49346.7710 0.0000 248.3574 2787.5776 329585.6008 248.3574 2787.5776 LINE MINIMIZER BRACKET: DX 2.84035e-06 8.06324e-06 DU -0.112501 1.00234 DUDX -88763 64.0343 253594 LINE MINIMIZER REDUCING GRADIENT FROM 4.31478e+07 TO 43147.8 PRESSURE: 70 -626.133 18.4138 -411.44 18.4138 -681.572 740.428 -411.44 740.428 -26.1345 GPRESSURE: 70 1729.45 20.1779 -289.21 143.267 1447.24 619.49 -601.701 708.009 2306.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 3917.9910 8838.7730 6757.6654 62.5247 -70919.1900 1297.0484 0.0000 0.0000 0.0000 -50045.1873 0.0000 -50045.1873 -50045.1873 0.0000 -444.6132 1827.8164 329585.6008 -444.6132 1827.8164 PRESSURE: 71 -662.657 127.876 -639.659 127.876 -916.647 638.376 -639.659 638.376 -116.579 GPRESSURE: 71 1865.09 311.67 -527.493 344.054 1756.48 456.629 -905.741 448.207 2102.47 ENERGY: 71 4256.4309 8922.3606 6751.3600 70.1419 -71113.7762 1609.8648 0.0000 0.0000 0.0000 -49503.6181 0.0000 -49503.6181 -49503.6181 0.0000 -565.2940 1908.0138 329585.6008 -565.2940 1908.0138 LINE MINIMIZER BRACKET: DX 8.12524e-05 8.12524e-05 DU -698.416 541.569 DUDX -4.31478e+07 850496 1.35518e+07 PRESSURE: 72 -601.356 11.9987 -403.445 11.9987 -642.352 745.06 -403.445 745.06 -1.92853 GPRESSURE: 72 1748.97 9.19993 -278.74 132.043 1462.41 623.325 -584.825 714.96 2347.83 ENERGY: 72 3897.8985 8840.2428 6758.5685 61.8554 -70899.6769 1293.2035 0.0000 0.0000 0.0000 -50047.9082 0.0000 -50047.9082 -50047.9082 0.0000 -415.2120 1853.0694 329585.6008 -415.2120 1853.0694 LINE MINIMIZER BRACKET: DX 7.31271e-05 8.12524e-06 DU -701.137 2.72087 DUDX -4.31478e+07 -178635 850496 PRESSURE: 73 -605.878 13.022 -404.707 13.022 -649.368 744.278 -404.707 744.278 -6.26564 GPRESSURE: 73 1745.19 10.9292 -280.463 133.822 1459.31 622.727 -587.655 713.871 2340.5 ENERGY: 73 3901.2036 8839.8672 6758.4078 61.9706 -70903.0831 1293.5869 0.0000 0.0000 0.0000 -50048.0470 0.0000 -50048.0470 -50048.0470 0.0000 -420.5041 1848.3339 329585.6008 -420.5041 1848.3339 LINE MINIMIZER BRACKET: DX 1.41329e-06 6.71195e-06 DU -0.138759 2.85963 DUDX -178635 466.759 850496 LINE MINIMIZER REDUCING GRADIENT FROM 9.12536e+06 TO 9125.36 PRESSURE: 74 -570.062 -22.5657 -370.175 -22.5657 -610.723 677.464 -370.175 677.464 82.0045 GPRESSURE: 74 1441.68 -20.634 -298.161 102.105 1167.08 528.824 -500.739 612.404 2107.18 ENERGY: 74 3691.4267 8719.7130 6752.4246 58.0578 -70879.9942 1073.3505 0.0000 0.0000 0.0000 -50585.0216 0.0000 -50585.0216 -50585.0216 0.0000 -366.2602 1571.9826 329585.6008 -366.2602 1571.9826 PRESSURE: 75 -487.01 -41.0802 -349.877 -41.0802 -538.111 625.932 -349.877 625.932 198.824 GPRESSURE: 75 1215.26 -44.8555 -304.477 78.0606 935.031 467.428 -446.717 542.114 1911.15 ENERGY: 75 3506.5349 8612.4277 6746.4337 54.4573 -70856.9802 907.6817 0.0000 0.0000 0.0000 -51029.4449 0.0000 -51029.4449 -51029.4449 0.0000 -275.4322 1353.8131 329585.6008 -275.4322 1353.8131 PRESSURE: 76 -259.848 -55.0613 -327.215 -55.0613 -347.282 544.689 -327.215 544.689 475.891 GPRESSURE: 76 878.744 -79.3151 -301.556 43.5844 570.471 386.994 -377.701 443.679 1587.28 ENERGY: 76 3209.8473 8435.6767 6733.7814 48.2014 -70810.6889 668.9772 0.0000 0.0000 0.0000 -51714.2049 0.0000 -51714.2049 -51714.2049 0.0000 -43.7464 1012.1641 329585.6008 -43.7464 1012.1641 PRESSURE: 77 248.703 -53.7822 -289.683 -53.7822 84.1835 414.117 -289.683 414.117 1091 GPRESSURE: 77 413.737 -130.972 -255.168 -0.456402 49.9953 275.967 -245.267 286.358 1097.6 ENERGY: 77 2902.1230 8223.1393 6714.8899 39.5929 -70717.5664 392.2356 0.0000 0.0000 0.0000 -52445.5858 0.0000 -52445.5858 -52445.5858 0.0000 474.6279 520.4454 329585.6008 474.6279 520.4454 PRESSURE: 78 1400.81 -93.3667 179.142 -93.3667 1051.19 178.028 179.142 178.028 2786.88 GPRESSURE: 78 619.063 -1021.86 594.422 -159.43 -194.949 -14.051 1211.53 -981.168 1317.01 ENERGY: 78 3456.2182 8367.7389 6706.8245 37.9809 -70528.8465 665.7195 0.0000 0.0000 0.0000 -51294.3643 0.0000 -51294.3643 -51294.3643 0.0000 1746.2949 580.3748 329585.6008 1746.2949 580.3748 LINE MINIMIZER BRACKET: DX 0.000298187 0.000596374 DU -731.381 1151.22 DUDX -3.81669e+06 -1.12006e+06 5.83003e+06 PRESSURE: 79 433.843 -53.673 -266.98 -53.673 246.038 369.051 -266.98 369.051 1328.48 GPRESSURE: 79 291.949 -163.226 -218.015 -17.2843 -88.0097 236.062 -167.867 213.111 965.596 ENERGY: 79 2884.3365 8192.5967 6712.4075 37.7752 -70683.1910 341.5964 0.0000 0.0000 0.0000 -52514.4788 0.0000 -52514.4788 -52514.4788 0.0000 669.4530 389.8449 329585.6008 669.4530 389.8449 LDB: ============= START OF LOAD BALANCING ============== 23.1166 LDB: Largest compute 3172 load 0.021024 is 11.8% of average load 0.178198 LDB: Average compute 0.006098 is 3.4% of average load 0.178198 LDB: TIME 23.1187 LOAD: AVG 0.178198 MAX 0.20576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3363.29 MB LDB: TIME 23.1202 LOAD: AVG 0.178198 MAX 0.20576 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3363.29 MB LDB: TIME 23.1282 LOAD: AVG 0.178198 MAX 0.18811 PROXIES: TOTAL 1134 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3363.29 MB LDB: ============== END OF LOAD BALANCING =============== 23.1301 LDB: =============== DONE WITH MIGRATION ================ 23.1325 LINE MINIMIZER BRACKET: DX 0.000109489 0.000486885 DU -68.893 1220.11 DUDX -1.12006e+06 -131923 5.83003e+06 Info: useSync: 1 useProxySync: 0 PRESSURE: 80 515.83 -54.4562 -253.407 -54.4562 318.608 349.037 -253.407 349.037 1437.69 GPRESSURE: 80 248.162 -183.902 -195.214 -25.9549 -139.513 217.223 -122.832 172.73 918.287 Info: Benchmark time: 128 CPUs 0.0108543 s/step 0.125629 days/ns 3363.29 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 2893.0959 8187.6498 6711.5328 37.1989 -70667.8614 328.5091 0.0000 0.0000 0.0000 -52509.8749 0.0000 -52509.8749 -52509.8749 0.0000 757.3767 342.3119 329585.6008 757.3767 342.3119 LINE MINIMIZER BRACKET: DX 0.000109489 4.86885e-05 DU -68.893 4.60395 DUDX -1.12006e+06 -131923 323360 PRESSURE: 81 457.684 -53.8412 -263.303 -53.8412 267.121 363.212 -263.303 363.212 1359.98 GPRESSURE: 81 278.415 -168.746 -211.861 -19.7192 -103.674 230.651 -155.576 201.965 950.971 ENERGY: 81 2885.8208 8190.6044 6712.1434 37.5927 -70678.7440 337.1464 0.0000 0.0000 0.0000 -52515.4363 0.0000 -52515.4363 -52515.4363 0.0000 694.9288 375.2372 329585.6008 694.9288 375.2372 LINE MINIMIZER BRACKET: DX 1.41802e-05 3.45083e-05 DU -0.957444 5.56139 DUDX -131923 -656.064 323360 LINE MINIMIZER REDUCING GRADIENT FROM 4.53564e+06 TO 4535.64 PRESSURE: 82 283.203 -81.5482 -333.003 -81.5482 159.086 348.241 -333.003 348.241 1222.22 GPRESSURE: 82 -113.132 -134.309 -283.893 -55.7852 -505.748 242.801 -304.223 282.32 563.846 ENERGY: 82 2630.4068 7972.5220 6703.7032 33.4787 -70806.3303 123.2767 0.0000 0.0000 0.0000 -53342.9429 0.0000 -53342.9429 -53342.9429 0.0000 554.8367 -18.3449 329585.6008 554.8367 -18.3449 PRESSURE: 83 110.89 -128.985 -364.939 -128.985 69.9155 330.36 -364.939 330.36 1116.79 GPRESSURE: 83 -408.007 -162.16 -301.07 -123.029 -775.81 226.555 -351.134 293.261 277.21 ENERGY: 83 2520.8194 7832.1399 6696.7874 31.6728 -70933.7104 6.4225 0.0000 0.0000 0.0000 -53845.8685 0.0000 -53845.8685 -53845.8685 0.0000 432.5318 -302.2024 329585.6008 432.5318 -302.2024 PRESSURE: 84 -223.399 -224.411 -395.528 -224.411 -159.439 302.496 -395.528 302.496 857.221 GPRESSURE: 84 -786.522 -199.87 -317.405 -242.47 -1129.46 149.991 -407.153 284.683 -208.016 ENERGY: 84 2716.4704 7802.8928 6687.8701 38.6590 -71187.3247 -36.4737 0.0000 0.0000 0.0000 -53977.9061 0.0000 -53977.9061 -53977.9061 0.0000 158.1277 -708.0005 329585.6008 158.1277 -708.0005 PRESSURE: 85 8943.5 3924.06 434.788 3924.06 2561.46 668.385 434.788 668.385 520.55 GPRESSURE: 85 15911.8 11210.2 -3720.79 7577.94 5782.11 -1975.42 934.999 978.078 -683.568 ENERGY: 85 4617.5293 8610.4065 6692.9558 96.9415 -71689.2051 5969.6051 0.0000 0.0000 0.0000 -45701.7669 0.0000 -45701.7669 -45701.7669 0.0000 4008.5014 7003.4521 329585.6008 4008.5014 7003.4521 LINE MINIMIZER BRACKET: DX 0.000554896 0.00110979 DU -132.038 8276.14 DUDX -1.28647e+06 864474 3.05281e+07 PRESSURE: 86 -103.476 -192.56 -387.041 -192.56 -62.7933 311.87 -387.041 311.87 968.758 GPRESSURE: 86 -684.41 -202.841 -307.339 -207.705 -1022.89 188.55 -386.034 289.393 -28.3362 ENERGY: 86 2576.1634 7772.9263 6690.4875 33.9572 -71088.0626 -53.2967 0.0000 0.0000 0.0000 -54067.8250 0.0000 -54067.8250 -54067.8250 0.0000 267.4961 -578.5456 329585.6008 267.4961 -578.5456 LINE MINIMIZER BRACKET: DX 0.000337333 0.000217563 DU -221.957 89.9189 DUDX -1.28647e+06 -21015.4 864474 PRESSURE: 87 -116.712 -196.35 -388.068 -196.35 -72.3076 310.854 -388.068 310.854 958.119 GPRESSURE: 87 -698.213 -204.277 -307.874 -212.378 -1035.84 185.341 -388.138 288.982 -46.9464 ENERGY: 87 2586.5904 7773.4742 6690.1722 34.3070 -71097.9978 -53.9100 0.0000 0.0000 0.0000 -54067.3640 0.0000 -54067.3640 -54067.3640 0.0000 256.3666 -593.6680 329585.6008 256.3666 -593.6680 LINE MINIMIZER BRACKET: DX 0.000337333 2.17563e-05 DU -221.957 0.460991 DUDX -1.28647e+06 -21015.4 63542.4 PRESSURE: 88 -106.81 -193.5 -387.299 -193.5 -65.1512 311.606 -387.299 311.606 966.123 GPRESSURE: 88 -687.927 -203.213 -307.464 -208.874 -1026.15 187.753 -386.556 289.284 -32.9803 ENERGY: 88 2578.6834 7773.0122 6690.4079 34.0418 -71090.5412 -53.4910 0.0000 0.0000 0.0000 -54067.8868 0.0000 -54067.8868 -54067.8868 0.0000 264.7206 -582.3531 329585.6008 264.7206 -582.3531 LINE MINIMIZER BRACKET: DX 5.41672e-06 1.63396e-05 DU -0.0618672 0.522859 DUDX -21015.4 -23.7089 63542.4 LINE MINIMIZER REDUCING GRADIENT FROM 3.8031e+06 TO 3803.1 PRESSURE: 89 -1160.25 -155.432 -356 -155.432 -1053.95 274.288 -356 274.288 -43.3025 GPRESSURE: 89 -1034.51 -151.114 -363.721 -172.646 -1298.91 132.495 -383.639 252.536 -344.937 ENERGY: 89 2582.0029 7536.0475 6673.0560 40.2071 -71625.6869 -174.1274 0.0000 0.0000 0.0000 -54968.5010 0.0000 -54968.5010 -54968.5010 0.0000 -752.5011 -892.7848 329585.6008 -752.5011 -892.7848 PRESSURE: 90 -2203.56 -88.6379 -305.408 -88.6379 -2075.39 261.876 -305.408 261.876 -1129.08 GPRESSURE: 90 -1190.56 -18.64 -435.192 -56.1999 -1424.06 81.8363 -359.061 247.933 -616.859 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 2858.4461 7473.0365 6663.3964 55.8169 -72161.0825 -137.5798 0.0000 0.0000 0.0000 -55247.9665 0.0000 -55247.9665 -55247.9665 0.0000 -1802.6776 -1077.1592 329585.6008 -1802.6776 -1077.1592 PRESSURE: 91 -3799.9 233.788 12.292 233.788 -3613.05 454.487 12.292 454.487 -3390.82 GPRESSURE: 91 -161.067 896.424 -667.876 800.322 -350.883 9.48428 -5.00681 592.916 -954.192 ENERGY: 91 4286.2260 7865.6896 6667.3584 108.4942 -73232.1418 884.1484 0.0000 0.0000 0.0000 -53420.2252 0.0000 -53420.2252 -53420.2252 0.0000 -3601.2542 -488.7138 329585.6008 -3601.2542 -488.7138 LINE MINIMIZER BRACKET: DX 0.000457007 0.000914013 DU -279.466 1827.74 DUDX -1.31211e+06 123740 4.35045e+06 PRESSURE: 92 -2101.75 -97.2965 -311.942 -97.2965 -1973.98 261.644 -311.942 261.644 -1017.26 GPRESSURE: 92 -1186.97 -37.5235 -427.136 -73.3568 -1421.6 87.0008 -363.196 246.198 -591.417 ENERGY: 92 2818.1727 7471.5131 6664.0105 53.8479 -72107.5348 -150.0889 0.0000 0.0000 0.0000 -55250.0795 0.0000 -55250.0795 -55250.0795 0.0000 -1697.6635 -1066.6602 329585.6008 -1697.6635 -1066.6602 LINE MINIMIZER BRACKET: DX 0.000411306 4.57007e-05 DU -281.578 2.11296 DUDX -1.31211e+06 -30227.5 123740 PRESSURE: 93 -2121.94 -95.6256 -310.7 -95.6256 -1994.05 261.657 -310.7 261.657 -1039.28 GPRESSURE: 93 -1187.93 -33.9129 -428.725 -70.0839 -1422.29 85.9824 -362.436 246.489 -596.45 ENERGY: 93 2825.9072 7471.6766 6663.8828 54.2304 -72118.1029 -147.7967 0.0000 0.0000 0.0000 -55250.2025 0.0000 -55250.2025 -55250.2025 0.0000 -1718.4232 -1068.8876 329585.6008 -1718.4232 -1068.8876 LINE MINIMIZER BRACKET: DX 9.03333e-06 3.66673e-05 DU -0.123021 2.23598 DUDX -30227.5 -28.8284 123740 LINE MINIMIZER REDUCING GRADIENT FROM 5.1923e+06 TO 5192.3 PRESSURE: 94 -3214.22 -164.325 -342.322 -164.325 -2856.24 281.08 -342.322 281.08 -1940.64 GPRESSURE: 94 -1819.4 -246.229 -445.67 -201.304 -1732.05 185.931 -407.883 269.938 -824.479 ENERGY: 94 2957.0397 7255.9395 6651.5911 60.4078 -72625.4928 -326.5393 0.0000 0.0000 0.0000 -56027.0540 0.0000 -56027.0540 -56027.0540 0.0000 -2670.3654 -1458.6426 329585.6008 -2670.3654 -1458.6426 PRESSURE: 95 -4062.67 118.335 -356.681 118.335 -3005.05 452.222 -356.681 452.222 -2876.49 GPRESSURE: 95 -1768.65 57.2802 -592.271 434.964 -1068.97 262.801 -402.421 450.112 -956.632 ENERGY: 95 3394.2310 7249.5950 6648.9229 68.4157 -73133.7258 105.1781 0.0000 0.0000 0.0000 -55667.3830 0.0000 -55667.3830 -55667.3830 0.0000 -3314.7382 -1264.7491 329585.6008 -3314.7382 -1264.7491 LINE MINIMIZER BRACKET: DX 0.000344388 0.000344388 DU -776.852 359.671 DUDX -5.1923e+06 -736159 3.51558e+06 PRESSURE: 96 -3398.95 -138.378 -343.952 -138.378 -2985.03 297.702 -343.952 297.702 -2134.73 GPRESSURE: 96 -1849.65 -220.017 -464.457 -150.79 -1708.28 202.477 -408.403 289.793 -864.469 ENERGY: 96 3022.6071 7237.3793 6650.3380 61.9247 -72730.4715 -300.1312 0.0000 0.0000 0.0000 -56058.3535 0.0000 -56058.3535 -56058.3535 0.0000 -2839.5700 -1474.1321 329585.6008 -2839.5700 -1474.1321 LINE MINIMIZER BRACKET: DX 7.11931e-05 0.000273194 DU -31.2995 390.97 DUDX -736159 -132878 3.51558e+06 PRESSURE: 97 -3469.13 -125.344 -344.688 -125.344 -3027.25 305.686 -344.688 305.686 -2209.64 GPRESSURE: 97 -1856.84 -206.25 -472.795 -124.547 -1689.79 208.945 -408.518 298.897 -878.675 ENERGY: 97 3051.2569 7232.6201 6649.9730 62.5254 -72770.8015 -284.1896 0.0000 0.0000 0.0000 -56058.6158 0.0000 -56058.6158 -56058.6158 0.0000 -2902.0060 -1475.1018 329585.6008 -2902.0060 -1475.1018 LINE MINIMIZER BRACKET: DX 2.73194e-05 0.000245875 DU -0.262256 391.233 DUDX -132878 118509 3.51558e+06 PRESSURE: 98 -3436.69 -131.637 -344.34 -131.637 -3008.31 301.862 -344.34 301.862 -2174.94 GPRESSURE: 98 -1853.8 -212.92 -468.856 -137.252 -1699.07 205.94 -408.474 294.565 -872.157 ENERGY: 98 3037.7656 7234.6583 6650.1343 62.2463 -72752.1236 -292.0061 0.0000 0.0000 0.0000 -56059.3251 0.0000 -56059.3251 -56059.3251 0.0000 -2873.3115 -1475.0106 329585.6008 -2873.3115 -1475.0106 LINE MINIMIZER BRACKET: DX 1.46833e-05 1.26362e-05 DU -0.971581 0.709325 DUDX -132878 548.7 118509 LINE MINIMIZER REDUCING GRADIENT FROM 3.84415e+06 TO 3844.15 PRESSURE: 99 -3362.17 -177.819 -343.773 -177.819 -2980.3 304.617 -343.773 304.617 -2163.11 GPRESSURE: 99 -1949.21 -246.991 -450.773 -235.712 -1807.97 254.59 -408.746 304.259 -954.54 ENERGY: 99 2921.6033 7051.5598 6641.4763 55.9223 -72837.4085 -405.7374 0.0000 0.0000 0.0000 -56572.5841 0.0000 -56572.5841 -56572.5841 0.0000 -2835.1916 -1570.5734 329585.6008 -2835.1916 -1570.5734 PRESSURE: 100 -3300.02 -207.342 -340.884 -207.342 -2926.47 310.313 -340.884 310.313 -2173.18 GPRESSURE: 100 -2005.69 -264.557 -435.879 -291.659 -1845.39 293.447 -403.701 315.619 -1024.09 Info: Benchmark time: 128 CPUs 0.0103284 s/step 0.119542 days/ns 3363.29 MB memory TIMING: 100 CPU: 1.455, 0.0121623/step Wall: 1.45499, 0.0121623/step, 0.0131758 hours remaining, 3363.292969 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 2868.5543 6920.1183 6634.9405 52.5645 -72922.4822 -467.9523 0.0000 0.0000 0.0000 -56914.2570 0.0000 -56914.2570 -56914.2570 0.0000 -2799.8898 -1625.0564 329585.6008 -2799.8898 -1625.0564 PRESSURE: 101 -3228.17 -294.391 -328.705 -294.391 -2755.74 301.097 -328.705 301.097 -2245.44 GPRESSURE: 101 -2029.25 -352.146 -402.005 -452.159 -1697.16 349.352 -373.094 303.067 -1108.11 ENERGY: 101 2956.7661 6813.7190 6628.4452 55.8988 -73092.4210 -443.2640 0.0000 0.0000 0.0000 -57080.8559 0.0000 -57080.8559 -57080.8559 0.0000 -2743.1179 -1611.5071 329585.6008 -2743.1179 -1611.5071 PRESSURE: 102 1422.79 -9708.92 2093.43 -9708.92 15124.6 -4437.71 2093.43 -4437.71 -1182.8 GPRESSURE: 102 10100 -17454.3 1105.28 -23948.8 31325.3 -2323.52 5834.87 -8422.95 -87.8877 ENERGY: 102 3989.5609 7216.3687 6637.2560 104.7667 -73432.3233 9450.7492 0.0000 0.0000 0.0000 -46033.6218 0.0000 -46033.6218 -46033.6218 0.0000 5121.5157 13779.1401 329585.6008 5121.5157 13779.1401 LINE MINIMIZER BRACKET: DX 0.000372023 0.000744047 DU -166.599 11047.2 DUDX -1.39257e+06 609263 8.33956e+07 PRESSURE: 103 -3243.69 -257.605 -334.424 -257.605 -2823.16 310.713 -334.424 310.713 -2219.95 GPRESSURE: 103 -2039.3 -308.078 -413.717 -382.018 -1787 337.982 -388.072 317.98 -1093.95 ENERGY: 103 2904.0678 6822.8955 6629.4555 53.4913 -73043.4861 -476.3268 0.0000 0.0000 0.0000 -57109.9029 0.0000 -57109.9029 -57109.9029 0.0000 -2762.2666 -1640.0825 329585.6008 -2762.2666 -1640.0825 LINE MINIMIZER BRACKET: DX 0.000264813 0.00010721 DU -195.646 29.047 DUDX -1.39257e+06 -48817.9 609263 PRESSURE: 104 -3242.11 -260.574 -333.979 -260.574 -2817.58 310.172 -333.979 310.172 -2222.42 GPRESSURE: 104 -2039.21 -311.358 -412.647 -387.548 -1780.55 339.397 -386.937 317.169 -1095.82 ENERGY: 104 2908.3242 6821.1941 6629.3246 53.6783 -73048.4020 -474.2351 0.0000 0.0000 0.0000 -57110.1159 0.0000 -57110.1159 -57110.1159 0.0000 -2760.7050 -1638.5266 329585.6008 -2760.7050 -1638.5266 LINE MINIMIZER BRACKET: DX 1.0721e-05 9.64893e-05 DU -0.213025 29.26 DUDX -48817.9 12131.5 609263 PRESSURE: 105 -3242.42 -260.001 -334.062 -260.001 -2818.67 310.272 -334.062 310.272 -2221.95 GPRESSURE: 105 -2039.25 -310.721 -412.849 -386.48 -1781.82 339.124 -387.155 317.324 -1095.48 ENERGY: 105 2907.5002 6821.5032 6629.3489 53.6419 -73047.4763 -474.6498 0.0000 0.0000 0.0000 -57110.1319 0.0000 -57110.1319 -57110.1319 0.0000 -2761.0115 -1638.8473 329585.6008 -2761.0115 -1638.8473 LINE MINIMIZER BRACKET: DX 8.68889e-06 2.03214e-06 DU -0.22898 0.0159541 DUDX -48817.9 513.004 12131.5 LINE MINIMIZER REDUCING GRADIENT FROM 2.92978e+06 TO 2929.78 PRESSURE: 106 -2475.47 -415.941 -258.54 -415.941 -2016.76 124.271 -258.54 124.271 -1770.32 GPRESSURE: 106 -1859.47 -524.954 -285.14 -648.211 -1457.71 123.3 -221.813 98.0072 -1293.01 ENERGY: 106 2613.1125 6532.5153 6617.6849 56.2920 -73010.0693 -482.3431 0.0000 0.0000 0.0000 -57672.8076 0.0000 -57672.8076 -57672.8076 0.0000 -2087.5169 -1536.7327 329585.6008 -2087.5169 -1536.7327 PRESSURE: 107 -1308.77 -1401.59 53.0098 -1401.59 443.098 -398.175 53.0098 -398.175 -1200.89 GPRESSURE: 107 -571.481 -2181.7 0.494109 -2763.86 1838.99 -228.503 507.692 -748.253 -1281.48 ENERGY: 107 2512.5534 6388.1889 6610.9076 70.0737 -72972.6137 533.3623 0.0000 0.0000 0.0000 -56857.5277 0.0000 -56857.5277 -56857.5277 0.0000 -688.8549 -4.6571 329585.6008 -688.8549 -4.6571 LINE MINIMIZER BRACKET: DX 0.000369143 0.000369143 DU -562.676 815.28 DUDX -2.92978e+06 -333011 6.60773e+06 PRESSURE: 108 -2392.53 -450.86 -245.673 -450.86 -1893.43 100.099 -245.673 100.099 -1721.58 GPRESSURE: 108 -1816.47 -578.57 -268.575 -717.553 -1349.52 103.258 -193.28 63.4081 -1302.41 ENERGY: 108 2594.2368 6511.9243 6616.7787 57.1608 -73006.3391 -453.1181 0.0000 0.0000 0.0000 -57679.3566 0.0000 -57679.3566 -57679.3566 0.0000 -2002.5121 -1489.4697 329585.6008 -2002.5121 -1489.4697 LINE MINIMIZER BRACKET: DX 3.69143e-05 0.000332228 DU -6.54895 821.829 DUDX -333011 -15223.9 6.60773e+06 PRESSURE: 109 -2315.14 -488.296 -232.344 -488.296 -1770.34 75.7281 -232.344 75.7281 -1676.9 GPRESSURE: 109 -1769.9 -637.064 -252.456 -793.07 -1230.55 83.9634 -163.465 27.523 -1309.35 ENERGY: 109 2578.9048 6494.6542 6616.0095 58.0411 -73002.9466 -419.2805 0.0000 0.0000 0.0000 -57674.6174 0.0000 -57674.6174 -57674.6174 0.0000 -1920.7925 -1436.5991 329585.6008 -1920.7925 -1436.5991 LINE MINIMIZER BRACKET: DX 3.69143e-05 3.32228e-05 DU -6.54895 4.73916 DUDX -333011 -15223.9 305030 PRESSURE: 110 -2384.94 -454.33 -244.415 -454.33 -1881.68 97.7891 -244.415 97.7891 -1717.16 GPRESSURE: 110 -1812.19 -583.952 -267.013 -724.505 -1338.63 101.394 -190.483 60.0455 -1303.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 2592.6329 6510.1437 6616.6998 57.2446 -73006.0119 -450.0753 0.0000 0.0000 0.0000 -57679.3662 0.0000 -57679.3662 -57679.3662 0.0000 -1994.5927 -1484.6678 329585.6008 -1994.5927 -1484.6678 LINE MINIMIZER BRACKET: DX 3.32228e-06 2.99006e-05 DU -0.00958438 4.74875 DUDX -15223.9 15215.6 305030 LINE MINIMIZER REDUCING GRADIENT FROM 6.92994e+06 TO 6929.94 PRESSURE: 111 -1993.03 -273.029 -284.339 -273.029 -1790.59 212.058 -284.339 212.058 -1420.54 GPRESSURE: 111 -1993.7 -242.065 -253.754 -276.157 -1913.73 179.77 -287.371 269.524 -1423.79 ENERGY: 111 2433.1095 6324.0153 6606.7676 60.5754 -72980.3531 -688.8774 0.0000 0.0000 0.0000 -58244.7627 0.0000 -58244.7627 -58244.7627 0.0000 -1734.7201 -1777.0734 329585.6008 -1734.7201 -1777.0734 PRESSURE: 112 -1558.38 -224.601 -272.516 -224.601 -1275.06 253.969 -272.516 253.969 -1104.11 GPRESSURE: 112 -1963.44 -137.179 -198.297 -146.766 -1686.24 227.866 -243.545 365.503 -1478.83 ENERGY: 112 2397.3500 6210.1542 6598.6665 67.7240 -72954.9528 -646.7937 0.0000 0.0000 0.0000 -58327.8517 0.0000 -58327.8517 -58327.8517 0.0000 -1312.5188 -1709.5058 329585.6008 -1312.5188 -1709.5058 PRESSURE: 113 -760.546 161.029 -222.645 161.029 1702.09 583.636 -222.645 583.636 -529.952 GPRESSURE: 113 -1684.49 581.209 -59.3899 1039.24 2758 933.113 -82.8425 1075.4 -1468.46 ENERGY: 113 2633.3535 6203.8823 6594.9645 87.3650 -72904.4367 417.0350 0.0000 0.0000 0.0000 -56967.8365 0.0000 -56967.8365 -56967.8365 0.0000 137.1965 -131.6511 329585.6008 137.1965 -131.6511 LINE MINIMIZER BRACKET: DX 0.000158557 0.000317113 DU -83.089 1360.02 DUDX -1.66708e+06 626781 1.02171e+07 PRESSURE: 114 -1674.05 -240.31 -276.416 -240.31 -1439.53 238.705 -276.416 238.705 -1188.87 GPRESSURE: 114 -1978.36 -169.287 -214.3 -188.992 -1798.8 206.647 -255.771 331.952 -1466.85 ENERGY: 114 2395.6447 6234.1886 6600.6448 65.4885 -72961.8791 -674.8773 0.0000 0.0000 0.0000 -58340.7899 0.0000 -58340.7899 -58340.7899 0.0000 -1434.1487 -1748.0064 329585.6008 -1434.1487 -1748.0064 LINE MINIMIZER BRACKET: DX 0.000115378 4.31782e-05 DU -96.0271 12.9381 DUDX -1.66708e+06 -19619.7 626781 PRESSURE: 115 -1662.36 -238.891 -276.05 -238.891 -1424.05 240.031 -276.05 240.031 -1180.34 GPRESSURE: 115 -1977.02 -166.305 -212.727 -185.264 -1789.57 208.375 -254.595 334.923 -1468.17 ENERGY: 115 2395.4448 6231.5447 6600.4252 65.7037 -72961.1878 -672.6716 0.0000 0.0000 0.0000 -58340.7410 0.0000 -58340.7410 -58340.7410 0.0000 -1422.2480 -1744.9202 329585.6008 -1422.2480 -1744.9202 LINE MINIMIZER BRACKET: DX 0.000115378 4.31782e-06 DU -96.0271 0.0488335 DUDX -1.66708e+06 -19619.7 42943 PRESSURE: 116 -1670.35 -239.864 -276.293 -239.864 -1434.63 239.118 -276.293 239.118 -1186.16 GPRESSURE: 116 -1977.96 -168.347 -213.794 -187.821 -1795.91 207.183 -255.39 332.883 -1467.27 ENERGY: 116 2395.5723 6233.3443 6600.5747 65.5565 -72961.6611 -674.1916 0.0000 0.0000 0.0000 -58340.8049 0.0000 -58340.8049 -58340.8049 0.0000 -1430.3812 -1747.0459 329585.6008 -1430.3812 -1747.0459 LINE MINIMIZER BRACKET: DX 1.36948e-06 2.94834e-06 DU -0.0150171 0.0638505 DUDX -19619.7 178.546 42943 LINE MINIMIZER REDUCING GRADIENT FROM 3.0159e+06 TO 3015.9 PRESSURE: 117 -1637.63 -272.31 -248.334 -272.31 -1637.5 179.519 -248.334 179.519 -1179.32 GPRESSURE: 117 -2038.43 -211.558 -204.761 -278.565 -2194.31 127.228 -272.9 218.213 -1540.29 ENERGY: 117 2294.8913 6103.7162 6590.0763 58.7998 -73050.1095 -820.9231 0.0000 0.0000 0.0000 -58823.5489 0.0000 -58823.5489 -58823.5489 0.0000 -1484.8144 -1924.3446 329585.6008 -1484.8144 -1924.3446 PRESSURE: 118 -1621.02 -277.881 -215.01 -277.881 -1704.97 180.858 -215.01 180.858 -1170.09 GPRESSURE: 118 -2077.72 -208.309 -191.042 -281.578 -2303.64 126.507 -261.129 212.493 -1577.72 ENERGY: 118 2246.7790 6013.1615 6582.3827 53.0779 -73138.3843 -876.1303 0.0000 0.0000 0.0000 -59119.1135 0.0000 -59119.1135 -59119.1135 0.0000 -1498.6942 -1986.3602 329585.6008 -1498.6942 -1986.3602 PRESSURE: 119 -1647.71 -257.823 -156.095 -257.823 -1799.85 226.729 -156.095 226.729 -1208.73 GPRESSURE: 119 -2126.83 -149.268 -172.542 -235.575 -2331.03 176.569 -240.476 262.042 -1616.67 ENERGY: 119 2303.2770 5948.9930 6575.0734 45.1014 -73314.4740 -885.3595 0.0000 0.0000 0.0000 -59327.3886 0.0000 -59327.3886 -59327.3886 0.0000 -1552.0950 -2024.8443 329585.6008 -1552.0950 -2024.8443 PRESSURE: 120 -1807.71 97.7444 -105.992 97.7444 -1222.34 487.707 -105.992 487.707 -1516.75 GPRESSURE: 120 -1935.2 688.318 -97.8306 344.704 -75.8728 750.596 -259.577 606.592 -1489.87 Info: Benchmark time: 128 CPUs 0.0102178 s/step 0.118261 days/ns 3363.29 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 3080.1654 6244.1483 6579.2124 46.1556 -73665.0100 -202.0467 0.0000 0.0000 0.0000 -57917.3749 0.0000 -57917.3749 -57917.3749 0.0000 -1515.6013 -1166.9796 329585.6008 -1515.6013 -1166.9796 LINE MINIMIZER BRACKET: DX 0.000445567 0.000891134 DU -208.275 1410.01 DUDX -1.02845e+06 104223 3.5841e+06 PRESSURE: 121 -1641.62 -261.921 -161.369 -261.921 -1792.71 219.682 -161.369 219.682 -1201.08 GPRESSURE: 121 -2123.83 -159.17 -174.135 -243.262 -2340.73 168.309 -242.058 253.761 -1615 ENERGY: 121 2288.4184 5948.5478 6575.3080 45.6706 -73296.8850 -890.4484 0.0000 0.0000 0.0000 -59329.3886 0.0000 -59329.3886 -59329.3886 0.0000 -1545.1384 -2026.5209 329585.6008 -1545.1384 -2026.5209 LINE MINIMIZER BRACKET: DX 0.00040101 4.45567e-05 DU -210.275 1.99997 DUDX -1.02845e+06 -13655.7 104223 PRESSURE: 122 -1642.29 -261.465 -160.744 -261.465 -1793.59 220.48 -160.744 220.48 -1201.92 GPRESSURE: 122 -2124.2 -158.066 -173.947 -242.401 -2339.78 169.232 -241.867 254.691 -1615.21 ENERGY: 122 2290.0442 5948.5235 6575.2751 45.6014 -73298.9330 -889.9328 0.0000 0.0000 0.0000 -59329.4216 0.0000 -59329.4216 -59329.4216 0.0000 -1545.9340 -2026.4011 329585.6008 -1545.9340 -2026.4011 LINE MINIMIZER BRACKET: DX 5.19674e-06 3.936e-05 DU -0.0329939 2.03297 DUDX -13655.7 -2.4347 104223 LINE MINIMIZER REDUCING GRADIENT FROM 2.14137e+06 TO 2141.37 PRESSURE: 123 -2262.15 -316.722 -184.91 -316.722 -2558.78 217.185 -184.91 217.185 -1837.57 GPRESSURE: 123 -2338.37 -246.635 -225.565 -307.119 -2702.31 146.72 -276.253 214.655 -1797.87 ENERGY: 123 2272.6086 5843.8996 6561.7981 41.4235 -73634.4636 -1039.7595 0.0000 0.0000 0.0000 -59954.4933 0.0000 -59954.4933 -59954.4933 0.0000 -2219.4969 -2279.5152 329585.6008 -2219.4969 -2279.5152 PRESSURE: 124 -2928.55 -340.041 -199.504 -340.041 -3267.1 249.851 -199.504 249.851 -2529.28 GPRESSURE: 124 -2507.79 -272.793 -265.605 -320.244 -2847.75 172.828 -295.126 236.195 -1950.48 ENERGY: 124 2458.9845 5836.9339 6553.3409 41.8679 -73970.4422 -1088.2013 0.0000 0.0000 0.0000 -60167.5164 0.0000 -60167.5164 -60167.5164 0.0000 -2908.3099 -2435.3418 329585.6008 -2908.3099 -2435.3418 PRESSURE: 125 -4417.97 -409.978 -218.571 -409.978 -4772.4 335.746 -218.571 335.746 -4101.21 GPRESSURE: 125 -2739.7 -344.502 -330.246 -381.665 -2949 243.995 -314.95 288.78 -2189.88 ENERGY: 125 3486.7498 6100.3278 6551.3366 58.0988 -74644.1518 -992.5655 0.0000 0.0000 0.0000 -59440.2043 0.0000 -59440.2043 -59440.2043 0.0000 -4430.5263 -2626.1913 329585.6008 -4430.5263 -2626.1913 LINE MINIMIZER BRACKET: DX 0.000431587 0.000863174 DU -213.023 727.312 DUDX -934831 -56893.9 1.7815e+06 PRESSURE: 126 -3068.56 -344.601 -202.181 -344.601 -3412.8 257.473 -202.181 257.473 -2675.61 GPRESSURE: 126 -2538.11 -277.198 -273.287 -322.755 -2870.19 179.351 -298.516 241.634 -1979.09 ENERGY: 126 2521.7427 5847.0524 6552.2689 42.5290 -74037.7378 -1090.7670 0.0000 0.0000 0.0000 -60164.9117 0.0000 -60164.9117 -60164.9117 0.0000 -3052.3268 -2462.4638 329585.6008 -3052.3268 -2462.4638 LINE MINIMIZER BRACKET: DX 0.000431587 8.63174e-05 DU -213.023 2.60466 DUDX -934831 -56893.9 118321 PRESSURE: 127 -2974.03 -341.502 -200.388 -341.502 -3314.49 252.309 -200.388 252.309 -2576.77 GPRESSURE: 127 -2517.81 -274.216 -268.127 -321.026 -2855.24 174.926 -296.25 237.947 -1959.88 ENERGY: 127 2478.5378 5839.8222 6552.9681 42.0624 -73992.4009 -1089.2923 0.0000 0.0000 0.0000 -60168.3027 0.0000 -60168.3027 -60168.3027 0.0000 -2955.0967 -2444.3110 329585.6008 -2955.0967 -2444.3110 LINE MINIMIZER BRACKET: DX 2.82013e-05 5.81161e-05 DU -0.78633 3.39099 DUDX -56893.9 242.38 118321 LINE MINIMIZER REDUCING GRADIENT FROM 1.65153e+06 TO 1651.53 PRESSURE: 128 -3233.27 -354.193 -180.895 -354.193 -3629.47 204.981 -180.895 204.981 -2789.64 GPRESSURE: 128 -2664.23 -282.793 -225.592 -325.586 -3031.32 156.515 -244.791 205.024 -2049.62 ENERGY: 128 2409.1822 5656.4921 6539.6495 39.1126 -74194.6765 -1164.1289 0.0000 0.0000 0.0000 -60714.3689 0.0000 -60714.3689 -60714.3689 0.0000 -3217.4619 -2581.7239 329585.6008 -3217.4619 -2581.7239 PRESSURE: 129 -3537.17 -363.266 -167.472 -363.266 -3988.31 161.187 -167.472 161.187 -3034.15 GPRESSURE: 129 -2794.37 -285.51 -193.635 -325.363 -3191.63 137.653 -205.802 170.622 -2100.24 ENERGY: 129 2463.3414 5548.3492 6530.8669 38.7256 -74397.0769 -1194.8337 0.0000 0.0000 0.0000 -61010.6275 0.0000 -61010.6275 -61010.6275 0.0000 -3519.8761 -2695.4111 329585.6008 -3519.8761 -2695.4111 PRESSURE: 130 -4273.61 -393.215 -158.356 -393.215 -4798.48 5.54293 -158.356 5.54293 -3395.64 GPRESSURE: 130 -3006.19 -294.954 -140.97 -273.631 -3385.97 -231.364 -244.151 -47.4138 -1444.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 2938.2030 5561.6188 6528.4110 46.5900 -74801.8145 -1019.8996 0.0000 0.0000 0.0000 -60746.8913 0.0000 -60746.8913 -60746.8913 0.0000 -4155.9093 -2612.2847 329585.6008 -4155.9093 -2612.2847 LINE MINIMIZER BRACKET: DX 0.000423435 0.00084687 DU -296.259 263.736 DUDX -994378 -401122 1.29728e+06 PRESSURE: 131 -3727.89 -368.821 -162.464 -368.821 -4210.18 136.333 -162.464 136.333 -3176.39 GPRESSURE: 131 -2860.83 -286.298 -179.571 -323.457 -3274 119.257 -190.315 146.36 -2091.73 ENERGY: 131 2547.2783 5520.7401 6528.2557 39.7074 -74510.9429 -1189.5107 0.0000 0.0000 0.0000 -61064.4722 0.0000 -61064.4722 -61064.4722 0.0000 -3704.8197 -2742.1859 329585.6008 -3704.8197 -2742.1859 LINE MINIMIZER BRACKET: DX 0.000238369 0.000608501 DU -53.8447 317.581 DUDX -401122 -47037.5 1.29728e+06 PRESSURE: 132 -3778.83 -370.416 -161.492 -370.416 -4268.86 129.549 -161.492 129.549 -3211.77 GPRESSURE: 132 -2877.02 -286.524 -176.359 -322.56 -3293.62 111.873 -187.523 138.781 -2081.51 ENERGY: 132 2574.8777 5517.5719 6527.8553 40.1043 -74540.0386 -1184.8095 0.0000 0.0000 0.0000 -61064.4389 0.0000 -61064.4389 -61064.4389 0.0000 -3753.1500 -2750.7164 329585.6008 -3753.1500 -2750.7164 LINE MINIMIZER BRACKET: DX 0.000238369 6.08501e-05 DU -53.8447 0.0332418 DUDX -401122 -47037.5 48681.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.70455e+06 TO 1704.55 PRESSURE: 133 -3633.69 -376.797 -129.745 -376.797 -4008.91 57.683 -129.745 57.683 -2903.53 GPRESSURE: 133 -3027.13 -301.791 -127.949 -312.83 -3327.5 -90.9507 -188.428 29.8394 -1880.35 ENERGY: 133 2408.2468 5362.0416 6520.0445 37.7772 -74596.0281 -1176.4904 0.0000 0.0000 0.0000 -61444.4085 0.0000 -61444.4085 -61444.4085 0.0000 -3515.3746 -2744.9910 329585.6008 -3515.3746 -2744.9910 PRESSURE: 134 -3520.43 -427.348 -40.7516 -427.348 -3563.17 -302.99 -40.7516 -302.99 -2187.34 GPRESSURE: 134 -3203.43 -390.446 237.277 -115.65 -2983.78 -1743.64 -433.047 -555.483 336.42 ENERGY: 134 2343.5847 5287.7575 6515.1392 37.1513 -74651.9323 -855.9114 0.0000 0.0000 0.0000 -61324.2110 0.0000 -61324.2110 -61324.2110 0.0000 -3090.3150 -1950.2601 329585.6008 -3090.3150 -1950.2601 LINE MINIMIZER BRACKET: DX 0.000367352 0.000367352 DU -379.97 120.197 DUDX -1.70455e+06 -590554 1.95792e+06 PRESSURE: 135 -3595.64 -381.485 -116.03 -381.485 -3912.49 8.08844 -116.03 8.08844 -2764.97 GPRESSURE: 135 -3075.94 -311.608 -88.9146 -291.716 -3301.63 -285.613 -212.014 -49.5855 -1621.92 ENERGY: 135 2376.1466 5328.9059 6518.2553 37.3548 -74614.0888 -1137.2667 0.0000 0.0000 0.0000 -61490.6929 0.0000 -61490.6929 -61490.6929 0.0000 -3424.3660 -2666.4938 329585.6008 -3424.3660 -2666.4938 LINE MINIMIZER BRACKET: DX 0.000118191 0.00024916 DU -46.2844 166.482 DUDX -590554 -164531 1.95792e+06 PRESSURE: 136 -3588.05 -383.096 -112.361 -383.096 -3889.38 -6.66849 -112.361 -6.66849 -2729.66 GPRESSURE: 136 -3086.6 -314.69 -76.3911 -284.579 -3290.71 -347.586 -220.521 -73.3078 -1538.32 ENERGY: 136 2370.7311 5323.0218 6517.9071 37.2901 -74617.9013 -1124.4620 0.0000 0.0000 0.0000 -61493.4131 0.0000 -61493.4131 -61493.4131 0.0000 -3402.3648 -2638.5445 329585.6008 -3402.3648 -2638.5445 LINE MINIMIZER BRACKET: DX 2.4916e-05 0.000224244 DU -2.72022 169.202 DUDX -164531 -49813.2 1.95792e+06 PRESSURE: 137 -3581.29 -384.84 -108.692 -384.84 -3867.35 -21.7228 -108.692 -21.7228 -2695.32 GPRESSURE: 137 -3096.35 -317.926 -63.1769 -277.028 -3278.6 -412.29 -229.665 -97.5657 -1450.79 ENERGY: 137 2366.2626 5318.0581 6517.6014 37.2397 -74621.3166 -1111.1292 0.0000 0.0000 0.0000 -61493.2840 0.0000 -61493.2840 -61493.2840 0.0000 -3381.3182 -2608.5803 329585.6008 -3381.3182 -2608.5803 LINE MINIMIZER BRACKET: DX 2.4916e-05 2.24244e-05 DU -2.72022 0.129107 DUDX -164531 -49813.2 63990.2 PRESSURE: 138 -3585.02 -383.832 -110.761 -383.832 -3879.68 -13.1894 -110.761 -13.1894 -2714.6 GPRESSURE: 138 -3090.96 -316.073 -70.7155 -281.329 -3285.59 -375.45 -224.429 -83.8102 -1500.65 ENERGY: 138 2368.6808 5320.7581 6517.7692 37.2666 -74619.4405 -1118.7127 0.0000 0.0000 0.0000 -61493.6784 0.0000 -61493.6784 -61493.6784 0.0000 -3393.0982 -2625.7317 329585.6008 -3393.0982 -2625.7317 LINE MINIMIZER BRACKET: DX 1.00506e-05 1.23739e-05 DU -0.265311 0.394418 DUDX -49813.2 -147.397 63990.2 LINE MINIMIZER REDUCING GRADIENT FROM 6.77445e+06 TO 6774.45 PRESSURE: 139 -3390.62 -353.345 -124.189 -353.345 -3708.76 112.025 -124.189 112.025 -2776.02 GPRESSURE: 139 -3200.12 -303.655 -112.37 -339.445 -3487.74 122.875 -103.208 140.572 -2515.5 ENERGY: 139 2251.2780 5243.9644 6512.3724 36.7661 -74647.4858 -1318.7296 0.0000 0.0000 0.0000 -61921.8345 0.0000 -61921.8345 -61921.8345 0.0000 -3291.8007 -3067.7860 329585.6008 -3291.8007 -3067.7860 PRESSURE: 140 -3219.49 -334.245 -129.157 -334.245 -3495.89 122.456 -129.157 122.456 -2589.66 GPRESSURE: 140 -3305.92 -303.977 -95.0674 -335.487 -3554.34 127.07 -82.9309 141.958 -2638.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 2290.5329 5242.4615 6509.4275 40.6940 -74672.9006 -1335.7543 0.0000 0.0000 0.0000 -61925.5391 0.0000 -61925.5391 -61925.5391 0.0000 -3101.6781 -3166.3943 329585.6008 -3101.6781 -3166.3943 PRESSURE: 141 -2947.47 -307.865 -108.99 -307.865 -3176.24 139.018 -108.99 139.018 -2356.17 GPRESSURE: 141 -3455.75 -303.879 -73.2809 -312.817 -3678.88 140.876 -38.6306 147.974 -2830.9 ENERGY: 141 2519.1734 5418.8360 6510.2709 79.8486 -74720.9390 -1279.8702 0.0000 0.0000 0.0000 -61472.6803 0.0000 -61472.6803 -61472.6803 0.0000 -2826.6256 -3321.8423 329585.6008 -2826.6256 -3321.8423 LINE MINIMIZER BRACKET: DX 0.000187737 0.000375473 DU -3.70455 452.859 DUDX -778276 678345 1.52879e+06 PRESSURE: 142 -3299.79 -343.384 -127.066 -343.384 -3593.96 115.396 -127.066 115.396 -2675.87 GPRESSURE: 142 -3255.84 -304.235 -103.669 -338.21 -3522.7 125.729 -92.3534 141.899 -2586.82 ENERGY: 142 2253.5608 5233.2233 6510.4544 38.0338 -74660.7751 -1332.3205 0.0000 0.0000 0.0000 -61957.8233 0.0000 -61957.8233 -61957.8233 0.0000 -3189.8713 -3121.7881 329585.6008 -3189.8713 -3121.7881 LINE MINIMIZER BRACKET: DX 9.65216e-05 9.12149e-05 DU -35.9888 32.2842 DUDX -778276 14421.9 678345 PRESSURE: 143 -3308.61 -344.375 -126.769 -344.375 -3604.97 114.908 -126.769 114.908 -2685.67 GPRESSURE: 143 -3250.42 -304.214 -104.522 -338.405 -3519.33 125.576 -93.3486 141.904 -2580.76 ENERGY: 143 2251.5371 5233.3711 6510.6129 37.8440 -74659.4911 -1331.4978 0.0000 0.0000 0.0000 -61957.6237 0.0000 -61957.6237 -61957.6237 0.0000 -3199.7510 -3116.8357 329585.6008 -3199.7510 -3116.8357 LINE MINIMIZER BRACKET: DX 9.65216e-06 9.12149e-05 DU -0.199545 32.2842 DUDX -60297.5 14421.9 678345 PRESSURE: 144 -3301.61 -343.59 -127.003 -343.59 -3596.22 115.3 -127.003 115.3 -2677.89 GPRESSURE: 144 -3254.74 -304.234 -103.842 -338.254 -3522.02 125.707 -92.5552 141.91 -2585.6 ENERGY: 144 2253.1136 5233.2364 6510.4863 37.9935 -74660.5198 -1332.1594 0.0000 0.0000 0.0000 -61957.8494 0.0000 -61957.8494 -61957.8494 0.0000 -3191.9034 -3120.7854 329585.6008 -3191.9034 -3120.7854 LINE MINIMIZER BRACKET: DX 7.66897e-06 1.98319e-06 DU -0.225635 0.0260901 DUDX -60297.5 -864.737 14421.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.23817e+06 TO 1238.17 PRESSURE: 145 -3273.06 -318.226 -148.145 -318.226 -3622.23 94.5046 -148.145 94.5046 -2654 GPRESSURE: 145 -3285.12 -289.782 -132.105 -322.052 -3606.97 95.6867 -125.673 109.056 -2632.42 ENERGY: 145 2141.9208 5124.3117 6503.3919 33.1116 -74728.7369 -1379.4678 0.0000 0.0000 0.0000 -62305.4686 0.0000 -62305.4686 -62305.4686 0.0000 -3183.0963 -3174.8371 329585.6008 -3183.0963 -3174.8371 PRESSURE: 146 -3256.09 -295.444 -168.141 -295.444 -3668.88 83.1463 -168.141 83.1463 -2646.85 GPRESSURE: 146 -3309.72 -278.371 -160.573 -308.531 -3698.25 72.3148 -158.968 81.5545 -2677 ENERGY: 146 2136.0504 5048.7954 6498.0140 30.3121 -74797.0553 -1411.0139 0.0000 0.0000 0.0000 -62494.8972 0.0000 -62494.8972 -62494.8972 0.0000 -3190.6089 -3228.3221 329585.6008 -3190.6089 -3228.3221 PRESSURE: 147 -3260.74 -255.355 -201.632 -255.355 -3840.17 74.5197 -201.632 74.5197 -2688.78 GPRESSURE: 147 -3345.71 -263.24 -214.968 -291.176 -3916.76 32.8942 -221.287 30.3865 -2767.64 ENERGY: 147 2425.3531 5006.5837 6492.7109 29.8303 -74933.7300 -1438.4745 0.0000 0.0000 0.0000 -62417.7266 0.0000 -62417.7266 -62417.7266 0.0000 -3263.2311 -3343.3684 329585.6008 -3263.2311 -3343.3684 LINE MINIMIZER BRACKET: DX 0.000346462 0.000692923 DU -189.429 77.1706 DUDX -772300 -323642 540377 PRESSURE: 148 -3251.72 -279.703 -181.72 -279.703 -3719.66 78.5362 -181.72 78.5362 -2653.51 GPRESSURE: 148 -3325.09 -271.514 -181.351 -300.296 -3773.15 57.1425 -183.022 62.6155 -2710.11 ENERGY: 148 2197.8847 5015.5995 6495.1280 29.3818 -74847.8714 -1426.3038 0.0000 0.0000 0.0000 -62536.1811 0.0000 -62536.1811 -62536.1811 0.0000 -3208.2991 -3269.4485 329585.6008 -3208.2991 -3269.4485 LINE MINIMIZER BRACKET: DX 0.000257762 0.000435161 DU -41.2839 118.455 DUDX -323642 1926.44 540377 PRESSURE: 149 -3251.84 -281.232 -180.423 -281.232 -3713.91 78.8869 -180.423 78.8869 -2652.37 GPRESSURE: 149 -3323.66 -272.137 -179.3 -301.036 -3765.32 58.6032 -180.659 64.4815 -2706.78 ENERGY: 149 2189.2147 5018.0065 6495.3727 29.4335 -74842.7859 -1425.0584 0.0000 0.0000 0.0000 -62535.8169 0.0000 -62535.8169 -62535.8169 0.0000 -3206.0385 -3265.2536 329585.6008 -3206.0385 -3265.2536 LINE MINIMIZER BRACKET: DX 2.57762e-05 0.000435161 DU -0.364208 118.455 DUDX -30364.6 1926.44 540377 PRESSURE: 150 -3251.73 -279.855 -181.587 -279.855 -3719.08 78.5734 -181.587 78.5734 -2653.4 GPRESSURE: 150 -3324.95 -271.576 -181.142 -300.369 -3772.36 57.2912 -182.782 62.8053 -2709.78 TIMING: 150 CPU: 1.96375, 0.0101751/step Wall: 1.96375, 0.0101751/step, 0.0108817 hours remaining, 3369.292969 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 2196.9931 5015.8310 6495.1521 29.3865 -74847.3630 -1426.1820 0.0000 0.0000 0.0000 -62536.1823 0.0000 -62536.1823 -62536.1823 0.0000 -3208.0683 -3269.0283 329585.6008 -3208.0683 -3269.0283 LINE MINIMIZER BRACKET: DX 2.31986e-05 2.57762e-06 DU -0.365435 0.00122666 DUDX -30364.6 -1300.19 1926.44 LINE MINIMIZER REDUCING GRADIENT FROM 1.22212e+06 TO 1222.12 PRESSURE: 151 -3317.72 -281.329 -182.581 -281.329 -3729.05 82.7873 -182.581 82.7873 -2723.52 GPRESSURE: 151 -3353.05 -279.948 -186.56 -304.316 -3751.76 66.2569 -189.015 66.7078 -2748.28 ENERGY: 151 2141.8435 4939.4739 6489.9728 28.7559 -74929.2054 -1451.5721 0.0000 0.0000 0.0000 -62780.7314 0.0000 -62780.7314 -62780.7314 0.0000 -3256.7596 -3284.3636 329585.6008 -3256.7596 -3284.3636 PRESSURE: 152 -3389.42 -282.163 -183.704 -282.163 -3758.61 85.365 -183.704 85.365 -2800.31 GPRESSURE: 152 -3378.25 -288.033 -191.358 -307.348 -3741.18 73.708 -195.04 69.1933 -2785.85 ENERGY: 152 2129.6114 4880.1115 6485.4163 28.4562 -75011.2161 -1471.6072 0.0000 0.0000 0.0000 -62959.2279 0.0000 -62959.2279 -62959.2279 0.0000 -3316.1120 -3301.7632 329585.6008 -3316.1120 -3301.7632 PRESSURE: 153 -3551.71 -282.883 -186.322 -282.883 -3879.35 85.4693 -186.322 85.4693 -2976.62 GPRESSURE: 153 -3422.18 -304.33 -198.505 -312.947 -3752.97 84.0186 -206.014 70.1788 -2861.8 ENERGY: 153 2234.3855 4811.3965 6478.0824 28.7449 -75176.2706 -1497.6436 0.0000 0.0000 0.0000 -63121.3048 0.0000 -63121.3048 -63121.3048 0.0000 -3469.2272 -3345.6518 329585.6008 -3469.2272 -3345.6518 PRESSURE: 154 -3947.18 -286.442 -193.755 -286.442 -4368.37 62.0777 -193.755 62.0777 -3422.26 GPRESSURE: 154 -3476.2 -344.066 -197.816 -330.947 -3906.36 83.9631 -223.417 53.0965 -3021.91 ENERGY: 154 2964.9611 4867.8016 6470.7798 32.7661 -75508.8832 -1494.6885 0.0000 0.0000 0.0000 -62667.2630 0.0000 -62667.2630 -62667.2630 0.0000 -3912.6052 -3468.1555 329585.6008 -3912.6052 -3468.1555 LINE MINIMIZER BRACKET: DX 0.00046897 0.00093794 DU -162.077 454.042 DUDX -622158 -69244.2 1.04187e+06 PRESSURE: 155 -3587.19 -283.023 -186.889 -283.023 -3913.41 84.6047 -186.889 84.6047 -3015.52 GPRESSURE: 155 -3429.91 -307.76 -199.432 -314.229 -3760.61 85.2898 -208.021 69.6734 -2877.2 ENERGY: 155 2276.1025 4805.5158 6476.8975 28.9389 -75209.3667 -1500.7215 0.0000 0.0000 0.0000 -63122.6336 0.0000 -63122.6336 -63122.6336 0.0000 -3505.3706 -3355.9083 329585.6008 -3505.3706 -3355.9083 LINE MINIMIZER BRACKET: DX 9.3794e-05 0.000844146 DU -1.32877 455.371 DUDX -69244.2 41018.2 1.04187e+06 PRESSURE: 156 -3573.87 -282.958 -186.672 -282.958 -3900.37 84.9595 -186.672 84.9595 -3000.92 GPRESSURE: 156 -3427.07 -306.464 -199.107 -313.731 -3757.58 84.8461 -207.277 69.8867 -2871.46 ENERGY: 156 2259.7883 4807.3987 6477.3267 28.8615 -75197.0630 -1499.6599 0.0000 0.0000 0.0000 -63123.3477 0.0000 -63123.3477 -63123.3477 0.0000 -3491.7219 -3352.0376 329585.6008 -3491.7219 -3352.0376 LINE MINIMIZER BRACKET: DX 5.89362e-05 3.48578e-05 DU -2.04286 0.714093 DUDX -69244.2 37.7878 41018.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.19033e+06 TO 1190.33 PRESSURE: 157 -3591.86 -294.539 -182.797 -294.539 -3940.88 24.7334 -182.797 24.7334 -3054.02 GPRESSURE: 157 -3428.9 -327.89 -176.923 -318.018 -3788.06 37.9997 -198.965 17.3582 -2898.74 ENERGY: 157 2146.8036 4690.2059 6467.5996 29.3079 -75326.2146 -1529.1094 0.0000 0.0000 0.0000 -63521.4070 0.0000 -63521.4070 -63521.4070 0.0000 -3528.9228 -3371.9008 329585.6008 -3528.9228 -3371.9008 PRESSURE: 158 -3643.83 -310.541 -186.442 -310.541 -4041.49 -36.084 -186.442 -36.084 -3139.93 GPRESSURE: 158 -3430.45 -353.986 -157.62 -325.39 -3836.66 -8.31117 -195.715 -34.2159 -2926.27 ENERGY: 158 2141.4066 4635.8861 6460.1050 30.9317 -75455.9549 -1544.1801 0.0000 0.0000 0.0000 -63731.8056 0.0000 -63731.8056 -63731.8056 0.0000 -3608.4198 -3397.7944 329585.6008 -3608.4198 -3397.7944 PRESSURE: 159 -3841.46 -357.086 -218.413 -357.086 -4408.98 -154.079 -218.413 -154.079 -3414.25 GPRESSURE: 159 -3419.78 -428.374 -129.696 -346.555 -3952.95 -87.9901 -197.671 -119.465 -2986.63 ENERGY: 159 2480.5444 4715.0877 6451.7836 37.7255 -75716.8435 -1522.1337 0.0000 0.0000 0.0000 -63553.8361 0.0000 -63553.8361 -63553.8361 0.0000 -3888.2302 -3453.1201 329585.6008 -3888.2302 -3453.1201 LINE MINIMIZER BRACKET: DX 0.000427013 0.000854025 DU -210.399 177.97 DUDX -714857 -266909 708873 PRESSURE: 160 -3687.09 -321.523 -192.022 -321.523 -4123.95 -70.1703 -192.022 -70.1703 -3203.24 GPRESSURE: 160 -3430.01 -371.271 -148.316 -330.851 -3870.61 -33.4417 -195.543 -61.6837 -2942.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 2187.8747 4633.1607 6456.8936 32.3424 -75528.9923 -1546.0228 0.0000 0.0000 0.0000 -63764.7437 0.0000 -63764.7437 -63764.7437 0.0000 -3671.4251 -3414.4461 329585.6008 -3671.4251 -3414.4461 LINE MINIMIZER BRACKET: DX 0.000239794 0.000614231 DU -32.9381 210.908 DUDX -266909 -6437.14 708873 PRESSURE: 161 -3699.75 -324.532 -193.876 -324.532 -4147.96 -78.8416 -193.876 -78.8416 -3221.23 GPRESSURE: 161 -3429.66 -376.017 -146.124 -332.355 -3879.82 -39.6835 -195.64 -68.4284 -2947.06 ENERGY: 161 2205.7189 4635.6483 6456.1846 32.7632 -75547.7334 -1545.6470 0.0000 0.0000 0.0000 -63763.0653 0.0000 -63763.0653 -63763.0653 0.0000 -3689.6487 -3418.8491 329585.6008 -3689.6487 -3418.8491 LINE MINIMIZER BRACKET: DX 0.000239794 6.14231e-05 DU -32.9381 1.67838 DUDX -266909 -6437.14 61529.7 PRESSURE: 162 -3688.33 -321.821 -192.197 -321.821 -4126.3 -71.0349 -192.197 -71.0349 -3205 GPRESSURE: 162 -3429.99 -371.74 -148.091 -331.001 -3871.53 -34.0658 -195.549 -62.3598 -2943.14 ENERGY: 162 2189.5487 4633.3514 6456.8206 32.3834 -75530.8675 -1546.0016 0.0000 0.0000 0.0000 -63764.7650 0.0000 -63764.7650 -63764.7650 0.0000 -3673.2116 -3414.8867 329585.6008 -3673.2116 -3414.8867 LINE MINIMIZER BRACKET: DX 6.14231e-06 5.52808e-05 DU -0.0213671 1.69975 DUDX -6437.14 334.627 61529.7 LINE MINIMIZER REDUCING GRADIENT FROM 781991 TO 781.991 PRESSURE: 163 -3595.93 -295.805 -218.847 -295.805 -3995.15 -29.0007 -218.847 -29.0007 -3096.54 GPRESSURE: 163 -3516.32 -350.363 -186.184 -285.675 -3904.72 7.19845 -234.242 -34.5933 -3001.2 ENERGY: 163 2070.4266 4540.0085 6446.9344 30.6538 -75571.5864 -1569.0077 0.0000 0.0000 0.0000 -64052.5709 0.0000 -64052.5709 -64052.5709 0.0000 -3562.5414 -3474.0793 329585.6008 -3562.5414 -3474.0793 PRESSURE: 164 -3524.73 -273.197 -249.925 -273.197 -3890.38 16.121 -249.925 16.121 -3015.15 GPRESSURE: 164 -3595.7 -334.358 -225.22 -241.909 -3924.57 57.0807 -272.595 2.50844 -3059.61 ENERGY: 164 2043.8448 4486.8882 6438.4248 30.1784 -75612.7890 -1575.2472 0.0000 0.0000 0.0000 -64188.7001 0.0000 -64188.7001 -64188.7001 0.0000 -3476.7556 -3526.6278 329585.6008 -3476.7556 -3526.6278 PRESSURE: 165 -3451.24 -234.879 -330.45 -234.879 -3608.35 144.909 -330.45 144.909 -2928.05 GPRESSURE: 165 -3743.86 -320.569 -316.046 -54.4492 -3521.81 281.228 -342.194 179.754 -3158.43 ENERGY: 165 2273.7308 4500.9630 6425.5174 33.0528 -75696.6607 -1477.1120 0.0000 0.0000 0.0000 -63940.5087 0.0000 -63940.5087 -63940.5087 0.0000 -3329.2125 -3474.6999 329585.6008 -3329.2125 -3474.6999 LINE MINIMIZER BRACKET: DX 0.00046369 0.000927379 DU -136.129 248.191 DUDX -458660 -125297 755064 PRESSURE: 166 -3506.75 -266.547 -260.977 -266.547 -3859.83 31.7146 -260.977 31.7146 -2994.82 GPRESSURE: 166 -3620.13 -330.477 -238.321 -226.169 -3921.21 76.6568 -284.91 17.7233 -3078 ENERGY: 166 2055.0436 4478.4106 6435.9990 30.2935 -75626.0164 -1572.7261 0.0000 0.0000 0.0000 -64198.9959 0.0000 -64198.9959 -64198.9959 0.0000 -3453.8005 -3539.7813 329585.6008 -3453.8005 -3539.7813 LINE MINIMIZER BRACKET: DX 0.000147863 0.000779516 DU -10.2958 258.487 DUDX -125297 -13368.5 755064 PRESSURE: 167 -3498.28 -263.144 -267.081 -263.144 -3843.55 40.3897 -267.081 40.3897 -2985.25 GPRESSURE: 167 -3632.95 -328.705 -245.436 -217.057 -3915.7 88.219 -291.421 26.8286 -3087.65 ENERGY: 167 2064.8055 4475.5856 6434.7761 30.4064 -75633.0433 -1570.2334 0.0000 0.0000 0.0000 -64197.7032 0.0000 -64197.7032 -64197.7032 0.0000 -3442.3586 -3545.4297 329585.6008 -3442.3586 -3545.4297 LINE MINIMIZER BRACKET: DX 0.000147863 7.79516e-05 DU -10.2958 1.29269 DUDX -125297 -13368.5 47566.6 PRESSURE: 168 -3504.84 -265.776 -262.324 -265.776 -3856.21 33.6258 -262.324 33.6258 -2992.62 GPRESSURE: 168 -3623.03 -330.06 -239.898 -224.187 -3920.24 79.1587 -286.365 19.6884 -3080.17 ENERGY: 168 2056.9908 4477.6818 6435.7227 30.3156 -75627.5909 -1572.2456 0.0000 0.0000 0.0000 -64199.1256 0.0000 -64199.1256 -64199.1256 0.0000 -3451.2236 -3541.1434 329585.6008 -3451.2236 -3541.1434 LINE MINIMIZER BRACKET: DX 1.73962e-05 6.05553e-05 DU -0.129743 1.42244 DUDX -13368.5 98.0164 47566.6 LINE MINIMIZER REDUCING GRADIENT FROM 706101 TO 706.101 PRESSURE: 169 -3544.4 -257.87 -248.281 -257.87 -3857.94 24.3936 -248.281 24.3936 -2988.96 GPRESSURE: 169 -3692.1 -324.246 -233.493 -217.917 -3976.3 65.1558 -278.527 7.15658 -3130.25 ENERGY: 169 1991.3697 4414.7049 6428.1503 29.1145 -75706.7542 -1591.8008 0.0000 0.0000 0.0000 -64435.2156 0.0000 -64435.2156 -64435.2156 0.0000 -3463.7648 -3599.5512 329585.6008 -3463.7648 -3599.5512 PRESSURE: 170 -3602.79 -249.385 -239.566 -249.385 -3894.66 21.7531 -239.566 21.7531 -3007.49 GPRESSURE: 170 -3758.75 -318.479 -230.519 -212.461 -4045.43 58.3651 -274.058 1.38471 -3181.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 2003.2916 4380.1941 6421.7875 29.0386 -75786.3308 -1602.7892 0.0000 0.0000 0.0000 -64554.8081 0.0000 -64554.8081 -64554.8081 0.0000 -3501.6501 -3661.9727 329585.6008 -3501.6501 -3661.9727 PRESSURE: 171 -3775.58 -231.722 -238.653 -231.722 -4072.58 38.2635 -238.653 38.2635 -3113.07 GPRESSURE: 171 -3885.12 -308.401 -235.245 -204.403 -4222.51 68.1906 -275.386 12.7147 -3291.09 ENERGY: 171 2254.4749 4398.5675 6412.4033 32.1248 -75946.8073 -1599.7027 0.0000 0.0000 0.0000 -64448.9394 0.0000 -64448.9394 -64448.9394 0.0000 -3653.7424 -3799.5709 329585.6008 -3653.7424 -3799.5709 LINE MINIMIZER BRACKET: DX 0.000417294 0.000834588 DU -119.593 105.869 DUDX -425688 -147912 399955 PRESSURE: 172 -3642.03 -244.667 -237.059 -244.667 -3928.76 23.2303 -237.059 23.2303 -3026.81 GPRESSURE: 172 -3793.72 -315.505 -230.303 -209.896 -4087.91 57.8371 -272.994 1.2898 -3210.21 ENERGY: 172 2041.3598 4373.5935 6418.8390 29.4498 -75829.3047 -1605.2382 0.0000 0.0000 0.0000 -64571.3007 0.0000 -64571.3007 -64571.3007 0.0000 -3532.5353 -3697.2797 329585.6008 -3532.5353 -3697.2797 LINE MINIMIZER BRACKET: DX 0.00022464 0.000609948 DU -16.4926 122.361 DUDX -147912 549.906 399955 LINE MINIMIZER REDUCING GRADIENT FROM 743523 TO 743.523 PRESSURE: 173 -3830.24 -245.473 -234.657 -245.473 -4103.98 32.1165 -234.657 32.1165 -3194.04 GPRESSURE: 173 -3864.1 -312.923 -217.703 -220.229 -4187.74 57.37 -259.744 4.96624 -3273.82 ENERGY: 173 2035.6724 4307.2352 6412.2890 29.6586 -75957.7285 -1628.1291 0.0000 0.0000 0.0000 -64801.0024 0.0000 -64801.0024 -64801.0024 0.0000 -3709.4219 -3775.2187 329585.6008 -3709.4219 -3775.2187 PRESSURE: 174 -4036.5 -246.515 -235.587 -246.515 -4302.82 46.3046 -235.587 46.3046 -3387.41 GPRESSURE: 174 -3929.56 -313.035 -205.143 -227.957 -4281.71 63.263 -247.874 14.149 -3341.8 ENERGY: 174 2087.6062 4267.3371 6406.4087 30.7106 -76087.0092 -1641.1530 0.0000 0.0000 0.0000 -64936.0996 0.0000 -64936.0996 -64936.0996 0.0000 -3908.9095 -3851.0210 329585.6008 -3908.9095 -3851.0210 PRESSURE: 175 -4503.53 -247.059 -247.983 -247.059 -4779.08 89.6547 -247.983 89.6547 -3852.8 GPRESSURE: 175 -4048.51 -320.503 -179.428 -245.011 -4466.31 87.2758 -226.505 45.9649 -3490.05 ENERGY: 175 2368.4156 4269.4189 6396.6265 35.8706 -76348.0994 -1640.5528 0.0000 0.0000 0.0000 -64918.3207 0.0000 -64918.3207 -64918.3207 0.0000 -4378.4688 -4001.6220 329585.6008 -4378.4688 -4001.6220 LINE MINIMIZER BRACKET: DX 0.000372719 0.000745439 DU -135.097 17.7789 DUDX -489075 -235328 287773 PRESSURE: 176 -4239.52 -247.041 -239.435 -247.041 -4505.32 63.4355 -239.435 63.4355 -3585.64 GPRESSURE: 176 -3985.19 -315.164 -193.508 -234.938 -4365.09 72.4831 -238.021 26.4812 -3407.22 ENERGY: 176 2185.4682 4254.4476 6401.5772 32.4936 -76205.0093 -1645.1744 0.0000 0.0000 0.0000 -64976.1971 0.0000 -64976.1971 -64976.1971 0.0000 -4110.1614 -3919.1642 329585.6008 -4110.1614 -3919.1642 LINE MINIMIZER BRACKET: DX 0.000338421 0.000407018 DU -40.0975 57.8765 DUDX -235328 -1447.29 287773 PRESSURE: 177 -4264.94 -247.093 -240.136 -247.093 -4531.14 65.7627 -240.136 65.7627 -3610.92 GPRESSURE: 177 -3991.67 -315.58 -192.14 -235.873 -4375.08 73.7764 -236.902 28.195 -3415.28 ENERGY: 177 2200.5333 4254.4276 6401.0353 32.7668 -76219.2334 -1645.1757 0.0000 0.0000 0.0000 -64975.6460 0.0000 -64975.6460 -64975.6460 0.0000 -4135.6664 -3927.3443 329585.6008 -4135.6664 -3927.3443 LINE MINIMIZER BRACKET: DX 0.000338421 4.07018e-05 DU -40.0975 0.551144 DUDX -235328 -1447.29 27056.3 PRESSURE: 178 -4242.04 -247.043 -239.504 -247.043 -4507.89 63.6635 -239.504 63.6635 -3588.15 GPRESSURE: 178 -3985.83 -315.201 -193.373 -235.026 -4366.09 72.6087 -237.91 26.649 -3408.01 ENERGY: 178 2186.9427 4254.4306 6401.5226 32.5203 -76206.4266 -1645.1792 0.0000 0.0000 0.0000 -64976.1896 0.0000 -64976.1896 -64976.1896 0.0000 -4112.6937 -3919.9767 329585.6008 -4112.6937 -3919.9767 LINE MINIMIZER BRACKET: DX 0.000338421 4.07018e-06 DU -40.0975 0.00756435 DUDX -235328 -1447.29 1399.11 PRESSURE: 179 -4240.08 -247.044 -239.45 -247.044 -4505.88 63.4823 -239.45 63.4823 -3586.2 GPRESSURE: 179 -3985.33 -315.174 -193.479 -234.959 -4365.31 72.5073 -237.997 26.5146 -3407.4 ENERGY: 179 2185.7904 4254.4436 6401.5652 32.4994 -76205.3222 -1645.1756 0.0000 0.0000 0.0000 -64976.1992 0.0000 -64976.1992 -64976.1992 0.0000 -4110.7187 -3919.3454 329585.6008 -4110.7187 -3919.3454 LINE MINIMIZER BRACKET: DX 8.90977e-07 3.1792e-06 DU -0.00205353 0.00961787 DUDX -1447.29 -824.278 1399.11 PRESSURE: 180 -4240.29 -247.046 -239.455 -247.046 -4506.1 63.5009 -239.455 63.5009 -3586.4 GPRESSURE: 180 -3985.39 -315.18 -193.466 -234.969 -4365.39 72.5175 -237.987 26.5281 -3407.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 2185.9136 4254.4421 6401.5607 32.5017 -76205.4401 -1645.1760 0.0000 0.0000 0.0000 -64976.1981 0.0000 -64976.1981 -64976.1981 0.0000 -4110.9297 -3919.4126 329585.6008 -4110.9297 -3919.4126 LINE MINIMIZER BRACKET: DX 8.90977e-07 3.40373e-07 DU -0.00205353 0.00105533 DUDX -1447.29 -824.278 -586.285 PRESSURE: 181 -4240.08 -247.044 -239.45 -247.044 -4505.88 63.4823 -239.45 63.4823 -3586.2 GPRESSURE: 181 -3985.33 -315.174 -193.479 -234.959 -4365.31 72.5073 -237.997 26.5146 -3407.4 ENERGY: 181 2185.7904 4254.4436 6401.5652 32.4994 -76205.3223 -1645.1756 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-309.974 -4901.29 -62.5101 -255.103 -62.5101 -4031.4 GPRESSURE: 184 -4163.94 -356.186 -198.394 -279.435 -4417.18 -36.2514 -240.497 -60.3032 -3593.67 ENERGY: 184 2274.5597 4204.4576 6377.7313 26.9515 -76611.2058 -1645.3923 0.0000 0.0000 0.0000 -65372.8978 0.0000 -65372.8978 -65372.8978 0.0000 -4543.5172 -4058.2633 329585.6008 -4543.5172 -4058.2633 PRESSURE: 185 -5427.55 -346.963 -274.363 -346.963 -5756.64 -135.827 -274.363 -135.827 -4765 GPRESSURE: 185 -4307.43 -407.67 -205.587 -336.063 -4532.98 -106.244 -247.644 -104.414 -3772.74 ENERGY: 185 3122.1591 4459.0033 6367.1633 35.7918 -77025.3018 -1534.8580 0.0000 0.0000 0.0000 -64576.0422 0.0000 -64576.0422 -64576.0422 0.0000 -5316.3940 -4204.3844 329585.6008 -5316.3940 -4204.3844 LINE MINIMIZER BRACKET: DX 0.000748277 0.00149655 DU -53.1357 796.856 DUDX -266651 126353 947751 PRESSURE: 186 -4605.15 -301.152 -252.192 -301.152 -4807.08 -45.8876 -252.192 -45.8876 -3940.68 GPRESSURE: 186 -4136.7 -348.794 -197.583 -270.95 -4404.1 -21.7669 -240.292 -49.661 -3563.85 ENERGY: 186 2210.6329 4191.9394 6380.4597 26.9420 -76545.6559 -1652.2261 0.0000 0.0000 0.0000 -65387.9080 0.0000 -65387.9080 -65387.9080 0.0000 -4450.9672 -4034.8844 329585.6008 -4450.9672 -4034.8844 LINE MINIMIZER BRACKET: DX 0.000508752 0.000239525 DU -68.1459 15.0102 DUDX -266651 -558.941 126353 LINE MINIMIZER REDUCING GRADIENT FROM 609984 TO 609.984 PRESSURE: 187 -4443.47 -292.187 -256.943 -292.187 -4715.65 -26.2751 -256.943 -26.2751 -3882.98 GPRESSURE: 187 -4166.56 -326.137 -226.727 -255.072 -4481.54 -3.31425 -264.357 -20.8236 -3672.23 ENERGY: 187 2111.3121 4111.7016 6368.0338 27.0219 -76660.8226 -1654.8220 0.0000 0.0000 0.0000 -65697.5751 0.0000 -65697.5751 -65697.5751 0.0000 -4347.3672 -4106.7786 329585.6008 -4347.3672 -4106.7786 PRESSURE: 188 -4366.47 -269.282 -273.36 -269.282 -4685.57 7.67444 -273.36 7.67444 -3920.51 GPRESSURE: 188 -4201.03 -294.818 -270.453 -230.522 -4554.53 29.7624 -302.077 21.6498 -3800.22 ENERGY: 188 2176.7879 4098.6754 6357.5341 34.3438 -76777.7814 -1637.0607 0.0000 0.0000 0.0000 -65747.5009 0.0000 -65747.5009 -65747.5009 0.0000 -4324.1826 -4185.2578 329585.6008 -4324.1826 -4185.2578 PRESSURE: 189 -4445.36 -174.755 -338.039 -174.755 -4799.7 121.946 -338.039 121.946 -4284.45 GPRESSURE: 189 -4261.46 -206.916 -416.562 -144.842 -4681.57 129.689 -425.635 145.595 -4107.64 ENERGY: 189 2841.1791 4275.7689 6342.1852 84.8682 -77016.2335 -1526.8768 0.0000 0.0000 0.0000 -64999.1089 0.0000 -64999.1089 -64999.1089 0.0000 -4509.8376 -4350.2230 329585.6008 -4509.8376 -4350.2230 LINE MINIMIZER BRACKET: DX 0.000711834 0.00142367 DU -49.9258 748.392 DUDX -256366 120133 950363 PRESSURE: 190 -4381.72 -278.06 -266.949 -278.06 -4688.62 -4.65075 -266.949 -4.65075 -3898.29 GPRESSURE: 190 -4189.67 -305.633 -254.895 -239.273 -4532.09 17.8782 -288.585 6.83803 -3757.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 2137.7196 4095.4255 6360.6515 31.0481 -76740.6944 -1644.9570 0.0000 0.0000 0.0000 -65760.8067 0.0000 -65760.8067 -65760.8067 0.0000 -4322.8759 -4159.8420 329585.6008 -4322.8759 -4159.8420 LINE MINIMIZER BRACKET: DX 0.000487114 0.00022472 DU -63.2316 13.3059 DUDX -256366 -1246.28 120133 PRESSURE: 191 -4379.8 -277.231 -267.531 -277.231 -4688.05 -3.47412 -267.531 -3.47412 -3900.07 GPRESSURE: 191 -4190.77 -304.574 -256.365 -238.426 -4534.35 19.0211 -289.858 8.27423 -3761.93 ENERGY: 191 2140.8524 4095.4441 6360.3316 31.3328 -76744.3880 -1644.2652 0.0000 0.0000 0.0000 -65760.6923 0.0000 -65760.6923 -65760.6923 0.0000 -4322.6401 -4162.3498 329585.6008 -4322.6401 -4162.3498 LINE MINIMIZER BRACKET: DX 0.000487114 2.2472e-05 DU -63.2316 0.114415 DUDX -256366 -1246.28 10785.2 PRESSURE: 192 -4381.52 -277.976 -267.004 -277.976 -4688.55 -4.53374 -267.004 -4.53374 -3898.46 GPRESSURE: 192 -4189.77 -305.526 -255.037 -239.187 -4532.31 17.9916 -288.709 6.98107 -3758.18 ENERGY: 192 2138.0252 4095.4243 6360.6194 31.0761 -76741.0597 -1644.8888 0.0000 0.0000 0.0000 -65760.8035 0.0000 -65760.8035 -65760.8035 0.0000 -4322.8441 -4160.0876 329585.6008 -4322.8441 -4160.0876 LINE MINIMIZER BRACKET: DX 0.000487114 2.2472e-06 DU -63.2316 0.00324042 DUDX -256366 -1246.28 -44.13 PRESSURE: 193 -4381.72 -278.06 -266.949 -278.06 -4688.62 -4.65075 -266.949 -4.65075 -3898.29 GPRESSURE: 193 -4189.67 -305.633 -254.895 -239.273 -4532.09 17.8782 -288.585 6.83803 -3757.77 ENERGY: 193 2137.7196 4095.4255 6360.6515 31.0481 -76740.6944 -1644.9570 0.0000 0.0000 0.0000 -65760.8067 0.0000 -65760.8067 -65760.8067 0.0000 -4322.8759 -4159.8420 329585.6008 -4322.8759 -4159.8420 LINE MINIMIZER REDUCING GRADIENT FROM 644881 TO 644.881 PRESSURE: 194 -4351.67 -306.591 -245.335 -306.591 -4637.39 -43.3657 -245.335 -43.3657 -3873.44 GPRESSURE: 194 -4231.33 -330.467 -246.169 -273.17 -4580.74 -35.3368 -272.488 -33.702 -3774.89 ENERGY: 194 2094.4849 4037.0187 6346.4796 30.8846 -76923.8323 -1628.8139 0.0000 0.0000 0.0000 -66043.7784 0.0000 -66043.7784 -66043.7784 0.0000 -4287.4982 -4195.6539 329585.6008 -4287.4982 -4195.6539 PRESSURE: 195 -4385.21 -330.817 -228.656 -330.817 -4681.97 -58.8686 -228.656 -58.8686 -3933.35 GPRESSURE: 195 -4256.55 -356.376 -242.753 -305.903 -4646.37 -70.9646 -260.802 -54.4256 -3809.51 ENERGY: 195 2220.7807 4056.2025 6333.9905 31.4572 -77109.3205 -1589.0768 0.0000 0.0000 0.0000 -66055.9664 0.0000 -66055.9664 -66055.9664 0.0000 -4333.5089 -4237.4783 329585.6008 -4333.5089 -4237.4783 PRESSURE: 196 -4555.19 -357.958 -236.204 -357.958 -5055.33 -21.2453 -236.204 -21.2453 -4301.96 GPRESSURE: 196 -4139.39 -426.435 -307.887 -351.554 -4838.95 -99.421 -282.843 -33.5117 -3911.43 ENERGY: 196 2953.2811 4326.7745 6314.6612 35.1674 -77486.6895 -1403.9270 0.0000 0.0000 0.0000 -65260.7323 0.0000 -65260.7323 -65260.7323 0.0000 -4637.4907 -4296.5890 329585.6008 -4637.4907 -4296.5890 LINE MINIMIZER BRACKET: DX 0.000651765 0.00130353 DU -12.188 795.234 DUDX -225261 187904 1.05132e+06 PRESSURE: 197 -4362.86 -320.384 -235.458 -320.384 -4649.78 -54.7455 -235.458 -54.7455 -3895.47 GPRESSURE: 197 -4248.03 -344.308 -243.255 -291.237 -4614.04 -56.7998 -265.431 -47.4436 -3791.59 ENERGY: 197 2142.6791 4037.9079 6339.4765 31.1008 -77024.7033 -1610.2576 0.0000 0.0000 0.0000 -66083.7965 0.0000 -66083.7965 -66083.7965 0.0000 -4302.7016 -4217.8885 329585.6008 -4302.7016 -4217.8885 LINE MINIMIZER BRACKET: DX 0.000355379 0.000296387 DU -40.0181 27.8301 DUDX -225261 250.488 187904 LINE MINIMIZER REDUCING GRADIENT FROM 638511 TO 638.511 PRESSURE: 198 -4511.77 -323.619 -237.541 -323.619 -4835.81 -15.5404 -237.541 -15.5404 -4090.23 GPRESSURE: 198 -4303.9 -343.779 -235.095 -304.01 -4699.1 -43.4605 -242.287 -26.6485 -3886.81 ENERGY: 198 2112.3243 4021.2827 6324.4331 35.0956 -77285.5443 -1582.0076 0.0000 0.0000 0.0000 -66374.4161 0.0000 -66374.4161 -66374.4161 0.0000 -4479.2718 -4296.6020 329585.6008 -4479.2718 -4296.6020 PRESSURE: 199 -4730.52 -319.583 -243.972 -319.583 -5102.12 29.4795 -243.972 29.4795 -4371.55 GPRESSURE: 199 -4360.19 -337.387 -228.563 -308.427 -4787.54 -22.3183 -220.611 2.42873 -3991.78 ENERGY: 199 2217.5611 4069.4894 6312.6177 45.0129 -77549.0419 -1533.3704 0.0000 0.0000 0.0000 -66437.7312 0.0000 -66437.7312 -66437.7312 0.0000 -4734.7278 -4379.8358 329585.6008 -4734.7278 -4379.8358 PRESSURE: 200 -5373.89 -286.429 -264.285 -286.429 -5896.33 127.887 -264.285 127.887 -5189.34 GPRESSURE: 200 -4469.58 -301.689 -217.414 -288.475 -4983.78 34.7409 -186.407 77.002 -4231.58 TIMING: 200 CPU: 2.46716, 0.0100682/step Wall: 2.46716, 0.0100682/step, 0.0106275 hours remaining, 3375.292969 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 2872.9153 4365.7875 6299.4534 89.2107 -78084.7639 -1375.1729 0.0000 0.0000 0.0000 -65832.5699 0.0000 -65832.5699 -65832.5699 0.0000 -5486.5210 -4561.6479 329585.6008 -5486.5210 -4561.6479 LINE MINIMIZER BRACKET: DX 0.000626448 0.0012529 DU -63.315 605.161 DUDX -285952 87127.7 888514 PRESSURE: 201 -4673.74 -321.185 -242.171 -321.185 -5033.13 18.7036 -242.171 18.7036 -4298.76 GPRESSURE: 201 -4347.18 -339.441 -229.977 -308.254 -4766.68 -27.7784 -225.432 -4.89947 -3966.59 ENERGY: 201 2180.6779 4052.3840 6315.0504 42.1109 -77487.8412 -1546.4038 0.0000 0.0000 0.0000 -66444.0218 0.0000 -66444.0218 -66444.0218 0.0000 -4668.5428 -4360.1502 329585.6008 -4668.5428 -4360.1502 LINE MINIMIZER BRACKET: DX 0.000481438 0.00014501 DU -69.6057 6.29065 DUDX -285952 -1182.11 87127.7 PRESSURE: 202 -4679.22 -321.059 -242.347 -321.059 -5039.82 19.7885 -242.347 19.7885 -4305.79 GPRESSURE: 202 -4348.45 -339.267 -229.837 -308.312 -4768.75 -27.231 -224.946 -4.16488 -3969.05 ENERGY: 202 2184.0206 4053.9321 6314.7987 42.3835 -77493.9337 -1545.1485 0.0000 0.0000 0.0000 -66443.9472 0.0000 -66443.9472 -66443.9472 0.0000 -4674.9438 -4362.0822 329585.6008 -4674.9438 -4362.0822 LINE MINIMIZER BRACKET: DX 0.000481438 1.4501e-05 DU -69.6057 0.0745968 DUDX -285952 -1182.11 7596.77 PRESSURE: 203 -4674.28 -321.166 -242.19 -321.166 -5033.79 18.8082 -242.19 18.8082 -4299.47 GPRESSURE: 203 -4347.3 -339.417 -229.965 -308.254 -4766.88 -27.7273 -225.385 -4.83008 -3966.84 ENERGY: 203 2181.0088 4052.5372 6315.0251 42.1380 -77488.4484 -1546.2787 0.0000 0.0000 0.0000 -66444.0180 0.0000 -66444.0180 -66444.0180 0.0000 -4669.1784 -4360.3409 329585.6008 -4669.1784 -4360.3409 LINE MINIMIZER BRACKET: DX 0.000481438 1.4501e-06 DU -69.6057 0.00378556 DUDX -285952 -1182.11 -304.633 PRESSURE: 204 -4673.74 -321.185 -242.171 -321.185 -5033.13 18.7036 -242.171 18.7036 -4298.76 GPRESSURE: 204 -4347.18 -339.441 -229.977 -308.254 -4766.68 -27.7784 -225.432 -4.89947 -3966.59 ENERGY: 204 2180.6779 4052.3840 6315.0504 42.1109 -77487.8412 -1546.4038 0.0000 0.0000 0.0000 -66444.0218 0.0000 -66444.0218 -66444.0218 0.0000 -4668.5428 -4360.1502 329585.6008 -4668.5428 -4360.1502 LINE MINIMIZER REDUCING GRADIENT FROM 585364 TO 585.364 PRESSURE: 205 -4724.32 -318.512 -221.199 -318.512 -5080.9 15.3784 -221.199 15.3784 -4330.04 GPRESSURE: 205 -4445.25 -321.855 -224.63 -307.366 -4809.43 -28.2916 -205.583 -16.2305 -4046.96 ENERGY: 205 2150.3795 4028.6737 6303.1539 31.3080 -77698.7199 -1527.3654 0.0000 0.0000 0.0000 -66712.5703 0.0000 -66712.5703 -66712.5703 0.0000 -4711.7551 -4433.8808 329585.6008 -4711.7551 -4433.8808 PRESSURE: 206 -4842.4 -308.308 -210.325 -308.308 -5192.99 19.4461 -210.325 19.4461 -4434.47 GPRESSURE: 206 -4544.43 -300.876 -227.973 -300.501 -4848.52 -22.6711 -194.601 -20.6497 -4133.97 ENERGY: 206 2228.2211 4059.5075 6293.2845 26.2771 -77911.7606 -1488.6789 0.0000 0.0000 0.0000 -66793.1493 0.0000 -66793.1493 -66793.1493 0.0000 -4823.2877 -4508.9751 329585.6008 -4823.2877 -4508.9751 PRESSURE: 207 -5271.25 -268.89 -207.433 -268.89 -5627.69 52.8033 -207.433 52.8033 -4868.51 GPRESSURE: 207 -4739.08 -249.601 -252.001 -270.048 -4931.6 5.26734 -186.877 -10.3656 -4331.37 ENERGY: 207 2705.9834 4282.1631 6278.8142 30.6950 -78343.9853 -1357.9864 0.0000 0.0000 0.0000 -66404.3159 0.0000 -66404.3159 -66404.3159 0.0000 -5255.8169 -4667.3500 329585.6008 -5255.8169 -4667.3500 LINE MINIMIZER BRACKET: DX 0.000623379 0.00124676 DU -80.579 388.833 DUDX -278199 18490.3 607259 PRESSURE: 208 -4827.58 -309.667 -211.02 -309.667 -5178.83 18.6802 -211.02 18.6802 -4420.62 GPRESSURE: 208 -4534.45 -303.149 -227.307 -301.471 -4844.73 -23.5004 -195.37 -20.5053 -4124.87 ENERGY: 208 2215.6097 4054.0026 6294.1898 26.5385 -77890.3613 -1493.3663 0.0000 0.0000 0.0000 -66793.3869 0.0000 -66793.3869 -66793.3869 0.0000 -4809.0074 -4501.3511 329585.6008 -4809.0074 -4501.3511 LINE MINIMIZER BRACKET: DX 0.000561041 6.23379e-05 DU -80.8167 0.237652 DUDX -278199 -10878.1 18490.3 PRESSURE: 209 -4833.01 -309.172 -210.76 -309.172 -5183.99 18.9584 -210.76 18.9584 -4425.66 GPRESSURE: 209 -4538.16 -302.311 -227.552 -301.119 -4846.13 -23.1964 -195.084 -20.5608 -4128.24 ENERGY: 209 2220.1543 4055.9783 6293.8526 26.4357 -77898.2875 -1491.6515 0.0000 0.0000 0.0000 -66793.5181 0.0000 -66793.5181 -66793.5181 0.0000 -4814.2199 -4504.1769 329585.6008 -4814.2199 -4504.1769 LINE MINIMIZER BRACKET: DX 2.30803e-05 3.92576e-05 DU -0.131217 0.368869 DUDX -10878.1 0.704204 18490.3 LINE MINIMIZER REDUCING GRADIENT FROM 535320 TO 535.32 PRESSURE: 210 -4641.56 -289.297 -170.576 -289.297 -4991.36 4.38575 -170.576 4.38575 -4253.2 GPRESSURE: 210 -4552.74 -282.479 -192.13 -289.41 -4859.45 -22.5663 -162.546 -16.7147 -4158.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 2112.6085 4025.1192 6283.2130 22.0975 -78016.0172 -1459.5213 0.0000 0.0000 0.0000 -67032.5003 0.0000 -67032.5003 -67032.5003 0.0000 -4628.7055 -4523.4371 329585.6008 -4628.7055 -4523.4371 PRESSURE: 211 -4490.4 -270.772 -132.55 -270.772 -4882.58 -0.949633 -132.55 -0.949633 -4139.08 GPRESSURE: 211 -4552.99 -271.104 -164.004 -282.624 -4890.18 -13.8903 -132.145 -3.684 -4185.86 ENERGY: 211 2120.8453 4041.1446 6274.3358 21.8361 -78135.3215 -1406.7969 0.0000 0.0000 0.0000 -67083.9566 0.0000 -67083.9566 -67083.9566 0.0000 -4504.0224 -4543.0093 329585.6008 -4504.0224 -4543.0093 PRESSURE: 212 -4268.22 -247.475 -98.9575 -247.475 -4915.94 13.7499 -98.9575 13.7499 -4050 GPRESSURE: 212 -4492.77 -294.144 -195.042 -291.511 -4998.92 23.8174 -99.4354 55.8177 -4177.82 ENERGY: 212 2510.9093 4214.1551 6263.3987 32.1214 -78378.3518 -1207.0748 0.0000 0.0000 0.0000 -66564.8421 0.0000 -66564.8421 -66564.8421 0.0000 -4411.3881 -4556.5009 329585.6008 -4411.3881 -4556.5009 LINE MINIMIZER BRACKET: DX 0.000616223 0.00123245 DU -51.4563 519.115 DUDX -238537 74736.7 800157 PRESSURE: 213 -4522.54 -274.792 -141.115 -274.792 -4900.64 -0.481431 -141.115 -0.481431 -4161.02 GPRESSURE: 213 -4554.1 -272.75 -169.557 -283.577 -4881.33 -16.6089 -139.004 -7.57176 -4179.88 ENERGY: 213 2108.0777 4033.1144 6276.2474 21.5494 -78106.9822 -1421.2753 0.0000 0.0000 0.0000 -67089.2685 0.0000 -67089.2685 -67089.2685 0.0000 -4528.0659 -4538.4347 329585.6008 -4528.0659 -4538.4347 LINE MINIMIZER BRACKET: DX 0.000470702 0.000145522 DU -56.7683 5.31192 DUDX -238537 -1080.81 74736.7 PRESSURE: 214 -4519.26 -274.398 -140.267 -274.398 -4898.64 -0.566163 -140.267 -0.566163 -4158.68 GPRESSURE: 214 -4554.05 -272.574 -168.989 -283.482 -4882.18 -16.3706 -138.33 -7.22206 -4180.49 ENERGY: 214 2109.0489 4033.7992 6276.0509 21.5687 -78109.8223 -1419.8877 0.0000 0.0000 0.0000 -67089.2424 0.0000 -67089.2424 -67089.2424 0.0000 -4525.5268 -4538.9088 329585.6008 -4525.5268 -4538.9088 LINE MINIMIZER BRACKET: DX 0.000470702 1.45522e-05 DU -56.7683 0.0261454 DUDX -238537 -1080.81 6442 PRESSURE: 215 -4521.92 -274.717 -140.959 -274.717 -4900.25 -0.495659 -140.959 -0.495659 -4160.57 GPRESSURE: 215 -4554.09 -272.716 -169.453 -283.558 -4881.48 -16.5619 -138.881 -7.50439 -4179.99 ENERGY: 215 2108.2550 4033.2410 6276.2104 21.5529 -78107.5112 -1421.0157 0.0000 0.0000 0.0000 -67089.2676 0.0000 -67089.2676 -67089.2676 0.0000 -4527.5815 -4538.5185 329585.6008 -4527.5815 -4538.5185 LINE MINIMIZER BRACKET: DX 0.000470702 2.73297e-06 DU -56.7683 0.000924895 DUDX -238537 -1080.81 331.154 LINE MINIMIZER REDUCING GRADIENT FROM 481837 TO 481.837 PRESSURE: 216 -4464.46 -279.415 -138.647 -279.415 -4760.47 -22.7275 -138.647 -22.7275 -4093.28 GPRESSURE: 216 -4561.21 -283.94 -158.446 -291.614 -4828.39 -41.3845 -135.821 -22.4671 -4173.71 ENERGY: 216 2060.5112 3996.5032 6266.8480 19.8411 -78248.9176 -1384.5202 0.0000 0.0000 0.0000 -67289.7345 0.0000 -67289.7345 -67289.7345 0.0000 -4439.4031 -4521.1023 329585.6008 -4439.4031 -4521.1023 PRESSURE: 217 -4467.97 -272.258 -142.421 -272.258 -4693.87 -34.0362 -142.421 -34.0362 -4082.16 GPRESSURE: 217 -4574.13 -287.334 -152.571 -291.664 -4793.28 -55.5402 -138.126 -27.4927 -4174.85 ENERGY: 217 2140.5224 4007.4746 6259.3174 19.6841 -78392.2528 -1336.7431 0.0000 0.0000 0.0000 -67301.9975 0.0000 -67301.9975 -67301.9975 0.0000 -4414.6701 -4514.0854 329585.6008 -4414.6701 -4514.0854 PRESSURE: 218 -4646.52 -231.21 -164.232 -231.21 -4782.99 -23.7811 -164.232 -23.7811 -4226.42 GPRESSURE: 218 -4608.31 -277.144 -153.985 -276.266 -4773.59 -47.1471 -157.3 -6.02024 -4196.04 ENERGY: 218 2659.0868 4167.6565 6249.4179 25.4642 -78684.1155 -1205.9333 0.0000 0.0000 0.0000 -66788.4235 0.0000 -66788.4235 -66788.4235 0.0000 -4551.9777 -4525.9835 329585.6008 -4551.9777 -4525.9835 LINE MINIMIZER BRACKET: DX 0.000614766 0.00122953 DU -12.263 513.574 DUDX -171383 130244 694845 PRESSURE: 219 -4459.06 -276.787 -140.157 -276.787 -4713.61 -30.4951 -140.157 -30.4951 -4080.17 GPRESSURE: 219 -4567.88 -286.841 -154.598 -292.603 -4806.22 -50.8023 -136.549 -26.5768 -4173.51 ENERGY: 219 2090.4623 3996.8993 6262.3601 19.5493 -78329.8663 -1358.8347 0.0000 0.0000 0.0000 -67319.4301 0.0000 -67319.4301 -67319.4301 0.0000 -4417.6157 -4515.8713 329585.6008 -4417.6157 -4515.8713 LINE MINIMIZER BRACKET: DX 0.000348207 0.000266558 DU -29.6957 17.4326 DUDX -171383 697.245 130244 PRESSURE: 220 -4458.72 -277.2 -139.934 -277.2 -4717.23 -29.8906 -139.934 -29.8906 -4080.7 GPRESSURE: 220 -4567.12 -286.648 -154.925 -292.598 -4808.18 -50.0339 -136.414 -26.3233 -4173.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 2085.6474 3996.1734 6262.7825 19.5552 -78321.7488 -1361.5647 0.0000 0.0000 0.0000 -67319.1550 0.0000 -67319.1550 -67319.1550 0.0000 -4418.8848 -4516.2514 329585.6008 -4418.8848 -4516.2514 LINE MINIMIZER BRACKET: DX 3.48207e-05 0.000266558 DU -0.275104 17.4326 DUDX -16371.7 697.245 130244 PRESSURE: 221 -4459.03 -276.835 -140.132 -276.835 -4713.98 -30.4372 -140.132 -30.4372 -4080.22 GPRESSURE: 221 -4567.81 -286.828 -154.628 -292.608 -4806.43 -50.7279 -136.533 -26.5533 -4173.51 ENERGY: 221 2089.9628 3996.8199 6262.4021 19.5496 -78329.0615 -1359.1093 0.0000 0.0000 0.0000 -67319.4366 0.0000 -67319.4366 -67319.4366 0.0000 -4417.7419 -4515.9164 329585.6008 -4417.7419 -4515.9164 LINE MINIMIZER BRACKET: DX 3.13387e-05 3.48207e-06 DU -0.281544 0.00643991 DUDX -16371.7 -1008.33 697.245 PRESSURE: 222 -4459.03 -276.832 -140.142 -276.832 -4713.91 -30.4432 -140.142 -30.4432 -4080.21 GPRESSURE: 222 -4567.82 -286.836 -154.629 -292.612 -4806.39 -50.7371 -136.542 -26.5534 -4173.51 ENERGY: 222 2090.0506 3996.8338 6262.3947 19.5495 -78329.2020 -1359.0609 0.0000 0.0000 0.0000 -67319.4343 0.0000 -67319.4343 -67319.4343 0.0000 -4417.7177 -4515.9068 329585.6008 -4417.7177 -4515.9068 LINE MINIMIZER BRACKET: DX 3.13387e-05 6.14304e-07 DU -0.281544 0.00224271 DUDX -16371.7 -1008.33 -707.398 PRESSURE: 223 -4459.03 -276.835 -140.132 -276.835 -4713.98 -30.4372 -140.132 -30.4372 -4080.22 GPRESSURE: 223 -4567.81 -286.828 -154.628 -292.608 -4806.43 -50.7279 -136.533 -26.5533 -4173.51 ENERGY: 223 2089.9628 3996.8199 6262.4021 19.5496 -78329.0615 -1359.1093 0.0000 0.0000 0.0000 -67319.4366 0.0000 -67319.4366 -67319.4366 0.0000 -4417.7419 -4515.9164 329585.6008 -4417.7419 -4515.9164 LINE MINIMIZER REDUCING GRADIENT FROM 442521 TO 442.521 PRESSURE: 224 -4585.54 -282.011 -136.978 -282.011 -4864.41 -41.8996 -136.978 -41.8996 -4189.51 GPRESSURE: 224 -4579.74 -284.558 -144.966 -288.418 -4854.79 -51.2464 -125.039 -32.131 -4184.76 ENERGY: 224 2092.7635 3960.6173 6252.1372 18.5889 -78518.4584 -1325.1616 0.0000 0.0000 0.0000 -67519.5130 0.0000 -67519.5130 -67519.5130 0.0000 -4546.4871 -4539.7629 329585.6008 -4546.4871 -4539.7629 PRESSURE: 225 -4757.72 -286.358 -132.621 -286.358 -5073.47 -51.711 -132.621 -51.711 -4351.08 GPRESSURE: 225 -4588.59 -282.127 -136.564 -283.591 -4908.06 -48.3236 -114.159 -34.5602 -4204.42 ENERGY: 225 2183.5336 3962.3771 6243.5167 18.4945 -78709.5848 -1279.8792 0.0000 0.0000 0.0000 -67581.5422 0.0000 -67581.5422 -67581.5422 0.0000 -4727.4240 -4567.0243 329585.6008 -4727.4240 -4567.0243 PRESSURE: 226 -5239.63 -290.941 -118.669 -290.941 -5670.87 -70.5543 -118.669 -70.5543 -4826.31 GPRESSURE: 226 -4597.33 -277.123 -120.536 -273.15 -5029.25 -35.3579 -92.7104 -32.9103 -4266.63 ENERGY: 226 2629.2288 4081.4250 6231.1128 21.3866 -79097.1469 -1154.6967 0.0000 0.0000 0.0000 -67288.6904 0.0000 -67288.6904 -67288.6904 0.0000 -5245.6051 -4631.0693 329585.6008 -5245.6051 -4631.0693 LINE MINIMIZER BRACKET: DX 0.000607886 0.00121577 DU -62.0293 292.852 DUDX -215634 11547.5 471916 PRESSURE: 227 -4738.39 -285.948 -133.163 -285.948 -5049.87 -50.7745 -133.163 -50.7745 -4332.53 GPRESSURE: 227 -4587.79 -282.353 -137.407 -284.067 -4902.48 -48.7526 -115.268 -34.4442 -4202.03 ENERGY: 227 2170.5030 3960.4794 6244.3050 18.4619 -78690.3542 -1284.9153 0.0000 0.0000 0.0000 -67581.5203 0.0000 -67581.5203 -67581.5203 0.0000 -4706.9327 -4564.0975 329585.6008 -4706.9327 -4564.0975 LINE MINIMIZER BRACKET: DX 6.07886e-05 0.00121577 DU -0.0219354 292.852 DUDX -11219.1 11547.5 471916 LINE MINIMIZER REDUCING GRADIENT FROM 371782 TO 371.782 PRESSURE: 228 -4801.37 -309.886 -123.131 -309.886 -5039.19 -74.393 -123.131 -74.393 -4369.56 GPRESSURE: 228 -4632.69 -296.051 -122.213 -298.227 -4858.44 -74.2067 -115.524 -57.9879 -4227.61 ENERGY: 228 2157.8011 3911.3299 6234.3203 18.3184 -78823.3060 -1254.6218 0.0000 0.0000 0.0000 -67756.1582 0.0000 -67756.1582 -67756.1582 0.0000 -4736.7072 -4572.9126 329585.6008 -4736.7072 -4572.9126 PRESSURE: 229 -4903.56 -330.197 -115.252 -330.197 -5077.41 -99.008 -115.252 -99.008 -4447.01 GPRESSURE: 229 -4676.99 -307.92 -113.163 -309.126 -4822.16 -101.202 -118.67 -82.6647 -4255.3 ENERGY: 229 2213.1048 3900.2916 6226.2711 20.3690 -78957.6672 -1213.8523 0.0000 0.0000 0.0000 -67811.4831 0.0000 -67811.4831 -67811.4831 0.0000 -4809.3267 -4584.8140 329585.6008 -4809.3267 -4584.8140 PRESSURE: 230 -5231.35 -359.54 -102.777 -359.54 -5301.59 -155.836 -102.777 -155.836 -4718.37 GPRESSURE: 230 -4765.14 -321.635 -102.843 -318.8 -4769.16 -162.866 -134.306 -144.709 -4317.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 2531.1735 3993.0415 6215.1971 30.3858 -79230.3501 -1101.7246 0.0000 0.0000 0.0000 -67562.2768 0.0000 -67562.2768 -67562.2768 0.0000 -5083.7698 -4617.2956 329585.6008 -5083.7698 -4617.2956 LINE MINIMIZER BRACKET: DX 0.000632047 0.00126409 DU -55.3249 249.206 DUDX -181744 6575.36 391036 PRESSURE: 231 -4891.5 -328.349 -116.022 -328.349 -5071.38 -96.4297 -116.022 -96.4297 -4437.45 GPRESSURE: 231 -4672.53 -306.864 -113.946 -308.208 -4825.45 -98.3763 -118.291 -80.0503 -4252.4 ENERGY: 231 2204.5086 3899.6687 6226.9866 20.0693 -78944.1685 -1218.3683 0.0000 0.0000 0.0000 -67811.3036 0.0000 -67811.3036 -67811.3036 0.0000 -4800.1094 -4583.4617 329585.6008 -4800.1094 -4583.4617 LINE MINIMIZER BRACKET: DX 6.32047e-05 0.00126409 DU -0.179523 249.206 DUDX -12261.8 6575.36 391036 PRESSURE: 232 -4899.28 -329.561 -115.511 -329.561 -5075.22 -98.1223 -115.511 -98.1223 -4443.63 GPRESSURE: 232 -4675.41 -307.56 -113.424 -308.815 -4823.27 -100.229 -118.524 -81.7645 -4254.28 ENERGY: 232 2210.0255 3900.0305 6226.5188 20.2620 -78952.9375 -1215.4401 0.0000 0.0000 0.0000 -67811.5408 0.0000 -67811.5408 -67811.5408 0.0000 -4806.0413 -4584.3211 329585.6008 -4806.0413 -4584.3211 LINE MINIMIZER BRACKET: DX 4.11355e-05 2.20692e-05 DU -0.23726 0.0577377 DUDX -12261.8 -3.48479 6575.36 LINE MINIMIZER REDUCING GRADIENT FROM 361299 TO 361.299 PRESSURE: 233 -4797.36 -305.189 -93.9972 -305.189 -5015.61 -89.5719 -93.9972 -89.5719 -4382.97 GPRESSURE: 233 -4673.33 -292.567 -83.4799 -293.467 -4870.19 -99.2495 -101.214 -79.5419 -4284.23 ENERGY: 233 2150.1394 3853.9774 6217.6317 21.5452 -79033.6002 -1179.0005 0.0000 0.0000 0.0000 -67969.3071 0.0000 -67969.3071 -67969.3071 0.0000 -4731.9761 -4609.2495 329585.6008 -4731.9761 -4609.2495 PRESSURE: 234 -4732.03 -278.775 -74.7639 -278.775 -5007.97 -83.201 -74.7639 -83.201 -4359.97 GPRESSURE: 234 -4672.08 -275.955 -56.3868 -275.044 -4928.35 -100.386 -87.2816 -79.8425 -4318.22 ENERGY: 234 2162.0147 3842.1052 6209.7338 24.1033 -79115.4744 -1134.8111 0.0000 0.0000 0.0000 -68012.3285 0.0000 -68012.3285 -68012.3285 0.0000 -4699.9916 -4639.5525 329585.6008 -4699.9916 -4639.5525 PRESSURE: 235 -4711.36 -220.461 -45.2782 -220.461 -5146.52 -80.0708 -45.2782 -80.0708 -4422.8 GPRESSURE: 235 -4669.73 -236.212 -12.3814 -224.25 -5075 -112.711 -74.7885 -92.1385 -4394.85 ENERGY: 235 2400.4970 3919.9753 6196.8674 33.3828 -79283.4118 -1019.9705 0.0000 0.0000 0.0000 -67752.6598 0.0000 -67752.6598 -67752.6598 0.0000 -4760.2275 -4713.1930 329585.6008 -4760.2275 -4713.1930 LINE MINIMIZER BRACKET: DX 0.000595486 0.00119097 DU -43.0215 259.669 DUDX -168656 23955.7 414228 PRESSURE: 236 -4738.17 -282.162 -76.9986 -282.162 -5006.07 -83.8799 -76.9986 -83.8799 -4360.82 GPRESSURE: 236 -4672.21 -278.12 -59.574 -277.528 -4920.48 -100.128 -88.7756 -79.6606 -4313.8 ENERGY: 236 2156.6392 3841.7218 6210.6649 23.7126 -79105.2051 -1140.7535 0.0000 0.0000 0.0000 -68013.2202 0.0000 -68013.2202 -68013.2202 0.0000 -4701.6854 -4635.4951 329585.6008 -4701.6854 -4635.4951 LINE MINIMIZER BRACKET: DX 0.000521344 7.41427e-05 DU -43.9131 0.891637 DUDX -168656 -61.833 23955.7 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 402084 TO 402.084 PRESSURE: 237 -5004.94 -382.739 -177.818 -382.739 -4957.61 -167.197 -177.818 -167.197 -4526.24 GPRESSURE: 237 -4862.99 -363.541 -170.928 -382.493 -4878.71 -85.7979 -144.309 -104.998 -4439.74 ENERGY: 237 2968.9615 3896.6591 6204.1266 21.3022 -79220.7896 -1162.1262 0.0000 0.0000 0.0000 -67291.8665 0.0000 -67291.8665 -67291.8665 0.0000 -4829.5972 -4727.1491 329585.6008 -4829.5972 -4727.1491 LINE MINIMIZER BRACKET: DX 0 0.002048 DU 0 721.354 DUDX -402084 -402084 1.10041e+06 PRESSURE: 238 -4786.1 -319.137 -100.628 -319.137 -4916.41 -105.915 -100.628 -105.915 -4374.16 GPRESSURE: 238 -4712.2 -308.966 -85.0384 -313.61 -4848.67 -96.6844 -98.6702 -86.164 -4328.55 ENERGY: 238 2133.1510 3804.4007 6207.9013 18.9843 -79135.9899 -1150.6524 0.0000 0.0000 0.0000 -68122.2051 0.0000 -68122.2051 -68122.2051 0.0000 -4692.2241 -4629.8046 329585.6008 -4692.2241 -4629.8046 LINE MINIMIZER BRACKET: DX 0.000545844 0.00150216 DU -108.985 830.339 DUDX -402084 2090.16 1.10041e+06 PRESSURE: 239 -4780.58 -315.758 -98.1517 -315.758 -4922.87 -103.667 -98.1517 -103.667 -4371.86 GPRESSURE: 239 -4707.88 -306.134 -82.3525 -310.269 -4853.89 -97.0102 -97.4973 -85.454 -4326.48 ENERGY: 239 2127.7243 3806.3321 6208.1411 19.3092 -79132.9138 -1149.8180 0.0000 0.0000 0.0000 -68121.2251 0.0000 -68121.2251 -68121.2251 0.0000 -4691.7704 -4629.4198 329585.6008 -4691.7704 -4629.4198 LINE MINIMIZER BRACKET: DX 5.45844e-05 0.00150216 DU -0.980041 830.339 DUDX -38176 2090.16 1.10041e+06 PRESSURE: 240 -4785.54 -318.805 -100.379 -318.805 -4917.03 -105.689 -100.379 -105.689 -4373.93 GPRESSURE: 240 -4711.76 -308.688 -84.7682 -313.282 -4849.18 -96.7157 -98.5509 -86.0915 -4328.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 2132.5303 3804.5762 6207.9249 19.0154 -79135.6818 -1150.5704 0.0000 0.0000 0.0000 -68122.2055 0.0000 -68122.2055 -68122.2055 0.0000 -4692.1639 -4629.7557 329585.6008 -4692.1639 -4629.7557 LINE MINIMIZER BRACKET: DX 4.91259e-05 5.45844e-06 DU -0.980424 0.00038355 DUDX -38176 -1935.14 2090.16 LINE MINIMIZER REDUCING GRADIENT FROM 197243 TO 197.243 PRESSURE: 241 -4775.97 -310.281 -98.658 -310.281 -4935.07 -98.8817 -98.658 -98.8817 -4386.64 GPRESSURE: 241 -4704.13 -301.122 -84.1748 -306.421 -4876.11 -86.0888 -93.5608 -77.9377 -4340.83 ENERGY: 241 2121.6317 3787.9057 6206.1794 17.9126 -79152.3157 -1157.8274 0.0000 0.0000 0.0000 -68176.5136 0.0000 -68176.5136 -68176.5136 0.0000 -4699.2260 -4640.3585 329585.6008 -4699.2260 -4640.3585 PRESSURE: 242 -4768.74 -301.676 -96.8654 -301.676 -4957.4 -92.6262 -96.8654 -92.6262 -4401.87 GPRESSURE: 242 -4696.76 -293.485 -83.7447 -299.559 -4904.95 -75.7576 -88.9097 -70.2713 -4353.57 ENERGY: 242 2123.2509 3776.7763 6204.6237 17.4457 -79168.9610 -1164.0185 0.0000 0.0000 0.0000 -68210.8829 0.0000 -68210.8829 -68210.8829 0.0000 -4709.3371 -4651.7591 329585.6008 -4709.3371 -4651.7591 PRESSURE: 243 -4761.63 -284.366 -92.9684 -284.366 -5014.94 -81.6139 -92.9684 -81.6139 -4440.47 GPRESSURE: 243 -4683.25 -278.309 -83.5118 -286.173 -4968.54 -55.8908 -80.2494 -56.0138 -4380.16 ENERGY: 243 2164.2545 3771.3876 6202.0721 18.3629 -79202.3843 -1173.4025 0.0000 0.0000 0.0000 -68219.7096 0.0000 -68219.7096 -68219.7096 0.0000 -4739.0133 -4677.3183 329585.6008 -4739.0133 -4677.3183 PRESSURE: 244 -4773.54 -249.872 -83.9206 -249.872 -5181.58 -64.2006 -83.9206 -64.2006 -4551.52 GPRESSURE: 244 -4658.88 -250.303 -87.8831 -261.913 -5120.51 -18.1675 -63.8839 -29.1597 -4437.47 ENERGY: 244 2399.2615 3829.2598 6199.0845 26.8990 -79269.3051 -1179.8470 0.0000 0.0000 0.0000 -67994.6473 0.0000 -67994.6473 -67994.6473 0.0000 -4835.5432 -4738.9512 329585.6008 -4835.5432 -4738.9512 LINE MINIMIZER BRACKET: DX 0.000651647 0.00130329 DU -8.82666 225.062 DUDX -74894.4 48130.4 298381 PRESSURE: 245 -4763.29 -291.146 -94.541 -291.146 -4990.43 -85.7174 -94.541 -85.7174 -4424.1 GPRESSURE: 245 -4688.36 -284.208 -83.4835 -291.342 -4942.76 -63.5587 -83.5534 -61.4683 -4369.6 ENERGY: 245 2142.2438 3770.7949 6202.9802 17.7180 -79189.3348 -1170.2083 0.0000 0.0000 0.0000 -68225.8062 0.0000 -68225.8062 -68225.8062 0.0000 -4725.9403 -4666.9102 329585.6008 -4725.9403 -4666.9102 LINE MINIMIZER BRACKET: DX 0.000397381 0.000254266 DU -14.9233 6.09665 DUDX -74894.4 10.6098 48130.4 LINE MINIMIZER REDUCING GRADIENT FROM 182778 TO 182.778 PRESSURE: 246 -4727.38 -292.44 -93.3368 -292.44 -4943.44 -74.174 -93.3368 -74.174 -4403.47 GPRESSURE: 246 -4687.53 -288.212 -87.2045 -293.952 -4928.28 -62.4991 -87.6572 -58.0025 -4371.27 ENERGY: 246 2118.5536 3752.3523 6199.9292 17.5728 -79208.2318 -1182.1453 0.0000 0.0000 0.0000 -68301.9692 0.0000 -68301.9692 -68301.9692 0.0000 -4691.4282 -4662.3610 329585.6008 -4691.4282 -4662.3610 PRESSURE: 247 -4696.01 -292.543 -92.5441 -292.543 -4902.9 -63.1358 -92.5441 -63.1358 -4388.15 GPRESSURE: 247 -4686.24 -291.837 -91.6107 -296.071 -4914.85 -61.7831 -92.2649 -55.192 -4372.61 ENERGY: 247 2110.3514 3744.2281 6197.3130 17.8246 -79227.1023 -1191.4853 0.0000 0.0000 0.0000 -68348.8704 0.0000 -68348.8704 -68348.8704 0.0000 -4662.3560 -4657.8996 329585.6008 -4662.3560 -4657.8996 PRESSURE: 248 -4647.14 -289.058 -92.5617 -289.058 -4841.41 -42.0914 -92.5617 -42.0914 -4375.37 GPRESSURE: 248 -4682.65 -297.982 -103.379 -298.907 -4891.76 -60.9195 -102.84 -50.8725 -4375.69 ENERGY: 248 2142.3053 3758.1685 6193.3551 19.4203 -79265.0578 -1202.7121 0.0000 0.0000 0.0000 -68354.5206 0.0000 -68354.5206 -68354.5206 0.0000 -4621.3087 -4650.0329 329585.6008 -4621.3087 -4650.0329 PRESSURE: 249 -4598.75 -268.209 -104.463 -268.209 -4795.82 -2.70513 -104.463 -2.70513 -4423.53 GPRESSURE: 249 -4667.15 -307.391 -150.314 -300.75 -4862 -60.0574 -131.366 -46.2499 -4380.95 ENERGY: 249 2412.8224 3901.4086 6190.3847 26.3419 -79341.3781 -1192.9727 0.0000 0.0000 0.0000 -68003.3932 0.0000 -68003.3932 -68003.3932 0.0000 -4606.0355 -4636.6973 329585.6008 -4606.0355 -4636.6973 LINE MINIMIZER BRACKET: DX 0.000992611 0.00198522 DU -5.65021 351.127 DUDX -65071.9 54125.9 302590 PRESSURE: 250 -4667.07 -291.205 -92.2532 -291.205 -4866.04 -51.4773 -92.2532 -51.4773 -4378.17 GPRESSURE: 250 -4684.54 -295.329 -97.4764 -297.803 -4901.59 -61.2464 -97.8376 -52.6517 -4374.24 TIMING: 250 CPU: 2.97062, 0.0100691/step Wall: 2.97061, 0.0100691/step, 0.0104887 hours remaining, 3525.839844 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 2119.6968 3746.9444 6194.9378 18.5265 -79247.8985 -1198.8583 0.0000 0.0000 0.0000 -68366.6513 0.0000 -68366.6513 -68366.6513 0.0000 -4637.0943 -4653.4572 329585.6008 -4637.0943 -4653.4572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250 LINE MINIMIZER BRACKET: DX 0.000543534 0.000449077 DU -17.7809 12.1307 DUDX -65071.9 -72.6554 54125.9 LINE MINIMIZER REDUCING GRADIENT FROM 206080 TO 206.08 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 0.005 seconds, 3525.840 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 250 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=250) takes 0.002 seconds, 3525.840 MB of memory in use PRESSURE: 251 -4655.57 -284.306 -91.212 -284.306 -4869.73 -51.7535 -91.212 -51.7535 -4379.23 GPRESSURE: 251 -4725.09 -288.536 -111.412 -289.336 -4941.26 -67.7702 -101.482 -62.424 -4419.39 ENERGY: 251 2099.7635 3742.4559 6188.5218 18.2340 -79294.5755 -1213.5368 0.0000 0.0000 0.0000 -68459.1370 0.0000 -68459.1370 -68459.1370 0.0000 -4634.8423 -4695.2454 329585.6008 -4634.8423 -4695.2454 PRESSURE: 252 -4674.08 -268.215 -95.2738 -268.215 -4911.67 -40.267 -95.2738 -40.267 -4413.6 GPRESSURE: 252 -4772.15 -274.636 -133.012 -273.419 -4996.75 -62.0955 -111.58 -60.8497 -4473.69 ENERGY: 252 2189.9113 3779.5205 6183.2554 19.5233 -79341.6534 -1219.9569 0.0000 0.0000 0.0000 -68389.3998 0.0000 -68389.3998 -68389.3998 0.0000 -4666.4532 -4747.5302 329585.6008 -4666.4532 -4747.5302 LINE MINIMIZER BRACKET: DX 0.000839347 0.000839347 DU -92.4857 69.7372 DUDX -206080 -13913.3 180436 PRESSURE: 253 -4656.05 -283.107 -91.3841 -283.107 -4872.19 -51.1469 -91.3841 -51.1469 -4381.11 GPRESSURE: 253 -4729.48 -287.459 -113.216 -288.078 -4946.08 -67.7643 -102.196 -62.7885 -4424.36 ENERGY: 253 2103.8098 3744.2792 6187.9423 18.2896 -79299.2414 -1214.5491 0.0000 0.0000 0.0000 -68459.4696 0.0000 -68459.4696 -68459.4696 0.0000 -4636.4493 -4699.9715 329585.6008 -4636.4493 -4699.9715 LINE MINIMIZER BRACKET: DX 8.39347e-05 0.000755413 DU -0.332604 70.0698 DUDX -13913.3 5422.51 180436 PRESSURE: 254 -4655.9 -283.461 -91.3334 -283.461 -4871.47 -51.3347 -91.3334 -51.3347 -4380.56 GPRESSURE: 254 -4728.23 -287.775 -112.69 -288.449 -4944.7 -67.7782 -101.987 -62.6954 -4422.94 ENERGY: 254 2102.5277 3743.7098 6188.1085 18.2719 -79297.9163 -1214.2651 0.0000 0.0000 0.0000 -68459.5634 0.0000 -68459.5634 -68459.5634 0.0000 -4635.9774 -4698.6227 329585.6008 -4635.9774 -4698.6227 LINE MINIMIZER BRACKET: DX 5.9687e-05 2.42477e-05 DU -0.426447 0.0938432 DUDX -13913.3 -165.413 5422.51 LINE MINIMIZER REDUCING GRADIENT FROM 180594 TO 180.594 PRESSURE: 255 -4686.03 -284.516 -101.114 -284.516 -4900.42 -42.523 -101.114 -42.523 -4405.57 GPRESSURE: 255 -4752.53 -287.989 -119.518 -286.391 -4968.25 -59.7594 -108.375 -54.14 -4447.32 ENERGY: 255 2095.4944 3732.9711 6184.4295 17.5056 -79328.6319 -1223.5236 0.0000 0.0000 0.0000 -68521.7551 0.0000 -68521.7551 -68521.7551 0.0000 -4664.0060 -4722.6986 329585.6008 -4664.0060 -4722.6986 PRESSURE: 256 -4720.92 -286.164 -110.291 -286.164 -4936.26 -31.8986 -110.291 -31.8986 -4438.85 GPRESSURE: 256 -4776.6 -289.003 -126.216 -284.864 -4993.2 -50.5789 -114.386 -44.1373 -4474.23 ENERGY: 256 2102.9612 3731.1194 6181.0080 17.7457 -79359.4936 -1230.7883 0.0000 0.0000 0.0000 -68557.4476 0.0000 -68557.4476 -68557.4476 0.0000 -4698.6787 -4748.0108 329585.6008 -4698.6787 -4748.0108 PRESSURE: 257 -4804.02 -290.764 -127.517 -290.764 -5028.91 -5.09441 -127.517 -5.09441 -4530.12 GPRESSURE: 257 -4822.98 -293.017 -140.011 -282.93 -5047.72 -28.5076 -126.224 -19.6251 -4535.47 ENERGY: 257 2160.9209 3753.9725 6174.8089 21.2846 -79421.5318 -1239.2290 0.0000 0.0000 0.0000 -68549.7738 0.0000 -68549.7738 -68549.7738 0.0000 -4787.6839 -4802.0575 329585.6008 -4787.6839 -4802.0575 LINE MINIMIZER BRACKET: DX 0.000418254 0.000836509 DU -35.6926 7.67381 DUDX -116911 -53716.5 72073.5 PRESSURE: 258 -4754.29 -287.927 -117.796 -287.927 -4972.46 -21.3593 -117.796 -21.3593 -4473.79 GPRESSURE: 258 -4796.76 -290.408 -132.003 -283.864 -5015.78 -41.7681 -119.421 -34.4083 -4499.17 ENERGY: 258 2120.7188 3736.5545 6178.2648 18.7565 -79385.9519 -1235.4029 0.0000 0.0000 0.0000 -68567.0602 0.0000 -68567.0602 -68567.0602 0.0000 -4733.5169 -4770.5687 329585.6008 -4733.5169 -4770.5687 LINE MINIMIZER BRACKET: DX 0.000357245 0.000479264 DU -9.61254 17.2864 DUDX -53716.5 21.9505 72073.5 LINE MINIMIZER REDUCING GRADIENT FROM 186963 TO 186.963 PRESSURE: 259 -4784.49 -284.7 -114.537 -284.7 -5012.2 -26.4114 -114.537 -26.4114 -4502.56 GPRESSURE: 259 -4802.14 -289.358 -123.639 -276.527 -5036.7 -43.1016 -115.347 -31.5879 -4505.67 ENERGY: 259 2109.1699 3727.1174 6174.5352 19.9168 -79415.7379 -1241.2546 0.0000 0.0000 0.0000 -68626.2532 0.0000 -68626.2532 -68626.2532 0.0000 -4766.4149 -4781.5031 329585.6008 -4766.4149 -4781.5031 PRESSURE: 260 -4820.11 -281.074 -111.382 -281.074 -5058.54 -30.6984 -111.382 -30.6984 -4537.44 GPRESSURE: 260 -4807.9 -287.963 -115.783 -268.795 -5058.6 -44.0771 -111.515 -28.1308 -4513.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 2110.6904 3723.6243 6170.8855 21.9749 -79445.6821 -1245.2919 0.0000 0.0000 0.0000 -68663.7989 0.0000 -68663.7989 -68663.7989 0.0000 -4805.3633 -4793.2022 329585.6008 -4805.3633 -4793.2022 PRESSURE: 261 -4907.83 -271.852 -105.683 -271.852 -5170.53 -36.6625 -105.683 -36.6625 -4625.74 GPRESSURE: 261 -4820.66 -283.309 -101.645 -251.408 -5104.82 -44.6452 -105.069 -19.0132 -4531.04 ENERGY: 261 2152.6347 3735.1636 6163.9276 28.7878 -79505.9344 -1248.0392 0.0000 0.0000 0.0000 -68673.4599 0.0000 -68673.4599 -68673.4599 0.0000 -4901.3662 -4818.8409 329585.6008 -4901.3662 -4818.8409 PRESSURE: 262 -5152.62 -242.402 -98.8013 -242.402 -5467.66 -37.4007 -98.8013 -37.4007 -4875.19 GPRESSURE: 262 -4853.51 -263.961 -80.9572 -206.028 -5203.8 -39.5049 -100.306 9.09132 -4577.59 ENERGY: 262 2391.4730 3837.3307 6152.5481 51.8775 -79627.9437 -1231.4241 0.0000 0.0000 0.0000 -68426.1384 0.0000 -68426.1384 -68426.1384 0.0000 -5165.1594 -4878.3007 329585.6008 -5165.1594 -4878.3007 LINE MINIMIZER BRACKET: DX 0.000749417 0.00149883 DU -9.66095 247.321 DUDX -71250.1 45652.2 285544 PRESSURE: 263 -4870.93 -275.849 -107.723 -275.849 -5123.94 -34.7436 -107.723 -34.7436 -4588.38 GPRESSURE: 263 -4815.42 -285.504 -106.835 -258.584 -5086.53 -44.6402 -107.293 -22.91 -4523.56 ENERGY: 263 2130.1295 3727.6592 6166.5737 25.7108 -79482.4005 -1247.8111 0.0000 0.0000 0.0000 -68680.1384 0.0000 -68680.1384 -68680.1384 0.0000 -4861.0816 -4808.5065 329585.6008 -4861.0816 -4808.5065 LINE MINIMIZER BRACKET: DX 0.00045722 0.000292198 DU -16.3395 6.67859 DUDX -71250.1 -151.394 45652.2 LINE MINIMIZER REDUCING GRADIENT FROM 174390 TO 174.39 PRESSURE: 264 -4906.36 -271.848 -125.732 -271.848 -5157.28 -46.1533 -125.732 -46.1533 -4607.89 GPRESSURE: 264 -4828.9 -285.069 -127.958 -248.523 -5089.63 -56.2983 -130.105 -33.5138 -4532.4 ENERGY: 264 2118.5236 3704.1471 6159.5060 25.9594 -79528.6317 -1250.4924 0.0000 0.0000 0.0000 -68770.9880 0.0000 -68770.9880 -68770.9880 0.0000 -4890.5134 -4816.9785 329585.6008 -4890.5134 -4816.9785 PRESSURE: 265 -4961.31 -265.872 -144.617 -265.872 -5214.44 -54.697 -144.617 -54.697 -4653.75 GPRESSURE: 265 -4843.33 -283.329 -150.936 -236.957 -5097.32 -64.2474 -154.634 -40.3195 -4548.06 ENERGY: 265 2153.9104 3699.8233 6153.7407 27.3033 -79575.6768 -1248.6960 0.0000 0.0000 0.0000 -68789.5951 0.0000 -68789.5951 -68789.5951 0.0000 -4943.1660 -4829.5700 329585.6008 -4943.1660 -4829.5700 PRESSURE: 266 -5130.06 -247.828 -184.154 -247.828 -5399.02 -63.1365 -184.154 -63.1365 -4825.55 GPRESSURE: 266 -4874.92 -275.414 -201.081 -208.663 -5126.39 -68.5596 -207.825 -42.0451 -4599.88 ENERGY: 266 2366.1201 3749.1546 6145.5929 33.2691 -79672.0692 -1231.9143 0.0000 0.0000 0.0000 -68609.8469 0.0000 -68609.8469 -68609.8469 0.0000 -5118.2068 -4867.0610 329585.6008 -5118.2068 -4867.0610 LINE MINIMIZER BRACKET: DX 0.000728948 0.0014579 DU -18.6071 179.748 DUDX -75172 24050.5 222659 PRESSURE: 267 -4946.24 -267.492 -139.969 -267.492 -5198.39 -52.8945 -139.969 -52.8945 -4640.21 GPRESSURE: 267 -4839.8 -283.865 -145.213 -239.897 -5095.01 -62.6748 -148.544 -39.0295 -4543.64 ENERGY: 267 2141.0039 3699.1045 6155.0241 26.8770 -79564.2093 -1249.5376 0.0000 0.0000 0.0000 -68791.7374 0.0000 -68791.7374 -68791.7374 0.0000 -4928.2784 -4826.1538 329585.6008 -4928.2784 -4826.1538 LINE MINIMIZER BRACKET: DX 0.000552135 0.000176813 DU -20.7494 2.14231 DUDX -75172 -21.0207 24050.5 LINE MINIMIZER REDUCING GRADIENT FROM 204496 TO 204.496 PRESSURE: 268 -4977.18 -254.975 -136.062 -254.975 -5234.47 -45.2293 -136.062 -45.2293 -4652.02 GPRESSURE: 268 -4866.98 -273.354 -138.63 -224.178 -5120.7 -44.4583 -140.109 -28.4679 -4564.48 ENERGY: 268 2127.7818 3679.5159 6148.0428 25.2535 -79622.1772 -1244.4732 0.0000 0.0000 0.0000 -68886.0563 0.0000 -68886.0563 -68886.0563 0.0000 -4954.5582 -4850.7226 329585.6008 -4954.5582 -4850.7226 PRESSURE: 269 -5031.48 -242.664 -131.707 -242.664 -5296.46 -33.4575 -131.707 -33.4575 -4689.88 GPRESSURE: 269 -4896.45 -264.032 -132.52 -209.373 -5152.09 -21.9239 -131.903 -13.4495 -4591.58 ENERGY: 269 2160.5276 3680.0749 6141.7446 24.3760 -79681.0484 -1234.7895 0.0000 0.0000 0.0000 -68909.1148 0.0000 -68909.1148 -68909.1148 0.0000 -5005.9410 -4880.0412 329585.6008 -5005.9410 -4880.0412 PRESSURE: 270 -5210.2 -218.684 -121.688 -218.684 -5498.18 2.05164 -121.688 2.05164 -4843.45 GPRESSURE: 270 -4962.5 -248.884 -121.307 -182.576 -5231.82 36.1743 -115.671 30.2462 -4663.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 2367.2044 3741.6141 6131.3039 24.8056 -79801.4684 -1201.3010 0.0000 0.0000 0.0000 -68737.8414 0.0000 -68737.8414 -68737.8414 0.0000 -5183.9429 -4952.6978 329585.6008 -5183.9429 -4952.6978 LINE MINIMIZER BRACKET: DX 0.000634364 0.00126873 DU -23.0585 171.273 DUDX -92733.3 20336.6 250938 PRESSURE: 271 -5020.06 -244.822 -132.493 -244.822 -5283.42 -35.8794 -132.493 -35.8794 -4681.19 GPRESSURE: 271 -4891.03 -265.582 -133.559 -211.928 -5146.03 -26.2968 -133.338 -16.4834 -4586.28 ENERGY: 271 2151.2348 3678.4905 6142.8234 24.4792 -79670.4366 -1236.8676 0.0000 0.0000 0.0000 -68910.2763 0.0000 -68910.2763 -68910.2763 0.0000 -4994.8928 -4874.4477 329585.6008 -4994.8928 -4874.4477 LINE MINIMIZER BRACKET: DX 0.000520571 0.000113793 DU -24.22 1.1615 DUDX -92733.3 -47.9914 20336.6 LINE MINIMIZER REDUCING GRADIENT FROM 241549 TO 241.549 PRESSURE: 272 -5030.82 -244.92 -118.499 -244.92 -5291.25 -54.5106 -118.499 -54.5106 -4672.85 GPRESSURE: 272 -4891.68 -270.986 -108.188 -216.458 -5151.83 -34.6499 -113.371 -27.7627 -4567.41 ENERGY: 272 2143.6810 3666.1423 6135.0723 19.8299 -79751.8869 -1227.3010 0.0000 0.0000 0.0000 -69014.4625 0.0000 -69014.4625 -69014.4625 0.0000 -4998.3056 -4870.3040 329585.6008 -4998.3056 -4870.3040 PRESSURE: 273 -5065.96 -240.789 -105.45 -240.789 -5331.05 -71.5184 -105.45 -71.5184 -4691.3 GPRESSURE: 273 -4892.32 -272.93 -85.32 -217.467 -5165.77 -41.1836 -95.4613 -36.9903 -4551.75 ENERGY: 273 2175.4540 3671.7481 6127.7000 18.2254 -79834.3888 -1212.5450 0.0000 0.0000 0.0000 -69053.8062 0.0000 -69053.8062 -69053.8062 0.0000 -5029.4398 -4869.9444 329585.6008 -5029.4398 -4869.9444 PRESSURE: 274 -5205.64 -226.671 -80.6423 -226.671 -5505.99 -99.8593 -80.6423 -99.8593 -4809.54 GPRESSURE: 274 -4889.62 -273.406 -44.3463 -216.298 -5216.54 -47.6874 -63.2166 -47.7436 -4531.29 ENERGY: 274 2345.1240 3734.9369 6114.0970 23.5000 -80002.9377 -1166.5365 0.0000 0.0000 0.0000 -68951.8163 0.0000 -68951.8163 -68951.8163 0.0000 -5173.7260 -4879.1509 329585.6008 -5173.7260 -4879.1509 LINE MINIMIZER BRACKET: DX 0.000570194 0.00114039 DU -39.3437 101.99 DUDX -124627 -14457.8 191595 PRESSURE: 275 -5075.8 -239.577 -102.957 -239.577 -5342.88 -74.6596 -102.957 -74.6596 -4698.27 GPRESSURE: 275 -4892.33 -273.028 -81.0221 -217.381 -5169.54 -42.2007 -92.1087 -38.5054 -4549.07 ENERGY: 275 2186.2485 3674.9726 6126.2632 18.2596 -79851.0332 -1208.9561 0.0000 0.0000 0.0000 -69054.2454 0.0000 -69054.2454 -69054.2454 0.0000 -5038.9825 -4870.3109 329585.6008 -5038.9825 -4870.3109 LINE MINIMIZER BRACKET: DX 0.000114039 0.00102635 DU -0.439174 102.429 DUDX -14457.8 6823.55 191595 PRESSURE: 276 -5072.59 -239.979 -103.76 -239.979 -5338.97 -73.6576 -103.76 -73.6576 -4695.94 GPRESSURE: 276 -4892.36 -273.006 -82.3956 -217.419 -5168.31 -41.8781 -93.182 -38.0243 -4549.92 ENERGY: 276 2182.6425 3673.8667 6126.7210 18.2361 -79845.7251 -1210.1267 0.0000 0.0000 0.0000 -69054.3854 0.0000 -69054.3854 -69054.3854 0.0000 -5035.8328 -4870.1978 329585.6008 -5035.8328 -4870.1978 LINE MINIMIZER BRACKET: DX 7.75903e-05 3.64485e-05 DU -0.579218 0.140044 DUDX -14457.8 46.3352 6823.55 LINE MINIMIZER REDUCING GRADIENT FROM 252696 TO 252.696 PRESSURE: 277 -5049.03 -224.029 -116.669 -224.029 -5286.13 -55.5736 -116.669 -55.5736 -4707.59 GPRESSURE: 277 -4886.16 -261.165 -94.7106 -207.88 -5136.69 -30.3105 -109.317 -27.7976 -4560.77 ENERGY: 277 2160.9176 3673.0219 6118.1045 20.2170 -79930.4957 -1193.8966 0.0000 0.0000 0.0000 -69152.1313 0.0000 -69152.1313 -69152.1313 0.0000 -5014.2496 -4861.2058 329585.6008 -5014.2496 -4861.2058 PRESSURE: 278 -5053.54 -213.074 -125.85 -213.074 -5266.23 -32.8413 -125.85 -32.8413 -4749.11 GPRESSURE: 278 -4882.8 -254.138 -104.289 -203.232 -5114.04 -13.4546 -122.102 -11.7141 -4578.75 ENERGY: 278 2196.1370 3689.4468 6110.1724 25.3537 -80016.4883 -1171.6775 0.0000 0.0000 0.0000 -69167.0559 0.0000 -69167.0559 -69167.0559 0.0000 -5022.9591 -4858.5329 329585.6008 -5022.9591 -4858.5329 PRESSURE: 279 -5154.1 -206.395 -129.043 -206.395 -5322.83 24.3474 -129.043 24.3474 -4917.44 GPRESSURE: 279 -4890.71 -253.785 -110.708 -208.423 -5093.37 33.7902 -133.023 36.2869 -4631.46 ENERGY: 279 2449.8633 3774.6615 6096.8444 45.4578 -80192.4017 -1108.1460 0.0000 0.0000 0.0000 -68933.7207 0.0000 -68933.7207 -68933.7207 0.0000 -5131.4571 -4871.8463 329585.6008 -5131.4571 -4871.8463 LINE MINIMIZER BRACKET: DX 0.000544975 0.00108995 DU -14.9246 233.335 DUDX -104546 50915.2 381112 PRESSURE: 280 -5048.92 -216.053 -123.279 -216.053 -5269.21 -40.7087 -123.279 -40.7087 -4732.39 GPRESSURE: 280 -4883.52 -255.875 -101.485 -204.179 -5120.55 -19.4797 -118.321 -17.5572 -4572.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 2178.2370 3682.1996 6112.6668 23.3286 -79988.4307 -1179.5687 0.0000 0.0000 0.0000 -69171.5674 0.0000 -69171.5674 -69171.5674 0.0000 -5016.8397 -4858.7502 329585.6008 -5016.8397 -4858.7502 LINE MINIMIZER BRACKET: DX 0.00036779 0.000177185 DU -19.4361 4.5115 DUDX -104546 -408.898 50915.2 PRESSURE: 281 -5049.26 -215.734 -123.546 -215.734 -5268.78 -39.9418 -123.546 -39.9418 -4733.94 GPRESSURE: 281 -4883.44 -255.683 -101.77 -204.065 -5119.88 -18.9012 -118.709 -16.9972 -4572.83 ENERGY: 281 2179.7437 3682.8414 6112.4136 23.5156 -79991.2477 -1178.8088 0.0000 0.0000 0.0000 -69171.5421 0.0000 -69171.5421 -69171.5421 0.0000 -5017.3273 -4858.7199 329585.6008 -5017.3273 -4858.7199 LINE MINIMIZER BRACKET: DX 0.00036779 1.77185e-05 DU -19.4361 0.0252782 DUDX -104546 -408.898 4690.53 PRESSURE: 282 -5048.95 -216.011 -123.31 -216.011 -5269.16 -40.6175 -123.31 -40.6175 -4732.54 GPRESSURE: 282 -4883.5 -255.847 -101.518 -204.159 -5120.47 -19.4098 -118.366 -17.4896 -4572.24 ENERGY: 282 2178.4017 3682.2702 6112.6386 23.3492 -79988.7359 -1179.4844 0.0000 0.0000 0.0000 -69171.5606 0.0000 -69171.5606 -69171.5606 0.0000 -5016.8825 -4858.7362 329585.6008 -5016.8825 -4858.7362 LINE MINIMIZER BRACKET: DX 0.00036779 1.97353e-06 DU -19.4361 0.006828 DUDX -104546 -408.898 158.709 LINE MINIMIZER REDUCING GRADIENT FROM 234062 TO 234.062 PRESSURE: 283 -4949.03 -200.441 -123.794 -200.441 -5229.18 -48.0885 -123.794 -48.0885 -4637.93 GPRESSURE: 283 -4851.39 -241.366 -112.847 -189.571 -5137.97 -34.2973 -126.757 -34.6665 -4531.63 ENERGY: 283 2150.3866 3678.1017 6104.3096 24.7549 -80066.1820 -1160.4100 0.0000 0.0000 0.0000 -69269.0393 0.0000 -69269.0393 -69269.0393 0.0000 -4938.7127 -4840.3300 329585.6008 -4938.7127 -4840.3300 PRESSURE: 284 -4872.41 -182.182 -126.084 -182.182 -5216.72 -52.935 -126.084 -52.935 -4568.82 GPRESSURE: 284 -4819.36 -225.199 -125.391 -173.527 -5160.28 -46.0885 -136.138 -48.9029 -4495.1 ENERGY: 284 2161.4386 3690.1827 6096.7769 26.7152 -80144.8566 -1136.1520 0.0000 0.0000 0.0000 -69305.8952 0.0000 -69305.8952 -69305.8952 0.0000 -4885.9847 -4824.9135 329585.6008 -4885.9847 -4824.9135 PRESSURE: 285 -4787.55 -139.663 -132.483 -139.663 -5273.41 -55.2139 -132.483 -55.2139 -4505.83 GPRESSURE: 285 -4752.17 -188.527 -149.737 -138.572 -5218.72 -60.6425 -153.615 -68.3686 -4432.55 ENERGY: 285 2296.3035 3763.1162 6084.1481 32.3800 -80306.0009 -1070.8022 0.0000 0.0000 0.0000 -69200.8552 0.0000 -69200.8552 -69200.8552 0.0000 -4855.5976 -4801.1468 329585.6008 -4855.5976 -4801.1468 LINE MINIMIZER BRACKET: DX 0.000547368 0.00109474 DU -36.8559 105.04 DUDX -122441 -12594.5 204211 PRESSURE: 286 -4859.85 -178.297 -126.644 -178.297 -5217.51 -53.5656 -126.644 -53.5656 -4558.06 GPRESSURE: 286 -4812.9 -221.824 -127.919 -170.221 -5165.29 -48.0466 -138.009 -51.3568 -4488.28 ENERGY: 286 2168.2348 3694.5495 6095.3679 27.1753 -80160.7398 -1130.6599 0.0000 0.0000 0.0000 -69306.0722 0.0000 -69306.0722 -69306.0722 0.0000 -4878.4705 -4822.1572 329585.6008 -4878.4705 -4822.1572 LINE MINIMIZER BRACKET: DX 0.000109474 0.000985262 DU -0.176962 105.217 DUDX -12594.5 9204.13 204211 PRESSURE: 287 -4865.08 -179.94 -126.395 -179.94 -5217.02 -53.3298 -126.395 -53.3298 -4562.49 GPRESSURE: 287 -4815.65 -223.249 -126.838 -171.612 -5163.12 -47.2477 -137.206 -50.3481 -4491.14 ENERGY: 287 2165.1595 3692.6128 6095.9632 26.9768 -80153.9677 -1133.0224 0.0000 0.0000 0.0000 -69306.2778 0.0000 -69306.2778 -69306.2778 0.0000 -4881.5309 -4823.3052 329585.6008 -4881.5309 -4823.3052 LINE MINIMIZER BRACKET: DX 6.29139e-05 4.65597e-05 DU -0.382602 0.20564 DUDX -12594.5 -61.3664 9204.13 LINE MINIMIZER REDUCING GRADIENT FROM 207040 TO 207.04 PRESSURE: 288 -4814.44 -191.685 -119.381 -191.685 -5164.23 -44.6981 -119.381 -44.6981 -4541.47 GPRESSURE: 288 -4810.97 -235.655 -115.187 -184.682 -5143.63 -39.0641 -127.144 -40.6236 -4501.57 ENERGY: 288 2143.0586 3690.0576 6088.5823 25.0635 -80238.5997 -1108.3977 0.0000 0.0000 0.0000 -69400.2354 0.0000 -69400.2354 -69400.2354 0.0000 -4840.0454 -4818.7220 329585.6008 -4840.0454 -4818.7220 PRESSURE: 289 -4783.93 -202.354 -111.065 -202.354 -5131.81 -35.5393 -111.065 -35.5393 -4541.59 GPRESSURE: 289 -4807.29 -247.478 -102.186 -197.089 -5125.92 -30.7207 -115.859 -30.6574 -4514.29 ENERGY: 289 2145.9708 3701.9238 6081.9807 23.5877 -80324.2210 -1079.9621 0.0000 0.0000 0.0000 -69450.7202 0.0000 -69450.7202 -69450.7202 0.0000 -4819.1117 -4815.8362 329585.6008 -4819.1117 -4815.8362 PRESSURE: 290 -4783.88 -221.28 -90.2422 -221.28 -5129.03 -14.9646 -90.2422 -14.9646 -4605.28 GPRESSURE: 290 -4803.24 -270.18 -72.0481 -220.524 -5096.49 -12.8882 -89.5896 -9.3122 -4546.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 2227.0921 3769.9738 6071.3115 21.9872 -80499.0830 -1011.2876 0.0000 0.0000 0.0000 -69420.0060 0.0000 -69420.0060 -69420.0060 0.0000 -4839.3960 -4815.4643 329585.6008 -4839.3960 -4815.4643 LINE MINIMIZER BRACKET: DX 0.000557354 0.00111471 DU -50.4848 30.7142 DUDX -129709 -51616.5 107435 PRESSURE: 291 -4774.98 -208.941 -104.846 -208.941 -5121.85 -29.0998 -104.846 -29.0998 -4553.04 GPRESSURE: 291 -4805.51 -255.089 -92.8993 -205.005 -5115.51 -25.0101 -107.775 -23.8409 -4523.81 ENERGY: 291 2161.3590 3717.5533 6078.1235 22.8657 -80380.6795 -1059.3332 0.0000 0.0000 0.0000 -69460.1112 0.0000 -69460.1112 -69460.1112 0.0000 -4816.6256 -4814.9438 329585.6008 -4816.6256 -4814.9438 LINE MINIMIZER BRACKET: DX 0.000363378 0.00075133 DU -9.391 40.1052 DUDX -51616.5 -214.653 107435 PRESSURE: 292 -4774.25 -210.262 -103.461 -210.262 -5120.85 -27.7739 -103.461 -27.7739 -4556.54 GPRESSURE: 292 -4805.23 -256.644 -90.8841 -206.616 -5113.43 -23.8555 -106.016 -22.4514 -4525.91 ENERGY: 292 2165.8720 3721.5704 6077.3715 22.7404 -80392.4188 -1054.8587 0.0000 0.0000 0.0000 -69459.7234 0.0000 -69459.7234 -69459.7234 0.0000 -4817.2115 -4814.8551 329585.6008 -4817.2115 -4814.8551 LINE MINIMIZER BRACKET: DX 0.000363378 7.5133e-05 DU -9.391 0.387798 DUDX -51616.5 -214.653 10463.5 PRESSURE: 293 -4774.91 -209.06 -104.702 -209.06 -5121.72 -28.9678 -104.702 -28.9678 -4553.38 GPRESSURE: 293 -4805.49 -255.231 -92.6928 -205.152 -5115.29 -24.8956 -107.593 -23.703 -4524.03 ENERGY: 293 2161.7898 3717.9428 6078.0476 22.8528 -80381.8554 -1058.8890 0.0000 0.0000 0.0000 -69460.1114 0.0000 -69460.1114 -69460.1114 0.0000 -4816.6707 -4814.9364 329585.6008 -4816.6707 -4814.9364 LINE MINIMIZER BRACKET: DX 7.5133e-06 6.76197e-05 DU -0.000190788 0.387989 DUDX -214.653 852.434 10463.5 LINE MINIMIZER REDUCING GRADIENT FROM 206479 TO 206.479 PRESSURE: 294 -4787.3 -205.154 -112.315 -205.154 -5119.43 -26.1176 -112.315 -26.1176 -4554.73 GPRESSURE: 294 -4800 -240.697 -103.511 -197.635 -5106.03 -19.6374 -110.931 -23.5967 -4519.37 ENERGY: 294 2149.9005 3718.2397 6072.3352 19.0786 -80479.0289 -1028.1335 0.0000 0.0000 0.0000 -69547.6085 0.0000 -69547.6085 -69547.6085 0.0000 -4820.4881 -4808.4665 329585.6008 -4820.4881 -4808.4665 PRESSURE: 295 -4821.67 -201.746 -118.192 -201.746 -5134.99 -23.9917 -118.192 -23.9917 -4575.7 GPRESSURE: 295 -4798.66 -226.553 -113.094 -190.529 -5097.25 -14.7234 -112.88 -23.6826 -4517.89 ENERGY: 295 2164.1399 3732.6939 6067.0872 17.2069 -80577.2427 -993.5966 0.0000 0.0000 0.0000 -69589.7113 0.0000 -69589.7113 -69589.7113 0.0000 -4844.1195 -4804.5995 329585.6008 -4844.1195 -4804.5995 PRESSURE: 296 -4955.89 -196.348 -124.722 -196.348 -5219.45 -21.7663 -124.722 -21.7663 -4676.89 GPRESSURE: 296 -4807.74 -198.988 -128.343 -177.405 -5080.37 -5.62514 -112.82 -24.1869 -4524.63 ENERGY: 296 2271.8282 3803.0212 6057.6833 18.5256 -80777.0026 -912.6860 0.0000 0.0000 0.0000 -69538.6304 0.0000 -69538.6304 -69538.6304 0.0000 -4950.7433 -4804.2461 329585.6008 -4950.7433 -4804.2461 LINE MINIMIZER BRACKET: DX 0.000533267 0.00106653 DU -42.1028 51.0809 DUDX -121376 -36604.2 132199 PRESSURE: 297 -4843.26 -200.401 -120.239 -200.401 -5147.21 -23.2082 -120.239 -23.2082 -4590.89 GPRESSURE: 297 -4799.23 -220.502 -116.881 -187.549 -5093.51 -12.597 -113.353 -23.6895 -4518.23 ENERGY: 297 2178.4569 3743.2882 6064.9410 16.9564 -80620.0783 -977.4371 0.0000 0.0000 0.0000 -69593.8729 0.0000 -69593.8729 -69593.8729 0.0000 -4860.4524 -4803.6576 329585.6008 -4860.4524 -4803.6576 LINE MINIMIZER BRACKET: DX 0.000231008 0.000835526 DU -4.16163 55.2426 DUDX -36604.2 20.6909 132199 LINE MINIMIZER REDUCING GRADIENT FROM 239191 TO 239.191 PRESSURE: 298 -4848.84 -205.443 -108.865 -205.443 -5157.09 1.60485 -108.865 1.60485 -4580.34 GPRESSURE: 298 -4798.81 -212.105 -115.131 -187.747 -5111.82 12.6258 -105.867 -3.2947 -4529 ENERGY: 298 2160.5894 3740.1369 6058.0226 16.7034 -80715.6263 -940.3897 0.0000 0.0000 0.0000 -69680.5637 0.0000 -69680.5637 -69680.5637 0.0000 -4862.0892 -4813.2093 329585.6008 -4862.0892 -4813.2093 PRESSURE: 299 -4876.4 -209.726 -97.4015 -209.726 -5189.25 27.5191 -97.4015 27.5191 -4595.68 GPRESSURE: 299 -4799.66 -202.83 -113.671 -187.364 -5132.64 39.4413 -98.5481 18.5955 -4546.95 ENERGY: 299 2180.2874 3752.8702 6051.6947 17.2469 -80812.4243 -899.1974 0.0000 0.0000 0.0000 -69709.5225 0.0000 -69709.5225 -69709.5225 0.0000 -4887.1084 -4826.4169 329585.6008 -4887.1084 -4826.4169 PRESSURE: 300 -4997.76 -214.632 -73.2462 -214.632 -5318.46 82.9002 -73.2462 82.9002 -4704.12 GPRESSURE: 300 -4805.38 -180.064 -110.322 -183.447 -5179.48 98.3476 -83.433 67.3078 -4604.04 TIMING: 300 CPU: 3.46792, 0.00994606/step Wall: 3.46792, 0.00994606/step, 0.0102223 hours remaining, 3525.839844 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 2333.1094 3825.9678 6040.7598 20.8930 -81009.7428 -803.6810 0.0000 0.0000 0.0000 -69592.6938 0.0000 -69592.6938 -69592.6938 0.0000 -5006.7788 -4862.9668 329585.6008 -5006.7788 -4862.9668 LINE MINIMIZER BRACKET: DX 0.000482542 0.000965083 DU -28.9587 116.829 DUDX -119930 13.0939 242729 PRESSURE: 301 -4872.65 -209.369 -98.5735 -209.369 -5185.09 24.8849 -98.5735 24.8849 -4593 GPRESSURE: 301 -4799.51 -203.837 -113.83 -187.467 -5130.51 36.6906 -99.2941 16.3454 -4544.86 ENERGY: 301 2176.6236 3750.8818 6052.3007 17.1554 -80802.7079 -903.5073 0.0000 0.0000 0.0000 -69709.2538 0.0000 -69709.2538 -69709.2538 0.0000 -4883.5803 -4824.9597 329585.6008 -4883.5803 -4824.9597 LINE MINIMIZER BRACKET: DX 4.82542e-05 0.000965083 DU -0.268714 116.829 DUDX -12016.7 13.0939 242729 PRESSURE: 302 -4876.04 -209.704 -97.5289 -209.704 -5188.84 27.2522 -97.5289 27.2522 -4595.41 GPRESSURE: 302 -4799.67 -202.945 -113.697 -187.388 -5132.44 39.1619 -98.6333 18.3682 -4546.75 ENERGY: 302 2179.9040 3752.6642 6051.7550 17.2374 -80811.4661 -899.6303 0.0000 0.0000 0.0000 -69709.5358 0.0000 -69709.5358 -69709.5358 0.0000 -4886.7616 -4826.2864 329585.6008 -4886.7616 -4826.2864 LINE MINIMIZER BRACKET: DX 4.34287e-05 4.82542e-06 DU -0.282007 0.013293 DUDX -12016.7 -1190.47 13.0939 PRESSURE: 303 -4876.1 -209.709 -97.5113 -209.709 -5188.9 27.2903 -97.5113 27.2903 -4595.45 GPRESSURE: 303 -4799.68 -202.93 -113.695 -187.387 -5132.47 39.2017 -98.6222 18.4003 -4546.78 ENERGY: 303 2179.9616 3752.6952 6051.7459 17.2388 -80811.6117 -899.5650 0.0000 0.0000 0.0000 -69709.5352 0.0000 -69709.5352 -69709.5352 0.0000 -4886.8150 -4826.3072 329585.6008 -4886.8150 -4826.3072 LINE MINIMIZER BRACKET: DX 4.34287e-05 7.28028e-07 DU -0.282007 0.000572881 DUDX -12016.7 -1190.47 -1008.89 PRESSURE: 304 -4876.04 -209.704 -97.5289 -209.704 -5188.84 27.2522 -97.5289 27.2522 -4595.41 GPRESSURE: 304 -4799.67 -202.945 -113.697 -187.388 -5132.44 39.1619 -98.6333 18.3682 -4546.75 ENERGY: 304 2179.9040 3752.6642 6051.7550 17.2374 -80811.4661 -899.6303 0.0000 0.0000 0.0000 -69709.5358 0.0000 -69709.5358 -69709.5358 0.0000 -4886.7616 -4826.2864 329585.6008 -4886.7616 -4826.2864 LINE MINIMIZER REDUCING GRADIENT FROM 232580 TO 232.58 PRESSURE: 305 -4875.98 -210.372 -93.9639 -210.372 -5177.72 31.7114 -93.9639 31.7114 -4562.95 GPRESSURE: 305 -4830.67 -198.183 -108.001 -187.357 -5143.79 44.8439 -89.8085 24.0955 -4547.66 ENERGY: 305 2163.0116 3734.9025 6044.6703 16.3969 -80896.1963 -861.5323 0.0000 0.0000 0.0000 -69798.7473 0.0000 -69798.7473 -69798.7473 0.0000 -4872.2181 -4840.7077 329585.6008 -4872.2181 -4840.7077 PRESSURE: 306 -4899.62 -210.032 -89.8091 -210.032 -5188.26 37.2583 -89.8091 37.2583 -4551.32 GPRESSURE: 306 -4865.19 -193.363 -102.054 -187.347 -5157.16 51.6025 -80.5738 30.5725 -4550.78 ENERGY: 306 2172.7532 3732.2058 6038.2927 16.0119 -80982.3595 -819.9635 0.0000 0.0000 0.0000 -69843.0593 0.0000 -69843.0593 -69843.0593 0.0000 -4879.7360 -4857.7113 329585.6008 -4879.7360 -4857.7113 PRESSURE: 307 -5017.12 -206.593 -80.2469 -206.593 -5272.58 51.0576 -80.2469 51.0576 -4590.07 GPRESSURE: 307 -4943.89 -183.418 -90.0965 -187.307 -5188.49 68.3351 -61.8179 45.3728 -4563.03 ENERGY: 307 2271.2485 3772.6380 6027.7480 16.5622 -81158.4712 -725.9154 0.0000 0.0000 0.0000 -69796.1898 0.0000 -69796.1898 -69796.1898 0.0000 -4959.9221 -4898.4694 329585.6008 -4959.9221 -4898.4694 LINE MINIMIZER BRACKET: DX 0.000480865 0.000961731 DU -44.3121 46.8695 DUDX -138922 -45237.5 142994 PRESSURE: 308 -4919.53 -209.483 -87.6776 -209.483 -5201.05 40.2379 -87.6776 40.2379 -4553.08 GPRESSURE: 308 -4883.15 -190.97 -99.1857 -187.288 -5164.32 55.2019 -76.0857 33.8886 -4553 ENERGY: 308 2186.8531 3736.3372 6035.4832 15.9854 -81024.3731 -798.6813 0.0000 0.0000 0.0000 -69848.3955 0.0000 -69848.3955 -69848.3955 0.0000 -4891.2190 -4866.8244 329585.6008 -4891.2190 -4866.8244 LINE MINIMIZER BRACKET: DX 0.000231485 0.000730246 DU -5.33616 52.2057 DUDX -45237.5 -70.2756 142994 LINE MINIMIZER REDUCING GRADIENT FROM 213378 TO 213.378 PRESSURE: 309 -4919.41 -214.453 -95.6428 -214.453 -5199 43.9824 -95.6428 43.9824 -4547.83 GPRESSURE: 309 -4876.83 -195.235 -102.246 -192.439 -5142.55 62.4154 -80.157 43.7345 -4525.85 ENERGY: 309 2180.5605 3717.5299 6029.1436 15.9243 -81113.9383 -761.3554 0.0000 0.0000 0.0000 -69932.1354 0.0000 -69932.1354 -69932.1354 0.0000 -4888.7482 -4848.4106 329585.6008 -4888.7482 -4848.4106 PRESSURE: 310 -4939.36 -219.998 -103.52 -219.998 -5214.79 47.6878 -103.52 47.6878 -4561.65 GPRESSURE: 310 -4873.13 -200.246 -104.922 -198.373 -5121.49 70.2026 -84.0105 53.7753 -4501.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 2198.9538 3710.4385 6023.4295 16.7473 -81204.5042 -720.6528 0.0000 0.0000 0.0000 -69975.5879 0.0000 -69975.5879 -69975.5879 0.0000 -4905.2680 -4831.8739 329585.6008 -4905.2680 -4831.8739 PRESSURE: 311 -5041.06 -232.591 -117.935 -232.591 -5299.51 54.858 -117.935 54.858 -4647.71 GPRESSURE: 311 -4875.04 -212.175 -108.252 -212.419 -5080.93 87.4151 -90.3164 74.2028 -4459.25 ENERGY: 311 2311.2944 3731.2192 6014.0167 21.3071 -81389.5039 -628.7412 0.0000 0.0000 0.0000 -69940.4077 0.0000 -69940.4077 -69940.4077 0.0000 -4996.0895 -4805.0740 329585.6008 -4996.0895 -4805.0740 LINE MINIMIZER BRACKET: DX 0.000485695 0.000971389 DU -43.4525 35.1801 DUDX -131326 -48163.6 121432 PRESSURE: 312 -4960.12 -223.385 -107.955 -223.385 -5231.85 49.6982 -107.955 49.6982 -4578.46 GPRESSURE: 312 -4872.54 -203.394 -106.276 -202.084 -5109.81 74.8183 -86.1184 59.5059 -4488.21 ENERGY: 312 2220.6527 3711.6359 6020.4648 17.6386 -81256.8884 -695.8735 0.0000 0.0000 0.0000 -69982.3698 0.0000 -69982.3698 -69982.3698 0.0000 -4923.4753 -4823.5216 329585.6008 -4923.4753 -4823.5216 LINE MINIMIZER BRACKET: DX 0.000277232 0.000694157 DU -6.78198 41.9621 DUDX -48163.6 -210.53 121432 LINE MINIMIZER REDUCING GRADIENT FROM 249578 TO 249.578 PRESSURE: 313 -4976.87 -208.617 -102.177 -208.617 -5221.32 49.0796 -102.177 49.0796 -4588.02 GPRESSURE: 313 -4856.53 -190.422 -105.316 -190.447 -5071.92 74.5664 -87.034 61.9421 -4468.27 ENERGY: 313 2215.9879 3695.9593 6014.1036 18.6186 -81361.8654 -651.4654 0.0000 0.0000 0.0000 -70068.6614 0.0000 -70068.6614 -70068.6614 0.0000 -4928.7387 -4798.9086 329585.6008 -4928.7387 -4798.9086 PRESSURE: 314 -5014.93 -192.539 -96.3457 -192.539 -5233.01 49.2149 -96.3457 49.2149 -4619.91 GPRESSURE: 314 -4842.91 -176.445 -104.517 -177.726 -5037.08 76.3065 -88.119 66.1679 -4452.52 ENERGY: 314 2243.1253 3690.5931 6008.3553 19.9641 -81468.2229 -603.4090 0.0000 0.0000 0.0000 -70109.5941 0.0000 -70109.5941 -70109.5941 0.0000 -4955.9500 -4777.5035 329585.6008 -4955.9500 -4777.5035 PRESSURE: 315 -5153.49 -157.267 -83.8243 -157.267 -5322.51 51.1591 -83.8243 51.1591 -4749.4 GPRESSURE: 315 -4821.04 -146.317 -102.69 -150.099 -4975.92 85.124 -89.9795 79.3135 -4432.22 ENERGY: 315 2392.7470 3710.7084 5998.7510 23.7316 -81684.4726 -495.8680 0.0000 0.0000 0.0000 -70054.4027 0.0000 -70054.4027 -70054.4027 0.0000 -5075.1348 -4743.0599 329585.6008 -5075.1348 -4743.0599 LINE MINIMIZER BRACKET: DX 0.000436957 0.000873913 DU -40.9327 55.1914 DUDX -145533 -41354.9 168008 PRESSURE: 316 -5035.69 -185.946 -93.9407 -185.946 -5243.69 49.3762 -93.9407 49.3762 -4638.45 GPRESSURE: 316 -4837.98 -170.764 -104.158 -172.535 -5024.05 77.4443 -88.5033 68.2291 -4447.21 ENERGY: 316 2262.6399 3691.3117 6006.2534 20.5960 -81510.5632 -583.3618 0.0000 0.0000 0.0000 -70113.1240 0.0000 -70113.1240 -70113.1240 0.0000 -4972.6110 -4769.7454 329585.6008 -4972.6110 -4769.7454 LINE MINIMIZER BRACKET: DX 0.000172906 0.000701007 DU -3.52982 58.7212 DUDX -41354.9 -57.954 168008 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 288390 TO 288.39 PRESSURE: 317 -4663.65 -305.753 -99.1076 -305.753 -4952.72 146.927 -99.1076 146.927 -4324.87 GPRESSURE: 317 -4836.7 -300.597 -119.512 -287.625 -5160.65 129.026 -76.0366 116.127 -4522.78 ENERGY: 317 2708.9662 3713.6480 6005.0190 18.9946 -81469.5518 -596.6395 0.0000 0.0000 0.0000 -69619.5636 0.0000 -69619.5636 -69619.5636 0.0000 -4647.0824 -4840.0422 329585.6008 -4647.0824 -4840.0422 LINE MINIMIZER BRACKET: DX 0 0.002048 DU 0 493.56 DUDX -288390 -288390 767556 PRESSURE: 318 -4907.76 -223.858 -98.7793 -223.858 -5140.1 68.9635 -98.7793 68.9635 -4511.54 GPRESSURE: 318 -4820.16 -211.243 -110.689 -208.42 -5043.83 83.4804 -87.0483 73.923 -4437.47 ENERGY: 318 2209.4809 3662.5869 6004.9780 18.8960 -81499.1558 -590.0297 0.0000 0.0000 0.0000 -70193.2436 0.0000 -70193.2436 -70193.2436 0.0000 -4853.1332 -4767.1517 329585.6008 -4853.1332 -4767.1517 LINE MINIMIZER BRACKET: DX 0.000557837 0.00149016 DU -80.1197 573.68 DUDX -288390 883.501 767556 PRESSURE: 319 -4919.66 -220.248 -98.4073 -220.248 -5149.66 66.7669 -98.4073 66.7669 -4522.84 GPRESSURE: 319 -4821.36 -207.37 -110.11 -204.979 -5041.29 82.596 -87.2415 73.099 -4437.44 ENERGY: 319 2208.8929 3664.2894 6005.0713 19.0176 -81500.2935 -589.4713 0.0000 0.0000 0.0000 -70192.4935 0.0000 -70192.4935 -70192.4935 0.0000 -4864.0528 -4766.6959 329585.6008 -4864.0528 -4766.6959 LINE MINIMIZER BRACKET: DX 5.57837e-05 0.00149016 DU -0.750074 573.68 DUDX -27995.1 883.501 767556 PRESSURE: 320 -4908.94 -223.498 -98.737 -223.498 -5141.04 68.7448 -98.737 68.7448 -4512.65 GPRESSURE: 320 -4820.27 -210.858 -110.625 -208.078 -5043.57 83.3927 -87.0619 73.8415 -4437.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 2209.3631 3662.7455 6004.9870 18.9077 -81499.2668 -589.9749 0.0000 0.0000 0.0000 -70193.2384 0.0000 -70193.2384 -70193.2384 0.0000 -4854.2117 -4767.0958 329585.6008 -4854.2117 -4767.0958 LINE MINIMIZER BRACKET: DX 5.57837e-06 0.00149016 DU -0.00520217 573.68 DUDX -2003.87 883.501 767556 PRESSURE: 321 -4908.05 -223.771 -98.7693 -223.771 -5140.33 68.9131 -98.7693 68.9131 -4511.82 GPRESSURE: 321 -4820.19 -211.15 -110.674 -208.337 -5043.77 83.4617 -87.0519 73.9058 -4437.47 ENERGY: 321 2209.4511 3662.6252 6004.9801 18.8988 -81499.1848 -590.0163 0.0000 0.0000 0.0000 -70193.2459 0.0000 -70193.2459 -70193.2459 0.0000 -4853.3978 -4767.1404 329585.6008 -4853.3978 -4767.1404 LINE MINIMIZER BRACKET: DX 4.22145e-06 1.35692e-06 DU -0.0074668 0.00226463 DUDX -2003.87 181.167 883.501 LINE MINIMIZER REDUCING GRADIENT FROM 145575 TO 145.575 PRESSURE: 322 -4859.12 -218.936 -95.4127 -218.936 -5082.47 70.4486 -95.4127 70.4486 -4473.75 GPRESSURE: 322 -4814.87 -208.202 -109.426 -202.245 -5037.85 79.4905 -85.0295 69.2625 -4442.45 ENERGY: 322 2191.4291 3650.5202 6004.3762 17.6124 -81502.8208 -594.3058 0.0000 0.0000 0.0000 -70233.1886 0.0000 -70233.1886 -70233.1886 0.0000 -4805.1161 -4765.0585 329585.6008 -4805.1161 -4765.0585 PRESSURE: 323 -4812.89 -214.312 -91.5178 -214.312 -5026.44 71.811 -91.5178 71.811 -4437.94 GPRESSURE: 323 -4810.69 -205.549 -107.913 -196.562 -5032.33 75.6164 -82.9043 64.6528 -4447.85 ENERGY: 323 2182.2918 3642.4832 6003.9767 16.7205 -81506.4296 -598.0417 0.0000 0.0000 0.0000 -70258.9991 0.0000 -70258.9991 -70258.9991 0.0000 -4759.0913 -4763.6242 329585.6008 -4759.0913 -4763.6242 PRESSURE: 324 -4728.89 -205.634 -81.985 -205.634 -4919.9 73.8679 -81.985 73.8679 -4373.59 GPRESSURE: 324 -4806.09 -201.104 -103.907 -186.283 -5022.66 67.9147 -78.0351 55.325 -4460.56 ENERGY: 324 2190.3212 3638.7700 6003.7880 16.0588 -81513.7755 -603.9633 0.0000 0.0000 0.0000 -70268.8008 0.0000 -70268.8008 -70268.8008 0.0000 -4674.1267 -4763.1070 329585.6008 -4674.1267 -4763.1070 PRESSURE: 325 -4594.32 -190.715 -56.7921 -190.715 -4728.96 75.0952 -56.7921 75.0952 -4272.72 GPRESSURE: 325 -4811.7 -195.92 -92.4153 -169.759 -5009.07 52.0231 -65.7912 35.8152 -4493.39 ENERGY: 325 2309.0652 3681.5933 6005.5820 18.7875 -81528.2818 -610.1410 0.0000 0.0000 0.0000 -70123.3949 0.0000 -70123.3949 -70123.3949 0.0000 -4532.0010 -4771.3874 329585.6008 -4532.0010 -4771.3874 LINE MINIMIZER BRACKET: DX 0.000645742 0.00129148 DU -9.80169 145.406 DUDX -58232 27954 196075 PRESSURE: 326 -4754.87 -208.368 -85.3041 -208.368 -4953.62 73.2984 -85.3041 73.2984 -4393.41 GPRESSURE: 326 -4807.03 -202.425 -105.327 -189.469 -5025.6 70.4104 -79.6892 58.3651 -4456.18 ENERGY: 326 2183.9088 3638.1558 6003.7615 16.1148 -81511.3883 -602.2627 0.0000 0.0000 0.0000 -70271.7102 0.0000 -70271.7102 -70271.7102 0.0000 -4700.6334 -4762.9346 329585.6008 -4700.6334 -4762.9346 LINE MINIMIZER BRACKET: DX 0.000436493 0.000209249 DU -12.711 2.90935 DUDX -58232 162.051 27954 PRESSURE: 327 -4760.44 -208.951 -85.9728 -208.951 -4960.75 73.1539 -85.9728 73.1539 -4397.68 GPRESSURE: 327 -4807.3 -202.718 -105.612 -190.153 -5026.23 70.915 -80.0282 58.9828 -4455.3 ENERGY: 327 2183.0297 3638.2480 6003.7664 16.1452 -81510.8942 -601.8820 0.0000 0.0000 0.0000 -70271.5868 0.0000 -70271.5868 -70271.5868 0.0000 -4706.2906 -4762.9438 329585.6008 -4706.2906 -4762.9438 LINE MINIMIZER BRACKET: DX 4.36493e-05 0.000209249 DU -0.123311 2.90935 DUDX -5652.4 162.051 27954 PRESSURE: 328 -4755.43 -208.423 -85.3739 -208.423 -4954.32 73.2832 -85.3739 73.2832 -4393.83 GPRESSURE: 328 -4807.06 -202.45 -105.358 -189.533 -5025.66 70.4595 -79.7256 58.4258 -4456.08 ENERGY: 328 2183.8137 3638.1616 6003.7619 16.1175 -81511.3360 -602.2250 0.0000 0.0000 0.0000 -70271.7064 0.0000 -70271.7064 -70271.7064 0.0000 -4701.1939 -4762.9316 329585.6008 -4701.1939 -4762.9316 LINE MINIMIZER BRACKET: DX 4.36493e-06 0.000209249 DU -0.00373381 2.90935 DUDX -419.109 162.051 27954 PRESSURE: 329 -4754.93 -208.374 -85.3108 -208.374 -4953.69 73.2971 -85.3108 73.2971 -4393.45 GPRESSURE: 329 -4807.03 -202.428 -105.33 -189.475 -5025.6 70.4155 -79.6926 58.3714 -4456.17 ENERGY: 329 2183.8992 3638.1563 6003.7616 16.1150 -81511.3833 -602.2589 0.0000 0.0000 0.0000 -70271.7102 0.0000 -70271.7102 -70271.7102 0.0000 -4700.6898 -4762.9347 329585.6008 -4700.6898 -4762.9347 LINE MINIMIZER BRACKET: DX 3.92843e-06 4.36493e-07 DU -0.00374531 1.14965e-05 DUDX -419.109 103.935 162.051 LINE MINIMIZER REDUCING GRADIENT FROM 137572 TO 137.572 PRESSURE: 330 -4728.41 -209.702 -90.5594 -209.702 -4943.81 74.2427 -90.5594 74.2427 -4398.53 GPRESSURE: 330 -4780.1 -208.851 -106.138 -189.465 -5017.73 73.8515 -83.9828 62.0195 -4448.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 2177.2862 3629.6429 6002.5265 15.7432 -81543.9848 -607.5781 0.0000 0.0000 0.0000 -70326.3641 0.0000 -70326.3641 -70326.3641 0.0000 -4690.2491 -4748.7012 329585.6008 -4690.2491 -4748.7012 PRESSURE: 331 -4708.57 -210.888 -95.5452 -210.888 -4939.38 75.7692 -95.5452 75.7692 -4408.21 GPRESSURE: 331 -4755.38 -215.243 -106.913 -189.511 -5011.36 78.1203 -88.3833 66.2806 -4440.93 ENERGY: 331 2185.1702 3630.8877 6001.7248 15.7034 -81576.5915 -611.5060 0.0000 0.0000 0.0000 -70354.6112 0.0000 -70354.6112 -70354.6112 0.0000 -4685.3835 -4735.8918 329585.6008 -4685.3835 -4735.8918 PRESSURE: 332 -4689.35 -213.398 -104.938 -213.398 -4947.34 80.755 -104.938 80.755 -4441.46 GPRESSURE: 332 -4713.16 -228.535 -108.596 -190.193 -5003.59 89.1196 -97.4297 76.6721 -4428.17 ENERGY: 332 2244.3926 3662.8157 6001.3713 16.6455 -81641.9951 -615.3437 0.0000 0.0000 0.0000 -70332.1138 0.0000 -70332.1138 -70332.1138 0.0000 -4692.7138 -4714.9735 329585.6008 -4692.7138 -4714.9735 LINE MINIMIZER BRACKET: DX 0.000493235 0.00098647 DU -28.2471 22.4975 DUDX -84057.3 -30586.3 76329.5 PRESSURE: 333 -4700.29 -211.633 -98.3232 -211.633 -4939.36 76.9288 -98.3232 76.9288 -4415.89 GPRESSURE: 333 -4742.31 -219.018 -107.385 -189.677 -5008.46 80.9402 -90.9612 69.0038 -4437.05 ENERGY: 333 2196.2080 3636.0180 6001.4572 15.8327 -81595.3202 -613.1466 0.0000 0.0000 0.0000 -70358.9510 0.0000 -70358.9510 -70358.9510 0.0000 -4685.1776 -4729.2767 329585.6008 -4685.1776 -4729.2767 LINE MINIMIZER BRACKET: DX 0.000282554 0.000703916 DU -4.33975 26.8372 DUDX -30586.3 32.8665 76329.5 LINE MINIMIZER REDUCING GRADIENT FROM 141702 TO 141.702 PRESSURE: 334 -4726.87 -203.966 -99.9648 -203.966 -4941.2 65.9484 -99.9648 65.9484 -4439.62 GPRESSURE: 334 -4760.82 -219.361 -105.049 -184.715 -4994.97 71.2118 -92.7313 63.4102 -4445.45 ENERGY: 334 2188.4673 3633.9913 5999.8397 15.6390 -81629.4995 -616.1103 0.0000 0.0000 0.0000 -70407.6725 0.0000 -70407.6725 -70407.6725 0.0000 -4702.5609 -4733.7452 329585.6008 -4702.5609 -4733.7452 PRESSURE: 335 -4758.93 -195.301 -102.026 -195.301 -4948.62 56.1517 -102.026 56.1517 -4469.99 GPRESSURE: 335 -4780.13 -218.772 -103.347 -178.775 -4982.9 62.6064 -95.077 58.8679 -4456.6 ENERGY: 335 2196.9921 3639.7222 5998.5131 15.6810 -81663.6692 -617.8213 0.0000 0.0000 0.0000 -70430.5820 0.0000 -70430.5820 -70430.5820 0.0000 -4725.8475 -4739.8731 329585.6008 -4725.8475 -4739.8731 PRESSURE: 336 -4839.8 -175.189 -107.19 -175.189 -4981.22 40.14 -107.19 40.14 -4550.74 GPRESSURE: 336 -4821.46 -215.026 -101.682 -164.158 -4963.96 48.8389 -101.225 52.9587 -4487.21 ENERGY: 336 2262.6238 3674.4831 5996.7555 16.4188 -81732.3986 -617.4681 0.0000 0.0000 0.0000 -70399.5856 0.0000 -70399.5856 -70399.5856 0.0000 -4790.5867 -4757.5451 329585.6008 -4790.5867 -4757.5451 LINE MINIMIZER BRACKET: DX 0.000434667 0.000869334 DU -22.9096 30.9964 DUDX -82410.3 -23244.6 94753.3 PRESSURE: 337 -4773.12 -191.621 -102.926 -191.621 -4953.27 52.6008 -102.926 52.6008 -4483.8 GPRESSURE: 337 -4787.99 -218.296 -102.823 -176.176 -4978.71 59.5125 -96.1273 57.3527 -4461.75 ENERGY: 337 2204.8203 3644.1207 5998.0713 15.7594 -81677.2091 -618.1516 0.0000 0.0000 0.0000 -70432.5890 0.0000 -70432.5890 -70432.5890 0.0000 -4736.7280 -4742.8165 329585.6008 -4736.7280 -4742.8165 LINE MINIMIZER BRACKET: DX 0.00017154 0.000697794 DU -2.00693 33.0033 DUDX -23244.6 73.1959 94753.3 LINE MINIMIZER REDUCING GRADIENT FROM 136267 TO 136.267 PRESSURE: 338 -4774.96 -197.323 -95.4438 -197.323 -4961.12 55.9372 -95.4438 55.9372 -4483.84 GPRESSURE: 338 -4806.44 -229.299 -98.2028 -182.007 -4999.21 57.5461 -94.2888 59.4815 -4479.9 ENERGY: 338 2189.8525 3635.4356 5996.3936 16.4514 -81696.1256 -620.0653 0.0000 0.0000 0.0000 -70478.0579 0.0000 -70478.0579 -70478.0579 0.0000 -4739.9740 -4761.8485 329585.6008 -4739.9740 -4761.8485 PRESSURE: 339 -4782.57 -203.504 -87.5746 -203.504 -4973.61 59.1408 -87.5746 59.1408 -4489.18 GPRESSURE: 339 -4826.49 -240.695 -93.1787 -188.272 -5020.29 55.5152 -91.9122 61.5495 -4499.45 ENERGY: 339 2187.2088 3632.9539 5994.9658 17.8234 -81715.0710 -620.7198 0.0000 0.0000 0.0000 -70502.8390 0.0000 -70502.8390 -70502.8390 0.0000 -4748.4549 -4782.0797 329585.6008 -4748.4549 -4782.0797 PRESSURE: 340 -4814.64 -217.017 -70.6478 -217.017 -5012.74 64.7121 -70.6478 64.7121 -4515.64 GPRESSURE: 340 -4871.06 -264.519 -81.9139 -201.855 -5064.48 50.9032 -85.4591 65.1209 -4542.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 2219.1863 3646.7180 5992.9101 22.5947 -81752.9704 -618.1972 0.0000 0.0000 0.0000 -70489.7585 0.0000 -70489.7585 -70489.7585 0.0000 -4781.0068 -4826.0271 329585.6008 -4781.0068 -4826.0271 LINE MINIMIZER BRACKET: DX 0.000408597 0.000817194 DU -24.7812 13.0805 DUDX -85842.9 -35111.5 67265.2 PRESSURE: 341 -4790.97 -208.007 -81.9639 -208.007 -4984.89 61.1452 -81.9639 61.1452 -4495.88 GPRESSURE: 341 -4841.04 -248.757 -89.515 -192.814 -5035.14 53.9776 -89.9803 62.8216 -4513.65 ENERGY: 341 2192.5692 3634.8585 5994.1377 19.1595 -81728.0485 -620.4342 0.0000 0.0000 0.0000 -70507.7578 0.0000 -70507.7578 -70507.7578 0.0000 -4757.2493 -4796.6094 329585.6008 -4757.2493 -4796.6094 LINE MINIMIZER BRACKET: DX 0.000280653 0.000536541 DU -4.91871 17.9992 DUDX -35111.5 -87.323 67265.2 LINE MINIMIZER REDUCING GRADIENT FROM 128984 TO 128.984 PRESSURE: 342 -4806.34 -202.3 -88.0053 -202.3 -5002.79 54.1266 -88.0053 54.1266 -4485.82 GPRESSURE: 342 -4856.48 -242.248 -93.2277 -185.165 -5055.37 46.8483 -93.629 54.5153 -4514.1 ENERGY: 342 2180.8912 3621.3003 5993.0551 20.2561 -81745.4408 -619.9847 0.0000 0.0000 0.0000 -70549.9229 0.0000 -70549.9229 -70549.9229 0.0000 -4764.9799 -4808.6510 329585.6008 -4764.9799 -4808.6510 PRESSURE: 343 -4825.75 -196.477 -93.3247 -196.477 -5025.22 46.9789 -93.3247 46.9789 -4481.03 GPRESSURE: 343 -4871.95 -235.606 -96.4407 -177.454 -5076.17 39.5772 -96.849 46.1037 -4515.8 ENERGY: 343 2178.7482 3612.3819 5992.1198 21.5295 -81762.8696 -618.5106 0.0000 0.0000 0.0000 -70576.6009 0.0000 -70576.6009 -70576.6009 0.0000 -4777.3299 -4821.3082 329585.6008 -4777.3299 -4821.3082 PRESSURE: 344 -4876.98 -184.371 -101.534 -184.371 -5083.58 32.4778 -101.534 32.4778 -4487.57 GPRESSURE: 344 -4903.22 -221.861 -101.175 -161.736 -5119.37 24.8585 -101.805 29.2099 -4523.19 ENERGY: 344 2203.2901 3608.2393 5990.6866 24.5752 -81797.9491 -612.4939 0.0000 0.0000 0.0000 -70583.6517 0.0000 -70583.6517 -70583.6517 0.0000 -4816.0405 -4848.5922 329585.6008 -4816.0405 -4848.5922 PRESSURE: 345 -5029.33 -158.38 -107.982 -158.38 -5252.52 2.18179 -107.982 2.18179 -4566.18 GPRESSURE: 345 -4967.14 -192.593 -103.976 -129.339 -5210.83 -5.15817 -105.983 -5.09266 -4554.14 ENERGY: 345 2369.5609 3653.0854 5989.5856 32.4976 -81868.8418 -588.0337 0.0000 0.0000 0.0000 -70412.1460 0.0000 -70412.1460 -70412.1460 0.0000 -4949.3426 -4910.7027 329585.6008 -4949.3426 -4910.7027 LINE MINIMIZER BRACKET: DX 0.000773446 0.00154689 DU -7.05083 171.506 DUDX -49034.1 30832.6 191157 PRESSURE: 346 -4855.2 -189.137 -98.7259 -189.137 -5058.96 38.1322 -98.7259 38.1322 -4482.55 GPRESSURE: 346 -4891.05 -227.262 -99.5866 -167.868 -5102.48 30.5847 -100.1 35.7649 -4519.78 ENERGY: 346 2189.2437 3607.6949 5991.1708 23.3236 -81784.3935 -615.3010 0.0000 0.0000 0.0000 -70588.2617 0.0000 -70588.2617 -70588.2617 0.0000 -4798.9066 -4837.7708 329585.6008 -4798.9066 -4837.7708 LINE MINIMIZER BRACKET: DX 0.000474971 0.000298474 DU -11.6608 4.61 DUDX -49034.1 9.90493 30832.6 LINE MINIMIZER REDUCING GRADIENT FROM 133535 TO 133.535 PRESSURE: 347 -4967.71 -205.917 -110.395 -205.917 -5125.9 36.2851 -110.395 36.2851 -4571.3 GPRESSURE: 347 -4921.23 -238.808 -100.885 -184.683 -5095.12 38.8435 -110.909 44.7705 -4557.58 ENERGY: 347 2193.1401 3594.9443 5989.1275 22.7600 -81845.1612 -607.9576 0.0000 0.0000 0.0000 -70653.1468 0.0000 -70653.1468 -70653.1468 0.0000 -4888.3010 -4857.9755 329585.6008 -4888.3010 -4857.9755 PRESSURE: 348 -5098.42 -221.568 -122.825 -221.568 -5210.53 35.771 -122.825 35.771 -4678.75 GPRESSURE: 348 -4952.71 -249.403 -103.281 -200.606 -5088.86 49.3275 -123.038 55.9051 -4598.89 ENERGY: 348 2234.9901 3598.5103 5987.6698 22.4467 -81906.1799 -596.1707 0.0000 0.0000 0.0000 -70658.7336 0.0000 -70658.7336 -70658.7336 0.0000 -4995.8994 -4880.1535 329585.6008 -4995.8994 -4880.1535 PRESSURE: 349 -5414.74 -249.106 -150.335 -249.106 -5432.9 38.6802 -150.335 38.6802 -4949.45 GPRESSURE: 349 -5020.12 -267.894 -111.97 -230.022 -5079.6 77.271 -151.841 84.5094 -4691.22 ENERGY: 349 2433.0565 3654.5293 5986.4905 22.6411 -82029.0614 -559.0587 0.0000 0.0000 0.0000 -70491.4027 0.0000 -70491.4027 -70491.4027 0.0000 -5265.6958 -4930.3141 329585.6008 -5265.6958 -4930.3141 LINE MINIMIZER BRACKET: DX 0.000707603 0.00141521 DU -5.5868 167.331 DUDX -49824.6 34013.6 202749 PRESSURE: 350 -5043.21 -215.366 -117.636 -215.366 -5174.05 35.7963 -117.636 35.7963 -4632.87 GPRESSURE: 350 -4939.79 -245.227 -102.124 -194.255 -5091.27 44.7776 -117.898 51.1072 -4581.69 TIMING: 350 CPU: 3.95674, 0.00977648/step Wall: 3.95674, 0.00977648/step, 0.00991226 hours remaining, 3531.839844 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 2213.4259 3595.0963 5988.1910 22.5428 -81881.3890 -601.4901 0.0000 0.0000 0.0000 -70663.6232 0.0000 -70663.6232 -70663.6232 0.0000 -4950.0416 -4870.9182 329585.6008 -4950.0416 -4870.9182 LINE MINIMIZER BRACKET: DX 0.000420455 0.000287147 DU -10.4764 4.88959 DUDX -49824.6 -34.605 34013.6 LINE MINIMIZER REDUCING GRADIENT FROM 125871 TO 125.871 PRESSURE: 351 -5106.4 -217.122 -95.9789 -217.122 -5237.57 32.9888 -95.9789 32.9888 -4677.27 GPRESSURE: 351 -4954.42 -243.876 -81.9405 -198.336 -5104.25 48.5833 -96.8976 56.2173 -4584.08 ENERGY: 351 2217.7635 3583.4570 5986.5707 19.3858 -81940.7089 -588.7535 0.0000 0.0000 0.0000 -70722.2854 0.0000 -70722.2854 -70722.2854 0.0000 -5007.0804 -4880.9158 329585.6008 -5007.0804 -4880.9158 PRESSURE: 352 -5188.26 -218.865 -74.0235 -218.865 -5318.49 32.4245 -74.0235 32.4245 -4738.62 GPRESSURE: 352 -4971.69 -242.624 -62.1969 -202.607 -5119.1 55.2365 -76.2798 64.1814 -4588.9 ENERGY: 352 2258.5519 3585.9060 5985.4532 17.3142 -82000.3457 -571.6711 0.0000 0.0000 0.0000 -70724.7915 0.0000 -70724.7915 -70724.7915 0.0000 -5081.7892 -4893.2290 329585.6008 -5081.7892 -4893.2290 PRESSURE: 353 -5405.08 -222.716 -30.5715 -222.716 -5533.48 38.7928 -30.5715 38.7928 -4911.68 GPRESSURE: 353 -5011.63 -240.931 -25.7164 -212.715 -5155.06 78.0172 -38.221 89.5544 -4604.64 ENERGY: 353 2450.2786 3633.3069 5984.7156 16.8635 -82120.3701 -523.7393 0.0000 0.0000 0.0000 -70558.9448 0.0000 -70558.9448 -70558.9448 0.0000 -5283.4130 -4923.7753 329585.6008 -5283.4130 -4923.7753 LINE MINIMIZER BRACKET: DX 0.000689362 0.00137872 DU -2.50611 165.847 DUDX -44519.8 37374.4 204151 PRESSURE: 354 -5148.73 -218.042 -84.0493 -218.042 -5279.36 32.4161 -84.0493 32.4161 -4708.51 GPRESSURE: 354 -4963.57 -243.153 -71.1171 -200.601 -5112.01 51.8583 -85.5975 60.2131 -4586.37 ENERGY: 354 2235.4356 3583.0388 5985.9005 18.1172 -81973.1103 -580.0006 0.0000 0.0000 0.0000 -70730.6188 0.0000 -70730.6188 -70730.6188 0.0000 -5045.5351 -4887.3163 329585.6008 -5045.5351 -4887.3163 LINE MINIMIZER BRACKET: DX 0.000375236 0.000314126 DU -8.33335 5.82724 DUDX -44519.8 -32.618 37374.4 LINE MINIMIZER REDUCING GRADIENT FROM 99965.6 TO 99.9656 PRESSURE: 355 -5084.71 -229.955 -94.1458 -229.955 -5209.62 35.0013 -94.1458 35.0013 -4647.27 GPRESSURE: 355 -4960.56 -253.097 -92.2986 -214.655 -5097.12 47.0869 -100.116 54.8779 -4563.88 ENERGY: 355 2219.4858 3567.5273 5984.5819 15.9375 -82003.4380 -567.5422 0.0000 0.0000 0.0000 -70783.4477 0.0000 -70783.4477 -70783.4477 0.0000 -4980.5358 -4873.8547 329585.6008 -4980.5358 -4873.8547 PRESSURE: 356 -5034.58 -241.284 -102.688 -241.284 -5152.95 37.6302 -102.688 37.6302 -4599.08 GPRESSURE: 356 -4959.33 -262.359 -112.661 -227.982 -5083.9 42.2099 -113.608 49.6196 -4543.21 ENERGY: 356 2226.2725 3562.9669 5983.5096 15.7335 -82033.7578 -552.2950 0.0000 0.0000 0.0000 -70797.5703 0.0000 -70797.5703 -70797.5703 0.0000 -4928.8738 -4862.1460 329585.6008 -4928.8738 -4862.1460 PRESSURE: 357 -4975.75 -261.071 -116.065 -261.071 -5080.76 43.469 -116.065 43.469 -4542.6 GPRESSURE: 357 -4961.81 -277.848 -152.243 -251.457 -5064.57 32.7328 -138.78 39.745 -4507.65 ENERGY: 357 2309.7369 3586.5452 5982.1173 21.2449 -82094.9102 -513.5143 0.0000 0.0000 0.0000 -70708.7802 0.0000 -70708.7802 -70708.7802 0.0000 -4866.3726 -4844.6762 329585.6008 -4866.3726 -4844.6762 LINE MINIMIZER BRACKET: DX 0.000719519 0.00143904 DU -14.1226 88.7902 DUDX -46500.6 7279.5 116718 PRESSURE: 358 -5040.54 -239.803 -101.618 -239.803 -5159.86 37.2728 -101.618 37.2728 -4604.83 GPRESSURE: 358 -4959.38 -261.163 -109.944 -226.239 -5085.59 42.8764 -111.832 50.3285 -4545.89 ENERGY: 358 2224.0124 3562.9453 5983.6407 15.6438 -82029.6528 -554.5191 0.0000 0.0000 0.0000 -70797.9296 0.0000 -70797.9296 -70797.9296 0.0000 -4935.0752 -4863.6217 329585.6008 -4935.0752 -4863.6217 LINE MINIMIZER BRACKET: DX 0.00062219 9.73292e-05 DU -14.4819 0.359293 DUDX -46500.6 -24.1692 7279.5 LINE MINIMIZER REDUCING GRADIENT FROM 109233 TO 109.233 PRESSURE: 359 -4953.45 -221.237 -96.2763 -221.237 -5088.77 37.2236 -96.2763 37.2236 -4591.13 GPRESSURE: 359 -4927.81 -238.251 -100.042 -210.741 -5066.28 38.3625 -102.266 44.0821 -4564.48 ENERGY: 359 2210.6437 3559.5372 5981.1958 16.0032 -82073.4205 -538.2241 0.0000 0.0000 0.0000 -70844.2647 0.0000 -70844.2647 -70844.2647 0.0000 -4877.7839 -4852.8566 329585.6008 -4877.7839 -4852.8566 PRESSURE: 360 -4883.76 -202.024 -88.9866 -202.024 -5030.54 36.525 -88.9866 36.525 -4591.04 GPRESSURE: 360 -4902.13 -214.858 -88.6619 -194.84 -5048.2 33.5796 -91.192 37.7032 -4586.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 2228.8103 3567.7091 5979.1789 17.1782 -82117.4826 -519.4653 0.0000 0.0000 0.0000 -70844.0714 0.0000 -70844.0714 -70844.0714 0.0000 -4835.1119 -4845.5291 329585.6008 -4835.1119 -4845.5291 LINE MINIMIZER BRACKET: DX 0.000638029 0.000638029 DU -46.3351 0.193252 DUDX -109233 -36078.3 36799.5 PRESSURE: 361 -4916.85 -211.74 -92.9334 -211.74 -5058.37 36.9476 -92.9334 36.9476 -4589.42 GPRESSURE: 361 -4914.47 -226.659 -94.6092 -202.858 -5057.24 36.0126 -96.9882 40.9294 -4574.91 ENERGY: 361 2215.7233 3562.1355 5980.1429 16.4868 -82095.2992 -529.2313 0.0000 0.0000 0.0000 -70850.0419 0.0000 -70850.0419 -70850.0419 0.0000 -4854.8795 -4848.8765 329585.6008 -4854.8795 -4848.8765 LINE MINIMIZER BRACKET: DX 0.000316359 0.000321671 DU -5.77726 5.97051 DUDX -36078.3 84.5038 36799.5 LINE MINIMIZER REDUCING GRADIENT FROM 110403 TO 110.403 PRESSURE: 362 -4911.21 -221.452 -97.7129 -221.452 -5052 38.2225 -97.7129 38.2225 -4586.74 GPRESSURE: 362 -4917.83 -234.078 -94.5982 -213.526 -5058.13 37.2131 -96.2084 41.1815 -4574.67 ENERGY: 362 2211.5736 3562.6102 5978.5309 16.3307 -82127.8012 -520.1403 0.0000 0.0000 0.0000 -70878.8962 0.0000 -70878.8962 -70878.8962 0.0000 -4849.9821 -4850.2079 329585.6008 -4849.9821 -4850.2079 PRESSURE: 363 -4909.08 -230.82 -102.628 -230.82 -5049 39.3267 -102.628 39.3267 -4587.68 GPRESSURE: 363 -4921.94 -241.177 -94.6813 -223.875 -5059.44 38.3502 -95.5745 41.3857 -4575.15 ENERGY: 363 2213.6626 3565.6474 5977.0901 16.3729 -82160.4677 -510.4870 0.0000 0.0000 0.0000 -70898.1816 0.0000 -70898.1816 -70898.1816 0.0000 -4848.5837 -4852.1778 329585.6008 -4848.5837 -4852.1778 PRESSURE: 364 -4915.36 -248.672 -112.421 -248.672 -5052.53 41.1039 -112.421 41.1039 -4599.95 GPRESSURE: 364 -4932.5 -254.585 -94.6945 -243.768 -5062.77 40.4687 -94.288 41.7106 -4577.84 ENERGY: 364 2236.5309 3579.4139 5974.7272 17.0240 -82226.0144 -489.4898 0.0000 0.0000 0.0000 -70907.8083 0.0000 -70907.8083 -70907.8083 0.0000 -4855.9496 -4857.7036 329585.6008 -4855.9496 -4857.7036 PRESSURE: 365 -4969.46 -280.304 -132.52 -280.304 -5098.18 43.625 -132.52 43.625 -4666.87 GPRESSURE: 365 -4962.4 -277.648 -94.9611 -279.828 -5072.66 44.7412 -92.485 42.5722 -4590.81 ENERGY: 365 2356.9533 3637.7130 5972.0831 20.4196 -82358.1602 -440.6626 0.0000 0.0000 0.0000 -70811.6537 0.0000 -70811.6537 -70811.6537 0.0000 -4911.5032 -4875.2917 329585.6008 -4911.5032 -4875.2917 LINE MINIMIZER BRACKET: DX 0.000611002 0.001222 DU -9.62666 96.1546 DUDX -47282.8 15707.3 141522 PRESSURE: 366 -4912.57 -244.32 -109.914 -244.32 -5050.51 40.6771 -109.914 40.6771 -4595.63 GPRESSURE: 366 -4929.67 -251.333 -94.6397 -238.897 -5061.91 39.919 -94.5437 41.6023 -4577 ENERGY: 366 2228.4902 3575.0168 5975.2520 16.7928 -82209.6809 -494.9427 0.0000 0.0000 0.0000 -70909.0717 0.0000 -70909.0717 -70909.0717 0.0000 -4852.9064 -4856.1893 329585.6008 -4852.9064 -4856.1893 LINE MINIMIZER BRACKET: DX 0.000458486 0.000152516 DU -10.89 1.26335 DUDX -47282.8 -7.03809 15707.3 LINE MINIMIZER REDUCING GRADIENT FROM 102428 TO 102.428 PRESSURE: 367 -4928.95 -237.039 -97.4559 -237.039 -5053.26 33.9005 -97.4559 33.9005 -4601.49 GPRESSURE: 367 -4947.61 -241.71 -90.64 -232.23 -5064.48 27.7782 -83.4177 28.7533 -4576.06 ENERGY: 367 2223.7607 3576.3335 5972.9675 16.4000 -82269.7770 -475.9721 0.0000 0.0000 0.0000 -70956.2874 0.0000 -70956.2874 -70956.2874 0.0000 -4861.2369 -4862.7171 329585.6008 -4861.2369 -4862.7171 PRESSURE: 368 -4959.19 -229.916 -82.9942 -229.916 -5067.04 27.4054 -82.9942 27.4054 -4617.98 GPRESSURE: 368 -4968.73 -232.496 -85.3885 -225.852 -5067.71 15.4038 -71.1278 15.8755 -4576.07 ENERGY: 368 2237.2622 3586.1589 5971.0959 17.2292 -82330.2198 -454.9272 0.0000 0.0000 0.0000 -70973.4009 0.0000 -70973.4009 -70973.4009 0.0000 -4881.4031 -4870.8356 329585.6008 -4881.4031 -4870.8356 PRESSURE: 369 -5061.45 -216.12 -47.4531 -216.12 -5126.94 15.0435 -47.4531 15.0435 -4683.08 GPRESSURE: 369 -5020.82 -215.343 -70.5655 -213.955 -5075.19 -10.3931 -42.3299 -10.2436 -4578.88 ENERGY: 369 2320.7090 3631.1838 5968.6633 22.7160 -82452.2005 -406.3150 0.0000 0.0000 0.0000 -70915.2433 0.0000 -70915.2433 -70915.2433 0.0000 -4957.1590 -4891.6319 329585.6008 -4957.1590 -4891.6319 LINE MINIMIZER BRACKET: DX 0.00060675 0.0012135 DU -17.1135 58.1576 DUDX -53236.3 -3271.08 99498.6 PRESSURE: 370 -4966.87 -228.458 -79.8473 -228.458 -5071.06 26.1056 -79.8473 26.1056 -4622.58 GPRESSURE: 370 -4973.31 -230.651 -84.1751 -224.561 -5068.38 12.8648 -68.5118 13.2609 -4576.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 2242.1875 3589.1402 5970.7727 17.5459 -82342.3327 -450.4638 0.0000 0.0000 0.0000 -70973.1502 0.0000 -70973.1502 -70973.1502 0.0000 -4886.8339 -4872.6258 329585.6008 -4886.8339 -4872.6258 LINE MINIMIZER BRACKET: DX 0.00060675 0.00012135 DU -17.1135 0.250664 DUDX -53236.3 -3271.08 6827.62 PRESSURE: 371 -4961.47 -229.488 -82.0361 -229.488 -5068.23 27.012 -82.0361 27.012 -4619.33 GPRESSURE: 371 -4970.11 -231.95 -85.0201 -225.475 -5067.92 14.6346 -70.3294 15.0799 -4576.09 ENERGY: 371 2238.6922 3587.0366 5970.9950 17.3208 -82333.9254 -453.5684 0.0000 0.0000 0.0000 -70973.4492 0.0000 -70973.4492 -70973.4492 0.0000 -4883.0113 -4871.3729 329585.6008 -4883.0113 -4871.3729 LINE MINIMIZER BRACKET: DX 3.71901e-05 8.41598e-05 DU -0.0483146 0.298978 DUDX -3271.08 -179.99 6827.62 PRESSURE: 372 -4962 -229.369 -81.8129 -229.369 -5068.51 26.9298 -81.8129 26.9298 -4619.64 GPRESSURE: 372 -4970.43 -231.804 -84.9306 -225.367 -5067.97 14.4655 -70.1424 14.9076 -4576.09 ENERGY: 372 2239.0255 3587.2397 5970.9724 17.3423 -82334.7663 -453.2598 0.0000 0.0000 0.0000 -70973.4463 0.0000 -70973.4463 -70973.4463 0.0000 -4883.3838 -4871.4977 329585.6008 -4883.3838 -4871.4977 LINE MINIMIZER BRACKET: DX 3.71901e-05 8.41598e-06 DU -0.0483146 0.00289704 DUDX -3271.08 -179.99 519.942 PRESSURE: 373 -4961.57 -229.467 -81.9975 -229.467 -5068.29 26.9883 -81.9975 26.9883 -4619.39 GPRESSURE: 373 -4970.17 -231.924 -85.0045 -225.456 -5067.94 14.5961 -70.2971 15.0408 -4576.09 ENERGY: 373 2238.7492 3587.0714 5970.9911 17.3245 -82334.0752 -453.5155 0.0000 0.0000 0.0000 -70973.4546 0.0000 -70973.4546 -70973.4546 0.0000 -4883.0814 -4871.4006 329585.6008 -4883.0814 -4871.4006 LINE MINIMIZER BRACKET: DX 1.4448e-06 6.97118e-06 DU -0.00536855 0.00826559 DUDX -179.99 -59.8698 519.942 LINE MINIMIZER REDUCING GRADIENT FROM 88179.1 TO 88.1791 PRESSURE: 374 -4942.41 -235.114 -80.5791 -235.114 -5036.39 21.3071 -80.5791 21.3071 -4616.01 GPRESSURE: 374 -4971.12 -240.832 -88.5848 -234.571 -5058.45 11.3394 -75.6813 12.6479 -4604.04 ENERGY: 374 2222.4235 3583.5823 5968.8229 17.2714 -82369.3147 -437.5814 0.0000 0.0000 0.0000 -71014.7961 0.0000 -71014.7961 -71014.7961 0.0000 -4864.9377 -4877.8705 329585.6008 -4864.9377 -4877.8705 PRESSURE: 375 -4932.08 -240.884 -79.2242 -240.884 -5015.03 16.9087 -79.2242 16.9087 -4623.55 GPRESSURE: 375 -4972.14 -250.11 -92.3732 -243.98 -5050.99 9.46455 -81.2751 11.6925 -4635.39 ENERGY: 375 2221.9062 3588.1658 5966.8764 17.9325 -82404.9901 -419.9694 0.0000 0.0000 0.0000 -71030.0786 0.0000 -71030.0786 -71030.0786 0.0000 -4856.8881 -4886.1750 329585.6008 -4856.8881 -4886.1750 PRESSURE: 376 -4938.67 -253.232 -76.1156 -253.232 -5002.9 11.7577 -76.1156 11.7577 -4671.59 GPRESSURE: 376 -4975.01 -270.213 -99.8865 -264.061 -5040.95 9.62999 -92.3655 13.8869 -4708.51 ENERGY: 376 2267.1140 3621.3957 5963.7454 21.1415 -82477.7746 -379.6271 0.0000 0.0000 0.0000 -70984.0051 0.0000 -70984.0051 -70984.0051 0.0000 -4871.0535 -4908.1580 329585.6008 -4871.0535 -4908.1580 LINE MINIMIZER BRACKET: DX 0.000619476 0.00123895 DU -15.2825 46.0735 DUDX -45735.3 -3961.32 78121.9 PRESSURE: 377 -4931.15 -242.036 -78.9701 -242.036 -5012 16.1913 -78.9701 16.1913 -4626.43 GPRESSURE: 377 -4972.43 -251.995 -93.163 -245.879 -5049.72 9.26611 -82.4294 11.6811 -4642.13 ENERGY: 377 2223.6732 3590.0466 5966.5158 18.1441 -82412.2113 -416.2447 0.0000 0.0000 0.0000 -71030.0763 0.0000 -71030.0763 -71030.0763 0.0000 -4856.5261 -4888.0897 329585.6008 -4856.5261 -4888.0897 LINE MINIMIZER BRACKET: DX 0.000619476 0.000123895 DU -15.2825 0.00228052 DUDX -45735.3 -3961.32 4324.26 LINE MINIMIZER REDUCING GRADIENT FROM 104302 TO 104.302 PRESSURE: 378 -4961.47 -232.099 -59.5262 -232.099 -5048.2 16.9701 -59.5262 16.9701 -4625.12 GPRESSURE: 378 -4990.84 -240.987 -70.3986 -237.008 -5075.98 20.6781 -60.9495 20.9949 -4652.22 ENERGY: 378 2213.2193 3592.8536 5963.6061 19.3201 -82460.5389 -396.6300 0.0000 0.0000 0.0000 -71068.1697 0.0000 -71068.1697 -71068.1697 0.0000 -4878.2649 -4906.3487 329585.6008 -4878.2649 -4906.3487 PRESSURE: 379 -5004.53 -223.123 -38.2076 -223.123 -5093.92 18.1336 -38.2076 18.1336 -4637.26 GPRESSURE: 379 -5013.05 -230.965 -46.0081 -229.019 -5102.43 32.5931 -37.7862 30.9806 -4666.3 ENERGY: 379 2225.4983 3604.8385 5961.1247 21.9607 -82509.5111 -374.9542 0.0000 0.0000 0.0000 -71071.0431 0.0000 -71071.0431 -71071.0431 0.0000 -4911.9042 -4927.2574 329585.6008 -4911.9042 -4927.2574 PRESSURE: 380 -5128.96 -207.18 9.68032 -207.18 -5214.23 21.4019 9.68032 21.4019 -4700.35 GPRESSURE: 380 -5068.99 -213.175 7.20837 -214.77 -5156.13 57.569 13.5699 52.9149 -4704.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 2320.4335 3656.5323 5957.3898 31.6081 -82609.2031 -325.0789 0.0000 0.0000 0.0000 -70968.3183 0.0000 -70968.3183 -70968.3183 0.0000 -5014.5115 -4976.6950 329585.6008 -5014.5115 -4976.6950 LINE MINIMIZER BRACKET: DX 0.000531838 0.00106368 DU -2.87348 102.725 DUDX -38664 28290.2 165699 PRESSURE: 381 -4984.85 -226.812 -47.4037 -226.812 -5073.47 17.6147 -47.4037 17.6147 -4630.52 GPRESSURE: 381 -5003.2 -235.093 -56.4658 -232.302 -5091.21 27.5511 -47.7382 26.7227 -4659.89 ENERGY: 381 2217.5382 3598.6850 5962.1147 20.6742 -82488.8264 -384.3096 0.0000 0.0000 0.0000 -71074.1239 0.0000 -71074.1239 -71074.1239 0.0000 -4896.2790 -4918.1032 329585.6008 -4896.2790 -4918.1032 LINE MINIMIZER BRACKET: DX 0.000308561 0.000223277 DU -5.95424 3.08076 DUDX -38664 28.7793 28290.2 LINE MINIMIZER REDUCING GRADIENT FROM 94514.7 TO 94.5147 PRESSURE: 382 -5056.81 -225.678 -61.3069 -225.678 -5126.86 2.04497 -61.3069 2.04497 -4671.24 GPRESSURE: 382 -5033.09 -226.42 -63.5502 -222.401 -5103.3 19.3129 -53.181 17.3218 -4665.07 ENERGY: 382 2224.3368 3598.1494 5959.4326 19.7017 -82548.6935 -368.4101 0.0000 0.0000 0.0000 -71115.4831 0.0000 -71115.4831 -71115.4831 0.0000 -4951.6378 -4933.8208 329585.6008 -4951.6378 -4933.8208 PRESSURE: 383 -5138.55 -224.901 -74.7481 -224.901 -5189.57 -12.9828 -74.7481 -12.9828 -4720.87 GPRESSURE: 383 -5064.46 -218.371 -70.3109 -212.976 -5116.68 11.8045 -58.3452 8.65121 -4671.2 ENERGY: 383 2245.2906 3604.6647 5957.1029 19.3453 -82609.3735 -350.9346 0.0000 0.0000 0.0000 -71133.9046 0.0000 -71133.9046 -71133.9046 0.0000 -5016.3290 -4950.7818 329585.6008 -5016.3290 -4950.7818 PRESSURE: 384 -5330.68 -224.483 -99.7352 -224.483 -5341.73 -41.5083 -99.7352 -41.5083 -4846.26 GPRESSURE: 384 -5131.13 -204.168 -82.3888 -195.537 -5146.15 -1.23909 -67.2447 -6.70374 -4685.81 ENERGY: 384 2328.6213 3639.3518 5953.4739 20.4271 -82732.6033 -311.1820 0.0000 0.0000 0.0000 -71101.9113 0.0000 -71101.9113 -71101.9113 0.0000 -5172.8885 -4987.6961 329585.6008 -5172.8885 -4987.6961 LINE MINIMIZER BRACKET: DX 0.000559893 0.00111979 DU -18.4215 31.9933 DUDX -53218.7 -12187.8 69163.7 PRESSURE: 385 -5164.86 -224.735 -78.6586 -224.735 -5210.04 -17.4352 -78.6586 -17.4352 -4737.42 GPRESSURE: 385 -5074.12 -216.081 -72.2565 -210.244 -5120.85 9.62778 -59.8156 6.13187 -4673.19 ENERGY: 385 2254.2663 3608.0015 5956.4740 19.3563 -82627.6404 -345.4012 0.0000 0.0000 0.0000 -71134.9434 0.0000 -71134.9434 -71134.9434 0.0000 -5037.4390 -4956.0543 329585.6008 -5037.4390 -4956.0543 LINE MINIMIZER BRACKET: DX 0.000167421 0.000952365 DU -1.03888 33.0322 DUDX -12187.8 33.4524 69163.7 LINE MINIMIZER REDUCING GRADIENT FROM 96980.6 TO 96.9806 PRESSURE: 386 -5184.46 -231.073 -71.8373 -231.073 -5216.2 -5.24406 -71.8373 -5.24406 -4773.69 GPRESSURE: 386 -5087.52 -225.447 -67.2907 -214.794 -5115.95 14.084 -56.6545 14.3149 -4704.95 ENERGY: 386 2251.5002 3606.3467 5953.6011 17.9440 -82674.6838 -329.6712 0.0000 0.0000 0.0000 -71174.9631 0.0000 -71174.9631 -71174.9631 0.0000 -5058.1193 -4969.4748 329585.6008 -5058.1193 -4969.4748 PRESSURE: 387 -5212.52 -237.273 -64.7163 -237.273 -5231.23 7.6582 -64.7163 7.6582 -4820.31 GPRESSURE: 387 -5101.99 -234.725 -62.0754 -219.384 -5112.25 19.4615 -53.1996 23.4264 -4739.71 ENERGY: 387 2263.3483 3611.1517 5951.0574 17.0089 -82722.5570 -312.5640 0.0000 0.0000 0.0000 -71192.5546 0.0000 -71192.5546 -71192.5546 0.0000 -5088.0211 -4984.6505 329585.6008 -5088.0211 -4984.6505 PRESSURE: 388 -5293.83 -249.491 -49.7554 -249.491 -5286.72 35.1212 -49.7554 35.1212 -4944.99 GPRESSURE: 388 -5133.95 -253.316 -51.0664 -228.962 -5107.19 32.4545 -45.5684 43.8897 -4818.7 ENERGY: 388 2330.7408 3640.1949 5946.9712 17.0636 -82820.6797 -274.0435 0.0000 0.0000 0.0000 -71159.7527 0.0000 -71159.7527 -71159.7527 0.0000 -5175.1827 -5019.9473 329585.6008 -5175.1827 -5019.9473 LINE MINIMIZER BRACKET: DX 0.000528567 0.00105713 DU -17.5916 32.8019 DUDX -54562.4 -11895.4 74318.3 PRESSURE: 389 -5221.83 -239.008 -62.7088 -239.008 -5236.89 11.2831 -62.7088 11.2831 -4835.05 GPRESSURE: 389 -5106.23 -237.327 -60.6067 -220.701 -5111.34 21.0385 -52.2114 26.0408 -4749.87 ENERGY: 389 2269.2127 3613.6287 5950.4113 16.8500 -82735.9615 -307.5741 0.0000 0.0000 0.0000 -71193.4329 0.0000 -71193.4329 -71193.4329 0.0000 -5097.9236 -4989.1492 329585.6008 -5097.9236 -4989.1492 LINE MINIMIZER BRACKET: DX 0.000146478 0.000910656 DU -0.878289 33.6802 DUDX -11895.4 -22.3207 74318.3 LINE MINIMIZER REDUCING GRADIENT FROM 118795 TO 118.795 PRESSURE: 390 -5184.06 -220.27 -55.159 -220.27 -5198.02 10.0782 -55.159 10.0782 -4772.41 GPRESSURE: 390 -5092.92 -226.171 -57.5916 -208.82 -5095.74 12.5898 -53.2492 20.1852 -4716.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 2259.4424 3611.1146 5947.1441 15.8483 -82777.7068 -291.1146 0.0000 0.0000 0.0000 -71235.2719 0.0000 -71235.2719 -71235.2719 0.0000 -5051.4955 -4968.2328 329585.6008 -5051.4955 -4968.2328 PRESSURE: 391 -5157.03 -200.567 -46.6745 -200.567 -5168.2 8.29129 -46.6745 8.29129 -4721.48 GPRESSURE: 391 -5081.75 -214.357 -54.0247 -196.297 -5080.7 3.81304 -53.5959 13.9388 -4685.61 ENERGY: 391 2267.8611 3614.7215 5944.2455 16.2769 -82820.2560 -272.8511 0.0000 0.0000 0.0000 -71250.0021 0.0000 -71250.0021 -71250.0021 0.0000 -5015.5692 -4949.3533 329585.6008 -5015.5692 -4949.3533 PRESSURE: 392 -5135.39 -158.879 -26.584 -158.879 -5135.92 3.24012 -26.584 3.24012 -4655.35 GPRESSURE: 392 -5065.79 -189.326 -44.6997 -169.963 -5052.46 -14.4958 -52.0728 0.347975 -4635.7 ENERGY: 392 2339.2364 3639.9753 5939.5685 20.7489 -82908.0776 -230.9008 0.0000 0.0000 0.0000 -71199.4492 0.0000 -71199.4492 -71199.4492 0.0000 -4975.5568 -4917.9811 329585.6008 -4975.5568 -4917.9811 LINE MINIMIZER BRACKET: DX 0.000465992 0.000931985 DU -14.7302 50.5529 DUDX -60512.8 -2806.66 111070 PRESSURE: 393 -5152.9 -196.505 -44.837 -196.505 -5163.43 7.89224 -44.837 7.89224 -4712.76 GPRESSURE: 393 -5079.76 -211.909 -53.2127 -193.709 -5077.85 2.04677 -53.5571 12.6679 -4680.01 ENERGY: 393 2271.7261 3616.1702 5943.7115 16.5198 -82828.9047 -268.9832 0.0000 0.0000 0.0000 -71249.7603 0.0000 -71249.7603 -71249.7603 0.0000 -5009.6945 -4945.8730 329585.6008 -5009.6945 -4945.8730 LINE MINIMIZER BRACKET: DX 0.000465992 9.31985e-05 DU -14.7302 0.241823 DUDX -60512.8 -2806.66 8669.93 PRESSURE: 394 -5155.9 -199.519 -46.2087 -199.519 -5166.88 8.19588 -46.2087 8.19588 -4719.15 GPRESSURE: 394 -5081.21 -213.727 -53.8252 -195.632 -5079.91 3.36176 -53.5957 13.6154 -4684.13 ENERGY: 394 2268.7954 3615.0747 5944.1053 16.3352 -82822.4791 -271.8531 0.0000 0.0000 0.0000 -71250.0216 0.0000 -71250.0216 -71250.0216 0.0000 -5013.9780 -4948.4175 329585.6008 -5013.9780 -4948.4175 LINE MINIMIZER BRACKET: DX 2.42139e-05 6.89846e-05 DU -0.0195034 0.261327 DUDX -2806.66 177.238 8669.93 PRESSURE: 395 -5156.01 -199.62 -46.2554 -199.62 -5167.01 8.20814 -46.2554 8.20814 -4719.39 GPRESSURE: 395 -5081.27 -213.787 -53.8451 -195.694 -5079.99 3.40906 -53.5957 13.65 -4684.28 ENERGY: 395 2268.6997 3615.0387 5944.1192 16.3292 -82822.2587 -271.9531 0.0000 0.0000 0.0000 -71250.0249 0.0000 -71250.0249 -71250.0249 0.0000 -5014.1383 -4948.5130 329585.6008 -5014.1383 -4948.5130 LINE MINIMIZER BRACKET: DX 2.17925e-05 2.42139e-06 DU -0.0228535 0.00335013 DUDX -2806.66 -121.112 177.238 PRESSURE: 396 -5156 -199.611 -46.2516 -199.611 -5167 8.20579 -46.2516 8.20579 -4719.36 GPRESSURE: 396 -5081.26 -213.781 -53.844 -195.688 -5079.98 3.40324 -53.5968 13.6454 -4684.26 ENERGY: 396 2268.7093 3615.0423 5944.1178 16.3298 -82822.2792 -271.9431 0.0000 0.0000 0.0000 -71250.0231 0.0000 -71250.0231 -71250.0231 0.0000 -5014.1203 -4948.5016 329585.6008 -5014.1203 -4948.5016 LINE MINIMIZER BRACKET: DX 2.17925e-05 2.42139e-07 DU -0.0228535 0.0018903 DUDX -2806.66 -121.112 -91.2822 PRESSURE: 397 -5156.01 -199.62 -46.2554 -199.62 -5167.01 8.20814 -46.2554 8.20814 -4719.39 GPRESSURE: 397 -5081.27 -213.787 -53.8451 -195.694 -5079.99 3.40906 -53.5957 13.65 -4684.28 ENERGY: 397 2268.6997 3615.0387 5944.1192 16.3292 -82822.2587 -271.9531 0.0000 0.0000 0.0000 -71250.0250 0.0000 -71250.0250 -71250.0250 0.0000 -5014.1383 -4948.5130 329585.6008 -5014.1383 -4948.5130 LINE MINIMIZER REDUCING GRADIENT FROM 137557 TO 137.557 PRESSURE: 398 -5129.26 -203.165 -51.6919 -203.165 -5119.01 5.41506 -51.6919 5.41506 -4701.18 GPRESSURE: 398 -5074.58 -218.773 -57.7318 -202.041 -5058.1 2.72798 -60.4614 9.6066 -4675.21 ENERGY: 398 2260.6739 3607.0522 5940.1837 16.5240 -82874.9180 -252.3596 0.0000 0.0000 0.0000 -71302.8438 0.0000 -71302.8438 -71302.8438 0.0000 -4983.1516 -4935.9648 329585.6008 -4983.1516 -4935.9648 PRESSURE: 399 -5112.34 -206.969 -56.8009 -206.969 -5080.76 2.65588 -56.8009 2.65588 -4692.49 GPRESSURE: 399 -5068.08 -224.112 -61.6182 -208.702 -5036.45 2.32148 -67.3432 5.73543 -4666.53 ENERGY: 399 2259.8644 3603.4194 5936.4580 16.9687 -82928.6320 -231.0091 0.0000 0.0000 0.0000 -71342.9306 0.0000 -71342.9306 -71342.9306 0.0000 -4961.8623 -4923.6864 329585.6008 -4961.8623 -4923.6864 PRESSURE: 400 -5107.97 -215.442 -66.4255 -215.442 -5034.28 -3.01655 -66.4255 -3.01655 -4702.78 GPRESSURE: 400 -5055.55 -236.011 -69.7164 -223.132 -4994.39 2.01886 -81.5599 -1.86421 -4649.48 TIMING: 400 CPU: 4.44633, 0.00979162/step Wall: 4.44632, 0.00979162/step, 0.00979162 hours remaining, 3531.839844 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 2280.5020 3609.0630 5929.7055 18.6633 -83039.4957 -182.6022 0.0000 0.0000 0.0000 -71384.1641 0.0000 -71384.1641 -71384.1641 0.0000 -4948.3443 -4899.8072 329585.6008 -4948.3443 -4899.8072 PRESSURE: 401 -5216.13 -234.972 -83.9811 -234.972 -5056.68 -14.8705 -83.9811 -14.8705 -4830.58 GPRESSURE: 401 -5029.92 -264.578 -87.6863 -256.027 -4909.03 3.08781 -113.511 -18.1074 -4612.76 ENERGY: 401 2416.9015 3670.3147 5919.3187 25.6213 -83275.1396 -58.8538 0.0000 0.0000 0.0000 -71301.8372 0.0000 -71301.8372 -71301.8372 0.0000 -5034.4617 -4850.5698 329585.6008 -5034.4617 -4850.5698 LINE MINIMIZER BRACKET: DX 0.000857217 0.00171443 DU -41.2335 82.3269 DUDX -78579.8 -17172.1 115884 PRESSURE: 402 -5113.37 -217.9 -68.8746 -217.9 -5028.38 -4.58261 -68.8746 -4.58261 -4711.46 GPRESSURE: 402 -5052.32 -239.478 -71.9705 -227.226 -4983.23 2.00759 -85.476 -3.91196 -4644.89 ENERGY: 402 2291.0249 3613.3729 5928.0928 19.2991 -83069.3937 -168.4855 0.0000 0.0000 0.0000 -71386.0896 0.0000 -71386.0896 -71386.0896 0.0000 -4951.0712 -4893.4829 329585.6008 -4951.0712 -4893.4829 LINE MINIMIZER BRACKET: DX 0.000225798 0.00148864 DU -1.92546 84.2524 DUDX -17172.1 -509.213 115884 PRESSURE: 403 -5118.6 -219.514 -70.4689 -219.514 -5026.15 -5.60284 -70.4689 -5.60284 -4718.77 GPRESSURE: 403 -5050.37 -241.782 -73.4752 -229.94 -4976.07 2.03366 -88.0985 -5.25712 -4642.06 ENERGY: 403 2299.1548 3616.8493 5927.0690 19.7632 -83089.4512 -158.8457 0.0000 0.0000 0.0000 -71385.4607 0.0000 -71385.4607 -71385.4607 0.0000 -4954.5066 -4889.4984 329585.6008 -4954.5066 -4889.4984 LINE MINIMIZER BRACKET: DX 0.000225798 0.000148864 DU -1.92546 0.628902 DUDX -17172.1 -509.213 10603.6 PRESSURE: 404 -5113.82 -218.06 -69.023 -218.06 -5028.1 -4.68725 -69.023 -4.68725 -4712.13 GPRESSURE: 404 -5052.1 -239.704 -72.1068 -227.499 -4982.51 2.00567 -85.7248 -4.04914 -4644.6 ENERGY: 404 2291.7950 3613.6979 5927.9890 19.3438 -83071.3801 -167.5336 0.0000 0.0000 0.0000 -71386.0879 0.0000 -71386.0879 -71386.0879 0.0000 -4951.3481 -4893.0691 329585.6008 -4951.3481 -4893.0691 LINE MINIMIZER BRACKET: DX 0.000225798 1.48864e-05 DU -1.92546 0.00162311 DUDX -17172.1 -509.213 597.438 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 210751 TO 210.751 PRESSURE: 405 -5374.16 -73.5599 75.8146 -73.5599 -5493.59 29.7385 75.8146 29.7385 -5306.79 GPRESSURE: 405 -5222.04 -44.8271 87.4072 8.99723 -5367.6 -3.52236 63.5117 0.0672541 -5209.34 ENERGY: 405 3911.1708 3960.3235 5936.1572 44.2921 -83238.0213 -177.9449 0.0000 0.0000 0.0000 -69564.0225 0.0000 -69564.0225 -69564.0225 0.0000 -5391.5127 -5266.3262 329585.6008 -5391.5127 -5266.3262 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 1822.07 DUDX -210751 -210751 1.09108e+06 PRESSURE: 406 -5101.33 -198.232 -50.8519 -198.232 -5046.57 13.0171 -50.8519 13.0171 -4747.21 GPRESSURE: 406 -5044.14 -210.6 -52.1829 -192.353 -5009.48 12.1724 -66.6078 8.43871 -4696.31 ENERGY: 406 2281.9868 3593.2000 5927.1032 15.3586 -83097.6453 -174.7088 0.0000 0.0000 0.0000 -71454.7055 0.0000 -71454.7055 -71454.7055 0.0000 -4965.0379 -4916.6440 329585.6008 -4965.0379 -4916.6440 LINE MINIMIZER BRACKET: DX 0.000658364 0.00343764 DU -68.6176 1890.68 DUDX -210751 2338.33 1.09108e+06 PRESSURE: 407 -5101.65 -200.272 -52.7378 -200.272 -5043.69 11.4312 -52.7378 11.4312 -4742.72 GPRESSURE: 407 -5044.33 -213.546 -54.2611 -195.919 -5006.13 11.3306 -68.5789 7.39401 -4690.54 ENERGY: 407 2278.3504 3593.8658 5927.1356 15.5934 -83095.0080 -174.0896 0.0000 0.0000 0.0000 -71454.1524 0.0000 -71454.1524 -71454.1524 0.0000 -4962.6884 -4913.6649 329585.6008 -4962.6884 -4913.6649 LINE MINIMIZER BRACKET: DX 6.58364e-05 0.00343764 DU -0.55318 1890.68 DUDX -18931.8 2338.33 1.09108e+06 PRESSURE: 408 -5101.36 -198.453 -51.0589 -198.453 -5046.25 12.8446 -51.0589 12.8446 -4746.71 GPRESSURE: 408 -5044.15 -210.919 -52.411 -192.74 -5009.11 12.0808 -66.8239 8.3252 -4695.68 ENERGY: 408 2281.5412 3593.2575 5927.1062 15.3825 -83097.3576 -174.6424 0.0000 0.0000 0.0000 -71454.7127 0.0000 -71454.7127 -71454.7127 0.0000 -4964.7709 -4916.3122 329585.6008 -4964.7709 -4916.3122 LINE MINIMIZER BRACKET: DX 5.86699e-05 7.16655e-06 DU -0.560319 0.00713853 DUDX -18931.8 23.4808 2338.33 LINE MINIMIZER REDUCING GRADIENT FROM 99016.8 TO 99.0168 PRESSURE: 409 -5106.94 -220.803 -65.8012 -220.803 -5057.85 20.0025 -65.8012 20.0025 -4737.65 GPRESSURE: 409 -5064.03 -225.961 -64.5373 -210.047 -5032.83 18.4973 -76.5699 14.814 -4704.07 ENERGY: 409 2276.1183 3585.4172 5926.4217 14.9709 -83118.7626 -179.7886 0.0000 0.0000 0.0000 -71495.6230 0.0000 -71495.6230 -71495.6230 0.0000 -4967.4815 -4933.6447 329585.6008 -4967.4815 -4933.6447 PRESSURE: 410 -5121.45 -242.03 -79.2779 -242.03 -5077.05 24.9401 -79.2779 24.9401 -4737.17 GPRESSURE: 410 -5088.94 -239.562 -75.747 -225.935 -5060.46 22.9421 -85.6803 18.9258 -4717.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 2301.2341 3591.0144 5926.3628 17.3770 -83140.2215 -183.3520 0.0000 0.0000 0.0000 -71487.5852 0.0000 -71487.5852 -71487.5852 0.0000 -4978.5560 -4955.7348 329585.6008 -4978.5560 -4955.7348 LINE MINIMIZER BRACKET: DX 0.00065968 0.00065968 DU -40.9103 8.03783 DUDX -99016.8 -24938.2 49450.7 PRESSURE: 411 -5110.8 -228.056 -70.4516 -228.056 -5063.48 21.9194 -70.4516 21.9194 -4736.49 GPRESSURE: 411 -5071.82 -230.684 -68.3861 -215.538 -5041.7 20.2231 -79.6928 16.463 -4708.05 ENERGY: 411 2281.1089 3585.8097 5926.3367 15.4742 -83125.9604 -181.1579 0.0000 0.0000 0.0000 -71498.3887 0.0000 -71498.3887 -71498.3887 0.0000 -4970.2575 -4940.5219 329585.6008 -4970.2575 -4940.5219 LINE MINIMIZER BRACKET: DX 0.000221579 0.0004381 DU -2.76567 10.8035 DUDX -24938.2 10.7865 49450.7 LINE MINIMIZER REDUCING GRADIENT FROM 85673.3 TO 85.6733 PRESSURE: 412 -5100.3 -220.384 -69.358 -220.384 -5065.38 18.3851 -69.358 18.3851 -4726.69 GPRESSURE: 412 -5070.84 -222.579 -67.3485 -209.689 -5049.32 18.4707 -75.6944 13.818 -4705.25 ENERGY: 412 2271.2460 3584.4895 5925.8736 16.0555 -83132.4863 -183.0466 0.0000 0.0000 0.0000 -71517.8683 0.0000 -71517.8683 -71517.8683 0.0000 -4964.1232 -4941.8026 329585.6008 -4964.1232 -4941.8026 PRESSURE: 413 -5090.71 -212.747 -68.2621 -212.747 -5068.27 14.816 -68.2621 14.816 -4717.9 GPRESSURE: 413 -5070.13 -214.452 -66.3476 -203.832 -5057.23 16.705 -71.7767 11.1129 -4702.78 ENERGY: 413 2264.2490 3584.7524 5925.4856 16.7868 -83139.0099 -184.6901 0.0000 0.0000 0.0000 -71532.4262 0.0000 -71532.4262 -71532.4262 0.0000 -4958.9605 -4943.3796 329585.6008 -4958.9605 -4943.3796 PRESSURE: 414 -5074.35 -197.463 -65.9465 -197.463 -5077.13 7.48418 -65.9465 7.48418 -4703.17 GPRESSURE: 414 -5069.67 -198.047 -64.3295 -191.986 -5074.01 13.0319 -64.0241 5.47448 -4698.61 ENERGY: 414 2258.8210 3590.0515 5924.9354 18.6698 -83152.0337 -187.2668 0.0000 0.0000 0.0000 -71546.8228 0.0000 -71546.8228 -71546.8228 0.0000 -4951.5521 -4947.4327 329585.6008 -4951.5521 -4947.4327 PRESSURE: 415 -5053.11 -167.136 -61.0338 -167.136 -5106.65 -7.78107 -61.0338 -7.78107 -4686.04 GPRESSURE: 415 -5072.8 -164.944 -60.4312 -168.138 -5111.06 5.33475 -48.8281 -6.414 -4694.18 ENERGY: 415 2282.0515 3619.9167 5924.7447 23.9090 -83178.0900 -189.6766 0.0000 0.0000 0.0000 -71517.1447 0.0000 -71517.1447 -71517.1447 0.0000 -4948.6007 -4959.3427 329585.6008 -4948.6007 -4959.3427 LINE MINIMIZER BRACKET: DX 0.000511879 0.00102376 DU -14.3967 29.6781 DUDX -47247.1 -9052.22 66929.9 PRESSURE: 416 -5071.06 -193.821 -65.3749 -193.821 -5079.82 5.72171 -65.3749 5.72171 -4700.26 GPRESSURE: 416 -5069.79 -194.109 -63.85 -189.142 -5078.18 12.1521 -62.1903 4.11112 -4697.81 ENERGY: 416 2259.2068 3592.2541 5924.8490 19.1952 -83155.1418 -187.7436 0.0000 0.0000 0.0000 -71547.3803 0.0000 -71547.3803 -71547.3803 0.0000 -4950.3806 -4948.5934 329585.6008 -4950.3806 -4948.5934 LINE MINIMIZER BRACKET: DX 0.000121805 0.000901953 DU -0.557449 30.2356 DUDX -9052.22 10.816 66929.9 LINE MINIMIZER REDUCING GRADIENT FROM 84029.4 TO 84.0294 PRESSURE: 417 -5053.51 -202.543 -71.0639 -202.543 -5064 11.7054 -71.0639 11.7054 -4706.33 GPRESSURE: 417 -5061.75 -203.646 -71.9332 -197.142 -5068 19.2806 -65.1876 13.5509 -4713.53 ENERGY: 417 2246.6679 3592.9767 5923.9996 19.3285 -83168.5397 -191.3200 0.0000 0.0000 0.0000 -71576.8871 0.0000 -71576.8871 -71576.8871 0.0000 -4941.2816 -4947.7622 329585.6008 -4941.2816 -4947.7622 PRESSURE: 418 -5039.41 -211.738 -76.9158 -211.738 -5052.07 17.0099 -76.9158 17.0099 -4716.07 GPRESSURE: 418 -5054.59 -213.489 -80.222 -205.385 -5058.89 25.8842 -68.3177 22.4354 -4730.21 ENERGY: 418 2244.3977 3598.5510 5923.3667 19.7672 -83182.0947 -194.0608 0.0000 0.0000 0.0000 -71590.0729 0.0000 -71590.0729 -71590.0729 0.0000 -4935.8496 -4947.8963 329585.6008 -4935.8496 -4947.8963 PRESSURE: 419 -5020.92 -231.505 -89.4067 -231.505 -5038.87 25.2977 -89.4067 25.2977 -4746.05 GPRESSURE: 419 -5042.3 -234.097 -97.7252 -222.55 -5042.79 37.2898 -75.1515 38.3164 -4765.87 ENERGY: 419 2271.2351 3623.9488 5922.7534 21.6102 -83209.0303 -197.0393 0.0000 0.0000 0.0000 -71566.5220 0.0000 -71566.5220 -71566.5220 0.0000 -4935.2802 -4950.3175 329585.6008 -4935.2802 -4950.3175 LINE MINIMIZER BRACKET: DX 0.000449519 0.000899037 DU -13.1858 23.5508 DUDX -47492.5 -10794.5 63166 PRESSURE: 420 -5035.87 -214.473 -78.6933 -214.473 -5049.23 18.4175 -78.6933 18.4175 -4719.52 GPRESSURE: 420 -5052.6 -216.384 -82.7184 -207.798 -5056.33 27.7022 -69.2895 24.9145 -4735.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 2245.6913 3601.0812 5923.2230 19.9546 -83186.0057 -194.7038 0.0000 0.0000 0.0000 -71590.7594 0.0000 -71590.7594 -71590.7594 0.0000 -4934.8709 -4948.0331 329585.6008 -4934.8709 -4948.0331 LINE MINIMIZER BRACKET: DX 0.000131179 0.000767858 DU -0.686552 24.2374 DUDX -10794.5 -51.9233 63166 LINE MINIMIZER REDUCING GRADIENT FROM 63264.2 TO 63.2642 PRESSURE: 421 -5034.29 -213.664 -78.3803 -213.664 -5051.21 14.2194 -78.3803 14.2194 -4710.85 GPRESSURE: 421 -5051.3 -216.377 -84.4512 -205.033 -5062.24 20.5721 -69.3084 20.6397 -4729.1 ENERGY: 421 2245.2465 3598.9397 5922.4849 18.5076 -83200.9821 -198.7323 0.0000 0.0000 0.0000 -71614.5358 0.0000 -71614.5358 -71614.5358 0.0000 -4932.1189 -4947.5467 329585.6008 -4932.1189 -4947.5467 PRESSURE: 422 -5035.34 -212.858 -78.1008 -212.858 -5055.54 9.67048 -78.1008 9.67048 -4705.24 GPRESSURE: 422 -5050.73 -216.351 -86.2486 -202.175 -5068.38 13.19 -69.3689 16.0958 -4724.12 ENERGY: 422 2250.9677 3599.8915 5921.9542 17.7582 -83215.9493 -202.2213 0.0000 0.0000 0.0000 -71627.5989 0.0000 -71627.5989 -71627.5989 0.0000 -4932.0392 -4947.7447 329585.6008 -4932.0392 -4947.7447 PRESSURE: 423 -5045.18 -211.428 -77.4785 -211.428 -5071.48 -0.41442 -77.4785 -0.41442 -4703.26 GPRESSURE: 423 -5051.63 -216.414 -89.8605 -196.365 -5081.69 -2.29908 -69.4282 6.27505 -4717.52 ENERGY: 423 2280.6133 3611.0331 5921.5484 18.3818 -83245.9132 -207.6097 0.0000 0.0000 0.0000 -71621.9463 0.0000 -71621.9463 -71621.9463 0.0000 -4939.9708 -4950.2806 329585.6008 -4939.9708 -4950.2806 LINE MINIMIZER BRACKET: DX 0.000461011 0.000922021 DU -13.0631 5.65256 DUDX -39967.5 -16842.5 28935.6 PRESSURE: 424 -5037.77 -212.308 -77.8901 -212.308 -5060.3 6.09872 -77.8901 6.09872 -4703.11 GPRESSURE: 424 -5050.77 -216.358 -87.5742 -200.058 -5073.15 7.59988 -69.406 12.5809 -4721.21 ENERGY: 424 2259.0356 3602.5482 5921.7021 17.6569 -83226.9588 -204.4409 0.0000 0.0000 0.0000 -71630.4569 0.0000 -71630.4569 -71630.4569 0.0000 -4933.7294 -4948.3780 329585.6008 -4933.7294 -4948.3780 LINE MINIMIZER BRACKET: DX 0.000337985 0.000584036 DU -2.85795 8.51051 DUDX -16842.5 8.61199 28935.6 LINE MINIMIZER REDUCING GRADIENT FROM 79749 TO 79.749 PRESSURE: 425 -5035.93 -212 -81.8112 -212 -5065.49 7.65486 -81.8112 7.65486 -4709.35 GPRESSURE: 425 -5052.55 -217.718 -89.3474 -199.895 -5078.44 7.20928 -69.682 10.6799 -4724.87 ENERGY: 425 2254.8431 3598.0083 5920.7584 17.2487 -83239.2459 -206.3099 0.0000 0.0000 0.0000 -71654.6973 0.0000 -71654.6973 -71654.6973 0.0000 -4936.9224 -4951.9521 329585.6008 -4936.9224 -4951.9521 PRESSURE: 426 -5036.16 -211.96 -85.7819 -211.96 -5073.5 9.84279 -85.7819 9.84279 -4719.33 GPRESSURE: 426 -5054.27 -219.292 -91.2052 -199.899 -5084.05 7.49046 -70.0112 9.48357 -4730.08 ENERGY: 426 2256.5424 3596.3810 5919.9186 17.1539 -83251.6044 -207.5820 0.0000 0.0000 0.0000 -71669.1904 0.0000 -71669.1904 -71669.1904 0.0000 -4942.9951 -4956.1360 329585.6008 -4942.9951 -4956.1360 PRESSURE: 427 -5042.56 -212.477 -93.9712 -212.477 -5097.83 16.3319 -93.9712 16.3319 -4750.3 GPRESSURE: 427 -5057.29 -222.868 -95.2925 -200.24 -5096.16 10.2989 -70.9653 9.42249 -4744.94 ENERGY: 427 2277.8697 3601.8674 5918.5187 18.0191 -83276.3089 -208.3682 0.0000 0.0000 0.0000 -71668.4021 0.0000 -71668.4021 -71668.4021 0.0000 -4963.5610 -4966.1291 329585.6008 -4963.5610 -4966.1291 LINE MINIMIZER BRACKET: DX 0.000365505 0.000731009 DU -14.4931 0.788299 DUDX -53058.9 -26182.5 28248.6 PRESSURE: 428 -5038.27 -212.109 -89.631 -212.109 -5083.83 12.5841 -89.631 12.5841 -4732.34 GPRESSURE: 428 -5055.82 -220.935 -93.0651 -200.005 -5089.74 8.44416 -70.3745 9.0415 -4736.46 ENERGY: 428 2263.7804 3597.5597 5919.2023 17.3837 -83263.4820 -208.2499 0.0000 0.0000 0.0000 -71673.8059 0.0000 -71673.8059 -71673.8059 0.0000 -4951.4807 -4960.6726 329585.6008 -4951.4807 -4960.6726 LINE MINIMIZER BRACKET: DX 0.000351046 0.000379963 DU -4.61544 5.40374 DUDX -26182.5 -165.387 28248.6 PRESSURE: 429 -5038.61 -212.13 -90.0594 -212.13 -5085.08 12.917 -90.0594 12.917 -4733.94 GPRESSURE: 429 -5055.98 -221.115 -93.2807 -200.016 -5090.36 8.58512 -70.4272 9.03342 -4737.21 ENERGY: 429 2264.8956 3597.8486 5919.1298 17.4285 -83264.7581 -208.2899 0.0000 0.0000 0.0000 -71673.7455 0.0000 -71673.7455 -71673.7455 0.0000 -4952.5437 -4961.1826 329585.6008 -4952.5437 -4961.1826 LINE MINIMIZER BRACKET: DX 0.000351046 3.79963e-05 DU -4.61544 0.0603544 DUDX -26182.5 -165.387 2663.69 PRESSURE: 430 -5038.31 -212.116 -89.6706 -212.116 -5083.95 12.6184 -89.6706 12.6184 -4732.5 GPRESSURE: 430 -5055.84 -220.957 -93.0836 -200.01 -5089.8 8.45901 -70.3764 9.04177 -4736.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 2263.8890 3597.5872 5919.1950 17.3880 -83263.6115 -208.2542 0.0000 0.0000 0.0000 -71673.8066 0.0000 -71673.8066 -71673.8066 0.0000 -4951.5879 -4960.7254 329585.6008 -4951.5879 -4960.7254 LINE MINIMIZER BRACKET: DX 3.79963e-06 3.41967e-05 DU -0.000694015 0.0610485 DUDX -165.387 117.389 2663.69 PRESSURE: 431 -5038.31 -212.115 -89.6633 -212.115 -5083.93 12.6092 -89.6633 12.6092 -4732.47 GPRESSURE: 431 -5055.84 -220.953 -93.0805 -200.01 -5089.8 8.45372 -70.3763 9.03908 -4736.52 ENERGY: 431 2263.8677 3597.5818 5919.1965 17.3871 -83263.5904 -208.2534 0.0000 0.0000 0.0000 -71673.8107 0.0000 -71673.8107 -71673.8107 0.0000 -4951.5718 -4960.7201 329585.6008 -4951.5718 -4960.7201 LINE MINIMIZER BRACKET: DX 3.05635e-06 7.43286e-07 DU -0.00488119 0.00418718 DUDX -165.387 62.0786 117.389 LINE MINIMIZER REDUCING GRADIENT FROM 76215.4 TO 76.2154 PRESSURE: 432 -5020.97 -211.146 -95.287 -211.146 -5074.28 14.2816 -95.287 14.2816 -4721.39 GPRESSURE: 432 -5042.24 -220.102 -96.0005 -198.032 -5079.79 11.4935 -74.0649 10.975 -4725.44 ENERGY: 432 2257.7108 3589.5464 5918.1154 16.2660 -83268.9584 -209.3976 0.0000 0.0000 0.0000 -71696.7174 0.0000 -71696.7174 -71696.7174 0.0000 -4938.8803 -4949.1569 329585.6008 -4938.8803 -4949.1569 PRESSURE: 433 -5006.44 -210.322 -100.501 -210.322 -5067.13 15.7359 -100.501 15.7359 -4713.34 GPRESSURE: 433 -5029.36 -219.465 -98.6146 -196.237 -5069.97 14.3021 -77.3847 12.7064 -4715.1 ENERGY: 433 2257.2024 3583.8659 5917.1972 15.6048 -83274.3993 -209.9607 0.0000 0.0000 0.0000 -71710.4895 0.0000 -71710.4895 -71710.4895 0.0000 -4928.9703 -4938.1449 329585.6008 -4928.9703 -4938.1449 PRESSURE: 434 -4985.62 -208.705 -109.891 -208.705 -5060.23 18.2138 -109.891 18.2138 -4706.43 GPRESSURE: 434 -5005.59 -218.463 -103.079 -192.806 -5050.8 19.4893 -83.1498 15.8046 -4696.75 ENERGY: 434 2272.7995 3579.5356 5915.8412 15.6667 -83285.4263 -209.3899 0.0000 0.0000 0.0000 -71710.9732 0.0000 -71710.9732 -71710.9732 0.0000 -4917.4249 -4917.7165 329585.6008 -4917.4249 -4917.7165 PRESSURE: 435 -4975.52 -206.678 -124.644 -206.678 -5076.32 21.5257 -124.644 21.5257 -4730.69 GPRESSURE: 435 -4964.54 -218.522 -108.942 -187.632 -5014.75 28.2415 -91.3632 20.6954 -4670.67 ENERGY: 435 2368.1757 3598.9500 5914.9382 21.2359 -83308.0990 -201.6819 0.0000 0.0000 0.0000 -71606.4811 0.0000 -71606.4811 -71606.4811 0.0000 -4927.5128 -4883.3198 329585.6008 -4927.5128 -4883.3198 LINE MINIMIZER BRACKET: DX 0.000723877 0.00144775 DU -0.483617 104.492 DUDX -25550.6 23970.8 119911 PRESSURE: 436 -4994.26 -209.428 -105.502 -209.428 -5062.33 17.0801 -105.502 17.0801 -4708.19 GPRESSURE: 436 -5016.71 -218.851 -101.038 -194.393 -5060.03 17.0394 -80.4927 14.3571 -4705.22 ENERGY: 436 2262.4734 3580.4734 5916.4218 15.4063 -83279.9795 -209.9467 0.0000 0.0000 0.0000 -71715.1514 0.0000 -71715.1514 -71715.1514 0.0000 -4921.5934 -4927.3192 329585.6008 -4921.5934 -4927.3192 LINE MINIMIZER BRACKET: DX 0.000371753 0.000352125 DU -4.66189 4.17827 DUDX -25550.6 21.6318 23970.8 LINE MINIMIZER REDUCING GRADIENT FROM 74402.3 TO 74.4023 PRESSURE: 437 -4993.55 -203.301 -96.1712 -203.301 -5064.16 20.8121 -96.1712 20.8121 -4707.32 GPRESSURE: 437 -5001.73 -217.788 -92.5889 -191.44 -5058.05 22.0386 -78.4424 19.9149 -4692.83 ENERGY: 437 2258.7903 3563.8706 5914.8176 15.0292 -83294.2439 -209.7532 0.0000 0.0000 0.0000 -71751.4894 0.0000 -71751.4894 -71751.4894 0.0000 -4921.6737 -4917.5342 329585.6008 -4921.6737 -4917.5342 PRESSURE: 438 -5001.38 -197.258 -86.8556 -197.258 -5075.57 24.3827 -86.8556 24.3827 -4717.59 GPRESSURE: 438 -4987.39 -216.912 -84.1172 -188.556 -5056.7 27.3428 -76.4321 25.8113 -4682.99 ENERGY: 438 2273.4987 3554.7197 5913.9569 16.1170 -83308.6700 -207.6715 0.0000 0.0000 0.0000 -71758.0493 0.0000 -71758.0493 -71758.0493 0.0000 -4931.5149 -4909.0277 329585.6008 -4931.5149 -4909.0277 PRESSURE: 439 -5042.28 -185.183 -68.2571 -185.183 -5127.7 30.9797 -68.2571 30.9797 -4771.64 GPRESSURE: 439 -4960.07 -215.563 -67.0437 -182.854 -5056.3 38.8749 -72.4754 38.73 -4671.18 ENERGY: 439 2358.6338 3558.8244 5914.2587 22.8185 -83338.0449 -197.8248 0.0000 0.0000 0.0000 -71681.3342 0.0000 -71681.3342 -71681.3342 0.0000 -4980.5434 -4895.8497 329585.6008 -4980.5434 -4895.8497 LINE MINIMIZER BRACKET: DX 0.000686693 0.00137339 DU -6.55994 76.7151 DUDX -31154.6 12284.4 99759.3 PRESSURE: 440 -4998.35 -198.931 -89.4959 -198.931 -5071.41 23.4308 -89.4959 23.4308 -4713.64 GPRESSURE: 440 -4991.4 -217.122 -86.5206 -189.337 -5057.03 25.8529 -77.0112 24.1515 -4685.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 2267.4953 3556.5399 5914.1262 15.6606 -83304.6305 -208.4478 0.0000 0.0000 0.0000 -71759.2563 0.0000 -71759.2563 -71759.2563 0.0000 -4927.8002 -4911.3318 329585.6008 -4927.8002 -4911.3318 LINE MINIMIZER BRACKET: DX 0.000493546 0.000193146 DU -7.76691 1.20697 DUDX -31154.6 46.853 12284.4 LINE MINIMIZER REDUCING GRADIENT FROM 66151.6 TO 66.1516 PRESSURE: 441 -5031.15 -195.595 -96.8633 -195.595 -5090.08 21.5639 -96.8633 21.5639 -4743.31 GPRESSURE: 441 -4997.68 -214.469 -97.1057 -186.016 -5057.68 22.1924 -90.7459 21.9829 -4690.97 ENERGY: 441 2272.4952 3546.3690 5912.4477 15.1889 -83332.4570 -206.5299 0.0000 0.0000 0.0000 -71792.4860 0.0000 -71792.4860 -71792.4860 0.0000 -4954.8467 -4915.4423 329585.6008 -4954.8467 -4915.4423 PRESSURE: 442 -5070.34 -192.921 -104.65 -192.921 -5118.17 21.3689 -104.65 21.3689 -4782.42 GPRESSURE: 442 -5003.72 -212.332 -108.068 -183.204 -5060.51 20.4207 -104.849 21.762 -4699.14 ENERGY: 442 2292.2364 3542.7516 5910.9649 15.5139 -83360.6826 -203.0946 0.0000 0.0000 0.0000 -71802.3103 0.0000 -71802.3103 -71802.3103 0.0000 -4990.3066 -4921.1245 329585.6008 -4990.3066 -4921.1245 PRESSURE: 443 -5167.77 -190.201 -121.152 -190.201 -5200.64 25.7689 -121.152 25.7689 -4888.09 GPRESSURE: 443 -5014.84 -210.184 -130.814 -179.689 -5070.72 22.467 -133.898 27.0845 -4722.96 ENERGY: 443 2374.5435 3554.8507 5908.5955 18.0681 -83417.5994 -191.6598 0.0000 0.0000 0.0000 -71753.2015 0.0000 -71753.2015 -71753.2015 0.0000 -5085.4978 -4936.1726 329585.6008 -5085.4978 -4936.1726 LINE MINIMIZER BRACKET: DX 0.000684449 0.0013689 DU -9.8243 49.1088 DUDX -31267.2 2826.66 68595.2 PRESSURE: 444 -5066.15 -193.157 -103.84 -193.157 -5114.95 21.3279 -103.84 21.3279 -4778.11 GPRESSURE: 444 -5003.15 -212.522 -106.942 -183.459 -5060.14 20.5262 -103.409 21.7073 -4698.24 ENERGY: 444 2289.6084 3542.8207 5911.1044 15.4493 -83357.8613 -203.5063 0.0000 0.0000 0.0000 -71802.3849 0.0000 -71802.3849 -71802.3849 0.0000 -4986.4051 -4920.5099 329585.6008 -4986.4051 -4920.5099 LINE MINIMIZER BRACKET: DX 0.000616004 6.84449e-05 DU -9.89891 0.0746101 DUDX -31267.2 -546.69 2826.66 PRESSURE: 445 -5066.85 -193.114 -103.983 -193.114 -5115.49 21.3245 -103.983 21.3245 -4778.83 GPRESSURE: 445 -5003.25 -212.487 -107.137 -183.414 -5060.21 20.4977 -103.657 21.7057 -4698.39 ENERGY: 445 2290.0372 3542.8047 5911.0809 15.4596 -83358.3336 -203.4386 0.0000 0.0000 0.0000 -71802.3897 0.0000 -71802.3897 -71802.3897 0.0000 -4987.0525 -4920.6135 329585.6008 -4987.0525 -4920.6135 LINE MINIMIZER BRACKET: DX 1.14305e-05 5.70144e-05 DU -0.00481937 0.0794295 DUDX -546.69 17.2841 2826.66 LINE MINIMIZER REDUCING GRADIENT FROM 85973.3 TO 85.9733 PRESSURE: 446 -5093.03 -193.001 -79.878 -193.001 -5144.79 31.3384 -79.878 31.3384 -4790.48 GPRESSURE: 446 -5012.52 -209.378 -83.8617 -180.163 -5073.66 31.8987 -84.63 33.8134 -4704.4 ENERGY: 446 2285.9087 3541.2726 5908.3036 16.2295 -83390.7236 -196.5118 0.0000 0.0000 0.0000 -71835.5211 0.0000 -71835.5211 -71835.5211 0.0000 -5009.4326 -4930.1962 329585.6008 -5009.4326 -4930.1962 PRESSURE: 447 -5132.58 -192.693 -52.5439 -192.693 -5181.88 40.0776 -52.5439 40.0776 -4812.95 GPRESSURE: 447 -5027.17 -206.293 -57.3192 -176.869 -5086.68 42.2179 -62.2925 44.7514 -4713.78 ENERGY: 447 2303.2280 3547.2994 5905.9088 18.9320 -83423.3971 -187.7478 0.0000 0.0000 0.0000 -71835.7767 0.0000 -71835.7767 -71835.7767 0.0000 -5042.4719 -4942.5469 329585.6008 -5042.4719 -4942.5469 PRESSURE: 448 -5253.86 -189.573 11.3394 -189.573 -5278.56 52.6548 11.3394 52.6548 -4888.94 GPRESSURE: 448 -5074.63 -198.23 5.05283 -168.089 -5110.47 58.5713 -8.12662 62.0963 -4741.28 ENERGY: 448 2406.4525 3582.4431 5902.1852 31.0505 -83489.4040 -164.5506 0.0000 0.0000 0.0000 -71731.8232 0.0000 -71731.8232 -71731.8232 0.0000 -5140.4539 -4975.4603 329585.6008 -5140.4539 -4975.4603 LINE MINIMIZER BRACKET: DX 0.00056981 0.00113962 DU -0.255656 103.954 DUDX -29644 29465.4 154354 PRESSURE: 449 -5111.39 -192.929 -66.4305 -192.929 -5162.61 35.9664 -66.4305 35.9664 -4800.49 GPRESSURE: 449 -5019.24 -207.872 -70.8172 -178.56 -5080.3 37.3035 -73.7234 39.5399 -4708.7 ENERGY: 449 2291.9455 3543.3780 5907.0413 17.3433 -83407.2409 -192.2955 0.0000 0.0000 0.0000 -71839.8283 0.0000 -71839.8283 -71839.8283 0.0000 -5024.8303 -4936.0796 329585.6008 -5024.8303 -4936.0796 LINE MINIMIZER BRACKET: DX 0.000289178 0.000280632 DU -4.3072 4.05154 DUDX -29644 31.6214 29465.4 LINE MINIMIZER REDUCING GRADIENT FROM 76506.7 TO 76.5067 PRESSURE: 450 -5091.54 -190.816 -83.1895 -190.816 -5149.44 26.0565 -83.1895 26.0565 -4762 GPRESSURE: 450 -5010.52 -206.663 -82.2527 -175.405 -5080.21 31.7241 -89.7969 33.6218 -4693.34 TIMING: 450 CPU: 4.93409, 0.00975528/step Wall: 4.93409, 0.00975528/step, 0.00961979 hours remaining, 3531.839844 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 2278.4914 3544.9980 5904.1840 18.0624 -83434.8034 -184.5778 0.0000 0.0000 0.0000 -71873.6454 0.0000 -71873.6454 -71873.6454 0.0000 -5000.9938 -4928.0239 329585.6008 -5000.9938 -4928.0239 PRESSURE: 451 -5080.14 -189.441 -99.3817 -189.441 -5145.84 16.7352 -99.3817 16.7352 -4732.26 GPRESSURE: 451 -5002.45 -206.01 -93.5733 -172.739 -5081.89 26.8542 -105.796 28.3728 -4679.66 ENERGY: 451 2279.1089 3553.0547 5901.6986 19.5206 -83462.7288 -175.2605 0.0000 0.0000 0.0000 -71884.6065 0.0000 -71884.6065 -71884.6065 0.0000 -4986.0823 -4921.3325 329585.6008 -4986.0823 -4921.3325 PRESSURE: 452 -5082.32 -189.125 -129.496 -189.125 -5167.13 0.441116 -129.496 0.441116 -4698.15 GPRESSURE: 452 -4987.75 -206.55 -115.279 -168.995 -5090.32 19.7949 -137.037 20.5178 -4656.53 ENERGY: 452 2321.6185 3588.4817 5897.9213 24.6304 -83519.2889 -151.8358 0.0000 0.0000 0.0000 -71838.4729 0.0000 -71838.4729 -71838.4729 0.0000 -4982.5313 -4911.5302 329585.6008 -4982.5313 -4911.5302 LINE MINIMIZER BRACKET: DX 0.000592098 0.0011842 DU -10.9611 46.1335 DUDX -37610.4 884.874 76794.6 PRESSURE: 453 -5080.93 -189.533 -97.8261 -189.533 -5145.79 17.6613 -97.8261 17.6613 -4734.86 GPRESSURE: 453 -5003.26 -206.039 -92.485 -172.973 -5081.66 27.3301 -104.24 28.887 -4680.96 ENERGY: 453 2278.4208 3551.9594 5901.9298 19.3416 -83459.9370 -176.2639 0.0000 0.0000 0.0000 -71884.5493 0.0000 -71884.5493 -71884.5493 0.0000 -4987.1920 -4921.9611 329585.6008 -4987.1920 -4921.9611 LINE MINIMIZER BRACKET: DX 5.92098e-05 0.0011842 DU -0.0571368 46.1335 DUDX -2947.76 884.874 76794.6 PRESSURE: 454 -5080.31 -189.458 -99.0166 -189.458 -5145.81 16.945 -99.0166 16.945 -4732.88 GPRESSURE: 454 -5002.63 -206.012 -93.3193 -172.791 -5081.82 26.9563 -105.431 28.4836 -4679.98 ENERGY: 454 2278.9317 3552.7869 5901.7535 19.4771 -83462.0550 -175.5019 0.0000 0.0000 0.0000 -71884.6077 0.0000 -71884.6077 -71884.6077 0.0000 -4986.3329 -4921.4748 329585.6008 -4986.3329 -4921.4748 LINE MINIMIZER BRACKET: DX 4.50484e-05 1.41614e-05 DU -0.0583552 0.00121844 DUDX -2947.76 -31.4587 884.874 LINE MINIMIZER REDUCING GRADIENT FROM 65425.3 TO 65.4253 PRESSURE: 455 -5056.2 -184.625 -102.322 -184.625 -5123.04 16.797 -102.322 16.797 -4724.37 GPRESSURE: 455 -5003.04 -204.41 -94.5412 -170.38 -5085.4 25.1675 -106.487 25.8722 -4695.16 ENERGY: 455 2269.7684 3558.8271 5899.7996 18.6902 -83495.4815 -167.7448 0.0000 0.0000 0.0000 -71916.1411 0.0000 -71916.1411 -71916.1411 0.0000 -4967.8696 -4927.8669 329585.6008 -4967.8696 -4927.8669 PRESSURE: 456 -5038.84 -179.728 -105.506 -179.728 -5106.9 16.6948 -105.506 16.6948 -4722.94 GPRESSURE: 456 -5004.36 -202.955 -95.782 -167.985 -5089.59 23.5417 -107.546 23.4379 -4711.45 ENERGY: 456 2270.6574 3569.7162 5898.0709 18.0734 -83529.2405 -158.7683 0.0000 0.0000 0.0000 -71931.4908 0.0000 -71931.4908 -71931.4908 0.0000 -4956.2246 -4935.1325 329585.6008 -4956.2246 -4935.1325 PRESSURE: 457 -5024.64 -169.858 -111.595 -169.858 -5094.11 16.9004 -111.595 16.9004 -4740.66 GPRESSURE: 457 -5009.96 -200.603 -98.4469 -163.295 -5099.31 21.0579 -109.731 19.408 -4746.86 ENERGY: 457 2302.4339 3606.0950 5895.2834 17.4039 -83597.5827 -137.1212 0.0000 0.0000 0.0000 -71913.4876 0.0000 -71913.4876 -71913.4876 0.0000 -4953.1385 -4952.0432 329585.6008 -4953.1385 -4952.0432 LINE MINIMIZER BRACKET: DX 0.000606254 0.00121251 DU -15.3498 18.0033 DUDX -38684.8 -11970.3 41458.1 PRESSURE: 458 -5033.36 -177.527 -106.96 -177.527 -5101.74 16.6747 -106.96 16.6747 -4724.45 GPRESSURE: 458 -5005.33 -202.358 -96.4188 -166.917 -5091.56 22.8759 -108.092 22.4245 -4718.97 ENERGY: 458 2274.2879 3576.1452 5897.3717 17.8567 -83544.3802 -154.3664 0.0000 0.0000 0.0000 -71933.0851 0.0000 -71933.0851 -71933.0851 0.0000 -4953.1830 -4938.6183 329585.6008 -4953.1830 -4938.6183 LINE MINIMIZER BRACKET: DX 0.000270601 0.000941907 DU -1.59422 19.5975 DUDX -11970.3 -49.9289 41458.1 LINE MINIMIZER REDUCING GRADIENT FROM 81769.3 TO 81.7693 PRESSURE: 459 -5018.79 -179.557 -88.8818 -179.557 -5088.32 23.7931 -88.8818 23.7931 -4686.83 GPRESSURE: 459 -5004.44 -203.499 -85.1102 -167.129 -5090.52 28.0174 -95.7106 27.8447 -4695.51 ENERGY: 459 2268.6433 3586.2181 5895.1737 16.0142 -83587.3857 -142.3758 0.0000 0.0000 0.0000 -71963.7123 0.0000 -71963.7123 -71963.7123 0.0000 -4931.3162 -4930.1560 329585.6008 -4931.3162 -4930.1560 PRESSURE: 460 -5011.59 -180.847 -71.2809 -180.847 -5083.64 31.476 -71.2809 31.476 -4659.63 GPRESSURE: 460 -5004.35 -204.069 -74.3036 -166.685 -5091.2 33.7749 -83.9223 33.864 -4675.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 2278.1414 3602.8841 5893.1753 14.6462 -83631.0019 -129.1125 0.0000 0.0000 0.0000 -71971.2674 0.0000 -71971.2674 -71971.2674 0.0000 -4918.2849 -4923.7494 329585.6008 -4918.2849 -4923.7494 PRESSURE: 461 -5018.7 -181.665 -37.0343 -181.665 -5100.2 48.8613 -37.0343 48.8613 -4634.99 GPRESSURE: 461 -5005.98 -203.925 -53.6899 -164.236 -5097.34 47.348 -61.6212 47.9193 -4645.68 ENERGY: 461 2342.5117 3655.9985 5889.7669 13.5017 -83719.5040 -98.6526 0.0000 0.0000 0.0000 -71916.3779 0.0000 -71916.3779 -71916.3779 0.0000 -4917.9623 -4916.3334 329585.6008 -4917.9623 -4916.3334 LINE MINIMIZER BRACKET: DX 0.000518139 0.00103628 DU -7.5551 54.8895 DUDX -36994.1 7865.15 97946.2 PRESSURE: 462 -5012.38 -180.655 -74.318 -180.655 -5083.83 30.0889 -74.318 30.0889 -4663.72 GPRESSURE: 462 -5004.37 -203.99 -76.1462 -166.791 -5090.95 32.7227 -85.9331 32.7651 -4678.98 ENERGY: 462 2275.3842 3599.4876 5893.5112 14.8498 -83623.3533 -131.5293 0.0000 0.0000 0.0000 -71971.6498 0.0000 -71971.6498 -71971.6498 0.0000 -4919.9741 -4924.7671 329585.6008 -4919.9741 -4924.7671 LINE MINIMIZER BRACKET: DX 0.000427362 9.07773e-05 DU -7.93754 0.382438 DUDX -36994.1 -1.63023 7865.15 LINE MINIMIZER REDUCING GRADIENT FROM 74100.2 TO 74.1002 PRESSURE: 463 -4984.94 -173.726 -89.8165 -173.726 -5064.16 31.9774 -89.8165 31.9774 -4659 GPRESSURE: 463 -4988.6 -194.467 -90.4413 -158.201 -5076.11 35.3949 -100.004 33.8404 -4671.59 ENERGY: 463 2268.4936 3602.8688 5891.4531 14.0697 -83661.5215 -117.2619 0.0000 0.0000 0.0000 -72001.8983 0.0000 -72001.8983 -72001.8983 0.0000 -4902.7045 -4912.0998 329585.6008 -4902.7045 -4912.0998 PRESSURE: 464 -4964.8 -166.66 -104.529 -166.66 -5052.01 33.8658 -104.529 33.8658 -4662.23 GPRESSURE: 464 -4973.65 -185.115 -104.041 -149.776 -5062.26 38.058 -113.378 34.9214 -4666.29 ENERGY: 464 2273.6911 3611.1358 5889.6728 13.8324 -83700.2752 -101.8934 0.0000 0.0000 0.0000 -72013.8365 0.0000 -72013.8365 -72013.8365 0.0000 -4893.0160 -4900.7328 329585.6008 -4893.0160 -4900.7328 PRESSURE: 465 -4946.11 -152.59 -132.352 -152.59 -5049.3 37.6208 -132.352 37.6208 -4692.42 GPRESSURE: 465 -4945.92 -167.339 -129.906 -133.864 -5036.55 43.3131 -138.811 37.0014 -4661.83 ENERGY: 465 2320.2485 3642.3229 5886.9600 14.8751 -83779.2374 -67.7615 0.0000 0.0000 0.0000 -71982.5923 0.0000 -71982.5923 -71982.5923 0.0000 -4895.9446 -4881.4322 329585.6008 -4895.9446 -4881.4322 LINE MINIMIZER BRACKET: DX 0.000533874 0.00106775 DU -11.9382 31.2442 DUDX -39592.1 -5151.36 63607.6 PRESSURE: 466 -4961.66 -165.278 -107.393 -165.278 -5050.42 34.2444 -107.393 34.2444 -4663.75 GPRESSURE: 466 -4970.78 -183.311 -106.691 -148.158 -5059.54 38.5925 -115.986 35.138 -4665.39 ENERGY: 466 2276.1786 3613.3755 5889.3505 13.8475 -83708.0618 -98.6858 0.0000 0.0000 0.0000 -72013.9954 0.0000 -72013.9954 -72013.9954 0.0000 -4891.9461 -4898.5719 329585.6008 -4891.9461 -4898.5719 LINE MINIMIZER BRACKET: DX 0.000106775 0.000960973 DU -0.158901 31.4031 DUDX -5151.36 1730.59 63607.6 PRESSURE: 467 -4962.47 -165.656 -106.613 -165.656 -5050.82 34.1512 -106.613 34.1512 -4663.3 GPRESSURE: 467 -4971.54 -183.802 -105.968 -148.6 -5060.26 38.4581 -115.275 35.0884 -4665.61 ENERGY: 467 2275.4625 3612.7542 5889.4361 13.8415 -83705.9568 -99.5525 0.0000 0.0000 0.0000 -72014.0151 0.0000 -72014.0151 -72014.0151 0.0000 -4892.1929 -4899.1362 329585.6008 -4892.1929 -4899.1362 LINE MINIMIZER BRACKET: DX 7.80708e-05 2.8704e-05 DU -0.178567 0.0196663 DUDX -5151.36 -119.339 1730.59 PRESSURE: 468 -4962.37 -165.611 -106.693 -165.611 -5050.78 34.1622 -106.693 34.1622 -4663.35 GPRESSURE: 468 -4971.45 -183.746 -106.042 -148.549 -5060.19 38.4732 -115.347 35.0949 -4665.6 ENERGY: 468 2275.5325 3612.8157 5889.4275 13.8420 -83706.1674 -99.4660 0.0000 0.0000 0.0000 -72014.0157 0.0000 -72014.0157 -72014.0157 0.0000 -4892.1676 -4899.0801 329585.6008 -4892.1676 -4899.0801 LINE MINIMIZER BRACKET: DX 2.8704e-06 2.58336e-05 DU -0.000596883 0.0202632 DUDX -119.339 65.5843 1730.59 LINE MINIMIZER REDUCING GRADIENT FROM 71014.9 TO 71.0149 PRESSURE: 469 -4942.59 -171.094 -100.467 -171.094 -5033.79 41.6913 -100.467 41.6913 -4650.66 GPRESSURE: 469 -4968.22 -187.769 -94.5553 -157.567 -5057.38 46.624 -100.948 41.1265 -4666.27 ENERGY: 469 2269.1380 3606.3559 5887.6543 13.9491 -83735.7600 -84.5390 0.0000 0.0000 0.0000 -72043.2017 0.0000 -72043.2017 -72043.2017 0.0000 -4875.6806 -4897.2908 329585.6008 -4875.6806 -4897.2908 PRESSURE: 470 -4928.92 -176.207 -93.941 -176.207 -5023.38 49.2885 -93.941 49.2885 -4645.22 GPRESSURE: 470 -4965.49 -191.654 -82.7757 -166.464 -5055.55 54.8971 -86.2536 47.2872 -4668.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 2273.0593 3604.7109 5886.0882 14.1974 -83765.9136 -68.5268 0.0000 0.0000 0.0000 -72056.3848 0.0000 -72056.3848 -72056.3848 0.0000 -4865.8389 -4896.6289 329585.6008 -4865.8389 -4896.6289 PRESSURE: 471 -4919.62 -185.596 -79.814 -185.596 -5021.97 65.0294 -79.814 65.0294 -4655.75 GPRESSURE: 471 -4961.24 -199.26 -58.2222 -184.154 -5054.54 72.1021 -55.7815 60.3001 -4679.29 ENERGY: 471 2312.1659 3615.7879 5883.5852 15.1380 -83827.7898 -33.0337 0.0000 0.0000 0.0000 -72034.1463 0.0000 -72034.1463 -72034.1463 0.0000 -4865.7799 -4898.3573 329585.6008 -4865.7799 -4898.3573 LINE MINIMIZER BRACKET: DX 0.000523706 0.00104741 DU -13.183 22.2385 DUDX -40482.8 -9753.14 52445.5 PRESSURE: 472 -4925.88 -177.734 -91.8253 -177.734 -5021.38 51.754 -91.8253 51.754 -4644.97 GPRESSURE: 472 -4964.74 -192.842 -79.0178 -169.233 -5055.1 57.5829 -81.5664 49.3107 -4670 ENERGY: 472 2276.4401 3605.1863 5885.6384 14.3056 -83775.4912 -63.2542 0.0000 0.0000 0.0000 -72057.1750 0.0000 -72057.1750 -72057.1750 0.0000 -4864.0746 -4896.6154 329585.6008 -4864.0746 -4896.6154 LINE MINIMIZER BRACKET: DX 0.000164847 0.000882564 DU -0.790206 23.0287 DUDX -9753.14 -33.4964 52445.5 LINE MINIMIZER REDUCING GRADIENT FROM 84505.7 TO 84.5057 PRESSURE: 473 -4918.14 -179.225 -96.9844 -179.225 -5019.15 51.3976 -96.9844 51.3976 -4629.23 GPRESSURE: 473 -4955.42 -192.773 -87.9753 -171.541 -5056.28 52.9824 -83.3553 44.9947 -4658 ENERGY: 473 2271.8001 3598.3263 5883.6703 14.2889 -83808.6035 -47.0168 0.0000 0.0000 0.0000 -72087.5347 0.0000 -72087.5347 -72087.5347 0.0000 -4855.5055 -4889.9006 329585.6008 -4855.5055 -4889.9006 PRESSURE: 474 -4918.01 -181.476 -101.875 -181.476 -5024.67 52.2335 -101.875 52.2335 -4620.85 GPRESSURE: 474 -4947.28 -193.679 -96.9036 -174.792 -5058.96 49.7297 -85.0503 41.9878 -4647.63 ENERGY: 474 2278.9451 3596.7555 5881.9493 14.4688 -83842.3640 -29.6177 0.0000 0.0000 0.0000 -72099.8631 0.0000 -72099.8631 -72099.8631 0.0000 -4854.5108 -4884.6250 329585.6008 -4854.5108 -4884.6250 PRESSURE: 475 -4940 -188.245 -110.288 -188.245 -5058.81 57.0436 -110.288 57.0436 -4625.75 GPRESSURE: 475 -4933.87 -198.458 -114.13 -184.162 -5068.7 46.8845 -87.6351 39.504 -4631.34 ENERGY: 475 2327.8136 3609.5882 5879.2112 15.4336 -83911.7060 8.8726 0.0000 0.0000 0.0000 -72070.7869 0.0000 -72070.7869 -72070.7869 0.0000 -4874.8535 -4877.9711 329585.6008 -4874.8535 -4877.9711 LINE MINIMIZER BRACKET: DX 0.000466526 0.000933052 DU -12.3284 29.0762 DUDX -45698.7 -7136.78 69151.9 PRESSURE: 476 -4918.89 -181.987 -102.791 -181.987 -5026.68 52.5215 -102.791 52.5215 -4620.1 GPRESSURE: 476 -4945.79 -193.948 -98.6617 -175.529 -5059.65 49.2164 -85.349 41.5267 -4645.79 ENERGY: 476 2281.7716 3597.0786 5881.6340 14.5286 -83849.2003 -25.9942 0.0000 0.0000 0.0000 -72100.1816 0.0000 -72100.1816 -72100.1816 0.0000 -4855.2233 -4883.7456 329585.6008 -4855.2233 -4883.7456 LINE MINIMIZER BRACKET: DX 9.33052e-05 0.000839746 DU -0.318538 29.3947 DUDX -7136.78 545.062 69151.9 PRESSURE: 477 -4918.78 -181.94 -102.69 -181.94 -5026.47 52.5 -102.69 52.5 -4620.16 GPRESSURE: 477 -4945.93 -193.924 -98.4769 -175.458 -5059.59 49.2755 -85.3109 41.5795 -4645.97 ENERGY: 477 2281.4682 3597.0367 5881.6651 14.5223 -83848.5141 -26.3587 0.0000 0.0000 0.0000 -72100.1805 0.0000 -72100.1805 -72100.1805 0.0000 -4855.1368 -4883.8290 329585.6008 -4855.1368 -4883.8290 LINE MINIMIZER BRACKET: DX 9.33052e-06 0.000839746 DU -0.00107183 29.3947 DUDX -222.489 545.062 69151.9 PRESSURE: 478 -4918.86 -181.97 -102.75 -181.97 -5026.59 52.5131 -102.75 52.5131 -4620.13 GPRESSURE: 478 -4945.85 -193.94 -98.5863 -175.502 -5059.63 49.2414 -85.3349 41.5483 -4645.87 ENERGY: 478 2281.6457 3597.0610 5881.6468 14.5260 -83848.9222 -26.1448 0.0000 0.0000 0.0000 -72100.1873 0.0000 -72100.1873 -72100.1873 0.0000 -4855.1935 -4883.7862 329585.6008 -4855.1935 -4883.7862 LINE MINIMIZER BRACKET: DX 5.47733e-06 3.85318e-06 DU -0.00680411 0.00573227 DUDX -222.489 228.175 545.062 PRESSURE: 479 -4918.85 -181.965 -102.745 -181.965 -5026.58 52.5128 -102.745 52.5128 -4620.13 GPRESSURE: 479 -4945.87 -193.937 -98.5756 -175.495 -5059.63 49.2455 -85.3325 41.5523 -4645.88 ENERGY: 479 2281.6279 3597.0586 5881.6487 14.5256 -83848.8829 -26.1662 0.0000 0.0000 0.0000 -72100.1883 0.0000 -72100.1883 -72100.1883 0.0000 -4855.1895 -4883.7922 329585.6008 -4855.1895 -4883.7922 LINE MINIMIZER BRACKET: DX 4.9296e-06 5.47733e-07 DU -0.00775248 0.000948378 DUDX -222.489 183.142 228.175 PRESSURE: 480 -4918.85 -181.963 -102.74 -181.963 -5026.56 52.5091 -102.74 52.5091 -4620.14 GPRESSURE: 480 -4945.87 -193.936 -98.5662 -175.492 -5059.62 49.2462 -85.3308 41.5525 -4645.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 2281.6119 3597.0564 5881.6503 14.5253 -83848.8445 -26.1855 0.0000 0.0000 0.0000 -72100.1861 0.0000 -72100.1861 -72100.1861 0.0000 -4855.1826 -4883.7942 329585.6008 -4855.1826 -4883.7942 LINE MINIMIZER BRACKET: DX 4.9296e-07 5.47733e-07 DU -0.00214311 0.000948378 DUDX 142.61 183.142 228.175 PRESSURE: 481 -4918.85 -181.965 -102.745 -181.965 -5026.58 52.5128 -102.745 52.5128 -4620.13 GPRESSURE: 481 -4945.87 -193.937 -98.5756 -175.495 -5059.63 49.2455 -85.3326 41.5523 -4645.88 ENERGY: 481 2281.6279 3597.0586 5881.6487 14.5256 -83848.8829 -26.1662 0.0000 0.0000 0.0000 -72100.1883 0.0000 -72100.1883 -72100.1883 0.0000 -4855.1895 -4883.7922 329585.6008 -4855.1895 -4883.7922 LINE MINIMIZER REDUCING GRADIENT FROM 77862 TO 77.862 PRESSURE: 482 -4946.35 -188.8 -98.9527 -188.8 -5050.73 55.0559 -98.9527 55.0559 -4651.07 GPRESSURE: 482 -4948.78 -197.307 -103.529 -179.066 -5060.3 49.2876 -86.5698 42.7622 -4649.35 ENERGY: 482 2282.2583 3591.3258 5879.2960 15.1414 -83887.9377 -8.0994 0.0000 0.0000 0.0000 -72128.0156 0.0000 -72128.0156 -72128.0156 0.0000 -4882.7151 -4886.1421 329585.6008 -4882.7151 -4886.1421 PRESSURE: 483 -4981.26 -195.524 -95.0185 -195.524 -5081.15 57.425 -95.0185 57.425 -4689.22 GPRESSURE: 483 -4953.66 -200.802 -108.694 -182.73 -5061.48 49.4042 -88.0609 44.0817 -4654.61 ENERGY: 483 2295.1118 3590.6619 5877.2758 16.3293 -83927.6944 11.0884 0.0000 0.0000 0.0000 -72137.2272 0.0000 -72137.2272 -72137.2272 0.0000 -4917.2092 -4889.9167 329585.6008 -4917.2092 -4889.9167 PRESSURE: 484 -5072.88 -207.951 -86.554 -207.951 -5160.13 61.6267 -86.554 61.6267 -4786.62 GPRESSURE: 484 -4968.79 -207.537 -119.516 -189.678 -5064.66 49.9416 -91.7398 47.0569 -4669.96 ENERGY: 484 2358.1512 3604.4956 5874.2367 20.5401 -84009.0185 53.1059 0.0000 0.0000 0.0000 -72098.4890 0.0000 -72098.4890 -72098.4890 0.0000 -5006.5452 -4901.1391 329585.6008 -5006.5452 -4901.1391 LINE MINIMIZER BRACKET: DX 0.000476783 0.000953567 DU -9.21164 38.7382 DUDX -38948.2 503.38 80973.5 PRESSURE: 485 -4977.44 -194.883 -95.4276 -194.883 -5077.83 57.2053 -95.4276 57.2053 -4685.1 GPRESSURE: 485 -4953.09 -200.474 -108.176 -182.385 -5061.34 49.3968 -87.9084 43.9551 -4654.02 ENERGY: 485 2293.2717 3590.5003 5877.4628 16.1839 -83923.6931 9.1173 0.0000 0.0000 0.0000 -72137.1571 0.0000 -72137.1571 -72137.1571 0.0000 -4913.4546 -4889.4835 329585.6008 -4913.4546 -4889.4835 LINE MINIMIZER BRACKET: DX 4.76783e-05 0.000953567 DU -0.0701398 38.7382 DUDX -3465.9 503.38 80973.5 PRESSURE: 486 -4980.77 -195.45 -95.0722 -195.45 -5080.74 57.4001 -95.0722 57.4001 -4688.7 GPRESSURE: 486 -4953.59 -200.767 -108.629 -182.693 -5061.48 49.4067 -88.0425 44.0692 -4654.54 ENERGY: 486 2294.8703 3590.6385 5877.2995 16.3104 -83927.1918 10.8365 0.0000 0.0000 0.0000 -72137.2367 0.0000 -72137.2367 -72137.2367 0.0000 -4916.7360 -4889.8699 329585.6008 -4916.7360 -4889.8699 LINE MINIMIZER BRACKET: DX 4.16007e-05 6.07762e-06 DU -0.079592 0.0094522 DUDX -3465.9 -2.93997 503.38 LINE MINIMIZER REDUCING GRADIENT FROM 66217.4 TO 66.2174 PRESSURE: 487 -4999.23 -195.358 -102.175 -195.358 -5093.05 56.4733 -102.175 56.4733 -4695.44 GPRESSURE: 487 -4953.9 -198.072 -118.093 -182.135 -5051.24 53.9796 -99.4357 48.8719 -4639.67 ENERGY: 487 2297.7873 3584.8661 5875.2572 16.4929 -83965.1725 26.7843 0.0000 0.0000 0.0000 -72163.9846 0.0000 -72163.9846 -72163.9846 0.0000 -4929.2397 -4881.6043 329585.6008 -4929.2397 -4881.6043 PRESSURE: 488 -5023.07 -194.935 -109.331 -194.935 -5110.57 55.7738 -109.331 55.7738 -4708.24 GPRESSURE: 488 -4955.19 -195.13 -127.728 -181.277 -5041.88 58.865 -110.983 53.9489 -4626.65 ENERGY: 488 2309.4124 3582.4833 5873.3482 16.8179 -84003.8104 43.4186 0.0000 0.0000 0.0000 -72178.3298 0.0000 -72178.3298 -72178.3298 0.0000 -4947.2903 -4874.5723 329585.6008 -4947.2903 -4874.5723 PRESSURE: 489 -5085.93 -193.478 -123.624 -193.478 -5160.25 55.187 -123.624 55.187 -4751.6 GPRESSURE: 489 -4959.7 -188.862 -147.384 -179.049 -5024.75 69.7192 -134.397 65.1065 -4605.79 ENERGY: 489 2358.8206 3587.8905 5869.9343 17.9151 -84082.4831 78.8609 0.0000 0.0000 0.0000 -72169.0617 0.0000 -72169.0617 -72169.0617 0.0000 -4999.2573 -4863.4174 329585.6008 -4999.2573 -4863.4174 LINE MINIMIZER BRACKET: DX 0.00049987 0.00099974 DU -14.3453 9.26816 DUDX -41162.8 -16032.7 34521.8 PRESSURE: 490 -5040.81 -194.543 -113.912 -194.543 -5124.19 55.4554 -113.912 55.4554 -4719.4 GPRESSURE: 490 -4956.37 -193.178 -133.953 -180.626 -5036.22 62.13 -118.405 57.3206 -4619.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 2321.2884 3582.7282 5872.2081 17.0997 -84028.5311 54.3263 0.0000 0.0000 0.0000 -72180.8804 0.0000 -72180.8804 -72180.8804 0.0000 -4961.4684 -4870.6267 329585.6008 -4961.4684 -4870.6267 LINE MINIMIZER BRACKET: DX 0.000316729 0.000683011 DU -2.5506 11.8188 DUDX -16032.7 -62.7689 34521.8 LINE MINIMIZER REDUCING GRADIENT FROM 97363.1 TO 97.3631 PRESSURE: 491 -5040.26 -189.261 -116.823 -189.261 -5132.36 54.4155 -116.823 54.4155 -4719.62 GPRESSURE: 491 -4953.35 -187.608 -131.736 -176.162 -5040.27 64.5949 -116.818 58.7136 -4614.71 ENERGY: 491 2320.6890 3577.8714 5870.0330 16.6582 -84073.4580 72.6636 0.0000 0.0000 0.0000 -72215.5428 0.0000 -72215.5428 -72215.5428 0.0000 -4964.0808 -4869.4445 329585.6008 -4964.0808 -4869.4445 PRESSURE: 492 -5046.06 -183.652 -119.761 -183.652 -5147.22 53.7672 -119.761 53.7672 -4726.43 GPRESSURE: 492 -4950.92 -181.738 -129.757 -171.419 -5045.07 67.5485 -115.512 60.5903 -4611.17 ENERGY: 492 2326.1500 3575.1837 5867.9375 16.3229 -84119.3340 91.8952 0.0000 0.0000 0.0000 -72241.8447 0.0000 -72241.8447 -72241.8447 0.0000 -4973.2382 -4869.0543 329585.6008 -4973.2382 -4869.0543 PRESSURE: 493 -5075.54 -171.579 -125.931 -171.579 -5195.44 53.4313 -125.931 53.4313 -4758.82 GPRESSURE: 493 -4946.55 -169.211 -126.77 -161.2 -5055.34 74.7644 -113.93 65.6292 -4606.21 ENERGY: 493 2355.4406 3576.3111 5863.9836 15.9748 -84213.0240 133.2633 0.0000 0.0000 0.0000 -72268.0505 0.0000 -72268.0505 -72268.0505 0.0000 -5009.9315 -4869.3671 329585.6008 -5009.9315 -4869.3671 PRESSURE: 494 -5206.66 -143.885 -139.629 -143.885 -5365.05 55.8969 -139.629 55.8969 -4897.42 GPRESSURE: 494 -4939.26 -140.794 -124.687 -137.66 -5077.63 94.1867 -114.939 80.5825 -4603.33 ENERGY: 494 2489.5754 3604.5392 5857.0156 16.5983 -84409.0708 229.4947 0.0000 0.0000 0.0000 -72211.8475 0.0000 -72211.8475 -72211.8475 0.0000 -5156.3776 -4873.4059 329585.6008 -5156.3776 -4873.4059 LINE MINIMIZER BRACKET: DX 0.00080165 0.0016033 DU -26.2057 56.2029 DUDX -54531.6 -10640.6 81896.3 PRESSURE: 495 -5085.83 -168.619 -127.424 -168.619 -5210.23 53.4574 -127.424 53.4574 -4769.79 GPRESSURE: 495 -4945.6 -166.156 -126.252 -158.691 -5057.89 76.6203 -113.762 66.9797 -4605.29 ENERGY: 495 2365.8183 3577.8173 5863.1080 15.9562 -84235.2014 143.4931 0.0000 0.0000 0.0000 -72269.0085 0.0000 -72269.0085 -72269.0085 0.0000 -5021.9482 -4869.5907 329585.6008 -5021.9482 -4869.5907 LINE MINIMIZER BRACKET: DX 0.000186673 0.00141663 DU -0.957992 57.1609 DUDX -10640.6 -226.623 81896.3 PRESSURE: 496 -5094.54 -166.257 -128.552 -166.257 -5222.21 53.6589 -128.552 53.6589 -4779.12 GPRESSURE: 496 -4944.94 -163.726 -125.886 -156.682 -5059.71 78.233 -113.657 68.2065 -4604.8 ENERGY: 496 2374.6008 3579.2736 5862.4549 15.9580 -84252.1425 151.4159 0.0000 0.0000 0.0000 -72268.4393 0.0000 -72268.4393 -72268.4393 0.0000 -5031.9588 -4869.8159 329585.6008 -5031.9588 -4869.8159 LINE MINIMIZER BRACKET: DX 0.000186673 0.000141663 DU -0.957992 0.569147 DUDX -10640.6 -226.623 7731.76 PRESSURE: 497 -5086.67 -168.374 -127.531 -168.374 -5211.4 53.485 -127.531 53.485 -4770.72 GPRESSURE: 497 -4945.53 -165.905 -126.209 -158.481 -5058.08 76.7891 -113.746 67.1088 -4605.26 ENERGY: 497 2366.6613 3577.9507 5863.0423 15.9558 -84236.9031 144.2791 0.0000 0.0000 0.0000 -72269.0140 0.0000 -72269.0140 -72269.0140 0.0000 -5022.9288 -4869.6246 329585.6008 -5022.9288 -4869.6246 LINE MINIMIZER BRACKET: DX 1.41663e-05 0.000127497 DU -0.00553237 0.574679 DUDX -226.623 566.717 7731.76 PRESSURE: 498 -5086.43 -168.446 -127.499 -168.446 -5211.06 53.4707 -127.499 53.4707 -4770.43 GPRESSURE: 498 -4945.56 -165.979 -126.22 -158.543 -5058.03 76.7332 -113.749 67.064 -4605.26 ENERGY: 498 2366.4109 3577.9109 5863.0617 15.9559 -84236.4021 144.0463 0.0000 0.0000 0.0000 -72269.0163 0.0000 -72269.0163 -72269.0163 0.0000 -5022.6410 -4869.6178 329585.6008 -5022.6410 -4869.6178 LINE MINIMIZER BRACKET: DX 9.97287e-06 4.19341e-06 DU -0.00786206 0.00232969 DUDX -226.623 331.911 566.717 PRESSURE: 499 -5086.34 -168.47 -127.492 -168.47 -5210.94 53.4722 -127.492 53.4722 -4770.34 GPRESSURE: 499 -4945.57 -166.004 -126.23 -158.563 -5058.01 76.7196 -113.756 67.0545 -4605.27 ENERGY: 499 2366.3229 3577.8970 5863.0686 15.9559 -84236.2259 143.9643 0.0000 0.0000 0.0000 -72269.0172 0.0000 -72269.0172 -72269.0172 0.0000 -5022.5401 -4869.6159 329585.6008 -5022.5401 -4869.6159 LINE MINIMIZER BRACKET: DX 8.49548e-06 1.47739e-06 DU -0.00874336 0.000881296 DUDX -226.623 249.145 331.911 PRESSURE: 500 -5086.29 -168.484 -127.486 -168.484 -5210.86 53.4749 -127.486 53.4749 -4770.29 GPRESSURE: 500 -4945.58 -166.018 -126.233 -158.575 -5057.99 76.7142 -113.757 67.051 -4605.27 TIMING: 500 CPU: 5.42842, 0.00988666/step Wall: 5.42842, 0.00988664/step, 0.00961201 hours remaining, 3562.230469 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 2366.2723 3577.8890 5863.0725 15.9560 -84236.1237 143.9172 0.0000 0.0000 0.0000 -72269.0168 0.0000 -72269.0168 -72269.0168 0.0000 -5022.4811 -4869.6135 329585.6008 -5022.4811 -4869.6135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 LINE MINIMIZER BRACKET: DX 8.49548e-07 1.47739e-06 DU -0.000419199 0.000881296 DUDX 201.534 249.145 331.911 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 0.004 seconds, 3562.230 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.051 seconds, 3562.230 MB of memory in use PRESSURE: 501 -5086.34 -168.47 -127.492 -168.47 -5210.94 53.4722 -127.492 53.4722 -4770.34 GPRESSURE: 501 -4945.57 -166.004 -126.23 -158.563 -5058.01 76.7196 -113.756 67.0545 -4605.27 ENERGY: 501 2366.3229 3577.8970 5863.0686 15.9559 -84236.2259 143.9643 0.0000 0.0000 0.0000 -72269.0172 0.0000 -72269.0172 -72269.0172 0.0000 -5022.5401 -4869.6159 329585.6008 -5022.5401 -4869.6159 LINE MINIMIZER REDUCING GRADIENT FROM 196568 TO 196.568 PRESSURE: 502 -5090.29 -199.796 -127.594 -199.796 -5168.12 74.4095 -127.594 74.4095 -4753.1 GPRESSURE: 502 -4941.05 -194.775 -136.338 -183.683 -5022.68 86.1907 -116.531 81.5739 -4596.29 ENERGY: 502 2353.4302 3569.7516 5856.8590 14.0245 -84370.5602 206.4268 0.0000 0.0000 0.0000 -72370.0681 0.0000 -72370.0681 -72370.0681 0.0000 -5003.8377 -4853.3413 329585.6008 -5003.8377 -4853.3413 PRESSURE: 503 -5143.99 -228.807 -130.022 -228.807 -5176.54 99.4507 -130.022 99.4507 -4789.62 GPRESSURE: 503 -4938.64 -221.592 -150.085 -207.04 -4991.43 100.512 -123.135 100.619 -4596.06 ENERGY: 503 2409.9499 3579.9593 5851.5106 13.7752 -84510.3094 278.5742 0.0000 0.0000 0.0000 -72376.5402 0.0000 -72376.5402 -72376.5402 0.0000 -5036.7160 -4842.0405 329585.6008 -5036.7160 -4842.0405 PRESSURE: 504 -5392.81 -278.477 -144.666 -278.477 -5339.89 161.827 -144.666 161.827 -5017.29 GPRESSURE: 504 -4928.52 -267.71 -190.563 -246.961 -4932.52 144.825 -149.832 152.844 -4614.29 ENERGY: 504 2734.0629 3656.8266 5843.3228 18.5121 -84806.0598 460.5777 0.0000 0.0000 0.0000 -72092.7577 0.0000 -72092.7577 -72092.7577 0.0000 -5249.9963 -4825.1082 329585.6008 -5249.9963 -4825.1082 LINE MINIMIZER BRACKET: DX 0.000751082 0.00150216 DU -6.47214 283.783 DUDX -72141.1 55383.9 326812 PRESSURE: 505 -5114.64 -216.533 -128.643 -216.533 -5166.78 88.1106 -128.643 88.1106 -4767.29 GPRESSURE: 505 -4939.46 -210.234 -143.657 -197.144 -5004.64 93.6932 -119.776 91.8106 -4595.16 ENERGY: 505 2376.9575 3573.2711 5853.7199 13.6722 -84449.1604 246.0518 0.0000 0.0000 0.0000 -72385.4880 0.0000 -72385.4880 -72385.4880 0.0000 -5016.2388 -4846.4196 329585.6008 -5016.2388 -4846.4196 LINE MINIMIZER BRACKET: DX 0.000426104 0.000324978 DU -15.4199 8.94772 DUDX -72141.1 -277.016 55383.9 PRESSURE: 506 -5117.16 -217.749 -128.766 -217.749 -5167.35 89.2012 -128.766 89.2012 -4769.06 GPRESSURE: 506 -4939.37 -211.354 -144.272 -198.118 -5003.3 94.3224 -120.085 92.645 -4595.16 ENERGY: 506 2379.6698 3573.7834 5853.4918 13.6680 -84455.2235 249.2109 0.0000 0.0000 0.0000 -72385.3996 0.0000 -72385.3996 -72385.3996 0.0000 -5017.8544 -4845.9433 329585.6008 -5017.8544 -4845.9433 LINE MINIMIZER BRACKET: DX 0.000426104 3.24978e-05 DU -15.4199 0.0883102 DUDX -72141.1 -277.016 5252.45 PRESSURE: 507 -5114.88 -216.657 -128.657 -216.657 -5166.84 88.2163 -128.657 88.2163 -4767.46 GPRESSURE: 507 -4939.45 -210.348 -143.72 -197.243 -5004.5 93.7527 -119.808 91.8905 -4595.15 ENERGY: 507 2377.2229 3573.3207 5853.6970 13.6717 -84449.7636 246.3668 0.0000 0.0000 0.0000 -72385.4845 0.0000 -72385.4845 -72385.4845 0.0000 -5016.3929 -4846.3684 329585.6008 -5016.3929 -4846.3684 LINE MINIMIZER BRACKET: DX 0.000426104 3.24978e-06 DU -15.4199 0.00347795 DUDX -72141.1 -277.016 275.828 PRESSURE: 508 -5114.66 -216.541 -128.648 -216.541 -5166.78 88.1143 -128.648 88.1143 -4767.31 GPRESSURE: 508 -4939.46 -210.241 -143.667 -197.15 -5004.62 93.6921 -119.783 91.8117 -4595.15 ENERGY: 508 2376.9847 3573.2762 5853.7175 13.6722 -84449.2177 246.0841 0.0000 0.0000 0.0000 -72385.4829 0.0000 -72385.4829 -72385.4829 0.0000 -5016.2489 -4846.4087 329585.6008 -5016.2489 -4846.4087 LINE MINIMIZER BRACKET: DX 0.000426104 3.34109e-07 DU -15.4199 0.00503043 DUDX -72141.1 -277.016 -220.187 PRESSURE: 509 -5114.64 -216.533 -128.643 -216.533 -5166.78 88.1106 -128.643 88.1106 -4767.29 GPRESSURE: 509 -4939.46 -210.234 -143.657 -197.144 -5004.64 93.6932 -119.776 91.8106 -4595.16 ENERGY: 509 2376.9575 3573.2711 5853.7199 13.6722 -84449.1605 246.0518 0.0000 0.0000 0.0000 -72385.4880 0.0000 -72385.4880 -72385.4880 0.0000 -5016.2388 -4846.4196 329585.6008 -5016.2388 -4846.4196 LINE MINIMIZER REDUCING GRADIENT FROM 175407 TO 175.407 PRESSURE: 510 -5032.84 -188.414 -138.481 -188.414 -5095.85 98.7048 -138.481 98.7048 -4715.84 GPRESSURE: 510 -4881.99 -185.389 -153.256 -172.282 -4975.65 98.7336 -125.346 96.19 -4574.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 2357.5596 3572.8260 5848.1702 13.8739 -84578.3038 314.6898 0.0000 0.0000 0.0000 -72471.1843 0.0000 -72471.1843 -72471.1843 0.0000 -4948.1771 -4810.5527 329585.6008 -4948.1771 -4810.5527 PRESSURE: 511 -4999.42 -159.643 -149.186 -159.643 -5073.05 109.251 -149.186 109.251 -4715.64 GPRESSURE: 511 -4827.5 -160.876 -165.442 -147.679 -4950 105.002 -133.393 101.427 -4562.31 ENERGY: 511 2414.8947 3595.8384 5843.7439 15.1737 -84711.4549 393.2114 0.0000 0.0000 0.0000 -72448.5928 0.0000 -72448.5928 -72448.5928 0.0000 -4929.3689 -4779.9373 329585.6008 -4929.3689 -4779.9373 LINE MINIMIZER BRACKET: DX 0.000794688 0.000794688 DU -85.6963 22.5915 DUDX -175407 -40094.4 97285 PRESSURE: 512 -5018.17 -180.092 -141.495 -180.092 -5084.35 101.843 -141.495 101.843 -4710.59 GPRESSURE: 512 -4865.88 -178.215 -156.533 -165.087 -4967.96 100.477 -127.429 97.6724 -4569.74 ENERGY: 512 2366.3964 3577.1277 5846.7571 14.1444 -84616.8958 336.5636 0.0000 0.0000 0.0000 -72475.9066 0.0000 -72475.9066 -72475.9066 0.0000 -4937.7025 -4801.1940 329585.6008 -4937.7025 -4801.1940 LINE MINIMIZER BRACKET: DX 0.000232497 0.000562191 DU -4.7223 27.3138 DUDX -40094.4 -173.649 97285 LINE MINIMIZER REDUCING GRADIENT FROM 149906 TO 149.906 PRESSURE: 513 -4960.59 -188.583 -130.213 -188.583 -5036.13 100.665 -130.213 100.665 -4656.85 GPRESSURE: 513 -4843.1 -190.52 -138.232 -179.134 -4951.44 98.2167 -112.785 97.1363 -4541.4 ENERGY: 513 2348.1532 3579.1744 5844.0036 14.0045 -84677.3481 367.7995 0.0000 0.0000 0.0000 -72524.2130 0.0000 -72524.2130 -72524.2130 0.0000 -4884.5237 -4778.6458 329585.6008 -4884.5237 -4778.6458 PRESSURE: 514 -4915.02 -197.994 -118.366 -197.994 -4998.07 99.7585 -118.366 99.7585 -4614.74 GPRESSURE: 514 -4822.92 -203.903 -119.758 -194.17 -4935.59 96.433 -97.7897 97.0445 -4515.79 ENERGY: 514 2351.1915 3587.2357 5841.4895 14.0299 -84738.5101 401.0909 0.0000 0.0000 0.0000 -72543.4726 0.0000 -72543.4726 -72543.4726 0.0000 -4842.6090 -4758.1030 329585.6008 -4842.6090 -4758.1030 PRESSURE: 515 -4859.07 -219.571 -93.5978 -219.571 -4952.5 99.043 -93.5978 99.043 -4565.24 GPRESSURE: 515 -4789.53 -233.939 -82.9551 -227.098 -4905.82 94.73 -67.2617 98.5355 -4472.47 ENERGY: 515 2421.4295 3621.4427 5837.1773 14.5922 -84863.1551 474.4818 0.0000 0.0000 0.0000 -72494.0317 0.0000 -72494.0317 -72494.0317 0.0000 -4792.2673 -4722.6092 329585.6008 -4792.2673 -4722.6092 LINE MINIMIZER BRACKET: DX 0.000418883 0.000837766 DU -19.2596 49.4409 DUDX -80906.2 -11360.7 129753 PRESSURE: 516 -4907.32 -199.999 -115.97 -199.999 -4991.66 99.651 -115.97 99.651 -4607.69 GPRESSURE: 516 -4819.18 -206.724 -116.086 -197.307 -4932.5 96.1795 -94.7873 97.1175 -4510.97 ENERGY: 516 2354.3591 3589.5707 5841.0154 14.0551 -84750.8211 408.0090 0.0000 0.0000 0.0000 -72543.8117 0.0000 -72543.8117 -72543.8117 0.0000 -4835.5589 -4754.2162 329585.6008 -4835.5589 -4754.2162 LINE MINIMIZER BRACKET: DX 8.37766e-05 0.000753989 DU -0.33915 49.78 DUDX -11360.7 2620.89 129753 PRESSURE: 517 -4908.75 -199.593 -116.445 -199.593 -4992.87 99.6984 -116.445 99.6984 -4609.03 GPRESSURE: 517 -4819.86 -206.158 -116.811 -196.678 -4933.08 96.2558 -95.3821 97.1289 -4511.9 ENERGY: 517 2353.6692 3589.0929 5841.1078 14.0497 -84748.3780 406.6426 0.0000 0.0000 0.0000 -72543.8159 0.0000 -72543.8159 -72543.8159 0.0000 -4836.8837 -4754.9479 329585.6008 -4836.8837 -4754.9479 LINE MINIMIZER BRACKET: DX 6.73151e-05 1.64615e-05 DU -0.34333 0.00417964 DUDX -11360.7 -128.362 2620.89 LINE MINIMIZER REDUCING GRADIENT FROM 138751 TO 138.751 PRESSURE: 518 -4853.5 -187.674 -128.824 -187.674 -4926.97 91.0254 -128.824 91.0254 -4557.46 GPRESSURE: 518 -4800.8 -198.067 -128.52 -187.642 -4894.17 83.265 -111.328 89.7293 -4492.63 ENERGY: 518 2338.0686 3593.7644 5838.4485 13.4888 -84809.9703 434.1539 0.0000 0.0000 0.0000 -72592.0462 0.0000 -72592.0462 -72592.0462 0.0000 -4779.3118 -4729.2000 329585.6008 -4779.3118 -4729.2000 PRESSURE: 519 -4807.45 -175.906 -141.153 -175.906 -4871.52 83.0501 -141.153 83.0501 -4516.48 GPRESSURE: 519 -4781.95 -190.165 -140.284 -178.801 -4856.71 71.2353 -127.214 83.2307 -4475.73 ENERGY: 519 2336.4800 3603.7740 5835.9860 13.3125 -84872.1070 463.2955 0.0000 0.0000 0.0000 -72619.2591 0.0000 -72619.2591 -72619.2591 0.0000 -4731.8165 -4704.7968 329585.6008 -4731.8165 -4704.7968 PRESSURE: 520 -4743.41 -152.933 -165.436 -152.933 -4791.57 69.8128 -165.436 69.8128 -4466.11 GPRESSURE: 520 -4745.15 -175.018 -163.696 -161.864 -4785.66 50.701 -158.404 73.5716 -4448.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 2374.6899 3639.8080 5831.6644 14.0136 -84998.3425 526.8986 0.0000 0.0000 0.0000 -72611.2681 0.0000 -72611.2681 -72611.2681 0.0000 -4667.0272 -4659.9141 329585.6008 -4667.0272 -4659.9141 LINE MINIMIZER BRACKET: DX 0.000423383 0.000846767 DU -27.2129 7.99097 DUDX -89122.3 -39721.1 58698.2 PRESSURE: 521 -4777.27 -166.516 -151.05 -166.516 -4834.24 77.3162 -151.05 77.3162 -4491.09 GPRESSURE: 521 -4767.14 -183.922 -149.792 -171.834 -4827.39 62.4166 -139.945 78.8402 -4463.82 ENERGY: 521 2345.3180 3615.7614 5834.1421 13.4334 -84922.8285 488.1039 0.0000 0.0000 0.0000 -72626.0697 0.0000 -72626.0697 -72626.0697 0.0000 -4700.8659 -4686.1156 329585.6008 -4700.8659 -4686.1156 LINE MINIMIZER BRACKET: DX 0.000342105 0.000504661 DU -6.81062 14.8016 DUDX -39721.1 82.2378 58698.2 LINE MINIMIZER REDUCING GRADIENT FROM 119092 TO 119.092 PRESSURE: 522 -4745.36 -173.615 -138.437 -173.615 -4819.93 82.1568 -138.437 82.1568 -4452.16 GPRESSURE: 522 -4753.97 -189.823 -141.012 -174.846 -4832.43 66.3839 -133.396 86.2091 -4446.71 ENERGY: 522 2334.1041 3620.4192 5831.7445 13.7595 -84981.3717 514.0911 0.0000 0.0000 0.0000 -72667.2533 0.0000 -72667.2533 -72667.2533 0.0000 -4672.4824 -4677.7031 329585.6008 -4672.4824 -4677.7031 PRESSURE: 523 -4723.4 -179.685 -126.035 -179.685 -4814.77 87.5123 -126.035 87.5123 -4423.05 GPRESSURE: 523 -4742.9 -194.822 -132.62 -176.934 -4838.96 71.0905 -127.173 94.2218 -4432.07 ENERGY: 523 2339.9307 3630.3970 5829.5579 14.3986 -85040.4182 541.3807 0.0000 0.0000 0.0000 -72684.7533 0.0000 -72684.7533 -72684.7533 0.0000 -4653.7409 -4671.3119 329585.6008 -4653.7409 -4671.3119 PRESSURE: 524 -4709.28 -189.099 -101.945 -189.099 -4831.29 99.2263 -101.945 99.2263 -4393.72 GPRESSURE: 524 -4726.95 -202.478 -117.028 -178.682 -4855.79 82.1907 -115.764 111.685 -4409.6 ENERGY: 524 2403.0379 3666.4192 5825.8210 16.6942 -85159.8080 600.0980 0.0000 0.0000 0.0000 -72647.7376 0.0000 -72647.7376 -72647.7376 0.0000 -4644.7629 -4664.1134 329585.6008 -4644.7629 -4664.1134 LINE MINIMIZER BRACKET: DX 0.000444385 0.000888769 DU -17.5 37.0157 DUDX -65947.5 -12394.8 96047.8 PRESSURE: 525 -4719.75 -180.933 -123.249 -180.933 -4814.87 88.7805 -123.249 88.7805 -4417.74 GPRESSURE: 525 -4740.64 -195.838 -130.774 -177.282 -4840.66 72.245 -125.816 96.121 -4429.04 ENERGY: 525 2343.6778 3633.4382 5829.0863 14.5913 -85054.0237 547.8289 0.0000 0.0000 0.0000 -72685.4012 0.0000 -72685.4012 -72685.4012 0.0000 -4650.7884 -4670.1141 329585.6008 -4650.7884 -4670.1141 LINE MINIMIZER BRACKET: DX 0.00010192 0.000786849 DU -0.647928 37.6636 DUDX -12394.8 -50.7097 96047.8 LINE MINIMIZER REDUCING GRADIENT FROM 102125 TO 102.125 PRESSURE: 526 -4696.91 -186.234 -127.877 -186.234 -4780.65 82.3062 -127.877 82.3062 -4397.54 GPRESSURE: 526 -4731.64 -196.935 -133.457 -178.581 -4823.59 69.0841 -133.598 93.8778 -4420.71 ENERGY: 526 2335.4369 3630.8022 5826.9566 14.4732 -85098.5357 566.5969 0.0000 0.0000 0.0000 -72724.2700 0.0000 -72724.2700 -72724.2700 0.0000 -4625.0360 -4658.6439 329585.6008 -4625.0360 -4658.6439 PRESSURE: 527 -4681.63 -191.762 -132.812 -191.762 -4753.88 76.0642 -132.812 76.0642 -4385.76 GPRESSURE: 527 -4723.15 -198.371 -136.545 -180.157 -4807.06 66.2802 -141.739 91.9656 -4414.3 ENERGY: 527 2338.8974 3632.3502 5824.9950 14.4614 -85143.4517 586.5921 0.0000 0.0000 0.0000 -72746.1555 0.0000 -72746.1555 -72746.1555 0.0000 -4607.0886 -4648.1722 329585.6008 -4607.0886 -4648.1722 PRESSURE: 528 -4674.04 -203.089 -143.309 -203.089 -4722.37 64.1537 -143.309 64.1537 -4386.77 GPRESSURE: 528 -4708.01 -201.85 -143.628 -183.747 -4775.4 61.6287 -158.791 89.0022 -4406.6 ENERGY: 528 2380.7209 3648.0434 5821.5706 14.7397 -85234.3789 630.3387 0.0000 0.0000 0.0000 -72738.9657 0.0000 -72738.9657 -72738.9657 0.0000 -4594.3964 -4630.0049 329585.6008 -4594.3964 -4630.0049 LINE MINIMIZER BRACKET: DX 0.000464543 0.000929085 DU -21.8856 7.18979 DUDX -65391.7 -28740.8 44474.3 PRESSURE: 529 -4675.01 -196.125 -136.877 -196.125 -4738.14 71.255 -136.877 71.255 -4382.17 GPRESSURE: 529 -4716.93 -199.592 -139.226 -181.443 -4794.55 64.2759 -148.362 90.6341 -4410.38 ENERGY: 529 2349.8296 3636.5241 5823.5671 14.5241 -85179.1273 603.2209 0.0000 0.0000 0.0000 -72751.4614 0.0000 -72751.4614 -72751.4614 0.0000 -4598.4383 -4640.6175 329585.6008 -4598.4383 -4640.6175 LINE MINIMIZER BRACKET: DX 0.000365997 0.000563088 DU -5.3059 12.4957 DUDX -28740.8 104.26 44474.3 PRESSURE: 530 -4675.44 -195.677 -136.462 -195.677 -4739.55 71.7218 -136.462 71.7218 -4382.31 GPRESSURE: 530 -4717.52 -199.456 -138.946 -181.303 -4795.83 64.4598 -147.689 90.7505 -4410.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 2348.4117 3635.9894 5823.7052 14.5151 -85175.5597 601.5230 0.0000 0.0000 0.0000 -72751.4153 0.0000 -72751.4153 -72751.4153 0.0000 -4599.0992 -4641.3589 329585.6008 -4599.0992 -4641.3589 LINE MINIMIZER BRACKET: DX 3.65997e-05 0.000563088 DU -0.0460766 12.4957 DUDX -2779.41 104.26 44474.3 PRESSURE: 531 -4675.04 -196.091 -136.835 -196.091 -4738.28 71.3041 -136.835 71.3041 -4382.18 GPRESSURE: 531 -4716.98 -199.59 -139.198 -181.44 -4794.68 64.2966 -148.294 90.6484 -4410.41 ENERGY: 531 2349.6846 3636.4695 5823.5808 14.5232 -85178.7689 603.0508 0.0000 0.0000 0.0000 -72751.4601 0.0000 -72751.4601 -72751.4601 0.0000 -4598.5004 -4640.6895 329585.6008 -4598.5004 -4640.6895 LINE MINIMIZER BRACKET: DX 3.65997e-06 0.000563088 DU -0.00134731 12.4957 DUDX -184.052 104.26 44474.3 PRESSURE: 532 -4675.01 -196.12 -136.87 -196.12 -4738.15 71.2584 -136.87 71.2584 -4382.17 GPRESSURE: 532 -4716.93 -199.591 -139.22 -181.442 -4794.56 64.2759 -148.351 90.6335 -4410.38 ENERGY: 532 2349.8136 3636.5181 5823.5686 14.5240 -85179.0851 603.2021 0.0000 0.0000 0.0000 -72751.4587 0.0000 -72751.4587 -72751.4587 0.0000 -4598.4419 -4640.6222 329585.6008 -4598.4419 -4640.6222 LINE MINIMIZER BRACKET: DX 4.03898e-07 0.000563088 DU -0.0027442 12.4957 DUDX 72.3906 104.26 44474.3 PRESSURE: 533 -4675.01 -196.125 -136.877 -196.125 -4738.14 71.255 -136.877 71.255 -4382.17 GPRESSURE: 533 -4716.93 -199.592 -139.226 -181.443 -4794.55 64.2759 -148.362 90.6341 -4410.38 ENERGY: 533 2349.8296 3636.5241 5823.5671 14.5241 -85179.1273 603.2209 0.0000 0.0000 0.0000 -72751.4614 0.0000 -72751.4614 -72751.4614 0.0000 -4598.4383 -4640.6175 329585.6008 -4598.4383 -4640.6175 LINE MINIMIZER REDUCING GRADIENT FROM 125313 TO 125.313 PRESSURE: 534 -4678.01 -195.951 -139.038 -195.951 -4729.16 67.3274 -139.038 67.3274 -4364.37 GPRESSURE: 534 -4720.02 -197.114 -134.265 -179.248 -4777.01 64.793 -147.553 88.8592 -4395.61 ENERGY: 534 2341.4410 3630.4076 5821.2180 14.2513 -85222.2495 622.1603 0.0000 0.0000 0.0000 -72792.7713 0.0000 -72792.7713 -72792.7713 0.0000 -4590.5125 -4630.8792 329585.6008 -4590.5125 -4630.8792 PRESSURE: 535 -4689.76 -196.036 -141.535 -196.036 -4729.17 63.182 -141.535 63.182 -4356.77 GPRESSURE: 535 -4723.45 -194.795 -129.586 -177.274 -4760.02 65.4332 -147.052 87.1654 -4383.26 ENERGY: 535 2346.3922 3629.1315 5819.0667 14.1015 -85265.8323 642.6296 0.0000 0.0000 0.0000 -72814.5109 0.0000 -72814.5109 -72814.5109 0.0000 -4591.9003 -4622.2432 329585.6008 -4591.9003 -4622.2432 PRESSURE: 536 -4739.4 -197.048 -147.84 -197.048 -4755 53.659 -147.84 53.659 -4371.67 GPRESSURE: 536 -4731.05 -190.657 -121.38 -173.99 -4726.58 66.4441 -147.392 83.3342 -4365.36 ENERGY: 536 2396.3593 3641.1563 5815.3556 14.2028 -85353.9849 688.3216 0.0000 0.0000 0.0000 -72798.5892 0.0000 -72798.5892 -72798.5892 0.0000 -4622.0236 -4607.6631 329585.6008 -4622.0236 -4607.6631 LINE MINIMIZER BRACKET: DX 0.000407698 0.000815397 DU -21.7396 15.9217 DUDX -77244.2 -29042.5 68060.7 PRESSURE: 537 -4700.9 -196.192 -143.229 -196.192 -4733.2 60.4424 -143.229 60.4424 -4356.98 GPRESSURE: 537 -4725.56 -193.465 -126.959 -176.169 -4749.86 65.7117 -146.949 86.0171 -4376.92 ENERGY: 537 2355.7281 3630.6868 5817.8746 14.0738 -85291.9925 655.6158 0.0000 0.0000 0.0000 -72818.0133 0.0000 -72818.0133 -72818.0133 0.0000 -4597.0254 -4617.4479 329585.6008 -4597.0254 -4617.4479 LINE MINIMIZER BRACKET: DX 0.00024379 0.000571607 DU -3.50241 19.4241 DUDX -29042.5 -123.926 68060.7 LINE MINIMIZER REDUCING GRADIENT FROM 110861 TO 110.861 PRESSURE: 538 -4707.46 -201.32 -140.176 -201.32 -4762.08 68.7673 -140.176 68.7673 -4351.6 GPRESSURE: 538 -4715.65 -197.287 -124.581 -179.169 -4756.79 76.3803 -144.702 95.1823 -4362.15 ENERGY: 538 2351.2425 3619.4463 5815.8923 13.6652 -85329.5380 673.0303 0.0000 0.0000 0.0000 -72856.2614 0.0000 -72856.2614 -72856.2614 0.0000 -4607.0475 -4611.5301 329585.6008 -4607.0475 -4611.5301 PRESSURE: 539 -4722.15 -205.716 -137.531 -205.716 -4799.64 77.5554 -137.531 77.5554 -4355.29 GPRESSURE: 539 -4706.21 -200.625 -122.639 -181.631 -4764.74 87.5927 -142.914 104.853 -4349.17 ENERGY: 539 2359.6274 3612.2194 5814.0684 13.5158 -85367.5214 691.8511 0.0000 0.0000 0.0000 -72876.2395 0.0000 -72876.2395 -72876.2395 0.0000 -4625.6926 -4606.7075 329585.6008 -4625.6926 -4606.7075 PRESSURE: 540 -4775.84 -212.994 -133.579 -212.994 -4900.13 97.2744 -133.579 97.2744 -4390.08 GPRESSURE: 540 -4688.67 -206.434 -120.159 -185.608 -4783.03 112.419 -140.906 126.445 -4328.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 2414.9105 3609.8746 5810.9100 13.9224 -85444.7604 733.8414 0.0000 0.0000 0.0000 -72861.3015 0.0000 -72861.3015 -72861.3015 0.0000 -4688.6846 -4600.1542 329585.6008 -4688.6846 -4600.1542 LINE MINIMIZER BRACKET: DX 0.000428186 0.000856372 DU -19.9781 14.938 DUDX -68036.3 -25225.4 60572.3 PRESSURE: 541 -4734.59 -208.103 -136.165 -208.103 -4825.81 83.1679 -136.165 83.1679 -4361.87 GPRESSURE: 541 -4700.8 -202.492 -121.701 -182.967 -4769.8 94.6804 -142.082 111.01 -4342.47 ENERGY: 541 2370.6268 3609.8414 5813.0659 13.5417 -85390.1778 703.6510 0.0000 0.0000 0.0000 -72879.4509 0.0000 -72879.4509 -72879.4509 0.0000 -4640.7545 -4604.3550 329585.6008 -4640.7545 -4604.3550 LINE MINIMIZER BRACKET: DX 0.00025314 0.000603232 DU -3.21142 18.1494 DUDX -25225.4 99.5085 60572.3 LINE MINIMIZER REDUCING GRADIENT FROM 102632 TO 102.632 PRESSURE: 542 -4753.5 -199.617 -135.064 -199.617 -4829.78 81.5295 -135.064 81.5295 -4401.11 GPRESSURE: 542 -4703.54 -194.835 -125.315 -177.972 -4764.95 89.7831 -144.833 104.94 -4365.52 ENERGY: 542 2366.5115 3597.4924 5811.2488 13.6038 -85425.3705 720.9518 0.0000 0.0000 0.0000 -72915.5622 0.0000 -72915.5622 -72915.5622 0.0000 -4661.4631 -4611.3367 329585.6008 -4661.4631 -4611.3367 PRESSURE: 543 -4780.4 -190.978 -134.008 -190.978 -4841.46 80.2787 -134.008 80.2787 -4448.29 GPRESSURE: 543 -4706.98 -187.221 -129.069 -172.954 -4760.74 85.5085 -147.777 99.4762 -4389.87 ENERGY: 543 2374.2476 3588.8005 5809.6316 13.8250 -85460.8390 739.5059 0.0000 0.0000 0.0000 -72934.8284 0.0000 -72934.8284 -72934.8284 0.0000 -4690.0507 -4619.1993 329585.6008 -4690.0507 -4619.1993 PRESSURE: 544 -4857.92 -173.311 -132.167 -173.311 -4888.02 78.9352 -132.167 78.9352 -4566.79 GPRESSURE: 544 -4715.78 -172.136 -137.123 -162.924 -4754.24 78.8676 -154.377 90.3783 -4442.78 ENERGY: 544 2425.3759 3582.4095 5806.9887 14.7362 -85532.7222 780.4866 0.0000 0.0000 0.0000 -72922.7252 0.0000 -72922.7252 -72922.7252 0.0000 -4770.9119 -4637.6021 329585.6008 -4770.9119 -4637.6021 LINE MINIMIZER BRACKET: DX 0.000432387 0.000864774 DU -19.2662 12.1032 DUDX -63849.3 -24955.1 53256.9 PRESSURE: 545 -4801.75 -185.4 -133.38 -185.4 -4852.99 79.7186 -133.38 79.7186 -4482.72 GPRESSURE: 545 -4709.48 -182.394 -131.573 -169.77 -4758.36 83.1394 -149.784 96.334 -4406.18 ENERGY: 545 2385.4427 3585.1564 5808.7006 14.0494 -85483.6989 752.0640 0.0000 0.0000 0.0000 -72938.2858 0.0000 -72938.2858 -72938.2858 0.0000 -4712.4872 -4624.6761 329585.6008 -4712.4872 -4624.6761 LINE MINIMIZER BRACKET: DX 0.000277022 0.000587752 DU -3.45736 15.5606 DUDX -24955.1 28.7143 53256.9 LINE MINIMIZER REDUCING GRADIENT FROM 100953 TO 100.953 PRESSURE: 546 -4786.98 -188.137 -131.719 -188.137 -4845.08 79.1477 -131.719 79.1477 -4463.92 GPRESSURE: 546 -4695.49 -186.742 -129.516 -174.711 -4755.52 78.5737 -146.6 91.6984 -4381.52 ENERGY: 546 2380.0290 3576.3227 5807.0840 14.1103 -85514.8904 764.6670 0.0000 0.0000 0.0000 -72972.6774 0.0000 -72972.6774 -72972.6774 0.0000 -4698.6601 -4610.8420 329585.6008 -4698.6601 -4610.8420 PRESSURE: 547 -4779.98 -191.476 -129.928 -191.476 -4844.13 78.8439 -129.928 78.8439 -4453.75 GPRESSURE: 547 -4682.37 -191.573 -127.323 -180.13 -4752.69 74.4753 -143.253 87.5815 -4358.98 ENERGY: 547 2386.8610 3571.2970 5805.6131 14.3059 -85546.3320 778.4484 0.0000 0.0000 0.0000 -72989.8066 0.0000 -72989.8066 -72989.8066 0.0000 -4692.6193 -4598.0131 329585.6008 -4692.6193 -4598.0131 PRESSURE: 548 -4789.13 -199.574 -126.652 -199.574 -4864.12 79.5157 -126.652 79.5157 -4459.23 GPRESSURE: 548 -4658.65 -202.221 -123.227 -192.021 -4748.17 68.1599 -136.753 81.3144 -4320.15 ENERGY: 548 2437.3156 3572.6902 5803.1019 15.1080 -85610.2334 809.6100 0.0000 0.0000 0.0000 -72972.4077 0.0000 -72972.4077 -72972.4077 0.0000 -4704.1585 -4575.6532 329585.6008 -4704.1585 -4575.6532 LINE MINIMIZER BRACKET: DX 0.000425232 0.000850463 DU -17.1292 17.3989 DUDX -60490.3 -19972.6 61364.6 PRESSURE: 549 -4779.39 -193.288 -129.027 -193.288 -4846.4 78.8434 -129.027 78.8434 -4451.96 GPRESSURE: 549 -4676.21 -194.067 -126.218 -182.922 -4751.49 72.6737 -141.569 85.7873 -4348.66 ENERGY: 549 2394.7578 3570.2212 5804.9397 14.4527 -85562.0189 785.6957 0.0000 0.0000 0.0000 -72991.9519 0.0000 -72991.9519 -72991.9519 0.0000 -4692.5786 -4592.1201 329585.6008 -4692.5786 -4592.1201 LINE MINIMIZER BRACKET: DX 0.000210063 0.000640401 DU -2.14523 19.5441 DUDX -19972.6 75.5204 61364.6 LINE MINIMIZER REDUCING GRADIENT FROM 110327 TO 110.327 PRESSURE: 550 -4759.09 -186.824 -125.897 -186.824 -4832.02 86.8892 -125.897 86.8892 -4458.92 GPRESSURE: 550 -4673.38 -188.722 -119.024 -176.459 -4746.03 79.7023 -135.119 89.8141 -4364.27 TIMING: 550 CPU: 5.96984, 0.0108284/step Wall: 5.96984, 0.0108284/step, 0.0103772 hours remaining, 3562.230469 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 2387.5670 3565.8947 5802.8914 14.2525 -85597.0514 799.0416 0.0000 0.0000 0.0000 -73027.4042 0.0000 -73027.4042 -73027.4042 0.0000 -4683.3447 -4594.5591 329585.6008 -4683.3447 -4594.5591 PRESSURE: 551 -4746.97 -180.027 -123.032 -180.027 -4825.26 94.8141 -123.032 94.8141 -4474.69 GPRESSURE: 551 -4671.38 -183.072 -112.105 -169.696 -4740.7 86.904 -128.963 93.9689 -4381.76 ENERGY: 551 2392.4402 3565.2402 5801.0336 14.2903 -85632.3696 813.7098 0.0000 0.0000 0.0000 -73045.6556 0.0000 -73045.6556 -73045.6556 0.0000 -4682.3071 -4597.9476 329585.6008 -4682.3071 -4597.9476 PRESSURE: 552 -4746.88 -165.908 -117.984 -165.908 -4835.23 109.792 -117.984 109.792 -4532.55 GPRESSURE: 552 -4669.5 -171.273 -98.9878 -155.764 -4731.08 101.316 -117.401 102.131 -4422.28 ENERGY: 552 2438.4205 3574.9308 5797.8799 15.0415 -85703.9936 847.1116 0.0000 0.0000 0.0000 -73030.6093 0.0000 -73030.6093 -73030.6093 0.0000 -4704.8851 -4607.6162 329585.6008 -4704.8851 -4607.6162 LINE MINIMIZER BRACKET: DX 0.000398615 0.00079723 DU -18.2514 15.0463 DUDX -67311.2 -24278.8 62000.6 PRESSURE: 553 -4743.66 -176.057 -121.58 -176.057 -4824.97 99.1355 -121.58 99.1355 -4487.52 GPRESSURE: 553 -4670.54 -179.749 -108.375 -165.768 -4737.92 90.9524 -125.666 96.2822 -4392.5 ENERGY: 553 2400.4879 3566.4846 5800.0710 14.4125 -85652.4208 822.5524 0.0000 0.0000 0.0000 -73048.4125 0.0000 -73048.4125 -73048.4125 0.0000 -4685.3826 -4600.3227 329585.6008 -4685.3826 -4600.3227 LINE MINIMIZER BRACKET: DX 0.000224274 0.000572955 DU -2.75688 17.8032 DUDX -24278.8 -45.5122 62000.6 LINE MINIMIZER REDUCING GRADIENT FROM 97705.2 TO 97.7052 PRESSURE: 554 -4734.24 -175.999 -123.878 -175.999 -4808.02 93.7394 -123.878 93.7394 -4461.38 GPRESSURE: 554 -4676.26 -183.098 -109.904 -169.266 -4732.45 87.9461 -126.357 89.3904 -4378.82 ENERGY: 554 2391.1026 3567.2705 5798.4040 14.4368 -85687.8051 835.0772 0.0000 0.0000 0.0000 -73081.5139 0.0000 -73081.5139 -73081.5139 0.0000 -4667.8822 -4595.8417 329585.6008 -4667.8822 -4595.8417 PRESSURE: 555 -4731.85 -175.909 -126.641 -175.909 -4798.22 88.5893 -126.641 88.5893 -4442.95 GPRESSURE: 555 -4682.35 -186.347 -111.86 -172.675 -4727.49 85.3364 -127.493 82.8076 -4366.59 ENERGY: 555 2392.0416 3571.5279 5796.9260 14.6125 -85723.4925 848.8451 0.0000 0.0000 0.0000 -73099.5394 0.0000 -73099.5394 -73099.5394 0.0000 -4657.6715 -4592.1467 329585.6008 -4657.6715 -4592.1467 PRESSURE: 556 -4748.48 -175.858 -133.314 -175.858 -4800.19 78.5306 -133.314 78.5306 -4428.9 GPRESSURE: 556 -4695.9 -192.749 -116.785 -179.451 -4719.35 80.7492 -130.873 70.0453 -4346.23 ENERGY: 556 2424.8839 3590.4687 5794.5372 15.4230 -85795.8908 880.1709 0.0000 0.0000 0.0000 -73090.4071 0.0000 -73090.4071 -73090.4071 0.0000 -4659.1908 -4587.1583 329585.6008 -4659.1908 -4587.1583 LINE MINIMIZER BRACKET: DX 0.00041644 0.00083288 DU -18.0256 9.13232 DUDX -61512.2 -25297.3 47296.8 PRESSURE: 557 -4734.4 -175.855 -128.731 -175.855 -4795.66 85.0106 -128.731 85.0106 -4434.58 GPRESSURE: 557 -4686.86 -188.581 -113.358 -175.026 -4724.41 83.6075 -128.448 78.2659 -4358.87 ENERGY: 557 2398.8078 3576.5551 5796.0068 14.8253 -85748.5881 859.1933 0.0000 0.0000 0.0000 -73103.1997 0.0000 -73103.1997 -73103.1997 0.0000 -4654.8807 -4590.0463 329585.6008 -4654.8807 -4590.0463 LINE MINIMIZER BRACKET: DX 0.000290519 0.000542362 DU -3.66032 12.7926 DUDX -25297.3 -8.91838 47296.8 LINE MINIMIZER REDUCING GRADIENT FROM 74404.1 TO 74.4041 PRESSURE: 558 -4716.5 -172.642 -120.864 -172.642 -4766.7 87.4723 -120.864 87.4723 -4413.16 GPRESSURE: 558 -4681.88 -185.793 -109.741 -173.192 -4718.37 86.4923 -122.971 80.6659 -4350.07 ENERGY: 558 2388.6730 3581.3955 5795.1946 14.6144 -85780.2106 868.6354 0.0000 0.0000 0.0000 -73131.6978 0.0000 -73131.6978 -73131.6978 0.0000 -4632.1162 -4583.4390 329585.6008 -4632.1162 -4583.4390 PRESSURE: 559 -4703.83 -168.919 -113.099 -168.919 -4743.14 89.8977 -113.099 89.8977 -4397.71 GPRESSURE: 559 -4677.04 -182.55 -106.196 -170.895 -4712.65 89.4833 -117.603 83.1432 -4342.52 ENERGY: 559 2386.7342 3589.0165 5794.5295 14.5029 -85811.9913 879.0105 0.0000 0.0000 0.0000 -73148.1976 0.0000 -73148.1976 -73148.1976 0.0000 -4614.8935 -4577.4039 329585.6008 -4614.8935 -4577.4039 PRESSURE: 560 -4694.85 -160.426 -98.3848 -160.426 -4712.58 95.2821 -98.3848 95.2821 -4384.27 GPRESSURE: 560 -4668.37 -175.197 -99.8221 -165.347 -4702.55 96.4468 -107.706 88.9416 -4330.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 2407.4179 3612.6187 5793.6260 14.5823 -85876.1926 902.5848 0.0000 0.0000 0.0000 -73145.3629 0.0000 -73145.3629 -73145.3629 0.0000 -4597.2345 -4567.2192 329585.6008 -4597.2345 -4567.2192 LINE MINIMIZER BRACKET: DX 0.0004626 0.000925201 DU -16.4999 2.83472 DUDX -48578.4 -22762 28894.7 PRESSURE: 561 -4697.09 -165.313 -106.528 -165.313 -4726.98 92.2091 -106.528 92.2091 -4388.89 GPRESSURE: 561 -4672.96 -179.42 -103.323 -168.572 -4708.01 92.4233 -113.158 85.5878 -4336.76 ENERGY: 561 2391.8148 3598.0421 5794.0624 14.4878 -85840.1479 888.9327 0.0000 0.0000 0.0000 -73152.8080 0.0000 -73152.8080 -73152.8080 0.0000 -4604.3200 -4572.5787 329585.6008 -4604.3200 -4572.5787 LINE MINIMIZER BRACKET: DX 0.000407719 0.000517482 DU -4.61038 7.4451 DUDX -22762 -5.88999 28894.7 LINE MINIMIZER REDUCING GRADIENT FROM 87427.7 TO 87.4277 PRESSURE: 562 -4673.94 -160.84 -105.821 -160.84 -4705.48 90.8284 -105.821 90.8284 -4384.72 GPRESSURE: 562 -4667 -172.913 -105.914 -163.528 -4706.32 94.3487 -112.759 86.573 -4354.86 ENERGY: 562 2382.0355 3603.9848 5792.8705 13.8779 -85874.7094 899.5541 0.0000 0.0000 0.0000 -73182.3866 0.0000 -73182.3866 -73182.3866 0.0000 -4588.0439 -4576.0622 329585.6008 -4588.0439 -4576.0622 PRESSURE: 563 -4656.97 -156.322 -105.292 -156.322 -4690.33 89.7 -105.292 89.7 -4387.63 GPRESSURE: 563 -4661.36 -166.452 -108.642 -158.504 -4705.14 96.7772 -112.58 87.9881 -4374.49 ENERGY: 563 2381.0267 3613.1417 5791.8209 13.4490 -85909.5728 911.2002 0.0000 0.0000 0.0000 -73198.9343 0.0000 -73198.9343 -73198.9343 0.0000 -4578.3112 -4580.3340 329585.6008 -4578.3112 -4580.3340 PRESSURE: 564 -4641.33 -146.999 -104.732 -146.999 -4678.39 87.9948 -104.732 87.9948 -4413.93 GPRESSURE: 564 -4650.73 -153.511 -114.456 -148.291 -4703.57 102.84 -112.844 91.8729 -4417.56 ENERGY: 564 2405.2287 3641.1062 5790.1544 13.1219 -85979.7387 937.5988 0.0000 0.0000 0.0000 -73192.5287 0.0000 -73192.5287 -73192.5287 0.0000 -4577.8855 -4590.6193 329585.6008 -4577.8855 -4590.6193 LINE MINIMIZER BRACKET: DX 0.000412995 0.000825989 DU -16.5477 6.40568 DUDX -55674.3 -23978.3 39335 PRESSURE: 565 -4648.1 -152.834 -104.984 -152.834 -4682.88 89.017 -104.984 89.017 -4394.27 GPRESSURE: 565 -4657.15 -161.56 -110.759 -154.666 -4704.37 98.9346 -112.567 89.3283 -4390.08 ENERGY: 565 2386.0664 3622.1942 5791.1233 13.2430 -85935.9402 920.6839 0.0000 0.0000 0.0000 -73202.6294 0.0000 -73202.6294 -73202.6294 0.0000 -4575.0843 -4583.8644 329585.6008 -4575.0843 -4583.8644 LINE MINIMIZER BRACKET: DX 0.000312065 0.000513924 DU -3.69506 10.1007 DUDX -23978.3 -52.8778 39335 LINE MINIMIZER REDUCING GRADIENT FROM 90302 TO 90.302 PRESSURE: 566 -4651.95 -153.82 -104.575 -153.82 -4683.07 84.7969 -104.575 84.7969 -4369.59 GPRESSURE: 566 -4672.86 -159.312 -108.649 -153.614 -4708.57 98.0435 -107.457 89.6562 -4381.95 ENERGY: 566 2379.1751 3623.7505 5789.9512 12.9849 -85968.1905 930.9142 0.0000 0.0000 0.0000 -73231.4146 0.0000 -73231.4146 -73231.4146 0.0000 -4568.2064 -4587.7948 329585.6008 -4568.2064 -4587.7948 PRESSURE: 567 -4662.64 -155.019 -104.307 -155.019 -4689.57 80.1134 -104.307 80.1134 -4353.04 GPRESSURE: 567 -4689.04 -157.371 -106.822 -152.862 -4712.97 96.8978 -102.641 89.6577 -4375.94 ENERGY: 567 2382.5666 3628.8251 5788.9147 12.8626 -86000.7251 942.2266 0.0000 0.0000 0.0000 -73245.3296 0.0000 -73245.3296 -73245.3296 0.0000 -4568.4167 -4592.6514 329585.6008 -4568.4167 -4592.6514 PRESSURE: 568 -4704.53 -157.903 -103.944 -157.903 -4721.66 69.8846 -103.944 69.8846 -4343.42 GPRESSURE: 568 -4722.75 -154.218 -103.712 -152.063 -4722.46 94.3241 -93.6225 89.1368 -4369.51 ENERGY: 568 2420.1715 3649.5566 5787.2511 13.0357 -86066.5044 968.1645 0.0000 0.0000 0.0000 -73228.3250 0.0000 -73228.3250 -73228.3250 0.0000 -4589.8690 -4604.9082 329585.6008 -4589.8690 -4604.9082 LINE MINIMIZER BRACKET: DX 0.000401448 0.000802896 DU -13.915 17.0046 DUDX -53133.7 -15939.2 58638.2 PRESSURE: 569 -4669.33 -155.573 -104.212 -155.573 -4694.29 78.0897 -104.212 78.0897 -4348.45 GPRESSURE: 569 -4696.13 -156.603 -106.094 -152.602 -4714.9 96.4578 -100.637 89.6816 -4374.04 ENERGY: 569 2387.1764 3632.0858 5788.5113 12.8524 -86014.7912 947.4203 0.0000 0.0000 0.0000 -73246.7451 0.0000 -73246.7451 -73246.7451 0.0000 -4570.6884 -4595.0241 329585.6008 -4570.6884 -4595.0241 LINE MINIMIZER BRACKET: DX 0.000172389 0.000630508 DU -1.4155 18.4201 DUDX -15939.2 46.8585 58638.2 LINE MINIMIZER REDUCING GRADIENT FROM 74857.6 TO 74.8576 PRESSURE: 570 -4665.7 -147.874 -109.352 -147.874 -4694.53 77.7009 -109.352 77.7009 -4345.31 GPRESSURE: 570 -4694.73 -147.23 -109.839 -143.899 -4712.56 90.5658 -103.316 86.4548 -4373.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 2380.1564 3629.8938 5787.1521 12.7156 -86038.3431 955.2610 0.0000 0.0000 0.0000 -73273.1642 0.0000 -73273.1642 -73273.1642 0.0000 -4568.5116 -4593.6343 329585.6008 -4568.5116 -4593.6343 PRESSURE: 571 -4667.98 -139.902 -114.559 -139.902 -4700.7 77.4366 -114.559 77.4366 -4347.89 GPRESSURE: 571 -4693.99 -137.637 -113.755 -134.979 -4710.65 85.0302 -106.146 83.5333 -4373.96 ENERGY: 571 2381.4318 3630.3571 5785.9215 12.7220 -86062.0605 963.9860 0.0000 0.0000 0.0000 -73287.6422 0.0000 -73287.6422 -73287.6422 0.0000 -4572.1894 -4592.8672 329585.6008 -4572.1894 -4592.8672 PRESSURE: 572 -4690.06 -123.107 -125.384 -123.107 -4730.4 77.0489 -125.384 77.0489 -4370.78 GPRESSURE: 572 -4694.16 -117.766 -122.342 -116.411 -4707.73 74.7387 -112.501 78.3231 -4377.65 ENERGY: 572 2408.8399 3639.2721 5783.8540 13.1715 -86110.0218 984.1461 0.0000 0.0000 0.0000 -73280.7382 0.0000 -73280.7382 -73280.7382 0.0000 -4597.0830 -4593.1768 329585.6008 -4597.0830 -4593.1768 LINE MINIMIZER BRACKET: DX 0.000431333 0.000862666 DU -14.478 6.90402 DUDX -47291.4 -19703.2 35605.9 PRESSURE: 573 -4673.05 -134.072 -118.363 -134.072 -4708.55 77.239 -118.363 77.239 -4353.37 GPRESSURE: 573 -4693.69 -130.693 -116.709 -128.498 -4709.42 81.2133 -108.322 81.5473 -4374.87 ENERGY: 573 2387.3813 3632.3050 5785.1258 12.8147 -86078.9991 970.7362 0.0000 0.0000 0.0000 -73290.6362 0.0000 -73290.6362 -73290.6362 0.0000 -4578.3250 -4592.6621 329585.6008 -4578.3250 -4592.6621 LINE MINIMIZER BRACKET: DX 0.000306741 0.000555926 DU -2.99395 9.89797 DUDX -19703.2 -61.7665 35605.9 LINE MINIMIZER REDUCING GRADIENT FROM 72523.8 TO 72.5238 PRESSURE: 574 -4676.77 -139.886 -119.979 -139.886 -4700.2 78.73 -119.979 78.73 -4355.29 GPRESSURE: 574 -4687.27 -136.715 -118.631 -134.691 -4698.17 75.5698 -109.491 78.8295 -4374.78 ENERGY: 574 2382.9984 3625.3311 5783.8383 12.8255 -86098.0934 977.1393 0.0000 0.0000 0.0000 -73315.9608 0.0000 -73315.9608 -73315.9608 0.0000 -4577.4182 -4586.7391 329585.6008 -4577.4182 -4586.7391 PRESSURE: 575 -4686.11 -145.298 -121.857 -145.298 -4697.38 80.3831 -121.857 80.3831 -4362.72 GPRESSURE: 575 -4681.31 -142.441 -120.832 -140.564 -4687.43 70.2893 -110.915 76.4456 -4375.56 ENERGY: 575 2386.5789 3620.5437 5782.6874 12.9637 -86117.3169 984.3698 0.0000 0.0000 0.0000 -73330.1735 0.0000 -73330.1735 -73330.1735 0.0000 -4582.0691 -4581.4370 329585.6008 -4582.0691 -4581.4370 PRESSURE: 576 -4722.09 -155.553 -126.322 -155.553 -4708.7 84.6369 -126.322 84.6369 -4394.63 GPRESSURE: 576 -4671.15 -153.629 -126.017 -152.005 -4667.88 61.2686 -114.476 73.163 -4380.32 ENERGY: 576 2417.6428 3617.5010 5780.7976 13.6172 -86156.5542 1001.3535 0.0000 0.0000 0.0000 -73325.6421 0.0000 -73325.6421 -73325.6421 0.0000 -4608.4722 -4573.1167 329585.6008 -4608.4722 -4573.1167 LINE MINIMIZER BRACKET: DX 0.00042572 0.000851441 DU -14.2127 4.53141 DUDX -46565.1 -20606.7 31373.8 PRESSURE: 577 -4697.64 -149.498 -123.461 -149.498 -4699.27 81.9367 -123.461 81.9367 -4372.71 GPRESSURE: 577 -4677 -146.959 -122.712 -145.187 -4679.46 66.474 -112.165 74.9252 -4376.97 ENERGY: 577 2395.1047 3618.2936 5781.8708 13.1636 -86132.8182 990.7126 0.0000 0.0000 0.0000 -73333.6729 0.0000 -73333.6729 -73333.6729 0.0000 -4589.8754 -4577.8092 329585.6008 -4589.8754 -4577.8092 LINE MINIMIZER BRACKET: DX 0.000338338 0.000513102 DU -3.49943 8.03083 DUDX -20606.7 34.0791 31373.8 LINE MINIMIZER REDUCING GRADIENT FROM 87290.9 TO 87.2909 PRESSURE: 578 -4712.49 -149.988 -128.088 -149.988 -4713.37 80.0043 -128.088 80.0043 -4391.1 GPRESSURE: 578 -4676.97 -147.012 -126.542 -145.071 -4685.65 65.7255 -115.6 74.775 -4385.45 ENERGY: 578 2394.1485 3607.8237 5780.8665 13.0284 -86154.6230 998.1052 0.0000 0.0000 0.0000 -73360.6508 0.0000 -73360.6508 -73360.6508 0.0000 -4605.6538 -4582.6891 329585.6008 -4605.6538 -4582.6891 PRESSURE: 579 -4734.41 -150.236 -132.652 -150.236 -4733.7 78.1955 -132.652 78.1955 -4416.15 GPRESSURE: 579 -4677.88 -146.923 -130.356 -144.822 -4691.93 65.3212 -118.975 74.9366 -4394.9 ENERGY: 579 2401.8794 3600.3278 5779.9907 12.9700 -86176.6093 1006.5094 0.0000 0.0000 0.0000 -73374.9321 0.0000 -73374.9321 -73374.9321 0.0000 -4628.0834 -4588.2346 329585.6008 -4628.0834 -4588.2346 PRESSURE: 580 -4800.1 -150.345 -141.744 -150.345 -4792.62 74.9831 -141.744 74.9831 -4486.55 GPRESSURE: 580 -4683.05 -146.647 -138.056 -144.245 -4704.35 65.5575 -125.693 76.1767 -4417.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 2443.7577 3594.2174 5778.6166 13.0772 -86221.3222 1026.4159 0.0000 0.0000 0.0000 -73365.2373 0.0000 -73365.2373 -73365.2373 0.0000 -4693.0879 -4601.4971 329585.6008 -4693.0879 -4601.4971 LINE MINIMIZER BRACKET: DX 0.000380514 0.000761027 DU -14.2813 9.6948 DUDX -54157.6 -20810.1 46640.5 PRESSURE: 581 -4751.82 -150.324 -135.445 -150.324 -4749.42 77.1912 -135.445 77.1912 -4435.23 GPRESSURE: 581 -4679.16 -146.844 -132.699 -144.653 -4695.86 65.2992 -121.037 75.2353 -4401.46 ENERGY: 581 2411.0780 3597.1683 5779.5111 12.9716 -86190.4703 1012.2373 0.0000 0.0000 0.0000 -73377.5041 0.0000 -73377.5041 -73377.5041 0.0000 -4645.4897 -4592.1606 329585.6008 -4645.4897 -4592.1606 LINE MINIMIZER BRACKET: DX 0.000236027 0.000525 DU -2.57195 12.2668 DUDX -20810.1 -5.34178 46640.5 LINE MINIMIZER REDUCING GRADIENT FROM 69097.8 TO 69.0978 PRESSURE: 582 -4746.18 -148.155 -136.524 -148.155 -4751.2 73.6533 -136.524 73.6533 -4431.71 GPRESSURE: 582 -4674.37 -143.422 -130.455 -141.129 -4694.29 64.9676 -117.034 74.5141 -4386.9 ENERGY: 582 2407.7456 3589.8644 5778.6104 12.5219 -86206.5111 1017.6837 0.0000 0.0000 0.0000 -73400.0852 0.0000 -73400.0852 -73400.0852 0.0000 -4643.0333 -4585.1856 329585.6008 -4643.0333 -4585.1856 PRESSURE: 583 -4746.14 -145.824 -137.606 -145.824 -4758.55 70.5771 -137.606 70.5771 -4434.88 GPRESSURE: 583 -4670.24 -139.94 -128.32 -137.535 -4693.32 65.2872 -113.135 74.4271 -4374.45 ENERGY: 583 2413.5495 3585.3517 5777.8642 12.2962 -86222.8795 1023.9593 0.0000 0.0000 0.0000 -73409.8587 0.0000 -73409.8587 -73409.8587 0.0000 -4646.5227 -4579.3361 329585.6008 -4646.5227 -4579.3361 PRESSURE: 584 -4762.41 -140.571 -139.897 -140.571 -4789.11 65.1228 -139.897 65.1228 -4460.15 GPRESSURE: 584 -4663.49 -132.641 -124.48 -130.057 -4692.34 67.1162 -105.741 75.4286 -4354.81 ENERGY: 584 2452.4242 3584.7324 5776.8274 12.5022 -86255.9779 1039.0394 0.0000 0.0000 0.0000 -73390.4523 0.0000 -73390.4523 -73390.4523 0.0000 -4670.5579 -4570.2133 329585.6008 -4670.5579 -4570.2133 LINE MINIMIZER BRACKET: DX 0.000421628 0.000843256 DU -9.77355 19.4064 DUDX -38381.4 -7733.87 53424.3 PRESSURE: 585 -4746.91 -145.249 -137.927 -145.249 -4761.2 69.8543 -137.927 69.8543 -4436.67 GPRESSURE: 585 -4669.2 -139.09 -127.846 -136.657 -4693.1 65.4452 -112.218 74.4823 -4371.6 ENERGY: 585 2416.4430 3584.6569 5777.7006 12.2743 -86226.9851 1025.6694 0.0000 0.0000 0.0000 -73410.2411 0.0000 -73410.2411 -73410.2411 0.0000 -4648.2606 -4577.9661 329585.6008 -4648.2606 -4577.9661 LINE MINIMIZER BRACKET: DX 0.000106051 0.000737204 DU -0.38236 19.7887 DUDX -7733.87 -34.2795 53424.3 LINE MINIMIZER REDUCING GRADIENT FROM 59790.2 TO 59.7902 PRESSURE: 586 -4738.37 -149.585 -140.748 -149.585 -4738.6 69.4449 -140.748 69.4449 -4432.9 GPRESSURE: 586 -4675.96 -142.703 -127.803 -140.848 -4678.61 59.7986 -112.544 70.8445 -4370.46 ENERGY: 586 2409.7864 3581.2678 5777.0855 12.2539 -86242.7631 1030.3965 0.0000 0.0000 0.0000 -73431.9731 0.0000 -73431.9731 -73431.9731 0.0000 -4636.6251 -4575.0119 329585.6008 -4636.6251 -4575.0119 PRESSURE: 587 -4734.64 -153.518 -143.815 -153.518 -4720.69 69.0146 -143.815 69.0146 -4433.46 GPRESSURE: 587 -4683.25 -146.021 -128.019 -144.692 -4664.58 54.2198 -113.128 67.249 -4369.73 ENERGY: 587 2409.4326 3579.8630 5776.5832 12.4119 -86258.5701 1035.7841 0.0000 0.0000 0.0000 -73444.4953 0.0000 -73444.4953 -73444.4953 0.0000 -4629.5963 -4572.5199 329585.6008 -4629.5963 -4572.5199 PRESSURE: 588 -4742.76 -160.251 -150.337 -160.251 -4699.26 68.5122 -150.337 68.5122 -4448.55 GPRESSURE: 588 -4700.6 -151.842 -128.918 -151.409 -4638.11 43.6774 -114.725 60.608 -4370.47 ENERGY: 588 2427.7426 3583.0117 5775.9144 13.2638 -86291.0007 1048.5764 0.0000 0.0000 0.0000 -73442.4917 0.0000 -73442.4917 -73442.4917 0.0000 -4630.1910 -4569.7264 329585.6008 -4630.1910 -4569.7264 LINE MINIMIZER BRACKET: DX 0.000438945 0.000877889 DU -12.5222 2.00363 DUDX -39160.2 -18453 23227.9 PRESSURE: 589 -4735.74 -156.736 -146.672 -156.736 -4708.85 68.7819 -146.672 68.7819 -4437.93 GPRESSURE: 589 -4690.57 -148.783 -128.363 -147.873 -4652.6 49.4749 -113.788 64.2583 -4369.76 ENERGY: 589 2414.4392 3580.2826 5776.2308 12.7026 -86272.9153 1041.1411 0.0000 0.0000 0.0000 -73448.1190 0.0000 -73448.1190 -73448.1190 0.0000 -4627.5083 -4570.9753 329585.6008 -4627.5083 -4570.9753 LINE MINIMIZER BRACKET: DX 0.00039063 0.000487259 DU -3.62366 5.62729 DUDX -18453 45.7263 23227.9 LINE MINIMIZER REDUCING GRADIENT FROM 61940.8 TO 61.9408 PRESSURE: 590 -4711.45 -151.808 -139.862 -151.808 -4704.59 72.1475 -139.862 72.1475 -4426.95 GPRESSURE: 590 -4676.65 -142.596 -128.033 -141.104 -4660.42 50.7388 -114.019 65.7089 -4369.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 2410.0484 3581.4829 5775.2477 12.7367 -86294.4572 1044.8347 0.0000 0.0000 0.0000 -73470.1067 0.0000 -73470.1067 -73470.1067 0.0000 -4614.3269 -4568.8166 329585.6008 -4614.3269 -4568.8166 PRESSURE: 591 -4691.79 -146.605 -133.295 -146.605 -4704.91 75.717 -133.295 75.717 -4420.97 GPRESSURE: 591 -4662.99 -136.227 -127.99 -134.14 -4668.54 52.274 -114.524 67.413 -4369.95 ENERGY: 591 2411.3035 3584.4641 5774.3405 12.8150 -86316.2196 1049.1969 0.0000 0.0000 0.0000 -73484.0996 0.0000 -73484.0996 -73484.0996 0.0000 -4605.8921 -4567.1600 329585.6008 -4605.8921 -4567.1600 PRESSURE: 592 -4667 -135.69 -120.43 -135.69 -4718.65 83.7082 -120.43 83.7082 -4423.46 GPRESSURE: 592 -4636.92 -123.232 -128.227 -119.932 -4684.89 56.4073 -115.945 71.7731 -4373.45 ENERGY: 592 2430.8001 3595.7427 5772.7514 13.1025 -86360.2521 1059.9686 0.0000 0.0000 0.0000 -73487.8868 0.0000 -73487.8868 -73487.8868 0.0000 -4603.0393 -4565.0861 329585.6008 -4603.0393 -4565.0861 PRESSURE: 593 -4674.5 -110.392 -96.2598 -110.392 -4798.58 102.503 -96.2598 102.503 -4486.81 GPRESSURE: 593 -4588.98 -94.9232 -130.575 -89.0646 -4717.87 68.2085 -120.853 83.7314 -4390.41 ENERGY: 593 2538.2116 3639.4364 5770.4561 14.1990 -86450.5237 1090.0563 0.0000 0.0000 0.0000 -73398.1642 0.0000 -73398.1642 -73398.1642 0.0000 -4653.2958 -4565.7560 329585.6008 -4653.2958 -4565.7560 LINE MINIMIZER BRACKET: DX 0.000838553 0.00167711 DU -3.7872 89.7226 DUDX -23669.9 14744.8 92367.4 PRESSURE: 594 -4674.29 -139.961 -125.232 -139.961 -4711.31 80.5673 -125.232 80.5673 -4420.31 GPRESSURE: 594 -4646.78 -128.258 -128 -125.422 -4678.6 54.7109 -115.259 69.9994 -4371.82 ENERGY: 594 2420.6572 3590.5904 5773.3244 12.9719 -86343.3545 1055.5192 0.0000 0.0000 0.0000 -73490.2913 0.0000 -73490.2913 -73490.2913 0.0000 -4601.9696 -4565.7324 329585.6008 -4601.9696 -4565.7324 LINE MINIMIZER BRACKET: DX 0.000517589 0.000320964 DU -6.19171 2.40451 DUDX -23669.9 18.6719 14744.8 LINE MINIMIZER REDUCING GRADIENT FROM 71152.9 TO 71.1529 PRESSURE: 595 -4675.97 -147.836 -115.704 -147.836 -4679.94 57.1681 -115.704 57.1681 -4424.36 GPRESSURE: 595 -4653.05 -131.19 -126.47 -127.397 -4662.31 42.9561 -109.655 55.8932 -4377.9 ENERGY: 595 2414.3599 3602.1367 5771.2009 12.9578 -86389.7594 1062.4495 0.0000 0.0000 0.0000 -73526.6546 0.0000 -73526.6546 -73526.6546 0.0000 -4593.4245 -4564.4174 329585.6008 -4593.4245 -4564.4174 PRESSURE: 596 -4700.4 -154.625 -105.676 -154.625 -4669.42 33.9767 -105.676 33.9767 -4449.58 GPRESSURE: 596 -4661.92 -133.875 -124.478 -129.175 -4646.86 31.6401 -103.681 42.1367 -4386.89 ENERGY: 596 2433.1888 3622.2631 5769.4954 13.3736 -86437.0951 1072.5279 0.0000 0.0000 0.0000 -73526.2463 0.0000 -73526.2463 -73526.2463 0.0000 -4606.4683 -4565.2213 329585.6008 -4606.4683 -4565.2213 LINE MINIMIZER BRACKET: DX 0.000769837 0.000769837 DU -36.3632 0.408257 DUDX -71152.9 -23447.2 24499.9 PRESSURE: 597 -4685.21 -151.31 -110.863 -151.31 -4672.09 45.8037 -110.863 45.8037 -4434.01 GPRESSURE: 597 -4657.19 -132.549 -125.555 -128.311 -4654.56 37.3719 -106.782 49.1272 -4381.89 ENERGY: 597 2420.4251 3610.9023 5770.3139 13.1067 -86412.7805 1066.9773 0.0000 0.0000 0.0000 -73531.0551 0.0000 -73531.0551 -73531.0551 0.0000 -4597.1030 -4564.5461 329585.6008 -4597.1030 -4564.5461 LINE MINIMIZER BRACKET: DX 0.000376405 0.000393432 DU -4.40059 4.80884 DUDX -23447.2 -44.7432 24499.9 LINE MINIMIZER REDUCING GRADIENT FROM 75727.6 TO 75.7276 PRESSURE: 598 -4658.98 -148.049 -124.013 -148.049 -4658.35 40.6829 -124.013 40.6829 -4418.23 GPRESSURE: 598 -4638.52 -130.581 -136.683 -124.54 -4651.44 35.5304 -117.958 48.6438 -4378.96 ENERGY: 598 2411.1353 3614.4377 5769.3957 13.1356 -86431.7972 1070.1475 0.0000 0.0000 0.0000 -73553.5453 0.0000 -73553.5453 -73553.5453 0.0000 -4578.5207 -4556.3045 329585.6008 -4578.5207 -4556.3045 PRESSURE: 599 -4638.94 -144.901 -137.088 -144.901 -4650.08 35.5741 -137.088 35.5741 -4408.41 GPRESSURE: 599 -4620.7 -128.768 -147.784 -120.944 -4648.42 33.7174 -129.115 48.1624 -4376.93 ENERGY: 599 2409.7133 3620.0680 5768.5842 13.3407 -86451.0989 1074.1860 0.0000 0.0000 0.0000 -73565.2067 0.0000 -73565.2067 -73565.2067 0.0000 -4565.8104 -4548.6814 329585.6008 -4565.8104 -4548.6814 PRESSURE: 600 -4616.71 -138.669 -162.769 -138.669 -4650.11 25.711 -162.769 25.711 -4406.55 GPRESSURE: 600 -4586.83 -125.391 -169.652 -114.015 -4642.84 30.4789 -151.122 47.5393 -4375.54 TIMING: 600 CPU: 6.44946, 0.00959226/step Wall: 6.44945, 0.00959226/step, 0.00905936 hours remaining, 3562.230469 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 2430.4279 3637.6154 5767.2800 14.2624 -86490.4362 1084.9321 0.0000 0.0000 0.0000 -73555.9183 0.0000 -73555.9183 -73555.9183 0.0000 -4557.7912 -4535.0695 329585.6008 -4557.7912 -4535.0695 LINE MINIMIZER BRACKET: DX 0.0003691 0.000738201 DU -11.6614 9.28836 DUDX -46337.5 -16962.9 41824.6 PRESSURE: 601 -4630.11 -143.101 -144.444 -143.101 -4647.96 32.6684 -144.444 32.6684 -4405.41 GPRESSURE: 601 -4610.7 -127.759 -154.029 -118.916 -4646.88 32.7082 -135.395 47.9092 -4376.13 ENERGY: 601 2412.4470 3624.2474 5768.1664 13.5363 -86462.3084 1076.9030 0.0000 0.0000 0.0000 -73567.0083 0.0000 -73567.0083 -73567.0083 0.0000 -4561.1580 -4544.5711 329585.6008 -4561.1580 -4544.5711 LINE MINIMIZER BRACKET: DX 0.000211912 0.000526288 DU -1.80159 11.09 DUDX -16962.9 -98.8997 41824.6 PRESSURE: 602 -4628.28 -142.637 -146.279 -142.637 -4647.69 31.9614 -146.279 31.9614 -4404.98 GPRESSURE: 602 -4608.31 -127.495 -155.587 -118.396 -4646.48 32.4752 -136.965 47.861 -4375.99 ENERGY: 602 2413.5271 3625.3924 5768.0681 13.5936 -86465.1187 1077.6233 0.0000 0.0000 0.0000 -73566.9143 0.0000 -73566.9143 -73566.9143 0.0000 -4560.3152 -4543.5949 329585.6008 -4560.3152 -4543.5949 LINE MINIMIZER BRACKET: DX 0.000211912 5.26288e-05 DU -1.80159 0.0940221 DUDX -16962.9 -98.8997 4089.98 PRESSURE: 603 -4629.93 -143.054 -144.631 -143.054 -4647.93 32.6001 -144.631 32.6001 -4405.38 GPRESSURE: 603 -4610.47 -127.732 -154.187 -118.863 -4646.85 32.687 -135.555 47.9064 -4376.13 ENERGY: 603 2412.5479 3624.3600 5768.1565 13.5419 -86462.5971 1076.9742 0.0000 0.0000 0.0000 -73567.0168 0.0000 -73567.0168 -73567.0168 0.0000 -4561.0777 -4544.4823 329585.6008 -4561.0777 -4544.4823 LINE MINIMIZER BRACKET: DX 5.26288e-06 4.7366e-05 DU -0.00849554 0.102518 DUDX -98.8997 319.931 4089.98 PRESSURE: 604 -4629.94 -143.061 -144.614 -143.061 -4647.93 32.6076 -144.614 32.6076 -4405.38 GPRESSURE: 604 -4610.49 -127.737 -154.173 -118.871 -4646.84 32.6899 -135.541 47.9071 -4376.13 ENERGY: 604 2412.5377 3624.3487 5768.1575 13.5413 -86462.5669 1076.9670 0.0000 0.0000 0.0000 -73567.0146 0.0000 -73567.0146 -73567.0146 0.0000 -4561.0841 -4544.4895 329585.6008 -4561.0841 -4544.4895 LINE MINIMIZER BRACKET: DX 5.26288e-07 4.7366e-05 DU -0.00214757 0.102518 DUDX 278.035 319.931 4089.98 PRESSURE: 605 -4629.93 -143.054 -144.631 -143.054 -4647.93 32.6001 -144.631 32.6001 -4405.38 GPRESSURE: 605 -4610.47 -127.732 -154.187 -118.863 -4646.85 32.687 -135.555 47.9064 -4376.13 ENERGY: 605 2412.5479 3624.3600 5768.1565 13.5419 -86462.5972 1076.9742 0.0000 0.0000 0.0000 -73567.0168 0.0000 -73567.0168 -73567.0168 0.0000 -4561.0777 -4544.4823 329585.6008 -4561.0777 -4544.4823 LINE MINIMIZER REDUCING GRADIENT FROM 68101.7 TO 68.1017 PRESSURE: 606 -4615.84 -142.63 -132.996 -142.63 -4644.02 35.929 -132.996 35.929 -4383.24 GPRESSURE: 606 -4609.96 -132.454 -139.668 -120.122 -4652.85 34.789 -123.424 49.1289 -4374.23 ENERGY: 606 2403.4794 3624.3974 5767.1282 13.3788 -86478.0879 1081.7184 0.0000 0.0000 0.0000 -73587.9858 0.0000 -73587.9858 -73587.9858 0.0000 -4547.7013 -4545.6821 329585.6008 -4547.7013 -4545.6821 PRESSURE: 607 -4607.25 -141.762 -121.534 -141.762 -4645.27 39.4042 -121.534 39.4042 -4366.65 GPRESSURE: 607 -4610.11 -136.832 -125.329 -121.044 -4659.11 37.0495 -111.489 50.4963 -4373.31 ENERGY: 607 2401.5705 3626.5497 5766.1707 13.2917 -86493.8655 1087.2473 0.0000 0.0000 0.0000 -73599.0356 0.0000 -73599.0356 -73599.0356 0.0000 -4539.7224 -4547.5110 329585.6008 -4539.7224 -4547.5110 PRESSURE: 608 -4606.88 -139.491 -99.1473 -139.491 -4663.07 46.5876 -99.1473 46.5876 -4349.69 GPRESSURE: 608 -4612.78 -145.358 -97.2083 -122.643 -4672.25 41.9216 -88.2486 53.4347 -4373.89 ENERGY: 608 2419.1856 3637.1906 5764.4667 13.3494 -86526.2808 1100.7302 0.0000 0.0000 0.0000 -73591.3583 0.0000 -73591.3583 -73591.3583 0.0000 -4539.8825 -4552.9729 329585.6008 -4539.8825 -4552.9729 LINE MINIMIZER BRACKET: DX 0.000382288 0.000764575 DU -11.0498 7.67735 DUDX -42054.8 -16014.3 36118.1 PRESSURE: 609 -4604.91 -141.177 -114.574 -141.177 -4648.48 41.6068 -114.574 41.6068 -4359.11 GPRESSURE: 609 -4610.76 -139.515 -116.605 -121.606 -4662.98 38.5291 -104.259 51.3969 -4373.11 ENERGY: 609 2403.9442 3628.9209 5765.6172 13.2763 -86503.7151 1091.0422 0.0000 0.0000 0.0000 -73600.9143 0.0000 -73600.9143 -73600.9143 0.0000 -4537.5008 -4548.9476 329585.6008 -4537.5008 -4548.9476 LINE MINIMIZER BRACKET: DX 0.000234962 0.000529614 DU -1.87864 9.55599 DUDX -16014.3 -6.7178 36118.1 LINE MINIMIZER REDUCING GRADIENT FROM 56318.3 TO 56.3183 PRESSURE: 610 -4599.14 -134.417 -116.803 -134.417 -4647.24 33.3455 -116.803 33.3455 -4361.65 GPRESSURE: 610 -4610 -136.979 -118.909 -116.961 -4662.28 31.6149 -109.21 40.8804 -4379.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 2399.5992 3627.6979 5764.5890 12.8834 -86519.9300 1094.5890 0.0000 0.0000 0.0000 -73620.5714 0.0000 -73620.5714 -73620.5714 0.0000 -4536.0088 -4550.4308 329585.6008 -4536.0088 -4550.4308 PRESSURE: 611 -4597.82 -127.466 -119.051 -127.466 -4650.1 25.089 -119.051 25.089 -4368.34 GPRESSURE: 611 -4609.64 -134.402 -121.245 -112.26 -4661.71 24.7634 -114.206 30.4287 -4385.24 ENERGY: 611 2400.0520 3627.9850 5763.6702 12.6304 -86536.3325 1098.7432 0.0000 0.0000 0.0000 -73633.2518 0.0000 -73633.2518 -73633.2518 0.0000 -4538.7534 -4552.1963 329585.6008 -4538.7534 -4552.1963 PRESSURE: 612 -4608.49 -113.26 -123.36 -113.26 -4668.62 8.84226 -123.36 8.84226 -4394.67 GPRESSURE: 612 -4610 -129.402 -125.785 -102.948 -4661.38 11.4823 -124.037 9.97535 -4399.22 ENERGY: 612 2415.3297 3633.0890 5762.1579 12.5467 -86569.9967 1108.9174 0.0000 0.0000 0.0000 -73637.9560 0.0000 -73637.9560 -73637.9560 0.0000 -4557.2602 -4556.8665 329585.6008 -4557.2602 -4556.8665 PRESSURE: 613 -4680.83 -83.4043 -132.359 -83.4043 -4755.32 -23.2372 -132.359 -23.2372 -4497.42 GPRESSURE: 613 -4613.03 -119.806 -135.376 -84.4779 -4662.21 -14.103 -144.195 -29.8497 -4431.43 ENERGY: 613 2503.4497 3661.4153 5760.4124 14.0852 -86639.5071 1137.0990 0.0000 0.0000 0.0000 -73563.0455 0.0000 -73563.0455 -73563.0455 0.0000 -4644.5219 -4568.8891 329585.6008 -4644.5219 -4568.8891 LINE MINIMIZER BRACKET: DX 0.000822672 0.00164534 DU -4.70423 74.9105 DUDX -22519.6 11338.7 79628 PRESSURE: 614 -4602.98 -118.052 -121.946 -118.052 -4660.62 14.2217 -121.946 14.2217 -4384.05 GPRESSURE: 614 -4609.72 -131.071 -124.285 -106.055 -4661.42 15.8511 -120.782 16.7286 -4394.39 ENERGY: 614 2408.1262 3630.7225 5762.6127 12.5118 -86558.7038 1105.2556 0.0000 0.0000 0.0000 -73639.4750 0.0000 -73639.4750 -73639.4750 0.0000 -4549.2146 -4555.1773 329585.6008 -4549.2146 -4555.1773 LINE MINIMIZER BRACKET: DX 0.000549234 0.000273438 DU -6.22325 1.51903 DUDX -22519.6 71.7747 11338.7 PRESSURE: 615 -4602.09 -118.992 -121.682 -118.992 -4659.27 15.2576 -121.682 15.2576 -4382.16 GPRESSURE: 615 -4609.66 -131.388 -124.005 -106.667 -4661.48 16.6893 -120.15 18.0437 -4393.46 ENERGY: 615 2406.9345 3630.3276 5762.7097 12.5124 -86556.4600 1104.5540 0.0000 0.0000 0.0000 -73639.4217 0.0000 -73639.4217 -73639.4217 0.0000 -4547.8399 -4554.8675 329585.6008 -4547.8399 -4554.8675 LINE MINIMIZER BRACKET: DX 5.49234e-05 0.000273438 DU -0.0532747 1.51903 DUDX -2189.95 71.7747 11338.7 PRESSURE: 616 -4602.89 -118.149 -121.922 -118.149 -4660.46 14.3231 -121.922 14.3231 -4383.86 GPRESSURE: 616 -4609.72 -131.104 -124.259 -106.119 -4661.4 15.9323 -120.721 16.8582 -4394.3 ENERGY: 616 2408.0032 3630.6818 5762.6223 12.5118 -86558.4734 1105.1849 0.0000 0.0000 0.0000 -73639.4695 0.0000 -73639.4695 -73639.4695 0.0000 -4549.0668 -4555.1388 329585.6008 -4549.0668 -4555.1388 LINE MINIMIZER BRACKET: DX 5.49234e-06 0.000273438 DU -0.00554642 1.51903 DUDX -154.433 71.7747 11338.7 PRESSURE: 617 -4602.97 -118.062 -121.943 -118.062 -4660.6 14.2319 -121.943 14.2319 -4384.03 GPRESSURE: 617 -4609.72 -131.074 -124.282 -106.061 -4661.42 15.8593 -120.775 16.7417 -4394.38 ENERGY: 617 2408.1139 3630.7184 5762.6136 12.5118 -86558.6826 1105.2485 0.0000 0.0000 0.0000 -73639.4763 0.0000 -73639.4763 -73639.4763 0.0000 -4549.2019 -4555.1755 329585.6008 -4549.2019 -4555.1755 LINE MINIMIZER BRACKET: DX 4.94311e-06 5.49234e-07 DU -0.00686522 0.00131879 DUDX -154.433 49.1371 71.7747 LINE MINIMIZER REDUCING GRADIENT FROM 64810.6 TO 64.8106 PRESSURE: 618 -4637.76 -112.123 -108.885 -112.123 -4672.65 19.9764 -108.885 19.9764 -4380.82 GPRESSURE: 618 -4618.07 -129.563 -107.247 -104.441 -4656.55 25.2881 -107.715 23.9171 -4374.22 ENERGY: 618 2409.9598 3627.0262 5760.9519 12.6556 -86594.6927 1114.0363 0.0000 0.0000 0.0000 -73670.0629 0.0000 -73670.0629 -73670.0629 0.0000 -4563.7411 -4549.6135 329585.6008 -4563.7411 -4549.6135 PRESSURE: 619 -4690.78 -105.361 -95.5605 -105.361 -4703.01 25.3043 -95.5605 25.3043 -4399.99 GPRESSURE: 619 -4626.88 -127.758 -90.2253 -102.508 -4652.39 34.5651 -94.7595 30.9911 -4359.04 ENERGY: 619 2437.0550 3630.9275 5759.7110 13.3438 -86631.7136 1125.7878 0.0000 0.0000 0.0000 -73664.8885 0.0000 -73664.8885 -73664.8885 0.0000 -4597.9290 -4546.1017 329585.6008 -4597.9290 -4546.1017 LINE MINIMIZER BRACKET: DX 0.000748322 0.000748322 DU -30.5865 5.17442 DUDX -64810.6 -17218.3 30765.5 PRESSURE: 620 -4654.55 -109.969 -104.097 -109.969 -4681.33 21.8757 -104.097 21.8757 -4385.05 GPRESSURE: 620 -4621.13 -129.117 -101.105 -103.949 -4654.94 28.5714 -103.017 26.4042 -4368.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 2416.7163 3627.5488 5760.4618 12.8397 -86607.7433 1117.8803 0.0000 0.0000 0.0000 -73672.2964 0.0000 -73672.2964 -73672.2964 0.0000 -4573.6430 -4548.0855 329585.6008 -4573.6430 -4548.0855 LINE MINIMIZER BRACKET: DX 0.000266954 0.000481367 DU -2.23353 7.40795 DUDX -17218.3 -154.113 30765.5 PRESSURE: 621 -4657.86 -109.505 -103.247 -109.505 -4683.18 22.2534 -103.247 22.2534 -4386.13 GPRESSURE: 621 -4621.73 -128.968 -100.016 -103.793 -4654.7 29.2008 -102.188 26.8879 -4367.18 ENERGY: 621 2418.2773 3627.7458 5760.3791 12.8802 -86610.1340 1118.6140 0.0000 0.0000 0.0000 -73672.2377 0.0000 -73672.2377 -73672.2377 0.0000 -4575.7221 -4547.8665 329585.6008 -4575.7221 -4547.8665 LINE MINIMIZER BRACKET: DX 0.000266954 4.81367e-05 DU -2.23353 0.0587468 DUDX -17218.3 -154.113 2928.74 PRESSURE: 622 -4654.87 -109.922 -104.014 -109.922 -4681.51 21.9193 -104.014 21.9193 -4385.16 GPRESSURE: 622 -4621.18 -129.102 -100.998 -103.933 -4654.91 28.64 -102.935 26.4587 -4368.09 ENERGY: 622 2416.8676 3627.5671 5760.4535 12.8437 -86607.9794 1117.9531 0.0000 0.0000 0.0000 -73672.2944 0.0000 -73672.2944 -73672.2944 0.0000 -4573.8439 -4548.0602 329585.6008 -4573.8439 -4548.0602 LINE MINIMIZER BRACKET: DX 0.000266954 4.81367e-06 DU -2.23353 0.0019844 DUDX -17218.3 -154.113 154.111 PRESSURE: 623 -4654.59 -109.963 -104.086 -109.963 -4681.34 21.8805 -104.086 21.8805 -4385.06 GPRESSURE: 623 -4621.14 -129.115 -101.091 -103.946 -4654.93 28.5798 -103.006 26.4105 -4368.17 ENERGY: 623 2416.7368 3627.5513 5760.4607 12.8403 -86607.7719 1117.8902 0.0000 0.0000 0.0000 -73672.2927 0.0000 -73672.2927 -73672.2927 0.0000 -4573.6661 -4548.0779 329585.6008 -4573.6661 -4548.0779 LINE MINIMIZER BRACKET: DX 0.000266954 6.54932e-07 DU -2.23353 0.00374457 DUDX -17218.3 -154.113 -112.178 PRESSURE: 624 -4654.55 -109.969 -104.097 -109.969 -4681.33 21.8757 -104.097 21.8757 -4385.05 GPRESSURE: 624 -4621.13 -129.117 -101.105 -103.949 -4654.94 28.5714 -103.017 26.4042 -4368.19 ENERGY: 624 2416.7163 3627.5488 5760.4618 12.8397 -86607.7433 1117.8803 0.0000 0.0000 0.0000 -73672.2964 0.0000 -73672.2964 -73672.2964 0.0000 -4573.6430 -4548.0855 329585.6008 -4573.6430 -4548.0855 LINE MINIMIZER REDUCING GRADIENT FROM 64300.9 TO 64.3009 PRESSURE: 625 -4650.98 -111.089 -107.01 -111.089 -4686.42 22.0958 -107.01 22.0958 -4395.13 GPRESSURE: 625 -4614.74 -131.841 -100.06 -106.338 -4657.61 29.8977 -101.566 25.4573 -4375.96 ENERGY: 625 2413.1331 3621.3409 5759.2532 12.8909 -86621.6869 1122.8406 0.0000 0.0000 0.0000 -73692.2282 0.0000 -73692.2282 -73692.2282 0.0000 -4577.5125 -4549.4369 329585.6008 -4577.5125 -4549.4369 PRESSURE: 626 -4652.38 -112.158 -109.788 -112.158 -4696.15 22.1874 -109.788 22.1874 -4410.41 GPRESSURE: 626 -4608.78 -134.597 -98.8979 -108.762 -4660.4 31.1523 -100.03 24.4386 -4384.56 ENERGY: 626 2414.8179 3617.0707 5758.1342 13.0294 -86635.9940 1128.5197 0.0000 0.0000 0.0000 -73704.4221 0.0000 -73704.4221 -73704.4221 0.0000 -4586.3148 -4551.2459 329585.6008 -4586.3148 -4551.2459 PRESSURE: 627 -4668.25 -113.806 -115.49 -113.806 -4729.15 22.2728 -115.49 22.2728 -4456 GPRESSURE: 627 -4596.34 -139.89 -96.8098 -113.413 -4665.95 33.6818 -97.2673 22.4452 -4403.63 ENERGY: 627 2434.0141 3614.3511 5756.1743 13.5618 -86664.9933 1142.1222 0.0000 0.0000 0.0000 -73704.7697 0.0000 -73704.7697 -73704.7697 0.0000 -4617.8021 -4555.3046 329585.6008 -4617.8021 -4555.3046 PRESSURE: 628 -4755.08 -116.208 -127.113 -116.208 -4849.64 21.6324 -127.113 21.6324 -4608.83 GPRESSURE: 628 -4572.14 -150.792 -93.1585 -123.062 -4676.97 38.273 -92.6978 18.1946 -4450.55 ENERGY: 628 2536.1783 3632.2472 5753.3884 15.6133 -86726.4580 1179.0819 0.0000 0.0000 0.0000 -73609.9490 0.0000 -73609.9490 -73609.9490 0.0000 -4737.8507 -4566.5534 329585.6008 -4737.8507 -4566.5534 LINE MINIMIZER BRACKET: DX 0.000743712 0.00148742 DU -0.347591 94.8207 DUDX -22068.4 20489.8 107259 PRESSURE: 629 -4658.17 -113.035 -112.605 -113.035 -4710.58 22.3306 -112.605 22.3306 -4431.14 GPRESSURE: 629 -4602.36 -137.298 -97.7197 -111.126 -4663.06 32.5276 -98.4934 23.497 -4393.93 ENERGY: 629 2421.9902 3614.7103 5757.0855 13.2594 -86650.6346 1135.0907 0.0000 0.0000 0.0000 -73708.4984 0.0000 -73708.4984 -73708.4984 0.0000 -4599.9659 -4553.1177 329585.6008 -4599.9659 -4553.1177 LINE MINIMIZER BRACKET: DX 0.000380149 0.000363563 DU -4.07632 3.72873 DUDX -22068.4 -365.576 20489.8 PRESSURE: 630 -4659 -113.11 -112.89 -113.11 -4712.26 22.3246 -112.89 22.3246 -4433.44 GPRESSURE: 630 -4601.78 -137.551 -97.6241 -111.347 -4663.36 32.642 -98.3651 23.3888 -4394.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 2422.9652 3614.5908 5756.9904 13.2861 -86652.0771 1135.7606 0.0000 0.0000 0.0000 -73708.4841 0.0000 -73708.4841 -73708.4841 0.0000 -4601.5656 -4553.3450 329585.6008 -4601.5656 -4553.3450 LINE MINIMIZER BRACKET: DX 0.000380149 3.63563e-05 DU -4.07632 0.014373 DUDX -22068.4 -365.576 1715.29 PRESSURE: 631 -4658.37 -113.053 -112.661 -113.053 -4710.97 22.3422 -112.661 22.3422 -4431.68 GPRESSURE: 631 -4602.23 -137.358 -97.684 -111.179 -4663.13 32.5684 -98.4505 23.4832 -4394.15 ENERGY: 631 2422.2198 3614.6799 5757.0626 13.2658 -86650.9770 1135.2509 0.0000 0.0000 0.0000 -73708.4980 0.0000 -73708.4980 -73708.4980 0.0000 -4600.3414 -4553.1672 329585.6008 -4600.3414 -4553.1672 LINE MINIMIZER BRACKET: DX 0.000380149 8.73357e-06 DU -4.07632 0.000417756 DUDX -22068.4 -365.576 134.196 LINE MINIMIZER REDUCING GRADIENT FROM 56776.4 TO 56.7764 PRESSURE: 632 -4614.98 -110.343 -116.252 -110.343 -4694.35 23.4527 -116.252 23.4527 -4402.06 GPRESSURE: 632 -4583.74 -135.001 -107.767 -109.594 -4651.96 30.2744 -111.225 18.3868 -4381.03 ENERGY: 632 2418.2486 3602.1207 5754.9174 13.1121 -86668.8913 1142.3242 0.0000 0.0000 0.0000 -73738.1684 0.0000 -73738.1684 -73738.1684 0.0000 -4570.4658 -4538.9081 329585.6008 -4570.4658 -4538.9081 PRESSURE: 633 -4588.28 -107.15 -120.175 -107.15 -4694.88 24.8515 -120.175 24.8515 -4390.17 GPRESSURE: 633 -4566.18 -132.53 -118.161 -107.855 -4641.88 28.6 -124.321 13.7756 -4370.13 ENERGY: 633 2434.5287 3595.4188 5753.2120 13.4204 -86687.5585 1151.8949 0.0000 0.0000 0.0000 -73739.0836 0.0000 -73739.0836 -73739.0836 0.0000 -4557.7790 -4526.0618 329585.6008 -4557.7790 -4526.0618 PRESSURE: 634 -4584.58 -99.8724 -128.707 -99.8724 -4748.2 28.2027 -128.707 28.2027 -4418.55 GPRESSURE: 634 -4533.6 -127.839 -139.604 -104.531 -4625.54 26.7432 -151.202 5.62347 -4353.81 ENERGY: 634 2528.2111 3599.5137 5750.9683 15.4203 -86727.3914 1179.0631 0.0000 0.0000 0.0000 -73654.2150 0.0000 -73654.2150 -73654.2150 0.0000 -4583.7759 -4504.3156 329585.6008 -4583.7759 -4504.3156 LINE MINIMIZER BRACKET: DX 0.000775194 0.00155039 DU -0.915177 84.8686 DUDX -19797 17304.4 92362.4 PRESSURE: 635 -4598.62 -108.726 -118.269 -108.726 -4692.38 24.1547 -118.269 24.1547 -4393.34 GPRESSURE: 635 -4574.19 -133.723 -113.225 -108.707 -4646.35 29.3002 -118.122 15.8657 -4374.77 ENERGY: 635 2424.3843 3597.8277 5753.9581 13.2186 -86678.6114 1147.0967 0.0000 0.0000 0.0000 -73742.1261 0.0000 -73742.1261 -73742.1261 0.0000 -4561.4486 -4531.7706 329585.6008 -4561.4486 -4531.7706 LINE MINIMIZER BRACKET: DX 0.000412351 0.000362842 DU -3.95763 3.04245 DUDX -19797 -84.0508 17304.4 PRESSURE: 636 -4597.44 -108.565 -118.456 -108.565 -4692.48 24.2184 -118.456 24.2184 -4392.88 GPRESSURE: 636 -4573.39 -133.598 -113.715 -108.615 -4645.91 29.2195 -118.737 15.6503 -4374.31 ENERGY: 636 2425.1987 3597.5292 5753.8794 13.2342 -86679.5145 1147.5510 0.0000 0.0000 0.0000 -73742.1220 0.0000 -73742.1220 -73742.1220 0.0000 -4560.9316 -4531.2052 329585.6008 -4560.9316 -4531.2052 LINE MINIMIZER BRACKET: DX 0.000412351 3.62842e-05 DU -3.95763 0.00405798 DUDX -19797 -84.0508 1652.58 PRESSURE: 637 -4598.36 -108.684 -118.306 -108.684 -4692.41 24.1857 -118.306 24.1857 -4393.23 GPRESSURE: 637 -4574.01 -133.688 -113.327 -108.679 -4646.27 29.3003 -118.251 15.8368 -4374.66 ENERGY: 637 2424.5553 3597.7626 5753.9411 13.2219 -86678.8045 1147.1937 0.0000 0.0000 0.0000 -73742.1300 0.0000 -73742.1300 -73742.1300 0.0000 -4561.3339 -4531.6486 329585.6008 -4561.3339 -4531.6486 LINE MINIMIZER BRACKET: DX 7.78428e-06 2.84999e-05 DU -0.00393054 0.00798851 DUDX -84.0508 288.38 1652.58 PRESSURE: 638 -4598.42 -108.692 -118.306 -108.692 -4692.42 24.1839 -118.306 24.1839 -4393.26 GPRESSURE: 638 -4574.06 -133.695 -113.315 -108.685 -4646.3 29.3038 -118.234 15.8461 -4374.69 ENERGY: 638 2424.5240 3597.7744 5753.9442 13.2213 -86678.7785 1147.1760 0.0000 0.0000 0.0000 -73742.1386 0.0000 -73742.1386 -73742.1386 0.0000 -4561.3653 -4531.6813 329585.6008 -4561.3653 -4531.6813 LINE MINIMIZER BRACKET: DX 6.36944e-06 1.41485e-06 DU -0.0125365 0.00860597 DUDX -84.0508 220.572 288.38 PRESSURE: 639 -4598.44 -108.695 -118.303 -108.695 -4692.41 24.1763 -118.303 24.1763 -4393.27 GPRESSURE: 639 -4574.07 -133.697 -113.307 -108.687 -4646.3 29.2993 -118.223 15.8433 -4374.69 ENERGY: 639 2424.5100 3597.7797 5753.9456 13.2210 -86678.7610 1147.1681 0.0000 0.0000 0.0000 -73742.1367 0.0000 -73742.1367 -73742.1367 0.0000 -4561.3727 -4531.6891 329585.6008 -4561.3727 -4531.6891 LINE MINIMIZER BRACKET: DX 6.36944e-07 1.41485e-06 DU -0.0019047 0.00860597 DUDX 190.161 220.572 288.38 PRESSURE: 640 -4598.42 -108.692 -118.306 -108.692 -4692.42 24.1839 -118.306 24.1839 -4393.26 GPRESSURE: 640 -4574.06 -133.695 -113.315 -108.685 -4646.3 29.3039 -118.234 15.8461 -4374.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 2424.5240 3597.7744 5753.9442 13.2213 -86678.7785 1147.1760 0.0000 0.0000 0.0000 -73742.1386 0.0000 -73742.1386 -73742.1386 0.0000 -4561.3653 -4531.6813 329585.6008 -4561.3653 -4531.6813 LINE MINIMIZER REDUCING GRADIENT FROM 60555.5 TO 60.5555 PRESSURE: 641 -4610.3 -119.902 -101.073 -119.902 -4677.83 23.1902 -101.073 23.1902 -4360.88 GPRESSURE: 641 -4596.23 -137.1 -101.754 -114.983 -4639.21 27.3129 -107.788 12.0814 -4342.42 ENERGY: 641 2422.2545 3591.8584 5751.9767 13.2095 -86706.6033 1154.4672 0.0000 0.0000 0.0000 -73772.8369 0.0000 -73772.8369 -73772.8369 0.0000 -4549.6700 -4525.9518 329585.6008 -4549.6700 -4525.9518 PRESSURE: 642 -4641.09 -131.189 -83.8522 -131.189 -4679.95 22.2426 -83.8522 22.2426 -4345.33 GPRESSURE: 642 -4620.22 -140.637 -90.4328 -121.457 -4631.95 25.6577 -97.4803 8.65142 -4310.92 ENERGY: 642 2439.2962 3591.3952 5750.4311 13.7186 -86735.3951 1164.8349 0.0000 0.0000 0.0000 -73775.7192 0.0000 -73775.7192 -73775.7192 0.0000 -4555.4584 -4521.0303 329585.6008 -4555.4584 -4521.0303 PRESSURE: 643 -4758.57 -154.906 -49.4412 -154.906 -4731.93 19.345 -49.4412 19.345 -4364.38 GPRESSURE: 643 -4672.94 -149.225 -68.3231 -136.199 -4613.94 21.7519 -77.1208 1.39473 -4249.34 ENERGY: 643 2531.5087 3607.1023 5748.5597 16.3763 -86796.0917 1196.3469 0.0000 0.0000 0.0000 -73696.1979 0.0000 -73696.1979 -73696.1979 0.0000 -4618.2917 -4512.0738 329585.6008 -4618.2917 -4512.0738 LINE MINIMIZER BRACKET: DX 0.000734911 0.00146982 DU -2.88227 79.5213 DUDX -22938.4 15162.5 93855 PRESSURE: 644 -4626.58 -126.667 -90.6836 -126.667 -4677.09 22.6213 -90.6836 22.6213 -4349.44 GPRESSURE: 644 -4610.45 -139.18 -94.9017 -118.831 -4634.84 26.2889 -101.556 9.98172 -4323.29 ENERGY: 644 2430.2135 3590.9225 5750.9953 13.4528 -86723.8017 1160.3280 0.0000 0.0000 0.0000 -73777.8897 0.0000 -73777.8897 -73777.8897 0.0000 -4551.0377 -4522.8638 329585.6008 -4551.0377 -4522.8638 LINE MINIMIZER BRACKET: DX 0.000442969 0.000291942 DU -5.05278 2.17051 DUDX -22938.4 -45.5571 15162.5 LINE MINIMIZER REDUCING GRADIENT FROM 61996.3 TO 61.9963 PRESSURE: 645 -4603.63 -128.33 -114.027 -128.33 -4684.76 26.5316 -114.027 26.5316 -4375.5 GPRESSURE: 645 -4569.57 -133.699 -112.857 -114.897 -4639.77 33.9976 -120.096 15.6278 -4329.87 ENERGY: 645 2431.5498 3591.8815 5748.8864 13.1456 -86760.9439 1169.2915 0.0000 0.0000 0.0000 -73806.1890 0.0000 -73806.1890 -73806.1890 0.0000 -4554.6316 -4513.0657 329585.6008 -4554.6316 -4513.0657 PRESSURE: 646 -4600.22 -130.867 -137.057 -130.867 -4710.07 30.5122 -137.057 30.5122 -4419.74 GPRESSURE: 646 -4530.94 -129.131 -130.501 -111.99 -4644.92 42.0168 -138.339 21.6061 -4337.98 ENERGY: 646 2456.3229 3599.2210 5747.0931 13.2628 -86798.9929 1181.2828 0.0000 0.0000 0.0000 -73801.8103 0.0000 -73801.8103 -73801.8103 0.0000 -4576.6763 -4504.6149 329585.6008 -4576.6763 -4504.6149 LINE MINIMIZER BRACKET: DX 0.000718286 0.000718286 DU -28.2994 4.37868 DUDX -61996.3 -16655.1 28964.2 PRESSURE: 647 -4600.13 -129.148 -122.399 -129.148 -4691.89 28.0045 -122.399 28.0045 -4389.64 GPRESSURE: 647 -4555.18 -131.917 -119.26 -113.703 -4641.54 36.9248 -126.71 17.8016 -4332.71 ENERGY: 647 2437.8944 3593.8272 5748.1931 13.1414 -86774.7532 1173.3201 0.0000 0.0000 0.0000 -73808.3770 0.0000 -73808.3770 -73808.3770 0.0000 -4560.5533 -4509.8107 329585.6008 -4560.5533 -4509.8107 LINE MINIMIZER BRACKET: DX 0.000262913 0.000455373 DU -2.18802 6.5667 DUDX -16655.1 1.09109 28964.2 LINE MINIMIZER REDUCING GRADIENT FROM 60287.7 TO 60.2877 PRESSURE: 648 -4609.33 -141.649 -119.367 -141.649 -4683.18 29.9311 -119.367 29.9311 -4379.5 GPRESSURE: 648 -4564.52 -144.535 -115.236 -125.88 -4637.92 40.9123 -123.888 20.3098 -4328.95 ENERGY: 648 2432.9655 3594.8676 5747.2717 12.8346 -86792.3260 1178.2076 0.0000 0.0000 0.0000 -73826.1789 0.0000 -73826.1789 -73826.1789 0.0000 -4557.3397 -4510.4624 329585.6008 -4557.3397 -4510.4624 PRESSURE: 649 -4623.01 -154.078 -116.369 -154.078 -4678.82 31.9561 -116.369 31.9561 -4374.01 GPRESSURE: 649 -4574.13 -157.15 -111.233 -138.052 -4634.4 45.1057 -121.075 23.0399 -4325.81 ENERGY: 649 2433.4365 3597.4888 5746.4486 12.7029 -86810.0372 1183.7648 0.0000 0.0000 0.0000 -73836.1956 0.0000 -73836.1956 -73836.1956 0.0000 -4558.6136 -4511.4454 329585.6008 -4558.6136 -4511.4454 PRESSURE: 650 -4664.34 -179.161 -109.935 -179.161 -4683.44 36.2361 -109.935 36.2361 -4377.05 GPRESSURE: 650 -4594.66 -182.809 -102.777 -162.848 -4628.06 53.9947 -114.966 29.1248 -4321.43 TIMING: 650 CPU: 6.9263, 0.00953686/step Wall: 6.9263, 0.00953688/step, 0.00887459 hours remaining, 3562.230469 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 2450.5940 3607.4773 5745.0985 12.9713 -86846.2021 1196.9535 0.0000 0.0000 0.0000 -73833.1075 0.0000 -73833.1075 -73833.1075 0.0000 -4574.9440 -4514.7143 329585.6008 -4574.9440 -4514.7143 LINE MINIMIZER BRACKET: DX 0.000358642 0.000717284 DU -10.0168 3.08813 DUDX -38786 -17233.6 26084.1 PRESSURE: 651 -4637.45 -164.179 -113.88 -164.179 -4678.51 33.6281 -113.88 33.6281 -4372.99 GPRESSURE: 651 -4582.27 -167.451 -107.936 -147.998 -4631.74 48.5746 -118.724 25.3707 -4323.76 ENERGY: 651 2437.7038 3600.7251 5745.8611 12.7247 -86824.4196 1188.7041 0.0000 0.0000 0.0000 -73838.7008 0.0000 -73838.7008 -73838.7008 0.0000 -4562.9847 -4512.5887 329585.6008 -4562.9847 -4512.5887 LINE MINIMIZER BRACKET: DX 0.000286955 0.000430329 DU -2.50513 5.59325 DUDX -17233.6 56.0414 26084.1 LINE MINIMIZER REDUCING GRADIENT FROM 53746.8 TO 53.7468 PRESSURE: 652 -4615.46 -160.001 -116.693 -160.001 -4666.48 30.9114 -116.693 30.9114 -4352.34 GPRESSURE: 652 -4577.55 -164.677 -113.356 -144.305 -4634.18 46.0411 -123.972 21.2792 -4320.24 ENERGY: 652 2428.9999 3602.7552 5744.9977 12.7214 -86838.0114 1193.0539 0.0000 0.0000 0.0000 -73855.4833 0.0000 -73855.4833 -73855.4833 0.0000 -4544.7602 -4510.6559 329585.6008 -4544.7602 -4510.6559 PRESSURE: 653 -4597.77 -155.573 -119.946 -155.573 -4658.48 28.2138 -119.946 28.2138 -4335.83 GPRESSURE: 653 -4573.33 -161.71 -119.117 -140.453 -4636.82 43.5962 -129.544 17.2895 -4317.34 ENERGY: 653 2424.6710 3606.1478 5744.2090 12.8285 -86851.9670 1198.0691 0.0000 0.0000 0.0000 -73866.0415 0.0000 -73866.0415 -73866.0415 0.0000 -4530.6932 -4509.1623 329585.6008 -4530.6932 -4509.1623 PRESSURE: 654 -4574.96 -146.343 -127.679 -146.343 -4652.96 22.8286 -127.679 22.8286 -4314.69 GPRESSURE: 654 -4566.02 -155.602 -131.549 -132.622 -4641.1 38.8889 -141.57 9.60108 -4312.82 ENERGY: 654 2429.1218 3617.0146 5742.8621 13.3782 -86880.3225 1210.1707 0.0000 0.0000 0.0000 -73867.7752 0.0000 -73867.7752 -73867.7752 0.0000 -4514.2023 -4506.6454 329585.6008 -4514.2023 -4506.6454 PRESSURE: 655 -4578.15 -125.841 -147.492 -125.841 -4684.14 12.0501 -147.492 12.0501 -4319.24 GPRESSURE: 655 -4554.52 -142.125 -159.451 -116.027 -4645.79 29.9904 -168.554 -4.76168 -4308.08 ENERGY: 655 2490.4111 3655.0895 5741.1293 15.8440 -86938.7734 1243.2871 0.0000 0.0000 0.0000 -73793.0124 0.0000 -73793.0124 -73793.0124 0.0000 -4527.1770 -4502.7941 329585.6008 -4527.1770 -4502.7941 LINE MINIMIZER BRACKET: DX 0.000746038 0.00149208 DU -1.73366 74.7628 DUDX -19407.6 15103.3 84990.2 PRESSURE: 656 -4582.8 -150.513 -124.117 -150.513 -4653.62 25.1089 -124.117 25.1089 -4321.92 GPRESSURE: 656 -4569.02 -158.387 -126.007 -136.14 -4639.39 40.8464 -136.21 12.8384 -4314.58 ENERGY: 656 2425.0483 3611.6378 5743.4075 13.0848 -86867.9616 1204.5807 0.0000 0.0000 0.0000 -73870.2025 0.0000 -73870.2025 -73870.2025 0.0000 -4519.4473 -4507.6609 329585.6008 -4519.4473 -4507.6609 LINE MINIMIZER BRACKET: DX 0.000422759 0.000323279 DU -4.16103 2.42737 DUDX -19407.6 122.309 15103.3 PRESSURE: 657 -4584.13 -151.051 -123.666 -151.051 -4653.9 25.3928 -123.666 25.3928 -4323.1 GPRESSURE: 657 -4569.5 -158.745 -125.291 -136.599 -4639.15 41.0915 -135.514 13.2536 -4314.85 ENERGY: 657 2424.7581 3611.0102 5743.4832 13.0527 -86866.3804 1203.8892 0.0000 0.0000 0.0000 -73870.1871 0.0000 -73870.1871 -73870.1871 0.0000 -4520.3794 -4507.8340 329585.6008 -4520.3794 -4507.8340 LINE MINIMIZER BRACKET: DX 4.22759e-05 0.000323279 DU -0.0154752 2.42737 DUDX -1833.81 122.309 15103.3 PRESSURE: 658 -4582.96 -150.585 -124.059 -150.585 -4653.63 25.1448 -124.059 25.1448 -4322.05 GPRESSURE: 658 -4569.07 -158.437 -125.915 -136.203 -4639.34 40.878 -136.121 12.8908 -4314.6 ENERGY: 658 2425.0089 3611.5582 5743.4169 13.0807 -86867.7533 1204.4936 0.0000 0.0000 0.0000 -73870.1949 0.0000 -73870.1949 -73870.1949 0.0000 -4519.5493 -4507.6703 329585.6008 -4519.5493 -4507.6703 LINE MINIMIZER BRACKET: DX 5.29395e-06 0.000323279 DU -0.00759017 2.42737 DUDX -122.717 122.309 15103.3 PRESSURE: 659 -4582.82 -150.517 -124.114 -150.517 -4653.63 25.1152 -124.114 25.1152 -4321.94 GPRESSURE: 659 -4569.02 -158.389 -126 -136.144 -4639.39 40.8525 -136.203 12.8463 -4314.59 ENERGY: 659 2425.0444 3611.6298 5743.4085 13.0844 -86867.9431 1204.5719 0.0000 0.0000 0.0000 -73870.2042 0.0000 -73870.2042 -73870.2042 0.0000 -4519.4603 -4507.6647 329585.6008 -4519.4603 -4507.6647 LINE MINIMIZER BRACKET: DX 4.76456e-06 5.29395e-07 DU -0.00923759 0.00164743 DUDX -122.717 97.7798 122.309 PRESSURE: 660 -4582.83 -150.522 -124.11 -150.522 -4653.63 25.1175 -124.11 25.1175 -4321.95 GPRESSURE: 660 -4569.02 -158.392 -125.993 -136.148 -4639.38 40.8545 -136.197 12.85 -4314.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 2425.0408 3611.6226 5743.4093 13.0840 -86867.9239 1204.5641 0.0000 0.0000 0.0000 -73870.2031 0.0000 -73870.2031 -73870.2031 0.0000 -4519.4688 -4507.6649 329585.6008 -4519.4688 -4507.6649 LINE MINIMIZER BRACKET: DX 4.76456e-07 5.29395e-07 DU -0.00109773 0.00164743 DUDX 75.743 97.7798 122.309 PRESSURE: 661 -4582.82 -150.517 -124.114 -150.517 -4653.63 25.1152 -124.114 25.1152 -4321.94 GPRESSURE: 661 -4569.02 -158.389 -126 -136.144 -4639.39 40.8525 -136.203 12.8463 -4314.59 ENERGY: 661 2425.0444 3611.6298 5743.4085 13.0844 -86867.9431 1204.5719 0.0000 0.0000 0.0000 -73870.2042 0.0000 -73870.2042 -73870.2042 0.0000 -4519.4603 -4507.6647 329585.6008 -4519.4603 -4507.6647 LINE MINIMIZER REDUCING GRADIENT FROM 50942.7 TO 50.9427 PRESSURE: 662 -4578.87 -158.413 -127.42 -158.413 -4646.29 34.6417 -127.42 34.6417 -4324.51 GPRESSURE: 662 -4581.88 -164.563 -125.965 -145.315 -4645.72 46.6268 -136.507 19.8282 -4328.89 ENERGY: 662 2417.2394 3618.8954 5741.5341 13.0269 -86900.6474 1212.3299 0.0000 0.0000 0.0000 -73897.6218 0.0000 -73897.6218 -73897.6218 0.0000 -4516.5566 -4518.8304 329585.6008 -4516.5566 -4518.8304 PRESSURE: 663 -4590.07 -166.107 -131.742 -166.107 -4653.68 44.0982 -131.742 44.0982 -4340.99 GPRESSURE: 663 -4595.54 -170.856 -126.755 -154.58 -4652.27 52.6804 -137.607 27.1237 -4343.64 ENERGY: 663 2424.3464 3630.9423 5739.9075 13.1379 -86933.8376 1222.3102 0.0000 0.0000 0.0000 -73903.1934 0.0000 -73903.1934 -73903.1934 0.0000 -4528.2451 -4530.4849 329585.6008 -4528.2451 -4530.4849 PRESSURE: 664 -4657.16 -180.527 -143.8 -180.527 -4712.35 62.6537 -143.8 62.6537 -4417.11 GPRESSURE: 664 -4624.62 -183.41 -131.159 -173.089 -4665.67 65.3707 -142.508 42.4528 -4375.79 ENERGY: 664 2483.4523 3669.4021 5737.4147 13.8997 -87002.1061 1249.3301 0.0000 0.0000 0.0000 -73848.6072 0.0000 -73848.6072 -73848.6072 0.0000 -4595.5420 -4555.3615 329585.6008 -4595.5420 -4555.3615 LINE MINIMIZER BRACKET: DX 0.000750364 0.00150073 DU -5.5716 54.5861 DUDX -22066.4 6954.87 65741.1 PRESSURE: 665 -4586.03 -164.271 -130.59 -164.271 -4650.59 41.815 -130.59 41.815 -4335.75 GPRESSURE: 665 -4592.22 -169.331 -126.476 -152.334 -4650.71 51.1863 -137.254 25.3316 -4340.06 ENERGY: 665 2421.2600 3627.5905 5740.2779 13.0951 -86925.7987 1219.6881 0.0000 0.0000 0.0000 -73903.8870 0.0000 -73903.8870 -73903.8870 0.0000 -4524.1227 -4527.6636 329585.6008 -4524.1227 -4527.6636 LINE MINIMIZER BRACKET: DX 0.000568908 0.000181455 DU -6.26527 0.693673 DUDX -22066.4 -80.4885 6954.87 PRESSURE: 666 -4586.41 -164.467 -130.706 -164.467 -4650.86 42.0453 -130.706 42.0453 -4336.25 GPRESSURE: 666 -4592.56 -169.496 -126.505 -152.572 -4650.87 51.3373 -137.29 25.5111 -4340.43 ENERGY: 666 2421.5294 3627.9131 5740.2402 13.0989 -86926.6092 1219.9443 0.0000 0.0000 0.0000 -73903.8834 0.0000 -73903.8834 -73903.8834 0.0000 -4524.5060 -4527.9544 329585.6008 -4524.5060 -4527.9544 LINE MINIMIZER BRACKET: DX 0.000568908 1.81455e-05 DU -6.26527 0.00367489 DUDX -22066.4 -80.4885 622.489 PRESSURE: 667 -4586.08 -164.298 -130.61 -164.298 -4650.62 41.8455 -130.61 41.8455 -4335.83 GPRESSURE: 667 -4592.26 -169.354 -126.483 -152.367 -4650.73 51.2055 -137.263 25.3548 -4340.11 ENERGY: 667 2421.2978 3627.6362 5740.2725 13.0957 -86925.9122 1219.7245 0.0000 0.0000 0.0000 -73903.8855 0.0000 -73903.8855 -73903.8855 0.0000 -4524.1746 -4527.7025 329585.6008 -4524.1746 -4527.7025 LINE MINIMIZER BRACKET: DX 0.000568908 2.5803e-06 DU -6.26527 0.00149327 DUDX -22066.4 -80.4885 19.4456 LINE MINIMIZER REDUCING GRADIENT FROM 56941.1 TO 56.9411 PRESSURE: 668 -4610.73 -169.963 -127.847 -169.963 -4668.11 43.1333 -127.847 43.1333 -4324.27 GPRESSURE: 668 -4602.32 -171.374 -121.207 -156.48 -4658.21 54.9066 -131.405 28.5638 -4327.09 ENERGY: 668 2421.0906 3631.3979 5738.3542 12.6627 -86963.7005 1229.1181 0.0000 0.0000 0.0000 -73931.0771 0.0000 -73931.0771 -73931.0771 0.0000 -4534.3694 -4529.2082 329585.6008 -4534.3694 -4529.2082 PRESSURE: 669 -4652.83 -175.868 -124.54 -175.868 -4701.74 44.8487 -124.54 44.8487 -4329.35 GPRESSURE: 669 -4614.22 -173.894 -115.452 -161.058 -4665.82 59.2876 -125.016 32.4665 -4315.88 ENERGY: 669 2437.8096 3640.6048 5736.8091 12.6965 -87002.2228 1240.9251 0.0000 0.0000 0.0000 -73933.3777 0.0000 -73933.3777 -73933.3777 0.0000 -4561.3051 -4531.9752 329585.6008 -4561.3051 -4531.9752 PRESSURE: 670 -4790.41 -188.458 -116.228 -188.458 -4816.25 49.8788 -116.228 49.8788 -4388.79 GPRESSURE: 670 -4644.51 -180.522 -102.474 -171.713 -4680.22 70.3458 -110.615 42.5846 -4298.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 2522.5173 3675.2878 5734.8775 14.1449 -87081.5575 1272.2136 0.0000 0.0000 0.0000 -73862.5165 0.0000 -73862.5165 -73862.5165 0.0000 -4665.1494 -4540.9192 329585.6008 -4665.1494 -4540.9192 LINE MINIMIZER BRACKET: DX 0.000698652 0.0013973 DU -2.30062 70.8612 DUDX -21318.1 14545.4 87385 PRESSURE: 671 -4633.45 -173.441 -125.957 -173.441 -4685.99 44.0968 -125.957 44.0968 -4325.25 GPRESSURE: 671 -4609.04 -172.813 -117.859 -159.146 -4662.62 57.4133 -127.688 30.7982 -4320.21 ENERGY: 671 2428.9439 3636.1948 5737.3932 12.6267 -86986.3613 1235.8136 0.0000 0.0000 0.0000 -73935.3891 0.0000 -73935.3891 -73935.3891 0.0000 -4548.2285 -4530.6215 329585.6008 -4548.2285 -4530.6215 LINE MINIMIZER BRACKET: DX 0.000413811 0.000284841 DU -4.31203 2.01141 DUDX -21318.1 -111.32 14545.4 PRESSURE: 672 -4635.27 -173.665 -125.814 -173.665 -4687.48 44.1653 -125.814 44.1653 -4325.54 GPRESSURE: 672 -4609.56 -172.899 -117.617 -159.317 -4662.97 57.5939 -127.417 30.9573 -4319.78 ENERGY: 672 2429.7033 3636.5951 5737.3320 12.6302 -86987.9573 1236.3062 0.0000 0.0000 0.0000 -73935.3905 0.0000 -73935.3905 -73935.3905 0.0000 -4549.4294 -4530.7669 329585.6008 -4549.4294 -4530.7669 LINE MINIMIZER BRACKET: DX 2.84841e-05 0.000256356 DU -0.00138169 2.01279 DUDX -111.32 1352.18 14545.4 LINE MINIMIZER REDUCING GRADIENT FROM 60015.3 TO 60.0153 PRESSURE: 673 -4600.41 -154.407 -140.102 -154.407 -4690.28 39.4466 -140.102 39.4466 -4335.74 GPRESSURE: 673 -4570.52 -153.062 -136.374 -140.737 -4661.26 54.2651 -143.492 27.8867 -4320.66 ENERGY: 673 2427.6046 3634.6294 5735.7803 12.9038 -87015.7070 1245.4610 0.0000 0.0000 0.0000 -73959.3280 0.0000 -73959.3280 -73959.3280 0.0000 -4542.1469 -4517.4797 329585.6008 -4542.1469 -4517.4797 PRESSURE: 674 -4585.95 -135.521 -153.864 -135.521 -4711.02 34.1358 -153.864 34.1358 -4364.37 GPRESSURE: 674 -4534.84 -133.936 -154.636 -122.926 -4660.19 50.6673 -159.016 24.5836 -4323.63 ENERGY: 674 2448.8448 3638.8558 5734.5698 13.5877 -87044.2576 1257.2231 0.0000 0.0000 0.0000 -73951.1764 0.0000 -73951.1764 -73951.1764 0.0000 -4553.7795 -4506.2182 329585.6008 -4553.7795 -4506.2182 LINE MINIMIZER BRACKET: DX 0.000666284 0.000666284 DU -23.9375 8.15153 DUDX -60015.3 -11807.7 36629.8 PRESSURE: 675 -4595 -149.692 -143.513 -149.692 -4693.77 38.208 -143.513 38.208 -4341.13 GPRESSURE: 675 -4561.48 -148.255 -140.889 -136.246 -4661 53.4129 -147.337 27.1046 -4321.25 ENERGY: 675 2430.6549 3635.0952 5735.4512 13.0344 -87022.6824 1248.1033 0.0000 0.0000 0.0000 -73960.3433 0.0000 -73960.3433 -73960.3433 0.0000 -4543.3001 -4514.5761 329585.6008 -4543.3001 -4514.5761 LINE MINIMIZER BRACKET: DX 0.000163615 0.000502669 DU -1.01539 9.16692 DUDX -11807.7 60.9323 36629.8 PRESSURE: 676 -4595.47 -150.18 -143.17 -150.18 -4693.38 38.3324 -143.17 38.3324 -4340.5 GPRESSURE: 676 -4562.36 -148.75 -140.436 -136.71 -4661.02 53.4963 -146.95 27.1825 -4321.15 ENERGY: 676 2430.2865 3635.0318 5735.4832 13.0203 -87021.9672 1247.8320 0.0000 0.0000 0.0000 -73960.3134 0.0000 -73960.3134 -73960.3134 0.0000 -4543.1154 -4514.8428 329585.6008 -4543.1154 -4514.8428 LINE MINIMIZER BRACKET: DX 1.63615e-05 0.000502669 DU -0.0298977 9.16692 DUDX -1126.7 60.9323 36629.8 PRESSURE: 677 -4595.06 -149.74 -143.479 -149.74 -4693.74 38.2264 -143.479 38.2264 -4341.07 GPRESSURE: 677 -4561.57 -148.304 -140.844 -136.292 -4661.01 53.427 -147.298 27.1182 -4321.25 ENERGY: 677 2430.6174 3635.0887 5735.4544 13.0330 -87022.6180 1248.0761 0.0000 0.0000 0.0000 -73960.3484 0.0000 -73960.3484 -73960.3484 0.0000 -4543.2895 -4514.6109 329585.6008 -4543.2895 -4514.6109 LINE MINIMIZER BRACKET: DX 1.47254e-05 1.63615e-06 DU -0.0349323 0.00503469 DUDX -1126.7 -57.7983 60.9323 LINE MINIMIZER REDUCING GRADIENT FROM 46081.5 TO 46.0815 PRESSURE: 678 -4580.23 -153.897 -144.218 -153.897 -4666.92 40.6335 -144.218 40.6335 -4323.43 GPRESSURE: 678 -4564.78 -154.918 -146.029 -144.117 -4648.73 53.2085 -152.472 29.7735 -4313.37 ENERGY: 678 2424.5912 3629.4818 5734.7193 13.0315 -87027.3911 1250.2859 0.0000 0.0000 0.0000 -73975.2815 0.0000 -73975.2815 -73975.2815 0.0000 -4523.5285 -4508.9579 329585.6008 -4523.5285 -4508.9579 PRESSURE: 679 -4569.02 -158.029 -145.025 -158.029 -4643.5 43.0944 -145.025 43.0944 -4309.16 GPRESSURE: 679 -4568.27 -161.565 -151.307 -151.991 -4636.54 53.0952 -157.722 32.549 -4305.73 ENERGY: 679 2422.0044 3624.9881 5734.0367 13.0683 -87032.3703 1253.0126 0.0000 0.0000 0.0000 -73985.2602 0.0000 -73985.2602 -73985.2602 0.0000 -4507.2272 -4503.5140 329585.6008 -4507.2272 -4503.5140 PRESSURE: 680 -4557.3 -166.317 -146.971 -166.317 -4606.25 47.9876 -146.971 47.9876 -4290.41 GPRESSURE: 680 -4576 -175.051 -162.266 -167.957 -4611.9 52.9813 -168.587 38.2557 -4290.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 2427.1291 3619.3418 5732.8283 13.2590 -87042.6631 1260.0322 0.0000 0.0000 0.0000 -73990.0726 0.0000 -73990.0726 -73990.0726 0.0000 -4484.6540 -4492.9311 329585.6008 -4484.6540 -4492.9311 PRESSURE: 681 -4576.38 -182.722 -152.252 -182.722 -4570.58 58.0043 -152.252 58.0043 -4291.75 GPRESSURE: 681 -4594.13 -202.582 -185.891 -200.505 -4562.05 53.5212 -191.769 50.6607 -4262.4 ENERGY: 681 2478.5651 3621.4239 5731.0207 14.1230 -87064.6536 1280.5051 0.0000 0.0000 0.0000 -73939.0158 0.0000 -73939.0158 -73939.0158 0.0000 -4479.5679 -4472.8599 329585.6008 -4479.5679 -4472.8599 LINE MINIMIZER BRACKET: DX 0.000758155 0.00151631 DU -4.81248 51.0568 DUDX -19589.3 6909.85 60204.8 PRESSURE: 682 -4559 -164.197 -146.415 -164.197 -4614.65 46.7222 -146.415 46.7222 -4294.06 GPRESSURE: 682 -4573.91 -171.559 -159.35 -163.806 -4618.29 53.0065 -165.705 36.7523 -4294.72 ENERGY: 682 2424.4716 3620.3839 5733.1233 13.1941 -87039.9261 1258.0002 0.0000 0.0000 0.0000 -73990.7529 0.0000 -73990.7529 -73990.7529 0.0000 -4489.2357 -4495.6395 329585.6008 -4489.2357 -4495.6395 LINE MINIMIZER BRACKET: DX 0.000560578 0.000197577 DU -5.49275 0.680268 DUDX -19589.3 -0.0684931 6909.85 LINE MINIMIZER REDUCING GRADIENT FROM 55376.1 TO 55.3761 PRESSURE: 683 -4540.74 -144.163 -148.701 -144.163 -4619.98 52.5248 -148.701 52.5248 -4273.39 GPRESSURE: 683 -4555.62 -153.773 -159.567 -148.985 -4620.08 60.6673 -168.867 46.7185 -4271.46 ENERGY: 683 2426.0942 3609.1079 5731.2160 12.8179 -87061.0077 1265.3857 0.0000 0.0000 0.0000 -74016.3859 0.0000 -74016.3859 -74016.3859 0.0000 -4478.0362 -4482.3869 329585.6008 -4478.0362 -4482.3869 PRESSURE: 684 -4538.93 -123.269 -151.663 -123.269 -4640.6 58.1139 -151.663 58.1139 -4269.24 GPRESSURE: 684 -4538.42 -135.526 -160.585 -133.767 -4621.74 68.2546 -172.808 56.6841 -4250.27 ENERGY: 684 2444.0901 3602.8998 5729.5424 12.7087 -87082.5487 1275.0152 0.0000 0.0000 0.0000 -74018.2926 0.0000 -74018.2926 -74018.2926 0.0000 -4482.9237 -4470.1406 329585.6008 -4482.9237 -4470.1406 PRESSURE: 685 -4585.69 -78.5257 -160.082 -78.5257 -4727.98 68.4498 -160.082 68.4498 -4310.55 GPRESSURE: 685 -4508.39 -97.2362 -165.402 -101.855 -4624.93 82.9103 -183.386 76.3498 -4213.81 ENERGY: 685 2529.5635 3605.7259 5726.9105 13.3051 -87127.6809 1301.4120 0.0000 0.0000 0.0000 -73950.7640 0.0000 -73950.7640 -73950.7640 0.0000 -4541.4097 -4449.0436 329585.6008 -4541.4097 -4449.0436 LINE MINIMIZER BRACKET: DX 0.000676008 0.00135202 DU -1.90663 67.5286 DUDX -20591.4 14428 85580.6 PRESSURE: 686 -4537.74 -132.116 -150.358 -132.116 -4630.17 55.7991 -150.358 55.7991 -4269.03 GPRESSURE: 686 -4545.54 -143.219 -160.082 -140.189 -4621.12 65.0905 -171.09 52.5115 -4258.95 ENERGY: 686 2434.5676 3604.8792 5730.2137 12.7218 -87073.5293 1270.7088 0.0000 0.0000 0.0000 -74020.4382 0.0000 -74020.4382 -74020.4382 0.0000 -4478.9812 -4475.1993 329585.6008 -4478.9812 -4475.1993 LINE MINIMIZER BRACKET: DX 0.000393274 0.000282734 DU -4.05225 2.14563 DUDX -20591.4 -253.721 14428 PRESSURE: 687 -4537.71 -131.254 -150.467 -131.254 -4631.08 56.0328 -150.467 56.0328 -4268.9 GPRESSURE: 687 -4544.8 -142.468 -160.108 -139.567 -4621.16 65.4079 -171.238 52.9288 -4258.05 ENERGY: 687 2435.3905 3604.6413 5730.1447 12.7184 -87074.4145 1271.1213 0.0000 0.0000 0.0000 -74020.3984 0.0000 -74020.3984 -74020.3984 0.0000 -4479.2340 -4474.6700 329585.6008 -4479.2340 -4474.6700 LINE MINIMIZER BRACKET: DX 0.000393274 2.82734e-05 DU -4.05225 0.0398393 DUDX -20591.4 -253.721 1211.86 PRESSURE: 688 -4537.75 -132.03 -150.371 -132.03 -4630.26 55.8238 -150.371 55.8238 -4269.02 GPRESSURE: 688 -4545.47 -143.145 -160.088 -140.127 -4621.11 65.1236 -171.107 52.5551 -4258.86 ENERGY: 688 2434.6486 3604.8550 5730.2068 12.7214 -87073.6191 1270.7499 0.0000 0.0000 0.0000 -74020.4375 0.0000 -74020.4375 -74020.4375 0.0000 -4479.0067 -4475.1479 329585.6008 -4479.0067 -4475.1479 LINE MINIMIZER BRACKET: DX 0.000393274 2.82734e-06 DU -4.05225 0.000736203 DUDX -20591.4 -253.721 -107.229 PRESSURE: 689 -4537.74 -132.116 -150.358 -132.116 -4630.17 55.7991 -150.358 55.7991 -4269.03 GPRESSURE: 689 -4545.54 -143.219 -160.082 -140.189 -4621.12 65.0905 -171.09 52.5115 -4258.95 ENERGY: 689 2434.5676 3604.8792 5730.2137 12.7218 -87073.5293 1270.7088 0.0000 0.0000 0.0000 -74020.4382 0.0000 -74020.4382 -74020.4382 0.0000 -4478.9812 -4475.1993 329585.6008 -4478.9812 -4475.1993 LINE MINIMIZER REDUCING GRADIENT FROM 54753.5 TO 54.7535 PRESSURE: 690 -4576.41 -133.803 -156.102 -133.803 -4655.21 46.1152 -156.102 46.1152 -4310.61 GPRESSURE: 690 -4551.17 -142.626 -158.433 -142.475 -4619.41 58.6202 -168.445 47.0051 -4263.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 2441.4046 3596.9490 5728.4751 12.5891 -87103.0305 1277.7367 0.0000 0.0000 0.0000 -74045.8759 0.0000 -74045.8759 -74045.8759 0.0000 -4514.0789 -4478.0604 329585.6008 -4514.0789 -4478.0604 PRESSURE: 691 -4631.31 -135.006 -161.487 -135.006 -4695.98 36.4587 -161.487 36.4587 -4368.74 GPRESSURE: 691 -4557.42 -142.155 -156.41 -144.968 -4617.92 52.4114 -165.421 41.8553 -4270.08 ENERGY: 691 2463.4402 3594.3586 5727.0544 12.8193 -87133.3023 1287.1150 0.0000 0.0000 0.0000 -74048.5148 0.0000 -74048.5148 -74048.5148 0.0000 -4565.3451 -4481.8062 329585.6008 -4565.3451 -4481.8062 PRESSURE: 692 -4788.68 -135.627 -171.274 -135.627 -4823.55 17.2412 -171.274 17.2412 -4534.83 GPRESSURE: 692 -4570.71 -141.29 -151.239 -150.2 -4614.31 40.8188 -158.192 32.579 -4288.32 ENERGY: 692 2553.7201 3605.2262 5725.1735 14.3521 -87195.7924 1313.2921 0.0000 0.0000 0.0000 -73984.0284 0.0000 -73984.0284 -73984.0284 0.0000 -4715.6834 -4491.1164 329585.6008 -4715.6834 -4491.1164 LINE MINIMIZER BRACKET: DX 0.000675718 0.00135144 DU -2.6389 64.4864 DUDX -20989.4 13067.1 82504.4 PRESSURE: 693 -4608.32 -134.609 -159.452 -134.609 -4678.5 40.1549 -159.452 40.1549 -4344.45 GPRESSURE: 693 -4555 -142.328 -157.224 -143.993 -4618.54 54.7529 -166.628 43.7792 -4267.43 ENERGY: 693 2453.1508 3594.7232 5727.5635 12.6880 -87121.6041 1283.2213 0.0000 0.0000 0.0000 -74050.2574 0.0000 -74050.2574 -74050.2574 0.0000 -4543.7542 -4480.3217 329585.6008 -4543.7542 -4480.3217 LINE MINIMIZER BRACKET: DX 0.0004156 0.000260118 DU -4.38144 1.74254 DUDX -20989.4 -85.1494 13067.1 PRESSURE: 694 -4610.49 -134.667 -159.656 -134.667 -4680.17 39.8103 -159.656 39.8103 -4346.77 GPRESSURE: 694 -4555.22 -142.325 -157.141 -144.103 -4618.51 54.5438 -166.506 43.6107 -4267.68 ENERGY: 694 2454.0777 3594.6511 5727.5104 12.6987 -87122.7724 1283.5946 0.0000 0.0000 0.0000 -74050.2398 0.0000 -74050.2398 -74050.2398 0.0000 -4545.8100 -4480.4685 329585.6008 -4545.8100 -4480.4685 LINE MINIMIZER BRACKET: DX 0.0004156 2.60118e-05 DU -4.38144 0.0176001 DUDX -20989.4 -85.1494 1227.5 PRESSURE: 695 -4608.54 -134.622 -159.473 -134.622 -4678.67 40.118 -159.473 40.118 -4344.68 GPRESSURE: 695 -4555.03 -142.335 -157.216 -144.01 -4618.54 54.7295 -166.618 43.76 -4267.46 ENERGY: 695 2453.2425 3594.7156 5727.5581 12.6890 -87121.7252 1283.2585 0.0000 0.0000 0.0000 -74050.2614 0.0000 -74050.2614 -74050.2614 0.0000 -4543.9637 -4480.3414 329585.6008 -4543.9637 -4480.3414 LINE MINIMIZER BRACKET: DX 2.60118e-06 2.34106e-05 DU -0.00401575 0.0216159 DUDX -85.1494 46.2065 1227.5 LINE MINIMIZER REDUCING GRADIENT FROM 52114.8 TO 52.1148 PRESSURE: 696 -4623.7 -137.882 -160.726 -137.882 -4667.93 41.5015 -160.726 41.5015 -4327.73 GPRESSURE: 696 -4566.16 -140.402 -163.449 -145.616 -4613.02 49.5189 -166.517 43.7298 -4253.1 ENERGY: 696 2449.0391 3589.8532 5726.2300 12.4221 -87139.6853 1288.2879 0.0000 0.0000 0.0000 -74073.8529 0.0000 -74073.8529 -74073.8529 0.0000 -4539.7864 -4477.4303 329585.6008 -4539.7864 -4477.4303 PRESSURE: 697 -4654.62 -140.885 -162.261 -140.885 -4672.13 43.0353 -162.261 43.0353 -4326.98 GPRESSURE: 697 -4578.23 -138.455 -169.758 -147.235 -4607.73 44.8164 -166.473 44.1876 -4240.72 ENERGY: 697 2461.1777 3590.2510 5725.1343 12.3260 -87158.2549 1295.5504 0.0000 0.0000 0.0000 -74073.8155 0.0000 -74073.8155 -74073.8155 0.0000 -4551.2459 -4475.5630 329585.6008 -4551.2459 -4475.5630 LINE MINIMIZER BRACKET: DX 0.000680852 0.000680852 DU -23.5916 0.0374342 DUDX -52114.8 -17449.2 17294.9 PRESSURE: 698 -4637.1 -139.39 -161.454 -139.39 -4668.18 42.2976 -161.454 42.2976 -4325.33 GPRESSURE: 698 -4572.02 -139.417 -166.586 -146.398 -4610.37 47.166 -166.488 43.948 -4246.7 ENERGY: 698 2453.0469 3589.3944 5725.6550 12.3527 -87148.8556 1291.6243 0.0000 0.0000 0.0000 -74076.7823 0.0000 -74076.7823 -74076.7823 0.0000 -4543.5368 -4476.3631 329585.6008 -4543.5368 -4476.3631 LINE MINIMIZER BRACKET: DX 0.000339357 0.000341495 DU -2.92931 2.96675 DUDX -17449.2 -147.952 17294.9 PRESSURE: 699 -4638.67 -139.543 -161.517 -139.543 -4668.41 42.3753 -161.517 42.3753 -4325.33 GPRESSURE: 699 -4572.63 -139.32 -166.887 -146.483 -4610.12 46.9331 -166.468 43.9725 -4246.08 ENERGY: 699 2453.6750 3589.4206 5725.6003 12.3481 -87149.7931 1291.9911 0.0000 0.0000 0.0000 -74076.7580 0.0000 -74076.7580 -74076.7580 0.0000 -4544.1364 -4476.2778 329585.6008 -4544.1364 -4476.2778 LINE MINIMIZER BRACKET: DX 0.000339357 3.41495e-05 DU -2.92931 0.0242597 DUDX -17449.2 -147.952 1594.82 PRESSURE: 700 -4637.26 -139.402 -161.46 -139.402 -4668.2 42.3138 -161.46 42.3138 -4325.33 GPRESSURE: 700 -4572.09 -139.404 -166.616 -146.403 -4610.35 47.1511 -166.486 43.9588 -4246.64 TIMING: 700 CPU: 7.40667, 0.00960734/step Wall: 7.40666, 0.00960734/step, 0.00880673 hours remaining, 3562.230469 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 2453.1079 3589.3964 5725.6495 12.3522 -87148.9504 1291.6608 0.0000 0.0000 0.0000 -74076.7836 0.0000 -74076.7836 -74076.7836 0.0000 -4543.5963 -4476.3559 329585.6008 -4543.5963 -4476.3559 LINE MINIMIZER BRACKET: DX 3.41495e-06 3.07346e-05 DU -0.00139275 0.0256525 DUDX -147.952 26.3043 1594.82 LINE MINIMIZER REDUCING GRADIENT FROM 48737.3 TO 48.7373 PRESSURE: 701 -4615.73 -132.739 -158.25 -132.739 -4658.24 47.9229 -158.25 47.9229 -4309.63 GPRESSURE: 701 -4567.81 -132.368 -164.836 -140.033 -4618.04 50.9375 -162.362 48.0844 -4251.38 ENERGY: 701 2444.8031 3588.0187 5724.9895 12.1980 -87154.9567 1294.0190 0.0000 0.0000 0.0000 -74090.9284 0.0000 -74090.9284 -74090.9284 0.0000 -4527.8702 -4479.0782 329585.6008 -4527.8702 -4479.0782 PRESSURE: 702 -4598.32 -125.919 -155.234 -125.919 -4652.1 53.5082 -155.234 53.5082 -4297.37 GPRESSURE: 702 -4564.23 -125.214 -163.267 -133.528 -4626.09 54.7896 -158.431 52.2761 -4256.33 ENERGY: 702 2440.3422 3587.7514 5724.3911 12.0974 -87161.1867 1296.8491 0.0000 0.0000 0.0000 -74099.7555 0.0000 -74099.7555 -74099.7555 0.0000 -4515.9345 -4482.2168 329585.6008 -4515.9345 -4482.2168 PRESSURE: 703 -4575.68 -111.456 -149.609 -111.456 -4650.2 64.3465 -149.609 64.3465 -4283.2 GPRESSURE: 703 -4558.99 -110.191 -160.591 -119.762 -4642.2 62.4128 -150.975 60.6233 -4266.79 ENERGY: 703 2442.9687 3590.5524 5723.3763 12.0532 -87173.9912 1303.9575 0.0000 0.0000 0.0000 -74101.0831 0.0000 -74101.0831 -74101.0831 0.0000 -4503.0240 -4489.3226 329585.6008 -4503.0240 -4489.3226 PRESSURE: 704 -4578.72 -80.0595 -139.991 -80.0595 -4688.84 84.6403 -139.991 84.6403 -4295.44 GPRESSURE: 704 -4555.73 -77.9575 -156.94 -90.0028 -4675.43 77.2894 -137.639 77.0861 -4289.16 ENERGY: 704 2494.6586 3609.5374 5722.0579 12.5624 -87201.1105 1324.2297 0.0000 0.0000 0.0000 -74038.0644 0.0000 -74038.0644 -74038.0644 0.0000 -4521.0007 -4506.7752 329585.6008 -4521.0007 -4506.7752 LINE MINIMIZER BRACKET: DX 0.000693199 0.0013864 DU -1.32753 63.0187 DUDX -17498 13891.8 77398.8 PRESSURE: 705 -4583.66 -117.887 -151.997 -117.887 -4649.26 59.5462 -151.997 59.5462 -4287.8 GPRESSURE: 705 -4561.02 -116.857 -161.683 -125.88 -4635.05 58.9793 -154.171 56.8641 -4262.17 ENERGY: 705 2439.9160 3588.7733 5723.7925 12.0473 -87168.3148 1300.5931 0.0000 0.0000 0.0000 -74103.1926 0.0000 -74103.1926 -74103.1926 0.0000 -4506.9074 -4486.0770 329585.6008 -4506.9074 -4486.0770 LINE MINIMIZER BRACKET: DX 0.000388592 0.000304607 DU -3.43709 2.10956 DUDX -17498 75.6665 13891.8 PRESSURE: 706 -4584.91 -118.701 -152.321 -118.701 -4649.32 58.9456 -152.321 58.9456 -4288.57 GPRESSURE: 706 -4561.31 -117.7 -161.84 -126.653 -4634.12 58.5587 -154.595 56.4032 -4261.59 ENERGY: 706 2439.7408 3588.6082 5723.8489 12.0494 -87167.5947 1300.1912 0.0000 0.0000 0.0000 -74103.1562 0.0000 -74103.1562 -74103.1562 0.0000 -4507.6027 -4485.6741 329585.6008 -4507.6027 -4485.6741 LINE MINIMIZER BRACKET: DX 3.88592e-05 0.000304607 DU -0.0364287 2.10956 DUDX -1684.21 75.6665 13891.8 PRESSURE: 707 -4583.78 -117.967 -152.029 -117.967 -4649.26 59.4826 -152.029 59.4826 -4287.88 GPRESSURE: 707 -4561.04 -116.94 -161.697 -125.955 -4634.95 58.9339 -154.212 56.8142 -4262.11 ENERGY: 707 2439.8963 3588.7562 5723.7981 12.0474 -87168.2418 1300.5526 0.0000 0.0000 0.0000 -74103.1911 0.0000 -74103.1911 -74103.1911 0.0000 -4506.9737 -4486.0353 329585.6008 -4506.9737 -4486.0353 LINE MINIMIZER BRACKET: DX 3.88592e-06 0.000304607 DU -0.00154338 2.10956 DUDX -100.375 75.6665 13891.8 PRESSURE: 708 -4583.68 -117.896 -151.998 -117.896 -4649.26 59.5418 -151.998 59.5418 -4287.81 GPRESSURE: 708 -4561.02 -116.867 -161.682 -125.888 -4635.04 58.9767 -154.173 56.8614 -4262.17 ENERGY: 708 2439.9140 3588.7716 5723.7931 12.0473 -87168.3095 1300.5891 0.0000 0.0000 0.0000 -74103.1945 0.0000 -74103.1945 -74103.1945 0.0000 -4506.9163 -4486.0751 329585.6008 -4506.9163 -4486.0751 LINE MINIMIZER BRACKET: DX 3.49733e-06 3.88592e-07 DU -0.00339525 0.00185187 DUDX -100.375 58.0782 75.6665 PRESSURE: 709 -4583.69 -117.903 -152.001 -117.903 -4649.26 59.5366 -152.001 59.5366 -4287.82 GPRESSURE: 709 -4561.02 -116.874 -161.683 -125.894 -4635.03 58.9734 -154.176 56.8575 -4262.16 ENERGY: 709 2439.9122 3588.7701 5723.7936 12.0473 -87168.3018 1300.5854 0.0000 0.0000 0.0000 -74103.1933 0.0000 -74103.1933 -74103.1933 0.0000 -4506.9210 -4486.0700 329585.6008 -4506.9210 -4486.0700 LINE MINIMIZER BRACKET: DX 3.49733e-07 3.88592e-07 DU -0.00119728 0.00185187 DUDX 42.2255 58.0782 75.6665 PRESSURE: 710 -4583.68 -117.896 -151.998 -117.896 -4649.26 59.5418 -151.998 59.5418 -4287.81 GPRESSURE: 710 -4561.02 -116.867 -161.682 -125.888 -4635.04 58.9767 -154.173 56.8614 -4262.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 2439.9140 3588.7716 5723.7931 12.0473 -87168.3095 1300.5891 0.0000 0.0000 0.0000 -74103.1945 0.0000 -74103.1945 -74103.1945 0.0000 -4506.9163 -4486.0751 329585.6008 -4506.9163 -4486.0751 LINE MINIMIZER REDUCING GRADIENT FROM 50670.9 TO 50.6709 PRESSURE: 711 -4591.79 -123.879 -153.762 -123.879 -4643.9 46.5905 -153.762 46.5905 -4295.28 GPRESSURE: 711 -4575.33 -128.927 -159.09 -137.781 -4631.25 50.6025 -154.191 45.7357 -4279.56 ENERGY: 711 2433.6381 3594.2452 5722.4892 12.0241 -87194.1876 1304.5852 0.0000 0.0000 0.0000 -74127.2058 0.0000 -74127.2058 -74127.2058 0.0000 -4510.3259 -4495.3790 329585.6008 -4510.3259 -4495.3790 PRESSURE: 712 -4615.47 -129.964 -155.278 -129.964 -4653.05 33.4485 -155.278 33.4485 -4317.47 GPRESSURE: 712 -4590.9 -141.512 -156.288 -150.191 -4627.69 42.3615 -153.988 34.7892 -4298.17 ENERGY: 712 2440.8115 3604.2410 5721.4208 12.2209 -87220.6367 1310.5597 0.0000 0.0000 0.0000 -74131.3828 0.0000 -74131.3828 -74131.3828 0.0000 -4528.6630 -4505.5846 329585.6008 -4528.6630 -4505.5846 PRESSURE: 713 -4709.2 -141.409 -157.165 -141.409 -4714.26 7.10642 -157.165 7.10642 -4404.79 GPRESSURE: 713 -4625.45 -167.189 -149.605 -175.43 -4620.63 26.7334 -152.383 13.902 -4337.62 ENERGY: 713 2495.4916 3637.8433 5719.9920 13.2562 -87274.8667 1328.7371 0.0000 0.0000 0.0000 -74079.5466 0.0000 -74079.5466 -74079.5466 0.0000 -4609.4164 -4527.8996 329585.6008 -4609.4164 -4527.8996 LINE MINIMIZER BRACKET: DX 0.000669253 0.00133851 DU -4.17697 51.8362 DUDX -20998.5 8726.04 68689.2 PRESSURE: 714 -4606.97 -128.15 -154.897 -128.15 -4648.96 37.3058 -154.897 37.3058 -4309.49 GPRESSURE: 714 -4586.24 -137.762 -157.163 -146.494 -4628.77 44.7629 -154.103 37.9696 -4292.63 ENERGY: 714 2437.3335 3600.8596 5721.7079 12.1411 -87212.8893 1308.6099 0.0000 0.0000 0.0000 -74132.2374 0.0000 -74132.2374 -74132.2374 0.0000 -4521.8050 -4502.5445 329585.6008 -4521.8050 -4502.5445 LINE MINIMIZER BRACKET: DX 0.000474163 0.00019509 DU -5.03159 0.854615 DUDX -20998.5 50.5593 8726.04 LINE MINIMIZER REDUCING GRADIENT FROM 53647.4 TO 53.6474 PRESSURE: 715 -4621.03 -122.773 -158.939 -122.773 -4663.17 29.5341 -158.939 29.5341 -4303.7 GPRESSURE: 715 -4578.39 -131.612 -160.144 -141.374 -4620.03 40.1916 -160.805 33.1474 -4268.23 ENERGY: 715 2439.8732 3610.7365 5720.2865 12.1426 -87250.6484 1312.5519 0.0000 0.0000 0.0000 -74155.0576 0.0000 -74155.0576 -74155.0576 0.0000 -4529.2994 -4488.8827 329585.6008 -4529.2994 -4488.8827 PRESSURE: 716 -4651.38 -116.448 -163.266 -116.448 -4692.83 22.2521 -163.266 22.2521 -4313.66 GPRESSURE: 716 -4571.93 -125.033 -163.319 -135.832 -4611.99 36.4576 -167.734 29.1665 -4244.97 ENERGY: 716 2458.7948 3625.7801 5719.1449 12.3816 -87288.7970 1318.5926 0.0000 0.0000 0.0000 -74154.1029 0.0000 -74154.1029 -74154.1029 0.0000 -4552.6259 -4476.2998 329585.6008 -4552.6259 -4476.2998 LINE MINIMIZER BRACKET: DX 0.000643128 0.000643128 DU -22.8203 0.954714 DUDX -53647.4 -17104.3 19684 PRESSURE: 717 -4633.02 -119.942 -160.953 -119.942 -4674.95 26.2191 -160.953 26.2191 -4306.35 GPRESSURE: 717 -4575.3 -128.599 -161.636 -138.842 -4616.28 38.4692 -164.02 31.3094 -4257.41 ENERGY: 717 2446.5363 3617.0166 5719.7267 12.2241 -87268.1818 1315.0661 0.0000 0.0000 0.0000 -74157.6119 0.0000 -74157.6119 -74157.6119 0.0000 -4538.1038 -4482.9992 329585.6008 -4538.1038 -4482.9992 LINE MINIMIZER BRACKET: DX 0.000295884 0.000347244 DU -2.55426 3.50898 DUDX -17104.3 -214.541 19684 PRESSURE: 718 -4634.65 -119.605 -161.147 -119.605 -4676.54 25.8273 -161.147 25.8273 -4306.85 GPRESSURE: 718 -4574.95 -128.248 -161.768 -138.549 -4615.86 38.2699 -164.357 31.0953 -4256.13 ENERGY: 718 2447.5461 3617.8253 5719.6649 12.2369 -87270.2364 1315.3906 0.0000 0.0000 0.0000 -74157.5726 0.0000 -74157.5726 -74157.5726 0.0000 -4539.3466 -4482.3133 329585.6008 -4539.3466 -4482.3133 LINE MINIMIZER BRACKET: DX 0.000295884 3.47244e-05 DU -2.55426 0.0393101 DUDX -17104.3 -214.541 1771.19 PRESSURE: 719 -4633.18 -119.912 -160.966 -119.912 -4675.11 26.1754 -160.966 26.1754 -4306.4 GPRESSURE: 719 -4575.27 -128.569 -161.644 -138.818 -4616.25 38.4445 -164.047 31.2833 -4257.29 ENERGY: 719 2446.6351 3617.0968 5719.7205 12.2254 -87268.3939 1315.0983 0.0000 0.0000 0.0000 -74157.6179 0.0000 -74157.6179 -74157.6179 0.0000 -4538.2340 -4482.9384 329585.6008 -4538.2340 -4482.9384 LINE MINIMIZER BRACKET: DX 3.47244e-06 3.12519e-05 DU -0.00594871 0.0452588 DUDX -214.541 -16.4159 1771.19 LINE MINIMIZER REDUCING GRADIENT FROM 49000.7 TO 49.0007 PRESSURE: 720 -4626.89 -124.893 -160.039 -124.893 -4667.07 28.8495 -160.039 28.8495 -4298.91 GPRESSURE: 720 -4575.44 -130.807 -162.204 -140.102 -4616.52 41.2913 -163.88 34.8752 -4252.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 2442.4451 3619.6647 5718.9670 12.2325 -87282.0537 1317.2784 0.0000 0.0000 0.0000 -74171.4659 0.0000 -74171.4659 -74171.4659 0.0000 -4530.9567 -4481.6498 329585.6008 -4530.9567 -4481.6498 PRESSURE: 721 -4624.41 -129.8 -159.369 -129.8 -4662.4 31.4924 -159.369 31.4924 -4295.29 GPRESSURE: 721 -4576.01 -133.08 -162.971 -141.449 -4616.69 44.1665 -163.926 38.5041 -4249.24 ENERGY: 721 2441.4270 3623.3204 5718.2678 12.2802 -87295.9321 1319.9182 0.0000 0.0000 0.0000 -74180.7185 0.0000 -74180.7185 -74180.7185 0.0000 -4527.3682 -4480.6472 329585.6008 -4527.3682 -4480.6472 PRESSURE: 722 -4630.59 -139.084 -158.494 -139.084 -4663.82 36.6545 -158.494 36.6545 -4298.52 GPRESSURE: 722 -4577.98 -137.426 -164.803 -143.981 -4617.35 49.9546 -164.368 45.8214 -4242.29 ENERGY: 722 2448.9120 3633.8965 5717.0374 12.4975 -87324.1308 1326.6088 0.0000 0.0000 0.0000 -74185.1786 0.0000 -74185.1786 -74185.1786 0.0000 -4530.9777 -4479.2070 329585.6008 -4530.9777 -4479.2070 PRESSURE: 723 -4686.22 -155.987 -158.503 -155.987 -4707.9 46.5443 -158.503 46.5443 -4347.98 GPRESSURE: 723 -4584.06 -145.694 -169.442 -148.772 -4618.18 61.6975 -166.4 60.6948 -4231.46 ENERGY: 723 2502.1489 3668.1245 5715.2832 13.4271 -87381.9390 1345.8904 0.0000 0.0000 0.0000 -74137.0649 0.0000 -74137.0649 -74137.0649 0.0000 -4580.6965 -4477.8990 329585.6008 -4580.6965 -4477.8990 LINE MINIMIZER BRACKET: DX 0.00066538 0.00133076 DU -4.46006 48.1137 DUDX -20853.9 7440.28 64768.2 PRESSURE: 724 -4627.56 -136.658 -158.678 -136.658 -4662.03 35.3384 -158.678 35.3384 -4296.2 GPRESSURE: 724 -4577.39 -136.257 -164.299 -143.285 -4617.1 48.4536 -164.225 43.9096 -4243.93 ENERGY: 724 2445.7116 3630.6926 5717.3390 12.4245 -87316.6201 1324.6639 0.0000 0.0000 0.0000 -74185.7886 0.0000 -74185.7886 -74185.7886 0.0000 -4528.5941 -4479.4743 329585.6008 -4528.5941 -4479.4743 LINE MINIMIZER BRACKET: DX 0.000490364 0.000175016 DU -5.07005 0.609997 DUDX -20853.9 -20.2486 7440.28 LINE MINIMIZER REDUCING GRADIENT FROM 47232.8 TO 47.2328 PRESSURE: 725 -4570.74 -140.038 -162.437 -140.038 -4613.47 31.6018 -162.437 31.6018 -4263.51 GPRESSURE: 725 -4571.01 -139.556 -168.746 -144.633 -4615.09 45.0669 -169.042 39.8438 -4258.06 ENERGY: 725 2433.2909 3627.3884 5715.9511 12.1201 -87327.1641 1329.6873 0.0000 0.0000 0.0000 -74208.7263 0.0000 -74208.7263 -74208.7263 0.0000 -4482.5735 -4481.3858 329585.6008 -4482.5735 -4481.3858 PRESSURE: 726 -4527.99 -143.097 -166.572 -143.097 -4578.68 27.7581 -166.572 27.7581 -4244.29 GPRESSURE: 726 -4565.85 -142.914 -173.519 -146.094 -4613.48 41.8064 -174.159 35.9715 -4273.06 ENERGY: 726 2432.1807 3627.9394 5714.7636 12.0091 -87338.4588 1336.5006 0.0000 0.0000 0.0000 -74215.0654 0.0000 -74215.0654 -74215.0654 0.0000 -4450.3194 -4484.1304 329585.6008 -4450.3194 -4484.1304 PRESSURE: 727 -4483.47 -148.438 -176.212 -148.438 -4549.26 19.8133 -176.212 19.8133 -4244.28 GPRESSURE: 727 -4557.95 -149.984 -184.169 -149.454 -4610.42 35.7632 -185.378 28.784 -4303.55 ENERGY: 727 2463.9018 3640.6145 5712.9857 12.3546 -87362.2978 1355.7834 0.0000 0.0000 0.0000 -74176.6578 0.0000 -74176.6578 -74176.6578 0.0000 -4425.6719 -4490.6391 329585.6008 -4425.6719 -4490.6391 LINE MINIMIZER BRACKET: DX 0.000667152 0.0013343 DU -6.33914 38.4076 DUDX -22006.5 3265.75 54261.5 PRESSURE: 728 -4532.79 -142.712 -166.02 -142.712 -4582.42 28.2552 -166.02 28.2552 -4246.07 GPRESSURE: 728 -4566.56 -142.471 -172.89 -145.889 -4613.73 42.212 -173.489 36.4569 -4271.16 ENERGY: 728 2431.6926 3627.6539 5714.9043 12.0126 -87337.0422 1335.5271 0.0000 0.0000 0.0000 -74215.2517 0.0000 -74215.2517 -74215.2517 0.0000 -4453.7607 -4483.8169 329585.6008 -4453.7607 -4483.8169 LINE MINIMIZER BRACKET: DX 0.000581828 8.53238e-05 DU -6.52541 0.186269 DUDX -22006.5 27.4208 3265.75 LINE MINIMIZER REDUCING GRADIENT FROM 51094.9 TO 51.0949 PRESSURE: 729 -4507.06 -141.019 -167.23 -141.019 -4572.28 33.7034 -167.23 33.7034 -4211.42 GPRESSURE: 729 -4553.6 -141.746 -172.996 -145.642 -4611.17 49.2875 -175.657 41.6041 -4244.28 ENERGY: 729 2429.2041 3622.0332 5713.6444 11.7125 -87355.1113 1341.1334 0.0000 0.0000 0.0000 -74237.3837 0.0000 -74237.3837 -74237.3837 0.0000 -4430.2550 -4469.6832 329585.6008 -4430.2550 -4469.6832 PRESSURE: 730 -4496.87 -139.517 -168.199 -139.517 -4576.08 38.9096 -168.199 38.9096 -4191.8 GPRESSURE: 730 -4542.42 -141.68 -172.728 -146.039 -4608.6 56.5082 -177.455 46.9122 -4218.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 2440.6175 3620.6051 5712.6440 11.7578 -87373.9406 1348.7063 0.0000 0.0000 0.0000 -74239.6099 0.0000 -74239.6099 -74239.6099 0.0000 -4421.5825 -4456.6449 329585.6008 -4421.5825 -4456.6449 PRESSURE: 731 -4522.06 -137.53 -169.335 -137.53 -4624.26 48.5908 -169.335 48.5908 -4196.9 GPRESSURE: 731 -4524.3 -143.885 -170.938 -149.194 -4602.19 71.3222 -179.874 57.961 -4171.86 ENERGY: 731 2505.4620 3630.2126 5711.4190 12.8867 -87413.2961 1370.1121 0.0000 0.0000 0.0000 -74183.2037 0.0000 -74183.2037 -74183.2037 0.0000 -4447.7398 -4432.7815 329585.6008 -4447.7398 -4432.7815 LINE MINIMIZER BRACKET: DX 0.000632828 0.00126566 DU -2.2262 56.4061 DUDX -19415.9 12402.2 76869.5 PRESSURE: 732 -4499.13 -139.991 -167.838 -139.991 -4573.03 36.8968 -167.838 36.8968 -4197.65 GPRESSURE: 732 -4546.69 -141.535 -172.866 -145.713 -4609.69 53.6662 -176.783 44.811 -4228.61 ENERGY: 732 2434.5158 3620.6648 5713.0029 11.6991 -87366.5732 1345.5175 0.0000 0.0000 0.0000 -74241.1732 0.0000 -74241.1732 -74241.1732 0.0000 -4423.2690 -4461.6645 329585.6008 -4423.2690 -4461.6645 LINE MINIMIZER BRACKET: DX 0.000386332 0.000246496 DU -3.78951 1.56331 DUDX -19415.9 -14.0405 12402.2 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 56696.5 TO 56.6965 PRESSURE: 733 -4957.69 -237.916 -150.606 -237.916 -4757.19 23.7018 -150.606 23.7018 -4651.46 GPRESSURE: 733 -4799.29 -222.696 -147.394 -229.154 -4648.68 39.8801 -146.499 34.8468 -4480.75 ENERGY: 733 3099.1361 3714.1674 5713.6738 16.1816 -87424.2392 1335.6860 0.0000 0.0000 0.0000 -73545.3942 0.0000 -73545.3942 -73545.3942 0.0000 -4788.7803 -4642.9073 329585.6008 -4788.7803 -4642.9073 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 695.779 DUDX -56696.5 -56696.5 396897 PRESSURE: 734 -4534.96 -148.218 -169.451 -148.218 -4588.83 35.0334 -169.451 35.0334 -4239.02 GPRESSURE: 734 -4559.43 -147.711 -173.346 -152.259 -4610.11 51.6805 -176.723 43.3275 -4248 ENERGY: 734 2432.8911 3617.2867 5712.7180 11.7159 -87373.8109 1343.4549 0.0000 0.0000 0.0000 -74255.7444 0.0000 -74255.7444 -74255.7444 0.0000 -4454.2699 -4472.5130 329585.6008 -4454.2699 -4472.5130 LINE MINIMIZER BRACKET: DX 0.0005125 0.0035835 DU -14.5712 710.35 DUDX -56696.5 -91.1785 396897 PRESSURE: 735 -4563.65 -154.684 -169.934 -154.684 -4601.06 33.782 -169.934 33.782 -4270.59 GPRESSURE: 735 -4571.52 -152.732 -173.054 -157.529 -4611.11 50.3539 -176.04 42.3501 -4263.65 ENERGY: 735 2446.2362 3617.3966 5712.5778 11.8136 -87378.8499 1342.1530 0.0000 0.0000 0.0000 -74248.6728 0.0000 -74248.6728 -74248.6728 0.0000 -4478.4346 -4482.0942 329585.6008 -4478.4346 -4482.0942 LINE MINIMIZER BRACKET: DX 0.0005125 0.00035835 DU -14.5712 7.07162 DUDX -56696.5 -91.1785 39510.8 PRESSURE: 736 -4537.7 -148.842 -169.524 -148.842 -4590 34.9045 -169.524 34.9045 -4242.08 GPRESSURE: 736 -4560.52 -148.19 -173.341 -152.764 -4610.17 51.5437 -176.679 43.2258 -4249.48 ENERGY: 736 2433.6897 3617.2056 5712.7018 11.7224 -87374.3115 1343.3196 0.0000 0.0000 0.0000 -74255.6725 0.0000 -74255.6725 -74255.6725 0.0000 -4456.5895 -4473.3926 329585.6008 -4456.5895 -4473.3926 LINE MINIMIZER BRACKET: DX 0.0005125 3.5835e-05 DU -14.5712 0.0719271 DUDX -56696.5 -91.1785 3868.13 PRESSURE: 737 -4535.23 -148.281 -169.458 -148.281 -4588.95 35.0189 -169.458 35.0189 -4239.33 GPRESSURE: 737 -4559.54 -147.759 -173.345 -152.309 -4610.12 51.6652 -176.717 43.3159 -4248.15 ENERGY: 737 2432.9656 3617.2776 5712.7164 11.7165 -87373.8618 1343.4414 0.0000 0.0000 0.0000 -74255.7444 0.0000 -74255.7444 -74255.7444 0.0000 -4454.5019 -4472.6012 329585.6008 -4454.5019 -4472.6012 LINE MINIMIZER BRACKET: DX 0.0005125 3.5835e-06 DU -14.5712 1.17074e-05 DUDX -56696.5 -91.1785 304.744 LINE MINIMIZER REDUCING GRADIENT FROM 31694 TO 31.694 PRESSURE: 738 -4559.33 -147.854 -166.523 -147.854 -4612.97 36.4077 -166.523 36.4077 -4253.62 GPRESSURE: 738 -4560.54 -144.156 -167.969 -150.884 -4617.16 51.1541 -171.876 42.7704 -4247.81 ENERGY: 738 2435.9921 3611.3852 5712.2702 11.6665 -87383.6130 1340.2511 0.0000 0.0000 0.0000 -74272.0479 0.0000 -74272.0479 -74272.0479 0.0000 -4475.3048 -4475.1708 329585.6008 -4475.3048 -4475.1708 PRESSURE: 739 -4585.27 -147.572 -163.563 -147.572 -4638.58 37.7425 -163.563 37.7425 -4269.43 GPRESSURE: 739 -4562.08 -140.678 -162.578 -149.571 -4624.39 50.6484 -167.005 42.2031 -4247.67 ENERGY: 739 2443.2477 3607.6905 5711.9368 11.8181 -87393.3511 1337.3551 0.0000 0.0000 0.0000 -74281.3029 0.0000 -74281.3029 -74281.3029 0.0000 -4497.7594 -4478.0460 329585.6008 -4497.7594 -4478.0460 PRESSURE: 740 -4642.96 -147.291 -157.615 -147.291 -4694.57 40.4301 -157.615 40.4301 -4305.8 GPRESSURE: 740 -4567.01 -133.973 -151.804 -147.124 -4639.46 49.8244 -157.226 41.1755 -4248.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 2470.4717 3606.9040 5711.6088 12.7314 -87412.9124 1332.4413 0.0000 0.0000 0.0000 -74278.7552 0.0000 -74278.7552 -74278.7552 0.0000 -4547.7760 -4484.8707 329585.6008 -4547.7760 -4484.8707 LINE MINIMIZER BRACKET: DX 0.000625501 0.001251 DU -9.25505 2.54771 DUDX -20456.8 -9205.21 13343.9 PRESSURE: 741 -4607.96 -147.4 -161.15 -147.4 -4660.73 38.8557 -161.15 38.8557 -4283.57 GPRESSURE: 741 -4563.8 -137.884 -158.185 -148.529 -4630.46 50.2955 -163.028 41.7807 -4247.76 ENERGY: 741 2452.3424 3606.3035 5711.7479 12.0933 -87401.3524 1335.2021 0.0000 0.0000 0.0000 -74283.6633 0.0000 -74283.6633 -74283.6633 0.0000 -4517.4210 -4480.6739 329585.6008 -4517.4210 -4480.6739 LINE MINIMIZER BRACKET: DX 0.000512186 0.000738815 DU -2.36036 4.90806 DUDX -9205.21 19.2488 13343.9 LINE MINIMIZER REDUCING GRADIENT FROM 52249.9 TO 52.2499 PRESSURE: 742 -4608.18 -144.508 -161.626 -144.508 -4664.02 36.8659 -161.626 36.8659 -4279.89 GPRESSURE: 742 -4569.25 -138.263 -158 -148.667 -4636 44.369 -163.23 37.2461 -4251.01 ENERGY: 742 2448.9500 3600.2136 5711.4086 12.1612 -87406.3520 1331.4554 0.0000 0.0000 0.0000 -74302.1632 0.0000 -74302.1632 -74302.1632 0.0000 -4517.3634 -4485.4171 329585.6008 -4517.3634 -4485.4171 PRESSURE: 743 -4610.45 -141.622 -162.137 -141.622 -4668.94 34.8751 -162.137 34.8751 -4277.97 GPRESSURE: 743 -4574.97 -138.718 -157.785 -148.884 -4641.47 38.4761 -163.409 32.719 -4254.41 ENERGY: 743 2449.5992 3595.8576 5711.1339 12.2606 -87411.3586 1328.1462 0.0000 0.0000 0.0000 -74314.3611 0.0000 -74314.3611 -74314.3611 0.0000 -4519.1188 -4490.2824 329585.6008 -4519.1188 -4490.2824 PRESSURE: 744 -4620.78 -136.073 -163.086 -136.073 -4683.6 30.8744 -163.086 30.8744 -4279.24 GPRESSURE: 744 -4586.92 -140.026 -157.083 -149.714 -4652.19 26.7565 -163.521 23.6624 -4261.49 ENERGY: 744 2463.0082 3592.3541 5710.7760 12.5489 -87421.2197 1322.8305 0.0000 0.0000 0.0000 -74319.7019 0.0000 -74319.7019 -74319.7019 0.0000 -4527.8720 -4500.1981 329585.6008 -4527.8720 -4500.1981 PRESSURE: 745 -4665.84 -125.553 -164.395 -125.553 -4733.04 23.1471 -164.395 23.1471 -4302.93 GPRESSURE: 745 -4613.98 -143.913 -154.304 -152.599 -4673.55 3.96457 -162.519 5.89839 -4277.58 ENERGY: 745 2538.2137 3606.2220 5710.8160 13.4579 -87441.0875 1317.3652 0.0000 0.0000 0.0000 -74255.0127 0.0000 -74255.0127 -74255.0127 0.0000 -4567.2697 -4521.7061 329585.6008 -4567.2697 -4521.7061 LINE MINIMIZER BRACKET: DX 0.000827461 0.00165492 DU -5.34082 64.6892 DUDX -21748.9 8697.61 69523.6 PRESSURE: 746 -4617.06 -137.619 -162.81 -137.619 -4678.7 31.9975 -162.81 31.9975 -4278.15 GPRESSURE: 746 -4583.46 -139.579 -157.308 -149.407 -4649.11 30.0808 -163.508 26.2354 -4259.39 ENERGY: 746 2457.5085 3592.6486 5710.8527 12.4543 -87418.4064 1324.1791 0.0000 0.0000 0.0000 -74320.7632 0.0000 -74320.7632 -74320.7632 0.0000 -4524.6396 -4497.3211 329585.6008 -4524.6396 -4497.3211 LINE MINIMIZER BRACKET: DX 0.000589971 0.00023749 DU -6.4021 1.06129 DUDX -21748.9 -36.8042 8697.61 LINE MINIMIZER REDUCING GRADIENT FROM 65639.5 TO 65.6395 PRESSURE: 747 -4615.76 -127.545 -153.877 -127.545 -4694.43 52.8133 -153.877 52.8133 -4341.68 GPRESSURE: 747 -4591.9 -133.886 -150.035 -143.621 -4672.72 43.8873 -152.892 45.6097 -4316.78 ENERGY: 747 2451.3533 3588.6347 5710.2516 12.1683 -87435.3286 1320.9416 0.0000 0.0000 0.0000 -74351.9792 0.0000 -74351.9792 -74351.9792 0.0000 -4550.6231 -4527.1348 329585.6008 -4550.6231 -4527.1348 PRESSURE: 748 -4625.65 -117.207 -144.307 -117.207 -4719.44 73.8691 -144.307 73.8691 -4417.16 GPRESSURE: 748 -4601.9 -128.292 -142.051 -137.97 -4695.96 58.0777 -141.494 65.3464 -4376.6 ENERGY: 748 2470.4906 3592.3956 5709.9703 12.2630 -87452.2659 1320.2975 0.0000 0.0000 0.0000 -74346.8489 0.0000 -74346.8489 -74346.8489 0.0000 -4587.4158 -4558.1568 329585.6008 -4587.4158 -4558.1568 LINE MINIMIZER BRACKET: DX 0.000751149 0.000751149 DU -31.216 5.13028 DUDX -65639.5 -17363.4 31000.4 PRESSURE: 749 -4618.02 -123.829 -150.589 -123.829 -4702.29 60.3616 -150.589 60.3616 -4367.33 GPRESSURE: 749 -4595.31 -131.827 -147.326 -141.544 -4681.06 48.952 -148.964 52.6717 -4337.9 ENERGY: 749 2455.3095 3589.0867 5710.1141 12.1588 -87441.3731 1320.4125 0.0000 0.0000 0.0000 -74354.2915 0.0000 -74354.2915 -74354.2915 0.0000 -4562.5451 -4538.0870 329585.6008 -4562.5451 -4538.0870 LINE MINIMIZER BRACKET: DX 0.000269547 0.000481601 DU -2.31231 7.44259 DUDX -17363.4 -20.8866 31000.4 LINE MINIMIZER REDUCING GRADIENT FROM 64579.8 TO 64.5798 PRESSURE: 750 -4630.51 -130.702 -151.426 -130.702 -4712.11 63.1193 -151.426 63.1193 -4359.1 GPRESSURE: 750 -4600.26 -136.078 -149.525 -146.781 -4687.96 52.8336 -150.196 58.0901 -4328.06 TIMING: 750 CPU: 7.88934, 0.00965344/step Wall: 7.88934, 0.00965344/step, 0.00871491 hours remaining, 3592.230469 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 2450.7173 3589.1280 5709.7735 11.8588 -87454.1383 1318.9296 0.0000 0.0000 0.0000 -74373.7311 0.0000 -74373.7311 -74373.7311 0.0000 -4567.2435 -4538.7590 329585.6008 -4567.2435 -4538.7590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750 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 0.010 seconds, 3592.230 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=750) takes 0.002 seconds, 3592.230 MB of memory in use PRESSURE: 751 -4645.87 -137.62 -152.489 -137.62 -4724.65 65.8599 -152.489 65.8599 -4353.65 GPRESSURE: 751 -4605.47 -140.344 -151.866 -152.058 -4694.96 56.7287 -151.572 63.5135 -4318.45 ENERGY: 751 2451.6312 3591.1972 5709.5064 11.6997 -87466.9815 1318.1126 0.0000 0.0000 0.0000 -74384.8343 0.0000 -74384.8343 -74384.8343 0.0000 -4574.7217 -4539.6266 329585.6008 -4574.7217 -4539.6266 PRESSURE: 752 -4684.85 -151.463 -154.987 -151.463 -4757.43 71.1889 -154.987 71.1889 -4350.78 GPRESSURE: 752 -4616.33 -148.812 -156.672 -162.58 -4708.86 64.4822 -154.457 74.2838 -4299.64 ENERGY: 752 2469.9709 3601.4093 5709.1964 11.8201 -87492.6104 1318.4684 0.0000 0.0000 0.0000 -74381.7452 0.0000 -74381.7452 -74381.7452 0.0000 -4597.6838 -4541.6134 329585.6008 -4597.6838 -4541.6134 LINE MINIMIZER BRACKET: DX 0.000366287 0.000732574 DU -11.1033 3.08908 DUDX -41654.1 -18735 27105.1 PRESSURE: 753 -4660.41 -143.291 -153.443 -143.291 -4736.74 68.033 -153.443 68.033 -4351.14 GPRESSURE: 753 -4609.8 -143.833 -153.806 -156.382 -4700.61 59.8712 -152.724 67.8995 -4310.66 ENERGY: 753 2456.4574 3594.3877 5709.3436 11.6771 -87477.4178 1317.9379 0.0000 0.0000 0.0000 -74387.6141 0.0000 -74387.6141 -74387.6141 0.0000 -4582.7649 -4540.3590 329585.6008 -4582.7649 -4540.3590 LINE MINIMIZER BRACKET: DX 0.000298992 0.000433582 DU -2.77977 5.86885 DUDX -18735 -27.5247 27105.1 LINE MINIMIZER REDUCING GRADIENT FROM 44417.7 TO 44.4177 PRESSURE: 754 -4660.84 -145.626 -151.306 -145.626 -4730.66 60.5102 -151.306 60.5102 -4351.48 GPRESSURE: 754 -4614.96 -145.423 -151.191 -157.191 -4698.56 55.9213 -153.163 61.4116 -4314.54 ENERGY: 754 2452.9489 3594.5361 5709.0962 11.6268 -87487.9718 1317.3298 0.0000 0.0000 0.0000 -74402.4341 0.0000 -74402.4341 -74402.4341 0.0000 -4580.9912 -4542.6871 329585.6008 -4580.9912 -4542.6871 PRESSURE: 755 -4663.33 -148.091 -149.037 -148.091 -4726.35 52.8879 -149.037 52.8879 -4353.69 GPRESSURE: 755 -4620.47 -147.128 -148.376 -158.126 -4696.57 51.8939 -153.4 54.8412 -4318.59 ENERGY: 755 2453.8037 3596.1302 5708.8996 11.6331 -87498.5567 1317.1245 0.0000 0.0000 0.0000 -74410.9656 0.0000 -74410.9656 -74410.9656 0.0000 -4581.1239 -4545.2107 329585.6008 -4581.1239 -4545.2107 PRESSURE: 756 -4674.26 -153.272 -144.159 -153.272 -4723.3 37.5669 -144.159 37.5669 -4363.78 GPRESSURE: 756 -4632.26 -150.716 -142.193 -160.23 -4692.98 43.8387 -153.309 41.6817 -4327.28 ENERGY: 756 2468.6001 3603.6754 5708.6585 11.8179 -87519.8196 1317.9186 0.0000 0.0000 0.0000 -74409.1490 0.0000 -74409.1490 -74409.1490 0.0000 -4587.1147 -4550.8425 329585.6008 -4587.1147 -4550.8425 LINE MINIMIZER BRACKET: DX 0.000404862 0.000809723 DU -8.53149 1.81654 DUDX -28867 -13308 17839.3 PRESSURE: 757 -4666.99 -150.258 -147.019 -150.258 -4724.13 46.3772 -147.019 46.3772 -4357.07 GPRESSURE: 757 -4625.34 -148.623 -145.834 -158.981 -4694.97 48.4797 -153.463 49.243 -4322.21 ENERGY: 757 2457.9991 3598.6460 5708.7717 11.6839 -87507.6220 1317.2679 0.0000 0.0000 0.0000 -74413.2533 0.0000 -74413.2533 -74413.2533 0.0000 -4582.7324 -4547.5058 329585.6008 -4582.7324 -4547.5058 LINE MINIMIZER BRACKET: DX 0.000346457 0.000463266 DU -2.28777 4.10431 DUDX -13308 13.5081 17839.3 LINE MINIMIZER REDUCING GRADIENT FROM 40601.7 TO 40.6017 PRESSURE: 758 -4637.2 -147.701 -145.881 -147.701 -4709.21 49.5279 -145.881 49.5279 -4354.11 GPRESSURE: 758 -4615.75 -147.323 -148.78 -156.362 -4695.84 50.7083 -157.182 50.637 -4329.2 ENERGY: 758 2451.9113 3599.2506 5708.5627 11.6808 -87514.1180 1316.5398 0.0000 0.0000 0.0000 -74426.1728 0.0000 -74426.1728 -74426.1728 0.0000 -4566.8411 -4546.9292 329585.6008 -4566.8411 -4546.9292 PRESSURE: 759 -4609.1 -145.079 -144.803 -145.079 -4695.73 52.7453 -144.803 52.7453 -4352.58 GPRESSURE: 759 -4606.52 -145.997 -151.768 -153.718 -4696.83 53.0183 -160.933 52.1179 -4336.35 ENERGY: 759 2448.9860 3600.9914 5708.4084 11.7414 -87520.6630 1316.1182 0.0000 0.0000 0.0000 -74434.4177 0.0000 -74434.4177 -74434.4177 0.0000 -4552.4690 -4546.5669 329585.6008 -4552.4690 -4546.5669 PRESSURE: 760 -4557.82 -139.825 -142.724 -139.825 -4673.17 59.2334 -142.724 59.2334 -4353.25 GPRESSURE: 760 -4589.03 -143.451 -157.795 -148.549 -4699.24 57.7421 -168.436 55.1782 -4350.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 2452.6111 3607.8813 5708.2634 12.0562 -87533.7236 1316.1911 0.0000 0.0000 0.0000 -74436.7203 0.0000 -74436.7203 -74436.7203 0.0000 -4528.0776 -4546.2847 329585.6008 -4528.0776 -4546.2847 PRESSURE: 761 -4475.13 -128.918 -138.785 -128.918 -4645.11 72.498 -138.785 72.498 -4370.69 GPRESSURE: 761 -4558.11 -138.443 -169.936 -138.327 -4705.12 67.7004 -183.346 61.8155 -4379.98 ENERGY: 761 2497.6920 3635.2971 5708.6208 13.4803 -87559.9491 1319.9871 0.0000 0.0000 0.0000 -74384.8718 0.0000 -74384.8718 -74384.8718 0.0000 -4496.9772 -4547.7372 329585.6008 -4496.9772 -4547.7372 LINE MINIMIZER BRACKET: DX 0.0007517 0.0015034 DU -2.30265 51.8486 DUDX -15574.9 9418.31 59332.6 PRESSURE: 762 -4576.43 -141.815 -143.519 -141.815 -4680.94 56.7424 -143.519 56.7424 -4352.34 GPRESSURE: 762 -4595.51 -144.402 -155.536 -150.486 -4698.22 55.9089 -165.629 53.9703 -4345.15 ENERGY: 762 2449.7602 3604.7480 5708.2926 11.9068 -87528.7761 1316.0203 0.0000 0.0000 0.0000 -74438.0481 0.0000 -74438.0481 -74438.0481 0.0000 -4536.5695 -4546.2948 329585.6008 -4536.5695 -4546.2948 LINE MINIMIZER BRACKET: DX 0.000468092 0.000283608 DU -3.6304 1.32775 DUDX -15574.9 -8.13432 9418.31 LINE MINIMIZER REDUCING GRADIENT FROM 45160.8 TO 45.1608 PRESSURE: 763 -4584.3 -151.59 -130.686 -151.59 -4668.29 60.3587 -130.686 60.3587 -4325.29 GPRESSURE: 763 -4624.44 -155.583 -146.547 -161.786 -4701.01 59.6523 -153.682 54.9915 -4337.56 ENERGY: 763 2442.9382 3608.7871 5708.0272 12.0631 -87543.8138 1315.4158 0.0000 0.0000 0.0000 -74456.5823 0.0000 -74456.5823 -74456.5823 0.0000 -4525.9648 -4554.3369 329585.6008 -4525.9648 -4554.3369 PRESSURE: 764 -4599.78 -161.825 -117.424 -161.825 -4661.94 64.2706 -117.424 64.2706 -4304.04 GPRESSURE: 764 -4655.3 -167.336 -137.114 -173.678 -4704.66 63.7123 -141.249 56.3559 -4330.52 ENERGY: 764 2452.5169 3617.7389 5707.9721 12.4740 -87558.9021 1316.1246 0.0000 0.0000 0.0000 -74452.0756 0.0000 -74452.0756 -74452.0756 0.0000 -4521.9209 -4563.4920 329585.6008 -4521.9209 -4563.4920 LINE MINIMIZER BRACKET: DX 0.000666493 0.000666493 DU -18.5342 4.50673 DUDX -45160.8 -10621.8 23922.5 PRESSURE: 765 -4588.28 -154.625 -126.698 -154.625 -4665.76 61.5435 -126.698 61.5435 -4318.27 GPRESSURE: 765 -4633.72 -159.069 -143.73 -165.314 -4702.11 60.8812 -149.955 55.3928 -4335.43 ENERGY: 765 2444.1264 3610.9989 5707.9882 12.1619 -87548.4777 1315.4925 0.0000 0.0000 0.0000 -74457.7097 0.0000 -74457.7097 -74457.7097 0.0000 -4524.1039 -4557.0863 329585.6008 -4524.1039 -4557.0863 LINE MINIMIZER BRACKET: DX 0.000203621 0.000462872 DU -1.12732 5.63405 DUDX -10621.8 -69.431 23922.5 PRESSURE: 766 -4589.29 -155.318 -125.789 -155.318 -4665.23 61.7976 -125.789 61.7976 -4316.73 GPRESSURE: 766 -4635.86 -159.867 -143.087 -166.119 -4702.33 61.1452 -149.104 55.4679 -4334.94 ENERGY: 766 2444.6100 3611.5658 5707.9821 12.1876 -87549.5259 1315.5271 0.0000 0.0000 0.0000 -74457.6533 0.0000 -74457.6533 -74457.6533 0.0000 -4523.7514 -4557.7109 329585.6008 -4523.7514 -4557.7109 LINE MINIMIZER BRACKET: DX 0.000203621 4.62872e-05 DU -1.12732 0.0563169 DUDX -10621.8 -69.431 2329.51 PRESSURE: 767 -4588.38 -154.694 -126.601 -154.694 -4665.7 61.5737 -126.601 61.5737 -4318.11 GPRESSURE: 767 -4633.93 -159.149 -143.66 -165.394 -4702.13 60.9125 -149.865 55.4049 -4335.38 ENERGY: 767 2444.1712 3611.0546 5707.9876 12.1644 -87548.5804 1315.4957 0.0000 0.0000 0.0000 -74457.7069 0.0000 -74457.7069 -74457.7069 0.0000 -4524.0646 -4557.1460 329585.6008 -4524.0646 -4557.1460 LINE MINIMIZER BRACKET: DX 0.000203621 4.62872e-06 DU -1.12732 0.00272338 DUDX -10621.8 -69.431 170.45 PRESSURE: 768 -4588.29 -154.632 -126.689 -154.632 -4665.76 61.5469 -126.689 61.5469 -4318.25 GPRESSURE: 768 -4633.74 -159.077 -143.724 -165.322 -4702.12 60.8848 -149.947 55.3941 -4335.42 ENERGY: 768 2444.1309 3611.0045 5707.9882 12.1621 -87548.4879 1315.4928 0.0000 0.0000 0.0000 -74457.7094 0.0000 -74457.7094 -74457.7094 0.0000 -4524.0998 -4557.0922 329585.6008 -4524.0998 -4557.0922 LINE MINIMIZER BRACKET: DX 0.000203621 4.62872e-07 DU -1.12732 0.000266173 DUDX -10621.8 -69.431 -45.4325 PRESSURE: 769 -4588.28 -154.625 -126.698 -154.625 -4665.76 61.5435 -126.698 61.5435 -4318.27 GPRESSURE: 769 -4633.72 -159.069 -143.73 -165.314 -4702.11 60.8812 -149.955 55.3928 -4335.43 ENERGY: 769 2444.1264 3610.9989 5707.9882 12.1619 -87548.4777 1315.4925 0.0000 0.0000 0.0000 -74457.7097 0.0000 -74457.7097 -74457.7097 0.0000 -4524.1039 -4557.0863 329585.6008 -4524.1039 -4557.0863 LINE MINIMIZER REDUCING GRADIENT FROM 35641.7 TO 35.6417 PRESSURE: 770 -4591.03 -153.769 -134.124 -153.769 -4671.2 53.745 -134.124 53.745 -4324.85 GPRESSURE: 770 -4628.3 -157.283 -147.65 -162.42 -4702 56.6348 -151.971 48.8768 -4342.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 2442.3791 3610.4913 5707.7459 12.0575 -87555.9044 1314.7719 0.0000 0.0000 0.0000 -74468.4586 0.0000 -74468.4586 -74468.4586 0.0000 -4529.0248 -4557.5681 329585.6008 -4529.0248 -4557.5681 PRESSURE: 771 -4595.08 -153.084 -141.564 -153.084 -4677.8 45.9893 -141.564 45.9893 -4332.59 GPRESSURE: 771 -4623.05 -155.653 -151.545 -159.694 -4701.97 52.4328 -153.968 42.3878 -4349.49 ENERGY: 771 2443.1089 3610.9618 5707.5415 12.0108 -87563.3327 1314.2900 0.0000 0.0000 0.0000 -74475.4196 0.0000 -74475.4196 -74475.4196 0.0000 -4535.1594 -4558.1736 329585.6008 -4535.1594 -4558.1736 PRESSURE: 772 -4607.41 -152.062 -156.444 -152.062 -4694.81 30.5566 -156.444 30.5566 -4351.62 GPRESSURE: 772 -4613.38 -152.702 -159.219 -154.541 -4702.4 44.0835 -157.879 29.4502 -4364.07 ENERGY: 772 2451.9985 3614.8377 5707.2469 12.0868 -87578.3716 1314.0392 0.0000 0.0000 0.0000 -74478.1624 0.0000 -74478.1624 -74478.1624 0.0000 -4551.2813 -4559.9495 329585.6008 -4551.2813 -4559.9495 PRESSURE: 773 -4648.84 -151.706 -186.169 -151.706 -4742.96 -0.111734 -186.169 -0.111734 -4403.66 GPRESSURE: 773 -4597.21 -148.3 -174.036 -145.782 -4704.18 27.5126 -165.277 3.62627 -4394.61 ENERGY: 773 2499.5048 3634.3287 5707.1136 12.8963 -87608.7886 1316.3749 0.0000 0.0000 0.0000 -74438.5703 0.0000 -74438.5703 -74438.5703 0.0000 -4598.4884 -4565.3332 329585.6008 -4598.4884 -4565.3332 LINE MINIMIZER BRACKET: DX 0.000712237 0.00142447 DU -2.74281 39.5921 DUDX -14460.1 6704.43 49008.6 PRESSURE: 774 -4602.9 -152.31 -151.726 -152.31 -4688.87 35.4154 -151.726 35.4154 -4345.1 GPRESSURE: 774 -4616.35 -153.569 -156.806 -156.107 -4702.2 46.6954 -156.659 33.5202 -4359.41 ENERGY: 774 2448.1018 3613.1828 5707.3240 12.0384 -87573.5837 1314.0161 0.0000 0.0000 0.0000 -74478.9207 0.0000 -74478.9207 -74478.9207 0.0000 -4545.6216 -4559.3200 329585.6008 -4545.6216 -4559.3200 LINE MINIMIZER BRACKET: DX 0.000486043 0.000226194 DU -3.50105 0.75824 DUDX -14460.1 -15.3814 6704.43 LINE MINIMIZER REDUCING GRADIENT FROM 35333.2 TO 35.3332 PRESSURE: 775 -4629 -154.613 -142.105 -154.613 -4710.76 38.7087 -142.105 38.7087 -4359.56 GPRESSURE: 775 -4629.8 -152.451 -144.819 -153.296 -4715.83 49.0851 -141.975 35.2352 -4367.05 ENERGY: 775 2446.9120 3610.5783 5706.9334 11.8599 -87586.3600 1314.8228 0.0000 0.0000 0.0000 -74495.2536 0.0000 -74495.2536 -74495.2536 0.0000 -4566.4412 -4570.8946 329585.6008 -4566.4412 -4570.8946 PRESSURE: 776 -4660.3 -156.619 -132.946 -156.619 -4736.74 42.0392 -132.946 42.0392 -4378.41 GPRESSURE: 776 -4644.36 -151.105 -133.203 -150.254 -4729.58 51.5568 -127.663 37.0075 -4375.11 ENERGY: 776 2455.9489 3610.7416 5706.6864 11.8918 -87599.2002 1316.5474 0.0000 0.0000 0.0000 -74497.3840 0.0000 -74497.3840 -74497.3840 0.0000 -4591.8157 -4583.0205 329585.6008 -4591.8157 -4583.0205 PRESSURE: 777 -4738.38 -159.812 -116.097 -159.812 -4801.24 48.3394 -116.097 48.3394 -4429.19 GPRESSURE: 777 -4676.69 -147.775 -111.15 -143.571 -4757.71 56.2892 -100.212 40.2467 -4392.47 ENERGY: 777 2504.6997 3619.4088 5706.6224 12.6351 -87625.1275 1322.7786 0.0000 0.0000 0.0000 -74458.9829 0.0000 -74458.9829 -74458.9829 0.0000 -4656.2707 -4608.9588 329585.6008 -4656.2707 -4608.9588 LINE MINIMIZER BRACKET: DX 0.000660039 0.00132008 DU -2.13042 38.4011 DUDX -13895.8 7578.85 50665.1 PRESSURE: 778 -4648.64 -155.934 -136.096 -155.934 -4727.2 40.8475 -136.096 40.8475 -4371.28 GPRESSURE: 778 -4639.04 -151.589 -137.223 -151.333 -4724.78 50.6625 -132.631 36.3592 -4372.22 ENERGY: 778 2451.6158 3610.3686 5706.7567 11.8560 -87594.6684 1315.8378 0.0000 0.0000 0.0000 -74498.2334 0.0000 -74498.2334 -74498.2334 0.0000 -4582.3738 -4578.6796 329585.6008 -4582.3738 -4578.6796 LINE MINIMIZER BRACKET: DX 0.00042859 0.000231449 DU -2.97985 0.849429 DUDX -13895.8 44.0549 7578.85 PRESSURE: 779 -4646.6 -155.793 -136.685 -155.793 -4725.47 40.6356 -136.685 40.6356 -4370.03 GPRESSURE: 779 -4638.12 -151.664 -137.973 -151.519 -4723.87 50.5047 -133.557 36.248 -4371.7 ENERGY: 779 2450.9514 3610.3370 5706.7716 11.8523 -87593.8416 1315.7189 0.0000 0.0000 0.0000 -74498.2104 0.0000 -74498.2104 -74498.2104 0.0000 -4580.7003 -4577.8968 329585.6008 -4580.7003 -4577.8968 LINE MINIMIZER BRACKET: DX 4.2859e-05 0.000231449 DU -0.0230577 0.849429 DUDX -1350.78 44.0549 7578.85 PRESSURE: 780 -4648.44 -155.918 -136.151 -155.918 -4727.02 40.8295 -136.151 40.8295 -4371.16 GPRESSURE: 780 -4638.95 -151.594 -137.294 -151.349 -4724.69 50.6496 -132.719 36.3512 -4372.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 2451.5474 3610.3649 5706.7582 11.8555 -87594.5868 1315.8257 0.0000 0.0000 0.0000 -74498.2350 0.0000 -74498.2350 -74498.2350 0.0000 -4582.2069 -4578.6026 329585.6008 -4582.2069 -4578.6026 LINE MINIMIZER BRACKET: DX 3.85731e-05 4.2859e-06 DU -0.0245785 0.00152083 DUDX -1350.78 -95.4266 44.0549 PRESSURE: 781 -4648.46 -155.919 -136.144 -155.919 -4727.04 40.832 -136.144 40.832 -4371.17 GPRESSURE: 781 -4638.96 -151.593 -137.286 -151.346 -4724.7 50.6516 -132.709 36.3527 -4372.18 ENERGY: 781 2451.5547 3610.3653 5706.7580 11.8556 -87594.5961 1315.8270 0.0000 0.0000 0.0000 -74498.2355 0.0000 -74498.2355 -74498.2355 0.0000 -4582.2254 -4578.6116 329585.6008 -4582.2254 -4578.6116 LINE MINIMIZER BRACKET: DX 4.54159e-07 3.83174e-06 DU -0.000572329 0.00209316 DUDX -95.4266 -80.6432 44.0549 PRESSURE: 782 -4648.48 -155.92 -136.139 -155.92 -4727.06 40.8344 -136.139 40.8344 -4371.18 GPRESSURE: 782 -4638.97 -151.592 -137.279 -151.345 -4724.71 50.6535 -132.701 36.3541 -4372.18 ENERGY: 782 2451.5608 3610.3656 5706.7579 11.8556 -87594.6043 1315.8281 0.0000 0.0000 0.0000 -74498.2363 0.0000 -74498.2363 -74498.2363 0.0000 -4582.2413 -4578.6194 329585.6008 -4582.2413 -4578.6194 LINE MINIMIZER BRACKET: DX 3.83174e-07 3.44857e-06 DU -0.000733024 0.00282618 DUDX -80.6432 -68.1735 44.0549 PRESSURE: 783 -4648.5 -155.922 -136.132 -155.922 -4727.07 40.8349 -136.132 40.8349 -4371.19 GPRESSURE: 783 -4638.98 -151.592 -137.271 -151.344 -4724.71 50.6536 -132.691 36.3538 -4372.18 ENERGY: 783 2451.5663 3610.3659 5706.7578 11.8557 -87594.6101 1315.8291 0.0000 0.0000 0.0000 -74498.2354 0.0000 -74498.2354 -74498.2354 0.0000 -4582.2538 -4578.6248 329585.6008 -4582.2538 -4578.6248 LINE MINIMIZER BRACKET: DX 3.83174e-07 3.44857e-07 DU -0.000733024 0.000871751 DUDX -80.6432 -68.1735 -56.9524 PRESSURE: 784 -4648.48 -155.92 -136.139 -155.92 -4727.06 40.8344 -136.139 40.8344 -4371.18 GPRESSURE: 784 -4638.97 -151.592 -137.279 -151.345 -4724.71 50.6535 -132.701 36.3541 -4372.18 ENERGY: 784 2451.5608 3610.3656 5706.7579 11.8556 -87594.6043 1315.8281 0.0000 0.0000 0.0000 -74498.2363 0.0000 -74498.2363 -74498.2363 0.0000 -4582.2413 -4578.6194 329585.6008 -4582.2413 -4578.6194 LINE MINIMIZER REDUCING GRADIENT FROM 33758.7 TO 33.7587 PRESSURE: 785 -4644.69 -154.651 -138.871 -154.651 -4729.68 43.6281 -138.871 43.6281 -4372.52 GPRESSURE: 785 -4640.75 -151.63 -141.975 -151.361 -4728.49 49.3108 -136.311 37.7806 -4370.36 ENERGY: 785 2448.4304 3603.8686 5706.3809 11.7214 -87600.0791 1315.3825 0.0000 0.0000 0.0000 -74514.2953 0.0000 -74514.2953 -74514.2953 0.0000 -4582.2944 -4579.8677 329585.6008 -4582.2944 -4579.8677 PRESSURE: 786 -4645.44 -153.335 -141.642 -153.335 -4736.25 46.6497 -141.642 46.6497 -4377.89 GPRESSURE: 786 -4643.38 -151.666 -146.661 -151.382 -4732.3 48.1499 -139.864 39.3653 -4368.72 ENERGY: 786 2452.9728 3599.9868 5706.1536 11.7441 -87605.6550 1315.7255 0.0000 0.0000 0.0000 -74519.0722 0.0000 -74519.0722 -74519.0722 0.0000 -4586.5246 -4581.4674 329585.6008 -4586.5246 -4581.4674 PRESSURE: 787 -4660.83 -150.798 -147.631 -150.798 -4761.25 53.6233 -147.631 53.6233 -4400.8 GPRESSURE: 787 -4651.39 -151.956 -156.3 -151.708 -4740.01 46.5765 -147.124 43.2735 -4366.08 ENERGY: 787 2484.9935 3600.1031 5706.1430 12.2523 -87617.2085 1318.7751 0.0000 0.0000 0.0000 -74494.9415 0.0000 -74494.9415 -74494.9415 0.0000 -4607.6303 -4585.8269 329585.6008 -4607.6303 -4585.8269 LINE MINIMIZER BRACKET: DX 0.000641159 0.00128232 DU -4.77688 24.1307 DUDX -16201.2 1329.31 36324.2 PRESSURE: 788 -4645.17 -153.474 -141.341 -153.474 -4735.44 46.3379 -141.341 46.3379 -4377.15 GPRESSURE: 788 -4643.09 -151.667 -146.171 -151.384 -4731.95 48.2582 -139.489 39.1984 -4368.85 ENERGY: 788 2452.1738 3600.2570 5706.1696 11.7349 -87605.0973 1315.6557 0.0000 0.0000 0.0000 -74519.1062 0.0000 -74519.1062 -74519.1062 0.0000 -4585.9188 -4581.2968 329585.6008 -4585.9188 -4581.2968 LINE MINIMIZER BRACKET: DX 0.000577043 6.41159e-05 DU -4.81085 0.033963 DUDX -16201.2 -422.571 1329.31 PRESSURE: 789 -4645.24 -153.446 -141.408 -153.446 -4735.63 46.4076 -141.408 46.4076 -4377.32 GPRESSURE: 789 -4643.17 -151.67 -146.28 -151.387 -4732.04 48.2345 -139.572 39.2361 -4368.83 ENERGY: 789 2452.3445 3600.1948 5706.1659 11.7368 -87605.2317 1315.6705 0.0000 0.0000 0.0000 -74519.1192 0.0000 -74519.1192 -74519.1192 0.0000 -4586.0622 -4581.3473 329585.6008 -4586.0622 -4581.3473 LINE MINIMIZER BRACKET: DX 1.42256e-05 4.98904e-05 DU -0.0129751 0.0469381 DUDX -422.571 -33.911 1329.31 PRESSURE: 790 -4645.26 -153.437 -141.43 -153.437 -4735.69 46.433 -141.43 46.433 -4377.37 GPRESSURE: 790 -4643.19 -151.673 -146.316 -151.388 -4732.07 48.2272 -139.6 39.2501 -4368.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 2452.4052 3600.1733 5706.1647 11.7375 -87605.2749 1315.6758 0.0000 0.0000 0.0000 -74519.1185 0.0000 -74519.1185 -74519.1185 0.0000 -4586.1084 -4581.3607 329585.6008 -4586.1084 -4581.3607 LINE MINIMIZER BRACKET: DX 1.42256e-05 4.98904e-06 DU -0.0129751 0.000692821 DUDX -422.571 -33.911 102.401 PRESSURE: 791 -4645.24 -153.445 -141.41 -153.445 -4735.64 46.4101 -141.41 46.4101 -4377.32 GPRESSURE: 791 -4643.17 -151.671 -146.283 -151.387 -4732.04 48.2337 -139.575 39.2375 -4368.83 ENERGY: 791 2452.3505 3600.1926 5706.1658 11.7369 -87605.2361 1315.6710 0.0000 0.0000 0.0000 -74519.1192 0.0000 -74519.1192 -74519.1192 0.0000 -4586.0669 -4581.3487 329585.6008 -4586.0669 -4581.3487 LINE MINIMIZER BRACKET: DX 4.98904e-07 4.49013e-06 DU -2.44791e-05 0.0007173 DUDX -33.911 -20.2782 102.401 LINE MINIMIZER REDUCING GRADIENT FROM 34444.8 TO 34.4448 PRESSURE: 792 -4659.25 -153.517 -142.27 -153.517 -4735.79 36.8923 -142.27 36.8923 -4387.69 GPRESSURE: 792 -4653.46 -154.45 -143.113 -151.488 -4726.52 42.7811 -138.402 33.3031 -4379.9 ENERGY: 792 2449.7869 3593.6619 5705.7560 11.5358 -87611.4862 1316.3795 0.0000 0.0000 0.0000 -74534.3661 0.0000 -74534.3661 -74534.3661 0.0000 -4594.2433 -4586.6234 329585.6008 -4594.2433 -4586.6234 PRESSURE: 793 -4677.57 -153.816 -143.229 -153.816 -4740.19 27.4061 -143.229 27.4061 -4402.19 GPRESSURE: 793 -4664.14 -157.467 -140.022 -151.837 -4721.27 37.3794 -137.303 27.4159 -4391.28 ENERGY: 793 2454.7184 3589.7955 5705.4891 11.4723 -87617.9157 1317.8759 0.0000 0.0000 0.0000 -74538.5645 0.0000 -74538.5645 -74538.5645 0.0000 -4606.6493 -4592.2296 329585.6008 -4606.6493 -4592.2296 PRESSURE: 794 -4726.91 -155.27 -145.414 -155.27 -4761.38 8.21923 -145.414 8.21923 -4443.84 GPRESSURE: 794 -4686.43 -164.377 -134.035 -153.42 -4711.23 26.414 -135.244 15.4677 -4415.29 ENERGY: 794 2487.0575 3590.0924 5705.3814 11.7552 -87631.2361 1323.2514 0.0000 0.0000 0.0000 -74513.6982 0.0000 -74513.6982 -74513.6982 0.0000 -4644.0444 -4604.3180 329585.6008 -4644.0444 -4604.3180 LINE MINIMIZER BRACKET: DX 0.000603409 0.00120682 DU -4.19847 24.8664 DUDX -16088.1 2282.26 39088.2 PRESSURE: 795 -4675.12 -153.77 -143.107 -153.77 -4739.46 28.569 -143.107 28.569 -4400.16 GPRESSURE: 795 -4662.85 -157.084 -140.401 -151.784 -4721.95 38.0383 -137.436 28.1342 -4389.83 ENERGY: 795 2453.7038 3590.1284 5705.5144 11.4727 -87617.1335 1317.6483 0.0000 0.0000 0.0000 -74538.6659 0.0000 -74538.6659 -74538.6659 0.0000 -4604.9138 -4591.5446 329585.6008 -4604.9138 -4591.5446 LINE MINIMIZER BRACKET: DX 0.00052889 7.4519e-05 DU -4.2998 0.101333 DUDX -16088.1 12.2733 2282.26 LINE MINIMIZER REDUCING GRADIENT FROM 28791.4 TO 28.7914 PRESSURE: 796 -4669.18 -142.818 -141.228 -142.818 -4746.92 30.1295 -141.228 30.1295 -4385.97 GPRESSURE: 796 -4644.93 -145.661 -135.578 -139.198 -4724.52 40.6516 -134.049 32.0319 -4375.23 ENERGY: 796 2455.3841 3585.3601 5704.9044 11.2934 -87626.4903 1318.2118 0.0000 0.0000 0.0000 -74551.3366 0.0000 -74551.3366 -74551.3366 0.0000 -4600.6887 -4581.5576 329585.6008 -4600.6887 -4581.5576 PRESSURE: 797 -4666.98 -132.198 -139.294 -132.198 -4757.86 31.5748 -139.294 31.5748 -4375.78 GPRESSURE: 797 -4627.76 -134.644 -130.552 -127.033 -4727.51 43.2122 -130.463 35.8556 -4361.44 ENERGY: 797 2464.9348 3582.9301 5704.3973 11.2777 -87636.0452 1319.3664 0.0000 0.0000 0.0000 -74553.1389 0.0000 -74553.1389 -74553.1389 0.0000 -4600.2050 -4572.2371 329585.6008 -4600.2050 -4572.2371 PRESSURE: 798 -4673.59 -111.894 -134.775 -111.894 -4789.94 34.4472 -134.775 34.4472 -4367.22 GPRESSURE: 798 -4595.44 -113.787 -119.38 -103.94 -4734.59 48.5047 -122.172 43.5942 -4336.08 ENERGY: 798 2507.7139 3585.0512 5703.6915 11.7004 -87655.5717 1323.4592 0.0000 0.0000 0.0000 -74523.9554 0.0000 -74523.9554 -74523.9554 0.0000 -4610.2502 -4555.3715 329585.6008 -4610.2502 -4555.3715 LINE MINIMIZER BRACKET: DX 0.000629002 0.001258 DU -1.80239 29.1835 DUDX -11457.7 5875.21 40558.7 PRESSURE: 799 -4667.29 -135.756 -139.948 -135.756 -4753.78 31.101 -139.948 31.101 -4378.8 GPRESSURE: 799 -4633.44 -138.33 -132.261 -131.1 -4726.44 42.3545 -131.687 34.5747 -4366.02 ENERGY: 799 2460.8459 3583.4864 5704.5563 11.2653 -87632.8182 1318.9123 0.0000 0.0000 0.0000 -74553.7520 0.0000 -74553.7520 -74553.7520 0.0000 -4599.9576 -4575.3023 329585.6008 -4599.9576 -4575.3023 LINE MINIMIZER BRACKET: DX 0.000417605 0.000211398 DU -2.41542 0.613033 DUDX -11457.7 49.8167 5875.21 PRESSURE: 800 -4667.39 -136.454 -140.082 -136.454 -4753.03 30.9843 -140.082 30.9843 -4379.44 GPRESSURE: 800 -4634.56 -139.054 -132.602 -131.898 -4726.25 42.1613 -131.933 34.3001 -4366.93 TIMING: 800 CPU: 8.37528, 0.0097188/step Wall: 8.37528, 0.0097188/step, 0.00863893 hours remaining, 3592.230469 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 2460.1435 3583.6274 5704.5891 11.2649 -87632.1796 1318.8305 0.0000 0.0000 0.0000 -74553.7241 0.0000 -74553.7241 -74553.7241 0.0000 -4599.9542 -4575.9121 329585.6008 -4599.9542 -4575.9121 LINE MINIMIZER BRACKET: DX 4.17605e-05 0.000211398 DU -0.0278651 0.613033 DUDX -1100.98 49.8167 5875.21 PRESSURE: 801 -4667.29 -135.824 -139.956 -135.824 -4753.72 31.0866 -139.956 31.0866 -4378.86 GPRESSURE: 801 -4633.54 -138.401 -132.291 -131.178 -4726.43 42.3327 -131.707 34.5443 -4366.11 ENERGY: 801 2460.7741 3583.5000 5704.5596 11.2652 -87632.7527 1318.9040 0.0000 0.0000 0.0000 -74553.7498 0.0000 -74553.7498 -74553.7498 0.0000 -4599.9546 -4575.3615 329585.6008 -4599.9546 -4575.3615 LINE MINIMIZER BRACKET: DX 4.17605e-06 0.000211398 DU -0.0021925 0.613033 DUDX -65.2704 49.8167 5875.21 PRESSURE: 802 -4667.29 -135.765 -139.95 -135.765 -4753.77 31.1007 -139.95 31.1007 -4378.81 GPRESSURE: 802 -4633.45 -138.34 -132.265 -131.11 -4726.44 42.3536 -131.69 34.5727 -4366.03 ENERGY: 802 2460.8387 3583.4877 5704.5566 11.2653 -87632.8108 1318.9115 0.0000 0.0000 0.0000 -74553.7510 0.0000 -74553.7510 -74553.7510 0.0000 -4599.9563 -4575.3073 329585.6008 -4599.9563 -4575.3073 LINE MINIMIZER BRACKET: DX 4.17605e-07 0.000211398 DU -0.00100412 0.613033 DUDX 38.3083 49.8167 5875.21 PRESSURE: 803 -4667.29 -135.756 -139.948 -135.756 -4753.78 31.101 -139.948 31.101 -4378.8 GPRESSURE: 803 -4633.44 -138.33 -132.261 -131.1 -4726.44 42.3545 -131.687 34.5747 -4366.02 ENERGY: 803 2460.8459 3583.4864 5704.5563 11.2653 -87632.8182 1318.9123 0.0000 0.0000 0.0000 -74553.7520 0.0000 -74553.7520 -74553.7520 0.0000 -4599.9576 -4575.3023 329585.6008 -4599.9576 -4575.3023 LINE MINIMIZER REDUCING GRADIENT FROM 31109.7 TO 31.1097 PRESSURE: 804 -4676.43 -144.231 -133.522 -144.231 -4749.02 31.9074 -133.522 31.9074 -4389.64 GPRESSURE: 804 -4643.42 -145.114 -129.869 -139.367 -4725.76 39.1495 -130.114 33.681 -4369.97 ENERGY: 804 2459.2291 3582.4680 5703.8665 11.4396 -87643.3531 1319.4152 0.0000 0.0000 0.0000 -74566.9348 0.0000 -74566.9348 -74566.9348 0.0000 -4605.0324 -4579.7146 329585.6008 -4605.0324 -4579.7146 PRESSURE: 805 -4689.61 -152.73 -127.278 -152.73 -4747.43 32.795 -127.278 32.795 -4403.91 GPRESSURE: 805 -4654.33 -152.052 -127.587 -147.788 -4725.18 36.0111 -128.636 32.8407 -4374.21 ENERGY: 805 2464.0006 3583.5160 5703.3070 11.8405 -87654.0709 1320.5331 0.0000 0.0000 0.0000 -74570.8737 0.0000 -74570.8737 -74570.8737 0.0000 -4613.6530 -4584.5734 329585.6008 -4613.6530 -4584.5734 PRESSURE: 806 -4728.32 -169.829 -115.345 -169.829 -4753.7 34.6288 -115.345 34.6288 -4442.5 GPRESSURE: 806 -4679.17 -166.41 -123.366 -165.097 -4724.22 29.7489 -126.01 31.153 -4383.37 ENERGY: 806 2492.7371 3591.8222 5702.5734 13.3125 -87676.0251 1324.6109 0.0000 0.0000 0.0000 -74550.9689 0.0000 -74550.9689 -74550.9689 0.0000 -4641.5051 -4595.5857 329585.6008 -4641.5051 -4595.5857 LINE MINIMIZER BRACKET: DX 0.000571983 0.00114397 DU -3.93898 19.9048 DUDX -14962.3 1191.53 33541.1 PRESSURE: 807 -4688.13 -151.876 -127.894 -151.876 -4747.41 32.6837 -127.894 32.6837 -4402.31 GPRESSURE: 807 -4653.21 -151.347 -127.811 -146.937 -4725.2 36.3041 -128.779 32.9027 -4373.75 ENERGY: 807 2463.2358 3583.3181 5703.3571 11.7903 -87652.9793 1320.3936 0.0000 0.0000 0.0000 -74570.8843 0.0000 -74570.8843 -74570.8843 0.0000 -4612.6177 -4584.0529 329585.6008 -4612.6177 -4584.0529 LINE MINIMIZER BRACKET: DX 0.000514785 5.71983e-05 DU -3.94953 0.0105579 DUDX -14962.3 -424.255 1191.53 PRESSURE: 808 -4688.66 -152.182 -127.675 -152.182 -4747.41 32.7226 -127.675 32.7226 -4402.87 GPRESSURE: 808 -4653.61 -151.601 -127.729 -147.242 -4725.19 36.2015 -128.725 32.8814 -4373.91 ENERGY: 808 2463.4950 3583.3847 5703.3395 11.8076 -87653.3625 1320.4415 0.0000 0.0000 0.0000 -74570.8942 0.0000 -74570.8942 -74570.8942 0.0000 -4612.9781 -4584.2373 329585.6008 -4612.9781 -4584.2373 LINE MINIMIZER BRACKET: DX 1.99286e-05 3.72697e-05 DU -0.00990643 0.0204643 DUDX -424.255 138.743 1191.53 PRESSURE: 809 -4688.59 -152.148 -127.697 -152.148 -4747.41 32.7193 -127.697 32.7193 -4402.81 GPRESSURE: 809 -4653.56 -151.573 -127.735 -147.209 -4725.19 36.2136 -128.728 32.8849 -4373.9 ENERGY: 809 2463.4663 3583.3773 5703.3414 11.8057 -87653.3195 1320.4363 0.0000 0.0000 0.0000 -74570.8926 0.0000 -74570.8926 -74570.8926 0.0000 -4612.9372 -4584.2158 329585.6008 -4612.9372 -4584.2158 LINE MINIMIZER BRACKET: DX 2.17427e-06 3.72697e-05 DU -0.00164105 0.0204643 DUDX 77.3039 138.743 1191.53 PRESSURE: 810 -4688.66 -152.182 -127.675 -152.182 -4747.41 32.7226 -127.675 32.7226 -4402.87 GPRESSURE: 810 -4653.61 -151.601 -127.729 -147.242 -4725.19 36.2015 -128.725 32.8814 -4373.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 2463.4950 3583.3847 5703.3395 11.8076 -87653.3625 1320.4415 0.0000 0.0000 0.0000 -74570.8942 0.0000 -74570.8942 -74570.8942 0.0000 -4612.9781 -4584.2373 329585.6008 -4612.9781 -4584.2373 LINE MINIMIZER REDUCING GRADIENT FROM 28382 TO 28.382 PRESSURE: 811 -4667.08 -138.067 -124.474 -138.067 -4737.36 30.4545 -124.474 30.4545 -4392.28 GPRESSURE: 811 -4649.62 -137.85 -128.789 -134.283 -4724.62 31.9094 -130.905 28.4173 -4374.05 ENERGY: 811 2458.3842 3583.9373 5702.6884 11.9416 -87660.8162 1320.7008 0.0000 0.0000 0.0000 -74583.1640 0.0000 -74583.1640 -74583.1640 0.0000 -4598.9071 -4582.7654 329585.6008 -4598.9071 -4582.7654 PRESSURE: 812 -4648.86 -124.193 -121.287 -124.193 -4730.3 28.2519 -121.287 28.2519 -4384.61 GPRESSURE: 812 -4646.34 -124.378 -129.841 -121.601 -4724.2 27.5579 -133.069 23.8913 -4374.23 ENERGY: 812 2458.9621 3586.4473 5702.1344 12.1657 -87668.4038 1321.5003 0.0000 0.0000 0.0000 -74587.1940 0.0000 -74587.1940 -74587.1940 0.0000 -4587.9226 -4581.5905 329585.6008 -4587.9226 -4581.5905 PRESSURE: 813 -4622.04 -96.7662 -114.72 -96.7662 -4725.65 24.0428 -114.72 24.0428 -4378.95 GPRESSURE: 813 -4641.45 -97.8354 -131.67 -96.6409 -4724.29 18.7124 -137.092 14.6622 -4375.61 ENERGY: 813 2477.2048 3597.3213 5701.3046 12.8895 -87684.2651 1324.7244 0.0000 0.0000 0.0000 -74570.8206 0.0000 -74570.8206 -74570.8206 0.0000 -4575.5442 -4580.4482 329585.6008 -4575.5442 -4580.4482 LINE MINIMIZER BRACKET: DX 0.000577643 0.00115529 DU -4.03006 16.3734 DUDX -14173.2 30.6801 28449.5 PRESSURE: 814 -4650.55 -125.56 -121.606 -125.56 -4730.89 28.478 -121.606 28.478 -4385.26 GPRESSURE: 814 -4646.65 -125.704 -129.737 -122.849 -4724.26 28.0033 -132.854 24.3556 -4374.23 ENERGY: 814 2458.6482 3586.1084 5702.1855 12.1392 -87667.6532 1321.3960 0.0000 0.0000 0.0000 -74587.1759 0.0000 -74587.1759 -74587.1759 0.0000 -4588.8988 -4581.7118 329585.6008 -4588.8988 -4581.7118 LINE MINIMIZER BRACKET: DX 5.77643e-05 0.00115529 DU -0.0181298 16.3734 DUDX -1389.71 30.6801 28449.5 PRESSURE: 815 -4649.03 -124.33 -121.318 -124.33 -4730.36 28.2716 -121.318 28.2716 -4384.68 GPRESSURE: 815 -4646.37 -124.511 -129.829 -121.726 -4724.21 27.5999 -133.046 23.9342 -4374.23 ENERGY: 815 2458.9281 3586.4126 5702.1394 12.1630 -87668.3296 1321.4896 0.0000 0.0000 0.0000 -74587.1968 0.0000 -74587.1968 -74587.1968 0.0000 -4588.0199 -4581.6036 329585.6008 -4588.0199 -4581.6036 LINE MINIMIZER BRACKET: DX 5.19879e-05 5.77643e-06 DU -0.0209164 0.00278664 DUDX -1389.71 -111.337 30.6801 PRESSURE: 816 -4649.01 -124.315 -121.313 -124.315 -4730.35 28.2664 -121.313 28.2664 -4384.66 GPRESSURE: 816 -4646.37 -124.497 -129.828 -121.712 -4724.21 27.5922 -133.046 23.9268 -4374.22 ENERGY: 816 2458.9315 3586.4160 5702.1389 12.1633 -87668.3351 1321.4907 0.0000 0.0000 0.0000 -74587.1947 0.0000 -74587.1947 -74587.1947 0.0000 -4588.0080 -4581.6001 329585.6008 -4588.0080 -4581.6001 LINE MINIMIZER BRACKET: DX 5.19879e-05 5.77643e-07 DU -0.0209164 0.00208403 DUDX -1389.71 -111.337 -97.1523 PRESSURE: 817 -4649.03 -124.33 -121.318 -124.33 -4730.36 28.2716 -121.318 28.2716 -4384.68 GPRESSURE: 817 -4646.37 -124.511 -129.829 -121.726 -4724.21 27.5999 -133.046 23.9342 -4374.23 ENERGY: 817 2458.9281 3586.4126 5702.1394 12.1630 -87668.3296 1321.4896 0.0000 0.0000 0.0000 -74587.1968 0.0000 -74587.1968 -74587.1968 0.0000 -4588.0199 -4581.6036 329585.6008 -4588.0199 -4581.6036 LINE MINIMIZER REDUCING GRADIENT FROM 26697.1 TO 26.6971 PRESSURE: 818 -4650.4 -129.745 -124.08 -129.745 -4729.77 32.66 -124.08 32.66 -4363.72 GPRESSURE: 818 -4655.91 -133.035 -127.747 -129.026 -4730.82 31.1031 -133.14 28.1632 -4368.15 ENERGY: 818 2454.9670 3588.4889 5701.5770 11.8714 -87678.3291 1322.5485 0.0000 0.0000 0.0000 -74598.8764 0.0000 -74598.8764 -74598.8764 0.0000 -4581.2944 -4584.9597 329585.6008 -4581.2944 -4584.9597 PRESSURE: 819 -4654.46 -135.406 -126.552 -135.406 -4731.69 37.031 -126.552 37.031 -4345.66 GPRESSURE: 819 -4665.7 -141.799 -125.359 -136.574 -4737.52 34.6377 -132.914 32.4067 -4362.51 ENERGY: 819 2455.9900 3592.2202 5701.1068 11.6975 -87688.4733 1324.0988 0.0000 0.0000 0.0000 -74603.3601 0.0000 -74603.3601 -74603.3601 0.0000 -4577.2719 -4588.5772 329585.6008 -4577.2719 -4588.5772 PRESSURE: 820 -4670.97 -147.53 -130.848 -147.53 -4743.22 45.5622 -130.848 45.5622 -4318.14 GPRESSURE: 820 -4686.33 -160.168 -119.901 -152.505 -4751.34 41.6389 -131.701 40.7983 -4352.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 2472.9758 3604.6429 5700.4419 11.6854 -87709.2971 1328.6830 0.0000 0.0000 0.0000 -74590.8681 0.0000 -74590.8681 -74590.8681 0.0000 -4577.4467 -4596.7102 329585.6008 -4577.4467 -4596.7102 LINE MINIMIZER BRACKET: DX 0.00057041 0.00114082 DU -4.48372 12.492 DUDX -14114.4 -1546.86 23561.8 PRESSURE: 821 -4655.59 -136.581 -127.049 -136.581 -4732.33 37.8935 -127.049 37.8935 -4342.37 GPRESSURE: 821 -4667.69 -143.598 -124.882 -138.13 -4738.82 35.3409 -132.866 33.2484 -4361.4 ENERGY: 821 2456.7923 3593.1649 5701.0238 11.6764 -87690.4972 1324.4681 0.0000 0.0000 0.0000 -74603.3717 0.0000 -74603.3717 -74603.3717 0.0000 -4576.7654 -4589.3049 329585.6008 -4576.7654 -4589.3049 LINE MINIMIZER BRACKET: DX 0.000114082 0.00102674 DU -0.0116006 12.5036 DUDX -1546.86 965.082 23561.8 PRESSURE: 822 -4655.07 -136.047 -126.821 -136.047 -4732.04 37.5139 -126.821 37.5139 -4343.82 GPRESSURE: 822 -4666.79 -142.782 -125.095 -137.424 -4738.25 35.0318 -132.885 32.8788 -4361.87 ENERGY: 822 2456.4047 3592.7294 5701.0609 11.6854 -87689.5794 1324.2986 0.0000 0.0000 0.0000 -74603.4004 0.0000 -74603.4004 -74603.4004 0.0000 -4576.9793 -4588.9722 329585.6008 -4576.9793 -4588.9722 LINE MINIMIZER BRACKET: DX 6.24783e-05 5.16038e-05 DU -0.0403648 0.0287642 DUDX -1546.86 -171.159 965.082 PRESSURE: 823 -4655.12 -136.103 -126.849 -136.103 -4732.07 37.5586 -126.849 37.5586 -4343.65 GPRESSURE: 823 -4666.89 -142.872 -125.07 -137.501 -4738.31 35.0682 -132.884 32.9222 -4361.82 ENERGY: 823 2456.4481 3592.7799 5701.0565 11.6843 -87689.6838 1324.3183 0.0000 0.0000 0.0000 -74603.3967 0.0000 -74603.3967 -74603.3967 0.0000 -4576.9491 -4589.0071 329585.6008 -4576.9491 -4589.0071 LINE MINIMIZER BRACKET: DX 6.24783e-05 6.06155e-06 DU -0.0403648 0.00370523 DUDX -1546.86 -171.159 -37.6576 PRESSURE: 824 -4655.07 -136.047 -126.821 -136.047 -4732.04 37.5139 -126.821 37.5139 -4343.82 GPRESSURE: 824 -4666.79 -142.782 -125.095 -137.424 -4738.25 35.0318 -132.885 32.8788 -4361.87 ENERGY: 824 2456.4047 3592.7294 5701.0609 11.6854 -87689.5794 1324.2986 0.0000 0.0000 0.0000 -74603.4005 0.0000 -74603.4005 -74603.4005 0.0000 -4576.9793 -4588.9722 329585.6008 -4576.9793 -4588.9722 LINE MINIMIZER REDUCING GRADIENT FROM 33629.6 TO 33.6296 PRESSURE: 825 -4657.25 -133.565 -129.403 -133.565 -4731.33 37.5209 -129.403 37.5209 -4367.37 GPRESSURE: 825 -4664.88 -141.066 -122.605 -135.856 -4740.6 35.1275 -131.998 33.9059 -4380.01 ENERGY: 825 2452.1354 3597.2580 5700.6018 11.4972 -87703.7794 1326.2750 0.0000 0.0000 0.0000 -74616.0119 0.0000 -74616.0119 -74616.0119 0.0000 -4585.3168 -4595.1633 329585.6008 -4585.3168 -4595.1633 PRESSURE: 826 -4662.64 -131.229 -131.903 -131.229 -4733.54 37.5646 -131.903 37.5646 -4394.53 GPRESSURE: 826 -4663.38 -139.535 -119.984 -134.466 -4743.06 35.2708 -130.947 34.9683 -4398.81 ENERGY: 826 2453.2048 3603.6196 5700.2777 11.5199 -87718.2163 1328.8243 0.0000 0.0000 0.0000 -74620.7700 0.0000 -74620.7700 -74620.7700 0.0000 -4596.9022 -4601.7515 329585.6008 -4596.9022 -4601.7515 PRESSURE: 827 -4682.83 -126.575 -136.617 -126.575 -4746.7 37.3455 -136.617 37.3455 -4459.04 GPRESSURE: 827 -4661.39 -136.568 -114.309 -131.766 -4748.24 35.2915 -128.309 36.8009 -4437.75 ENERGY: 827 2471.3964 3621.8387 5700.0461 12.2266 -87747.5603 1335.6596 0.0000 0.0000 0.0000 -74606.3929 0.0000 -74606.3929 -74606.3929 0.0000 -4629.5206 -4615.7944 329585.6008 -4629.5206 -4615.7944 LINE MINIMIZER BRACKET: DX 0.000491206 0.000982413 DU -4.75803 14.3771 DUDX -17607.1 -1541.79 30743.6 PRESSURE: 828 -4664.03 -130.729 -132.426 -130.729 -4734.35 37.5236 -132.426 37.5236 -4400.35 GPRESSURE: 828 -4663.06 -139.199 -119.477 -134.155 -4743.58 35.2513 -130.75 35.1343 -4402.61 ENERGY: 828 2454.0600 3605.1118 5700.2294 11.5504 -87721.1051 1329.4033 0.0000 0.0000 0.0000 -74620.7503 0.0000 -74620.7503 -74620.7503 0.0000 -4599.5772 -4603.0833 329585.6008 -4599.5772 -4603.0833 LINE MINIMIZER BRACKET: DX 0.000491206 9.82413e-05 DU -4.75803 0.0196937 DUDX -17607.1 -1541.79 1677.06 PRESSURE: 829 -4663.21 -131.009 -132.136 -131.009 -4733.87 37.559 -132.136 37.559 -4397.09 GPRESSURE: 829 -4663.2 -139.387 -119.761 -134.328 -4743.28 35.2751 -130.862 35.0544 -4400.49 ENERGY: 829 2453.5568 3604.2708 5700.2556 11.5323 -87719.4794 1329.0777 0.0000 0.0000 0.0000 -74620.7862 0.0000 -74620.7862 -74620.7862 0.0000 -4598.0535 -4602.3218 329585.6008 -4598.0535 -4602.3218 LINE MINIMIZER BRACKET: DX 4.34688e-05 5.47724e-05 DU -0.016214 0.0359077 DUDX -1541.79 -117.784 1677.06 PRESSURE: 830 -4663.28 -130.982 -132.162 -130.982 -4733.91 37.5537 -132.162 37.5537 -4397.41 GPRESSURE: 830 -4663.18 -139.37 -119.73 -134.312 -4743.31 35.2706 -130.847 35.0601 -4400.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 2453.6041 3604.3539 5700.2529 11.5340 -87719.6398 1329.1099 0.0000 0.0000 0.0000 -74620.7849 0.0000 -74620.7849 -74620.7849 0.0000 -4598.2015 -4602.3953 329585.6008 -4598.2015 -4602.3953 LINE MINIMIZER BRACKET: DX 4.34688e-05 5.47724e-06 DU -0.016214 0.00124738 DUDX -1541.79 -117.784 61.681 PRESSURE: 831 -4663.23 -131.005 -132.137 -131.005 -4733.88 37.5582 -132.137 37.5582 -4397.14 GPRESSURE: 831 -4663.21 -139.385 -119.752 -134.326 -4743.29 35.2744 -130.857 35.0555 -4400.52 ENERGY: 831 2453.5648 3604.2849 5700.2552 11.5326 -87719.5102 1329.0831 0.0000 0.0000 0.0000 -74620.7895 0.0000 -74620.7895 -74620.7895 0.0000 -4598.0827 -4602.3382 329585.6008 -4598.0827 -4602.3382 LINE MINIMIZER BRACKET: DX 9.33559e-07 4.54369e-06 DU -0.00331808 0.00456546 DUDX -117.784 -87.1944 61.681 PRESSURE: 832 -4663.23 -131.004 -132.14 -131.004 -4733.88 37.5581 -132.14 37.5581 -4397.17 GPRESSURE: 832 -4663.21 -139.385 -119.75 -134.326 -4743.29 35.2743 -130.856 35.0563 -4400.54 ENERGY: 832 2453.5687 3604.2918 5700.2550 11.5327 -87719.5242 1329.0858 0.0000 0.0000 0.0000 -74620.7901 0.0000 -74620.7901 -74620.7901 0.0000 -4598.0958 -4602.3450 329585.6008 -4598.0958 -4602.3450 LINE MINIMIZER BRACKET: DX 4.54369e-07 4.08932e-06 DU -0.00059401 0.00515947 DUDX -87.1944 -72.3072 61.681 PRESSURE: 833 -4663.24 -131.002 -132.142 -131.002 -4733.89 37.5581 -132.142 37.5581 -4397.19 GPRESSURE: 833 -4663.2 -139.383 -119.748 -134.325 -4743.29 35.2744 -130.855 35.0572 -4400.56 ENERGY: 833 2453.5722 3604.2980 5700.2548 11.5329 -87719.5362 1329.0882 0.0000 0.0000 0.0000 -74620.7901 0.0000 -74620.7901 -74620.7901 0.0000 -4598.1069 -4602.3506 329585.6008 -4598.1069 -4602.3506 LINE MINIMIZER BRACKET: DX 4.08932e-07 3.68039e-06 DU -2.88814e-05 0.00518835 DUDX -72.3072 -58.9096 61.681 PRESSURE: 834 -4663.24 -130.999 -132.144 -130.999 -4733.89 37.5575 -132.144 37.5575 -4397.21 GPRESSURE: 834 -4663.2 -139.381 -119.746 -134.322 -4743.29 35.2737 -130.854 35.0573 -4400.57 ENERGY: 834 2453.5754 3604.3036 5700.2546 11.5330 -87719.5447 1329.0904 0.0000 0.0000 0.0000 -74620.7877 0.0000 -74620.7877 -74620.7877 0.0000 -4598.1142 -4602.3529 329585.6008 -4598.1142 -4602.3529 LINE MINIMIZER BRACKET: DX 4.08932e-07 3.68039e-07 DU -2.88814e-05 0.00241349 DUDX -72.3072 -58.9096 -46.8444 PRESSURE: 835 -4663.24 -131.002 -132.142 -131.002 -4733.89 37.5581 -132.142 37.5581 -4397.19 GPRESSURE: 835 -4663.2 -139.383 -119.748 -134.325 -4743.29 35.2744 -130.855 35.0572 -4400.56 ENERGY: 835 2453.5722 3604.2980 5700.2548 11.5329 -87719.5362 1329.0882 0.0000 0.0000 0.0000 -74620.7901 0.0000 -74620.7901 -74620.7901 0.0000 -4598.1069 -4602.3506 329585.6008 -4598.1069 -4602.3506 LINE MINIMIZER REDUCING GRADIENT FROM 29251.7 TO 29.2517 PRESSURE: 836 -4673.23 -133.334 -132.891 -133.334 -4739.61 34.6948 -132.891 34.6948 -4389.7 GPRESSURE: 836 -4672.86 -140.062 -124.113 -135.704 -4749.71 34.0156 -133.139 34.2626 -4391.96 ENERGY: 836 2451.6510 3606.7298 5699.7976 11.5293 -87732.6517 1330.1529 0.0000 0.0000 0.0000 -74632.7912 0.0000 -74632.7912 -74632.7912 0.0000 -4600.8464 -4604.8446 329585.6008 -4600.8464 -4604.8446 PRESSURE: 837 -4685.84 -135.738 -133.544 -135.738 -4747.67 31.7915 -133.544 31.7915 -4384.81 GPRESSURE: 837 -4682.65 -140.846 -128.366 -137.187 -4755.94 32.718 -135.302 33.4043 -4383.42 ENERGY: 837 2454.1406 3610.6262 5699.4051 11.5828 -87745.7758 1331.7012 0.0000 0.0000 0.0000 -74638.3198 0.0000 -74638.3198 -74638.3198 0.0000 -4606.1064 -4607.3377 329585.6008 -4606.1064 -4607.3377 PRESSURE: 838 -4719.29 -140.721 -134.482 -140.721 -4772.17 25.8523 -134.482 25.8523 -4383.88 GPRESSURE: 838 -4702.95 -142.719 -136.435 -140.442 -4769.18 30.0071 -139.154 31.5005 -4367.61 ENERGY: 838 2472.3725 3622.8117 5698.8187 11.8602 -87772.8635 1336.2794 0.0000 0.0000 0.0000 -74630.7210 0.0000 -74630.7210 -74630.7210 0.0000 -4625.1151 -4613.2423 329585.6008 -4625.1151 -4613.2423 LINE MINIMIZER BRACKET: DX 0.000516166 0.00103233 DU -5.52865 7.59888 DUDX -17037.1 -4802.08 19751.8 PRESSURE: 839 -4691.61 -136.729 -133.721 -136.729 -4751.66 30.5934 -133.721 30.5934 -4383.71 GPRESSURE: 839 -4686.62 -141.21 -129.961 -137.827 -4758.5 32.1567 -136.065 33.008 -4380.19 ENERGY: 839 2456.3389 3612.5678 5699.2682 11.6196 -87751.0586 1332.4472 0.0000 0.0000 0.0000 -74638.8169 0.0000 -74638.8169 -74638.8169 0.0000 -4608.9920 -4608.4366 329585.6008 -4608.9920 -4608.4366 LINE MINIMIZER BRACKET: DX 0.000203788 0.000828544 DU -0.497018 8.0959 DUDX -4802.08 35.4423 19751.8 PRESSURE: 840 -4691 -136.629 -133.701 -136.629 -4751.22 30.7126 -133.701 30.7126 -4383.8 GPRESSURE: 840 -4686.21 -141.171 -129.799 -137.762 -4758.23 32.2116 -135.987 33.0473 -4380.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 2456.0881 3612.3634 5699.2814 11.6155 -87750.5188 1332.3692 0.0000 0.0000 0.0000 -74638.8011 0.0000 -74638.8011 -74638.8011 0.0000 -4608.6723 -4608.3125 329585.6008 -4608.6723 -4608.3125 LINE MINIMIZER BRACKET: DX 2.03788e-05 0.000828544 DU -0.0157184 8.0959 DUDX -448.46 35.4423 19751.8 PRESSURE: 841 -4691.54 -136.715 -133.717 -136.715 -4751.62 30.6052 -133.717 30.6052 -4383.72 GPRESSURE: 841 -4686.57 -141.202 -129.943 -137.817 -4758.48 32.1623 -136.056 33.0119 -4380.22 ENERGY: 841 2456.3135 3612.5473 5699.2695 11.6192 -87751.0047 1332.4394 0.0000 0.0000 0.0000 -74638.8158 0.0000 -74638.8158 -74638.8158 0.0000 -4608.9599 -4608.4242 329585.6008 -4608.9599 -4608.4242 LINE MINIMIZER BRACKET: DX 2.03788e-06 0.000828544 DU -0.0010451 8.0959 DUDX -12.9328 35.4423 19751.8 LINE MINIMIZER REDUCING GRADIENT FROM 29790.1 TO 29.7901 PRESSURE: 842 -4687.65 -137.886 -131.641 -137.886 -4754.77 32.5928 -131.641 32.5928 -4382.11 GPRESSURE: 842 -4688.76 -142.044 -130.008 -136.823 -4761.03 32.1077 -133.989 34.5519 -4388 ENERGY: 842 2454.1404 3610.0546 5698.5605 11.4649 -87759.0760 1334.1334 0.0000 0.0000 0.0000 -74650.7222 0.0000 -74650.7222 -74650.7222 0.0000 -4608.1774 -4612.5964 329585.6008 -4608.1774 -4612.5964 PRESSURE: 843 -4686.28 -139.11 -129.418 -139.11 -4760.52 34.4125 -129.418 34.4125 -4383.14 GPRESSURE: 843 -4691.12 -142.954 -129.92 -135.898 -4763.75 31.9311 -131.766 35.965 -4395.94 ENERGY: 843 2455.8638 3608.7949 5697.9163 11.4016 -87767.3220 1336.2849 0.0000 0.0000 0.0000 -74657.0605 0.0000 -74657.0605 -74657.0605 0.0000 -4609.9789 -4616.9350 329585.6008 -4609.9789 -4616.9350 PRESSURE: 844 -4691.37 -141.367 -124.715 -141.367 -4779.6 37.8597 -124.715 37.8597 -4392.66 GPRESSURE: 844 -4696.61 -144.638 -129.475 -133.932 -4769.56 31.509 -127.003 38.6998 -4411.83 ENERGY: 844 2471.0069 3609.9691 5696.8228 11.5454 -87784.2635 1342.0006 0.0000 0.0000 0.0000 -74652.9187 0.0000 -74652.9187 -74652.9187 0.0000 -4621.2113 -4626.0021 329585.6008 -4621.2113 -4626.0021 LINE MINIMIZER BRACKET: DX 0.000492214 0.000984427 DU -6.33826 4.14176 DUDX -18479.3 -7155.17 15566.8 PRESSURE: 845 -4686.73 -139.837 -128.015 -139.837 -4765.5 35.5167 -128.015 35.5167 -4384.95 GPRESSURE: 845 -4692.72 -143.495 -129.86 -135.289 -4765.59 31.7992 -130.35 36.8269 -4400.83 ENERGY: 845 2458.9489 3608.6337 5697.5440 11.4082 -87772.5676 1337.8788 0.0000 0.0000 0.0000 -74658.1541 0.0000 -74658.1541 -74658.1541 0.0000 -4612.3930 -4619.7128 329585.6008 -4612.3930 -4619.7128 LINE MINIMIZER BRACKET: DX 0.000309957 0.00067447 DU -1.09361 5.23537 DUDX -7155.17 -13.3437 15566.8 LINE MINIMIZER REDUCING GRADIENT FROM 35737.1 TO 35.7371 PRESSURE: 846 -4685.93 -146.694 -135.696 -146.694 -4771.07 38.3169 -135.696 38.3169 -4392.51 GPRESSURE: 846 -4689.25 -150.789 -137.181 -141.868 -4769.16 33.3697 -135.886 40.3311 -4404.8 ENERGY: 846 2456.2046 3605.2525 5696.8543 11.4492 -87780.3259 1339.9638 0.0000 0.0000 0.0000 -74670.6016 0.0000 -74670.6016 -74670.6016 0.0000 -4616.5011 -4621.0706 329585.6008 -4616.5011 -4621.0706 PRESSURE: 847 -4688.16 -153.454 -143.277 -153.454 -4779.8 41.1225 -143.277 41.1225 -4402.98 GPRESSURE: 847 -4686.1 -158.072 -144.346 -148.437 -4773.14 34.9796 -141.246 43.8787 -4408.93 ENERGY: 847 2457.9397 3603.3148 5696.2508 11.6260 -87788.3089 1342.5758 0.0000 0.0000 0.0000 -74676.6019 0.0000 -74676.6019 -74676.6019 0.0000 -4623.6432 -4622.7230 329585.6008 -4623.6432 -4622.7230 PRESSURE: 848 -4702.1 -166.397 -157.789 -166.397 -4806.22 46.2933 -157.789 46.2933 -4432.48 GPRESSURE: 848 -4681.1 -172.326 -157.871 -161.26 -4781.8 37.8229 -151.139 50.6229 -4417.48 ENERGY: 848 2474.8651 3603.7728 5695.3030 12.3852 -87804.9113 1349.4398 0.0000 0.0000 0.0000 -74669.1453 0.0000 -74669.1453 -74669.1453 0.0000 -4646.9322 -4626.7941 329585.6008 -4646.9322 -4626.7941 LINE MINIMIZER BRACKET: DX 0.000439422 0.000878844 DU -6.00027 7.45656 DUDX -21027.8 -6284.62 23356.2 PRESSURE: 849 -4690.09 -156.259 -146.411 -156.259 -4784.4 42.2266 -146.411 42.2266 -4408.31 GPRESSURE: 849 -4684.92 -161.129 -147.283 -151.187 -4774.89 35.5805 -143.422 45.3058 -4410.73 ENERGY: 849 2460.0373 3602.9282 5696.0202 11.7423 -87791.7747 1343.8506 0.0000 0.0000 0.0000 -74677.1961 0.0000 -74677.1961 -74677.1961 0.0000 -4627.6001 -4623.5127 329585.6008 -4627.6001 -4623.5127 LINE MINIMIZER BRACKET: DX 0.000186984 0.000691859 DU -0.594227 8.05079 DUDX -6284.62 2.39903 23356.2 LINE MINIMIZER REDUCING GRADIENT FROM 34246.8 TO 34.2468 PRESSURE: 850 -4712.12 -154.027 -146.256 -154.027 -4784.56 39.5465 -146.256 39.5465 -4407.7 GPRESSURE: 850 -4699.86 -154.585 -146.9 -147.179 -4771.52 36.001 -141.625 44.9464 -4399.76 TIMING: 850 CPU: 8.85027, 0.00949974/step Wall: 8.85026, 0.00949974/step, 0.00831227 hours remaining, 3592.230469 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 2458.9958 3599.8552 5695.4486 11.8055 -87800.9354 1346.1323 0.0000 0.0000 0.0000 -74688.6980 0.0000 -74688.6980 -74688.6980 0.0000 -4634.7972 -4623.7153 329585.6008 -4634.7972 -4623.7153 PRESSURE: 851 -4737.5 -151.926 -145.835 -151.926 -4787.79 36.8047 -145.835 36.8047 -4410.2 GPRESSURE: 851 -4715.5 -148.206 -146.221 -143.334 -4768.54 36.3894 -139.533 44.5472 -4389.26 ENERGY: 851 2463.3436 3598.1607 5694.9461 11.9398 -87810.4196 1348.8913 0.0000 0.0000 0.0000 -74693.1381 0.0000 -74693.1381 -74693.1381 0.0000 -4645.1640 -4624.4325 329585.6008 -4645.1640 -4624.4325 PRESSURE: 852 -4798.07 -148.166 -144.186 -148.166 -4801.85 31.0679 -144.186 31.0679 -4424 GPRESSURE: 852 -4748.65 -135.959 -143.973 -136.185 -4762.15 36.9755 -134.422 43.5493 -4369.1 ENERGY: 852 2488.2481 3598.9208 5694.1540 12.4339 -87829.7516 1355.9009 0.0000 0.0000 0.0000 -74680.0940 0.0000 -74680.0940 -74680.0940 0.0000 -4674.6411 -4626.6314 329585.6008 -4674.6411 -4626.6314 LINE MINIMIZER BRACKET: DX 0.000442263 0.000884527 DU -4.44016 13.0442 DUDX -18006.4 -1700.06 31158.3 PRESSURE: 853 -4742.98 -151.472 -145.721 -151.472 -4788.7 36.2324 -145.721 36.2324 -4411.07 GPRESSURE: 853 -4718.72 -146.899 -146.053 -142.536 -4767.89 36.4444 -139.078 44.4445 -4387.2 ENERGY: 853 2464.8607 3597.9875 5694.8540 11.9755 -87812.3276 1349.5016 0.0000 0.0000 0.0000 -74693.1483 0.0000 -74693.1483 -74693.1483 0.0000 -4647.5841 -4624.6030 329585.6008 -4647.5841 -4624.6030 LINE MINIMIZER BRACKET: DX 8.84527e-05 0.000796074 DU -0.0101925 13.0544 DUDX -1700.06 1570.61 31158.3 PRESSURE: 854 -4740.41 -151.679 -145.791 -151.679 -4788.28 36.5195 -145.791 36.5195 -4410.63 GPRESSURE: 854 -4717.21 -147.503 -146.149 -142.902 -4768.21 36.4385 -139.308 44.5122 -4388.14 ENERGY: 854 2464.1271 3598.0613 5694.8966 11.9585 -87811.4358 1349.2148 0.0000 0.0000 0.0000 -74693.1774 0.0000 -74693.1774 -74693.1774 0.0000 -4646.4393 -4624.5193 329585.6008 -4646.4393 -4624.5193 LINE MINIMIZER BRACKET: DX 4.72493e-05 4.12033e-05 DU -0.0392914 0.0290989 DUDX -1700.06 46.7791 1570.61 PRESSURE: 855 -4740.11 -151.7 -145.797 -151.7 -4788.23 36.5501 -145.797 36.5501 -4410.58 GPRESSURE: 855 -4717.04 -147.57 -146.158 -142.943 -4768.24 36.436 -139.332 44.5175 -4388.25 ENERGY: 855 2464.0460 3598.0705 5694.9015 11.9566 -87811.3320 1349.1822 0.0000 0.0000 0.0000 -74693.1751 0.0000 -74693.1751 -74693.1751 0.0000 -4646.3078 -4624.5080 329585.6008 -4646.3078 -4624.5080 LINE MINIMIZER BRACKET: DX 4.72493e-06 4.12033e-05 DU -0.00230277 0.0290989 DUDX -128.009 46.7791 1570.61 PRESSURE: 856 -4740.38 -151.679 -145.79 -151.679 -4788.28 36.5224 -145.79 36.5224 -4410.62 GPRESSURE: 856 -4717.2 -147.508 -146.148 -142.905 -4768.21 36.4378 -139.31 44.5125 -4388.15 ENERGY: 856 2464.1190 3598.0622 5694.8971 11.9583 -87811.4262 1349.2115 0.0000 0.0000 0.0000 -74693.1780 0.0000 -74693.1780 -74693.1780 0.0000 -4646.4271 -4624.5191 329585.6008 -4646.4271 -4624.5191 LINE MINIMIZER BRACKET: DX 4.25244e-06 4.72493e-07 DU -0.00290281 0.000600046 DUDX -128.009 29.2961 46.7791 LINE MINIMIZER REDUCING GRADIENT FROM 28334.6 TO 28.3346 PRESSURE: 857 -4734.13 -157.782 -147.676 -157.782 -4789.56 39.6662 -147.676 39.6662 -4419.81 GPRESSURE: 857 -4712.77 -149.126 -148.795 -145.325 -4769.25 40.5882 -142.797 46.6319 -4394.51 ENERGY: 857 2464.1458 3594.5324 5694.4279 11.7370 -87820.1963 1351.4780 0.0000 0.0000 0.0000 -74703.8752 0.0000 -74703.8752 -74703.8752 0.0000 -4647.8345 -4625.5090 329585.6008 -4647.8345 -4625.5090 PRESSURE: 858 -4730.44 -163.939 -149.487 -163.939 -4793.42 42.6338 -149.487 42.6338 -4431.58 GPRESSURE: 858 -4708.84 -150.859 -151.354 -147.852 -4770.66 44.6031 -146.188 48.6142 -4401.25 ENERGY: 858 2467.8581 3592.1787 5694.0250 11.6130 -87829.2234 1354.0801 0.0000 0.0000 0.0000 -74709.4686 0.0000 -74709.4686 -74709.4686 0.0000 -4651.8116 -4626.9194 329585.6008 -4651.8116 -4626.9194 PRESSURE: 859 -4730.28 -175.849 -152.906 -175.849 -4808.42 48.2675 -152.906 48.2675 -4462.19 GPRESSURE: 859 -4701.98 -154.106 -156.235 -152.692 -4774.22 52.4144 -152.723 52.3873 -4415.27 ENERGY: 859 2486.3643 3590.9828 5693.4181 11.6609 -87847.6354 1360.3231 0.0000 0.0000 0.0000 -74704.8862 0.0000 -74704.8862 -74704.8862 0.0000 -4666.9643 -4630.4895 329585.6008 -4666.9643 -4630.4895 LDB: ============= START OF LOAD BALANCING ============== 30.8317 LDB: ============== END OF LOAD BALANCING =============== 30.8318 LDB: =============== DONE WITH MIGRATION ================ 30.8328 LINE MINIMIZER BRACKET: DX 0.000472053 0.000944106 DU -5.59342 4.58244 DUDX -17278.4 -6202.27 16035.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 860 -4729.42 -167.333 -150.462 -167.333 -4796.7 44.2692 -150.462 44.2692 -4439.22 GPRESSURE: 860 -4706.77 -151.795 -152.744 -149.24 -4771.63 46.8313 -148.045 49.7123 -4405.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 2471.5564 3591.3717 5693.8279 11.5864 -87834.3550 1355.6896 0.0000 0.0000 0.0000 -74710.3230 0.0000 -74710.3230 -74710.3230 0.0000 -4655.1128 -4627.8394 329585.6008 -4655.1128 -4627.8394 LINE MINIMIZER BRACKET: DX 0.000264815 0.000679291 DU -0.854397 5.43683 DUDX -6202.27 22.8191 16035.4 LINE MINIMIZER REDUCING GRADIENT FROM 31378.1 TO 31.3781 PRESSURE: 861 -4730.29 -163.579 -147.293 -163.579 -4790.75 48.0662 -147.293 48.0662 -4433.22 GPRESSURE: 861 -4714.54 -149.94 -148.136 -146.926 -4770.64 47.2388 -145.488 50.0347 -4403.41 ENERGY: 861 2469.2145 3588.0367 5693.4625 11.3873 -87842.2418 1358.5014 0.0000 0.0000 0.0000 -74721.6394 0.0000 -74721.6394 -74721.6394 0.0000 -4651.4191 -4629.5295 329585.6008 -4651.4191 -4629.5295 PRESSURE: 862 -4733.37 -159.731 -144.189 -159.731 -4787.52 51.6277 -144.189 51.6277 -4429.91 GPRESSURE: 862 -4722.25 -148.077 -143.568 -144.61 -4769.97 47.489 -142.957 50.206 -4402.07 ENERGY: 862 2469.9644 3585.8913 5693.1565 11.2678 -87850.2855 1361.6618 0.0000 0.0000 0.0000 -74728.3437 0.0000 -74728.3437 -74728.3437 0.0000 -4650.2680 -4631.4297 329585.6008 -4650.2680 -4631.4297 PRESSURE: 863 -4746.84 -151.362 -137.835 -151.362 -4788.44 57.9886 -137.835 57.9886 -4430.65 GPRESSURE: 863 -4738.16 -143.906 -134.245 -139.582 -4768.84 47.4766 -137.643 50.0278 -4399.73 ENERGY: 863 2480.7456 3585.1830 5692.7211 11.2710 -87866.6284 1369.0658 0.0000 0.0000 0.0000 -74727.6420 0.0000 -74727.6420 -74727.6420 0.0000 -4655.3105 -4635.5780 329585.6008 -4655.3105 -4635.5780 LINE MINIMIZER BRACKET: DX 0.000434448 0.000868896 DU -6.70425 0.701657 DUDX -20711.6 -10016.4 11489.5 PRESSURE: 864 -4738.4 -155.885 -141.269 -155.885 -4786.63 54.6689 -141.269 54.6689 -4428.97 GPRESSURE: 864 -4729.54 -146.134 -139.28 -142.269 -4769.32 47.5402 -140.535 50.1822 -4400.87 ENERGY: 864 2473.4135 3584.9687 5692.9259 11.2289 -87857.7603 1364.9050 0.0000 0.0000 0.0000 -74730.3183 0.0000 -74730.3183 -74730.3183 0.0000 -4651.3343 -4633.2432 329585.6008 -4651.3343 -4633.2432 LINE MINIMIZER BRACKET: DX 0.000402036 0.000466861 DU -1.97466 2.67631 DUDX -10016.4 -86.9823 11489.5 PRESSURE: 865 -4739.13 -155.429 -140.915 -155.429 -4786.72 55.0049 -140.915 55.0049 -4429.04 GPRESSURE: 865 -4730.41 -145.903 -138.768 -141.99 -4769.31 47.5331 -140.238 50.1667 -4400.77 ENERGY: 865 2473.9858 3584.9279 5692.9024 11.2288 -87858.6632 1365.3018 0.0000 0.0000 0.0000 -74730.3164 0.0000 -74730.3164 -74730.3164 0.0000 -4651.6291 -4633.4950 329585.6008 -4651.6291 -4633.4950 LINE MINIMIZER BRACKET: DX 0.000402036 4.66861e-05 DU -1.97466 0.00189855 DUDX -10016.4 -86.9823 1068.34 PRESSURE: 866 -4738.65 -155.726 -141.146 -155.726 -4786.66 54.7845 -141.146 54.7845 -4429 GPRESSURE: 866 -4729.84 -146.051 -139.104 -142.17 -4769.32 47.5389 -140.433 50.178 -4400.84 ENERGY: 866 2473.6045 3584.9533 5692.9179 11.2288 -87858.0728 1365.0397 0.0000 0.0000 0.0000 -74730.3288 0.0000 -74730.3288 -74730.3288 0.0000 -4651.4375 -4633.3345 329585.6008 -4651.4375 -4633.3345 LINE MINIMIZER BRACKET: DX 1.59064e-05 3.07797e-05 DU -0.0104623 0.0123608 DUDX -86.9823 306.531 1068.34 PRESSURE: 867 -4738.6 -155.744 -141.171 -155.744 -4786.66 54.7656 -141.171 54.7656 -4429 GPRESSURE: 867 -4729.79 -146.056 -139.137 -142.179 -4769.32 47.5384 -140.453 50.1779 -4400.85 ENERGY: 867 2473.5739 3584.9556 5692.9191 11.2288 -87858.0218 1365.0182 0.0000 0.0000 0.0000 -74730.3262 0.0000 -74730.3262 -74730.3262 0.0000 -4651.4192 -4633.3181 329585.6008 -4651.4192 -4633.3181 LINE MINIMIZER BRACKET: DX 2.52823e-06 3.07797e-05 DU -0.00261161 0.0123608 DUDX 243.975 306.531 1068.34 PRESSURE: 868 -4738.65 -155.726 -141.146 -155.726 -4786.66 54.7845 -141.146 54.7845 -4429 GPRESSURE: 868 -4729.84 -146.051 -139.104 -142.17 -4769.32 47.5389 -140.433 50.178 -4400.84 ENERGY: 868 2473.6045 3584.9533 5692.9179 11.2288 -87858.0728 1365.0397 0.0000 0.0000 0.0000 -74730.3288 0.0000 -74730.3288 -74730.3288 0.0000 -4651.4375 -4633.3345 329585.6008 -4651.4375 -4633.3345 LINE MINIMIZER REDUCING GRADIENT FROM 29788.9 TO 29.7889 PRESSURE: 869 -4730.37 -154.244 -147.391 -154.244 -4778.02 53.9314 -147.391 53.9314 -4416.52 GPRESSURE: 869 -4722.88 -146.128 -142.093 -143.565 -4767.1 48.2006 -142.083 50.793 -4391.27 ENERGY: 869 2470.1262 3583.9684 5692.4240 11.0896 -87865.2541 1366.5523 0.0000 0.0000 0.0000 -74741.0936 0.0000 -74741.0936 -74741.0936 0.0000 -4641.6355 -4627.0811 329585.6008 -4641.6355 -4627.0811 PRESSURE: 870 -4724.45 -152.848 -153.554 -152.848 -4771.7 53.1253 -153.554 53.1253 -4406.55 GPRESSURE: 870 -4716.18 -146.361 -145.012 -145.129 -4764.94 48.965 -143.652 51.5193 -4382 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 2469.6973 3583.9930 5691.9768 11.0062 -87872.5550 1368.3843 0.0000 0.0000 0.0000 -74747.4975 0.0000 -74747.4975 -74747.4975 0.0000 -4634.2325 -4621.0413 329585.6008 -4634.2325 -4621.0413 PRESSURE: 871 -4719.21 -149.937 -165.458 -149.937 -4766.49 51.2364 -165.458 51.2364 -4394.19 GPRESSURE: 871 -4703.1 -146.907 -150.437 -148.375 -4761.24 50.4028 -146.357 52.8646 -4364.46 ENERGY: 871 2477.9753 3587.0676 5691.2222 11.0034 -87887.5424 1373.0368 0.0000 0.0000 0.0000 -74747.2372 0.0000 -74747.2372 -74747.2372 0.0000 -4626.6280 -4609.5970 329585.6008 -4626.6280 -4609.5970 LINE MINIMIZER BRACKET: DX 0.00043601 0.000872019 DU -6.40388 0.26028 DUDX -19773 -9754.49 10317.9 PRESSURE: 872 -4720.76 -151.434 -159.386 -151.434 -4767.97 52.3086 -159.386 52.3086 -4399.27 GPRESSURE: 872 -4709.74 -146.591 -147.695 -146.663 -4763.07 49.7355 -145.022 52.2388 -4373.31 ENERGY: 872 2472.1926 3584.9811 5691.5874 10.9777 -87879.7511 1370.4742 0.0000 0.0000 0.0000 -74749.5380 0.0000 -74749.5380 -74749.5380 0.0000 -4629.3332 -4615.3744 329585.6008 -4629.3332 -4615.3744 LINE MINIMIZER BRACKET: DX 0.000423064 0.000448955 DU -2.04056 2.30084 DUDX -9754.49 -24.5702 10317.9 LINE MINIMIZER REDUCING GRADIENT FROM 36466.1 TO 36.4661 PRESSURE: 873 -4731.43 -153.71 -154.032 -153.71 -4767.3 50.1849 -154.032 50.1849 -4410.96 GPRESSURE: 873 -4719.27 -148.083 -144.107 -149.219 -4765.41 49.3332 -139.635 52.3389 -4388.88 ENERGY: 873 2468.9174 3585.9774 5690.8786 10.9299 -87890.7570 1373.2313 0.0000 0.0000 0.0000 -74760.8223 0.0000 -74760.8223 -74760.8223 0.0000 -4636.5620 -4624.5200 329585.6008 -4636.5620 -4624.5200 PRESSURE: 874 -4745.1 -155.797 -148.553 -155.797 -4769.47 48.0321 -148.553 48.0321 -4425.58 GPRESSURE: 874 -4729.28 -149.489 -140.423 -151.686 -4767.94 48.9841 -134.131 52.4918 -4404.74 ENERGY: 874 2469.7515 3588.2257 5690.2347 10.9802 -87901.9002 1376.3835 0.0000 0.0000 0.0000 -74766.3247 0.0000 -74766.3247 -74766.3247 0.0000 -4646.7193 -4633.9886 329585.6008 -4646.7193 -4633.9886 PRESSURE: 875 -4781.57 -159.647 -137.416 -159.647 -4782.09 43.5899 -137.416 43.5899 -4463.28 GPRESSURE: 875 -4750.84 -152.273 -132.942 -156.57 -4773.29 48.3928 -122.931 52.888 -4437.05 ENERGY: 875 2483.8079 3596.4879 5689.1432 11.3945 -87924.4846 1383.9260 0.0000 0.0000 0.0000 -74759.7250 0.0000 -74759.7250 -74759.7250 0.0000 -4675.6454 -4653.7264 329585.6008 -4675.6454 -4653.7264 LINE MINIMIZER BRACKET: DX 0.000388244 0.000776487 DU -5.50235 6.59968 DUDX -21620.7 -6689.11 23478.1 PRESSURE: 876 -4752.06 -156.716 -146.178 -156.716 -4771.19 47.0579 -146.178 47.0579 -4432.84 GPRESSURE: 876 -4733.83 -150.138 -138.843 -152.799 -4768.96 48.8287 -131.742 52.5564 -4411.72 ENERGY: 876 2471.4258 3589.6136 5689.9717 11.0347 -87906.7759 1377.9004 0.0000 0.0000 0.0000 -74766.8297 0.0000 -74766.8297 -74766.8297 0.0000 -4652.0307 -4638.1714 329585.6008 -4652.0307 -4638.1714 LINE MINIMIZER BRACKET: DX 0.000170985 0.000605502 DU -0.505 7.10468 DUDX -6689.11 -82.9718 23478.1 PRESSURE: 877 -4754.7 -157 -145.311 -157 -4771.95 46.7261 -145.311 46.7261 -4435.57 GPRESSURE: 877 -4735.5 -150.33 -138.258 -153.16 -4769.36 48.7901 -130.871 52.5974 -4414.23 ENERGY: 877 2472.2108 3590.1634 5689.8817 11.0589 -87908.5314 1378.4568 0.0000 0.0000 0.0000 -74766.7599 0.0000 -74766.7599 -74766.7599 0.0000 -4654.0734 -4639.6944 329585.6008 -4654.0734 -4639.6944 LINE MINIMIZER BRACKET: DX 0.000170985 6.05502e-05 DU -0.505 0.0697696 DUDX -6689.11 -82.9718 2261.49 PRESSURE: 878 -4752.31 -156.745 -146.094 -156.745 -4771.27 47.0292 -146.094 47.0292 -4433.12 GPRESSURE: 878 -4733.98 -150.158 -138.788 -152.836 -4769.01 48.8289 -131.658 52.5656 -4411.98 ENERGY: 878 2471.4998 3589.6672 5689.9626 11.0370 -87906.9530 1377.9556 0.0000 0.0000 0.0000 -74766.8308 0.0000 -74766.8308 -74766.8308 0.0000 -4652.2337 -4638.3259 329585.6008 -4652.2337 -4638.3259 LINE MINIMIZER BRACKET: DX 6.05502e-06 5.44952e-05 DU -0.00113689 0.0709065 DUDX -82.9718 151.347 2261.49 PRESSURE: 879 -4752.25 -156.739 -146.113 -156.739 -4771.25 47.0373 -146.113 47.0373 -4433.06 GPRESSURE: 879 -4733.95 -150.154 -138.801 -152.829 -4769 48.8303 -131.678 52.5655 -4411.92 ENERGY: 879 2471.4832 3589.6552 5689.9647 11.0365 -87906.9124 1377.9433 0.0000 0.0000 0.0000 -74766.8296 0.0000 -74766.8296 -74766.8296 0.0000 -4652.1871 -4638.2901 329585.6008 -4652.1871 -4638.2901 LDB: ============= START OF LOAD BALANCING ============== 31.0234 LDB: Largest compute 410 load 0.020951 is 12.7% of average load 0.164626 LDB: Average compute 0.005452 is 3.3% of average load 0.164626 LDB: TIME 31.0256 LOAD: AVG 0.164626 MAX 0.179783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3592.23 MB LDB: TIME 31.027 LOAD: AVG 0.164626 MAX 0.179783 PROXIES: TOTAL 1134 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3592.23 MB LDB: TIME 31.0292 LOAD: AVG 0.164626 MAX 0.173658 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3592.23 MB LDB: ============== END OF LOAD BALANCING =============== 31.0309 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31.0348 LINE MINIMIZER BRACKET: DX 1.35121e-06 5.44952e-05 DU -0.00122611 0.0709065 DUDX 99.0272 151.347 2261.49 PRESSURE: 880 -4752.31 -156.745 -146.094 -156.745 -4771.27 47.0292 -146.094 47.0292 -4433.12 GPRESSURE: 880 -4733.98 -150.158 -138.788 -152.836 -4769.01 48.8289 -131.658 52.5656 -4411.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 2471.4998 3589.6672 5689.9626 11.0370 -87906.9530 1377.9556 0.0000 0.0000 0.0000 -74766.8308 0.0000 -74766.8308 -74766.8308 0.0000 -4652.2337 -4638.3259 329585.6008 -4652.2337 -4638.3259 LINE MINIMIZER REDUCING GRADIENT FROM 31057.4 TO 31.0574 PRESSURE: 881 -4746.24 -154.69 -146.372 -154.69 -4779.14 49.1008 -146.372 49.1008 -4424.91 GPRESSURE: 881 -4729.3 -147.459 -143.348 -150.362 -4776.47 48.5256 -135.159 53.7983 -4411.43 ENERGY: 881 2469.8065 3590.7732 5689.3498 11.1215 -87917.8058 1379.6868 0.0000 0.0000 0.0000 -74777.0680 0.0000 -74777.0680 -74777.0680 0.0000 -4650.0955 -4639.0691 329585.6008 -4650.0955 -4639.0691 PRESSURE: 882 -4742.83 -152.588 -146.568 -152.588 -4789.6 50.997 -146.568 50.997 -4419.37 GPRESSURE: 882 -4725.07 -144.8 -147.851 -147.926 -4784.18 48.1321 -138.604 54.9314 -4411.27 ENERGY: 882 2471.7603 3593.0025 5688.8050 11.2843 -87928.8509 1381.7424 0.0000 0.0000 0.0000 -74782.2564 0.0000 -74782.2564 -74782.2564 0.0000 -4650.6012 -4640.1743 329585.6008 -4650.6012 -4640.1743 PRESSURE: 883 -4743.25 -148.533 -146.663 -148.533 -4818.15 54.4156 -146.663 54.4156 -4416.25 GPRESSURE: 883 -4717.26 -139.882 -156.639 -143.454 -4800.1 47.2218 -145.317 57.0454 -4412.08 ENERGY: 883 2486.5832 3600.8281 5687.9209 11.8388 -87951.2683 1386.8633 0.0000 0.0000 0.0000 -74777.2340 0.0000 -74777.2340 -74777.2340 0.0000 -4659.2161 -4643.1452 329585.6008 -4659.2161 -4643.1452 LINE MINIMIZER BRACKET: DX 0.000414197 0.000828393 DU -5.18844 5.02237 DUDX -18689.4 -6324.85 18423.8 PRESSURE: 884 -4741.93 -151.558 -146.564 -151.558 -4795.89 51.9219 -146.564 51.9219 -4417.61 GPRESSURE: 884 -4722.91 -143.517 -150.055 -146.76 -4788.14 47.9169 -140.275 55.4922 -4411.38 ENERGY: 884 2474.1620 3594.5737 5688.5532 11.3971 -87934.5086 1382.9199 0.0000 0.0000 0.0000 -74782.9028 0.0000 -74782.9028 -74782.9028 0.0000 -4651.8105 -4640.8099 329585.6008 -4651.8105 -4640.8099 LINE MINIMIZER BRACKET: DX 0.00021148 0.000616914 DU -0.646386 5.66876 DUDX -6324.85 -10.6402 18423.8 LINE MINIMIZER REDUCING GRADIENT FROM 25462.7 TO 25.4627 PRESSURE: 885 -4744.62 -150.055 -147.363 -150.055 -4796.16 52.1606 -147.363 52.1606 -4411.28 GPRESSURE: 885 -4730.37 -143.266 -151.494 -147.4 -4788.07 47.1506 -141.515 53.8814 -4408.63 ENERGY: 885 2470.0208 3596.2437 5688.2196 11.4202 -87942.6743 1384.2369 0.0000 0.0000 0.0000 -74792.5330 0.0000 -74792.5330 -74792.5330 0.0000 -4650.6861 -4642.3546 329585.6008 -4650.6861 -4642.3546 PRESSURE: 886 -4749.27 -148.467 -148.137 -148.467 -4798.2 52.1955 -148.137 52.1955 -4406.87 GPRESSURE: 886 -4738.03 -142.993 -152.894 -148.03 -4787.98 46.2836 -142.726 52.1597 -4406.05 ENERGY: 886 2468.2151 3598.7459 5687.9252 11.4929 -87950.9069 1385.8104 0.0000 0.0000 0.0000 -74798.7174 0.0000 -74798.7174 -74798.7174 0.0000 -4651.4482 -4644.0177 329585.6008 -4651.4482 -4644.0177 PRESSURE: 887 -4764.4 -144.95 -148.87 -144.95 -4808.23 51.9309 -148.87 51.9309 -4403.84 GPRESSURE: 887 -4753.92 -142.316 -154.876 -149.213 -4788.3 44.5519 -144.33 48.6769 -4401.45 ENERGY: 887 2471.6214 3606.2485 5687.4542 11.7899 -87967.7587 1389.7538 0.0000 0.0000 0.0000 -74800.8908 0.0000 -74800.8908 -74800.8908 0.0000 -4658.8240 -4647.8913 329585.6008 -4658.8240 -4647.8913 PRESSURE: 888 -4817.81 -137.11 -149.233 -137.11 -4851.3 49.5966 -149.233 49.5966 -4420.66 GPRESSURE: 888 -4787.71 -140.888 -157.714 -151.69 -4790.26 40.5795 -146.524 41.0864 -4394.16 ENERGY: 888 2506.6559 3631.2715 5686.9800 13.0110 -88002.8283 1401.0470 0.0000 0.0000 0.0000 -74763.8630 0.0000 -74763.8630 -74763.8630 0.0000 -4696.5865 -4657.3778 329585.6008 -4696.5865 -4657.3778 LINE MINIMIZER BRACKET: DX 0.00088983 0.00177966 DU -2.17344 37.0278 DUDX -10130.2 5304.43 36621.9 PRESSURE: 889 -4758.36 -146.223 -148.662 -146.223 -4803.88 52.0792 -148.662 52.0792 -4403.97 GPRESSURE: 889 -4748.41 -142.59 -154.238 -148.84 -4788.09 45.1544 -143.821 49.8875 -4402.9 ENERGY: 889 2469.4006 3603.3047 5687.5978 11.6652 -87961.9162 1388.2817 0.0000 0.0000 0.0000 -74801.6662 0.0000 -74801.6662 -74801.6662 0.0000 -4655.4048 -4646.4676 329585.6008 -4655.4048 -4646.4676 LINE MINIMIZER BRACKET: DX 0.000585192 0.000304638 DU -2.94878 0.775335 DUDX -10130.2 6.669 5304.43 LINE MINIMIZER REDUCING GRADIENT FROM 35393.9 TO 35.3939 PRESSURE: 890 -4747.73 -142.834 -150.723 -142.834 -4806.77 53.6643 -150.723 53.6643 -4419.38 GPRESSURE: 890 -4742.69 -142.346 -154.89 -147.324 -4787.89 54.1215 -143.483 53.8499 -4418.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 2465.3412 3606.2016 5686.7838 11.5199 -87980.8410 1392.7082 0.0000 0.0000 0.0000 -74818.2864 0.0000 -74818.2864 -74818.2864 0.0000 -4657.9609 -4649.7093 329585.6008 -4657.9609 -4649.7093 PRESSURE: 891 -4747.99 -139.095 -152.672 -139.095 -4819.61 55.0928 -152.672 55.0928 -4444.87 GPRESSURE: 891 -4738.3 -141.981 -155.432 -145.705 -4788.13 63.3401 -143.083 58.021 -4435.17 ENERGY: 891 2475.1707 3612.9634 5686.1681 11.6778 -88000.3563 1398.6431 0.0000 0.0000 0.0000 -74815.7330 0.0000 -74815.7330 -74815.7330 0.0000 -4670.8222 -4653.8667 329585.6008 -4670.8222 -4653.8667 LINE MINIMIZER BRACKET: DX 0.000735883 0.000735883 DU -16.6202 2.55334 DUDX -35393.9 -9420.87 16752.7 PRESSURE: 892 -4746.52 -141.487 -151.424 -141.487 -4810.27 54.1678 -151.424 54.1678 -4427.43 GPRESSURE: 892 -4740.9 -142.209 -155.076 -146.723 -4787.89 57.4229 -143.322 55.3111 -4424.4 ENERGY: 892 2467.3203 3608.2240 5686.5357 11.5422 -87987.8497 1394.6969 0.0000 0.0000 0.0000 -74819.5305 0.0000 -74819.5305 -74819.5305 0.0000 -4661.4069 -4651.0643 329585.6008 -4661.4069 -4651.0643 LINE MINIMIZER BRACKET: DX 0.000268903 0.00046698 DU -1.24409 3.79743 DUDX -9420.87 116.251 16752.7 PRESSURE: 893 -4746.53 -141.626 -151.353 -141.626 -4809.87 54.1234 -151.353 54.1234 -4426.54 GPRESSURE: 893 -4741.02 -142.227 -155.055 -146.786 -4787.9 57.096 -143.335 55.169 -4423.79 ENERGY: 893 2467.0389 3607.9986 5686.5593 11.5381 -87987.1270 1394.4889 0.0000 0.0000 0.0000 -74819.5032 0.0000 -74819.5032 -74819.5032 0.0000 -4660.9791 -4650.9022 329585.6008 -4660.9791 -4650.9022 LINE MINIMIZER BRACKET: DX 2.68903e-05 0.00046698 DU -0.0272635 3.79743 DUDX -838.821 116.251 16752.7 PRESSURE: 894 -4746.52 -141.493 -151.422 -141.493 -4810.23 54.1669 -151.422 54.1669 -4427.34 GPRESSURE: 894 -4740.91 -142.204 -155.079 -146.722 -4787.89 57.3932 -143.328 55.3004 -4424.34 ENERGY: 894 2467.2914 3608.2012 5686.5381 11.5418 -87987.7782 1394.6760 0.0000 0.0000 0.0000 -74819.5297 0.0000 -74819.5297 -74819.5297 0.0000 -4661.3645 -4651.0488 329585.6008 -4661.3645 -4651.0488 LINE MINIMIZER BRACKET: DX 2.68903e-06 0.00046698 DU -0.000730889 3.79743 DUDX 20.7602 116.251 16752.7 PRESSURE: 895 -4746.52 -141.487 -151.424 -141.487 -4810.27 54.1677 -151.424 54.1677 -4427.43 GPRESSURE: 895 -4740.9 -142.209 -155.076 -146.723 -4787.89 57.4229 -143.322 55.3111 -4424.4 ENERGY: 895 2467.3203 3608.2240 5686.5357 11.5422 -87987.8497 1394.6969 0.0000 0.0000 0.0000 -74819.5305 0.0000 -74819.5305 -74819.5305 0.0000 -4661.4069 -4651.0643 329585.6008 -4661.4069 -4651.0643 LINE MINIMIZER REDUCING GRADIENT FROM 35831.4 TO 35.8314 PRESSURE: 896 -4753.11 -146.394 -150.366 -146.394 -4814.24 52.3592 -150.366 52.3592 -4420.84 GPRESSURE: 896 -4749.96 -147.269 -153.149 -150.06 -4794.62 59.2229 -141.263 55.146 -4420.76 ENERGY: 896 2466.6699 3606.5669 5686.0116 11.4156 -87998.4962 1397.5155 0.0000 0.0000 0.0000 -74830.3166 0.0000 -74830.3166 -74830.3166 0.0000 -4662.7301 -4655.1126 329585.6008 -4662.7301 -4655.1126 PRESSURE: 897 -4762.45 -151.356 -149.136 -151.356 -4820.91 50.4354 -149.136 50.4354 -4416.9 GPRESSURE: 897 -4759.32 -152.493 -151.078 -153.547 -4801.56 60.9964 -139.072 54.9441 -4417.42 ENERGY: 897 2469.2465 3605.9217 5685.5376 11.3696 -88009.3473 1400.7226 0.0000 0.0000 0.0000 -74836.5494 0.0000 -74836.5494 -74836.5494 0.0000 -4666.7532 -4659.4340 329585.6008 -4666.7532 -4659.4340 PRESSURE: 898 -4788.92 -161.346 -145.986 -161.346 -4841.5 46.4033 -145.986 46.4033 -4416.77 GPRESSURE: 898 -4778.52 -163.335 -146.376 -160.897 -4815.18 64.6456 -134.099 54.6136 -4411.46 ENERGY: 898 2484.1083 3607.6581 5684.7391 11.5122 -88031.2811 1408.3625 0.0000 0.0000 0.0000 -74834.9009 0.0000 -74834.9009 -74834.9009 0.0000 -4682.3971 -4668.3856 329585.6008 -4682.3971 -4668.3856 LINE MINIMIZER BRACKET: DX 0.000363981 0.000727963 DU -6.23274 1.64847 DUDX -23178.5 -10484.8 15066.3 PRESSURE: 899 -4771.97 -155.401 -148.004 -155.401 -4828.2 48.7983 -148.004 48.7983 -4415.63 GPRESSURE: 899 -4767.04 -156.833 -149.29 -156.455 -4807.19 62.4716 -137.174 54.7845 -4414.89 ENERGY: 899 2473.7879 3606.1477 5685.1852 11.3909 -88018.3016 1403.6616 0.0000 0.0000 0.0000 -74838.1284 0.0000 -74838.1284 -74838.1284 0.0000 -4671.9314 -4663.0400 329585.6008 -4671.9314 -4663.0400 LINE MINIMIZER BRACKET: DX 0.000299332 0.000428631 DU -1.57898 3.22745 DUDX -10484.8 -7.84975 15066.3 LINE MINIMIZER REDUCING GRADIENT FROM 31319.4 TO 31.3194 PRESSURE: 900 -4761.5 -153.671 -146.185 -153.671 -4816.13 46.6741 -146.185 46.6741 -4413.63 GPRESSURE: 900 -4756.91 -155.486 -149.976 -153.867 -4800.88 58.9652 -138.185 50.6003 -4410.12 TIMING: 900 CPU: 9.34246, 0.00984384/step Wall: 9.34245, 0.00984384/step, 0.00847664 hours remaining, 3592.230469 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 2471.5065 3603.8037 5684.7577 11.2517 -88024.8574 1405.2553 0.0000 0.0000 0.0000 -74848.2825 0.0000 -74848.2825 -74848.2825 0.0000 -4663.7521 -4655.9723 329585.6008 -4663.7521 -4655.9723 PRESSURE: 901 -4753.18 -151.777 -144.25 -151.777 -4806.45 44.3241 -144.25 44.3241 -4414 GPRESSURE: 901 -4746.77 -154.046 -150.596 -151.204 -4794.78 55.3201 -139.134 46.2765 -4405.62 ENERGY: 901 2471.8013 3602.3031 5684.3752 11.1548 -88031.5659 1407.1847 0.0000 0.0000 0.0000 -74854.7469 0.0000 -74854.7469 -74854.7469 0.0000 -4657.8775 -4649.0551 329585.6008 -4657.8775 -4649.0551 PRESSURE: 902 -4742.91 -147.836 -139.984 -147.836 -4793.2 39.1536 -139.984 39.1536 -4421.53 GPRESSURE: 902 -4726.35 -151.26 -151.573 -145.985 -4782.16 47.8664 -140.784 37.3949 -4397.09 ENERGY: 902 2480.1066 3601.8333 5683.7457 11.0867 -88045.0526 1412.0966 0.0000 0.0000 0.0000 -74856.1836 0.0000 -74856.1836 -74856.1836 0.0000 -4652.5463 -4635.1974 329585.6008 -4652.5463 -4635.1974 PRESSURE: 903 -4748.61 -139.303 -129.597 -139.303 -4793.13 27.0276 -129.597 27.0276 -4464.94 GPRESSURE: 903 -4685.5 -145.938 -152.247 -135.878 -4757.17 32.3179 -142.858 18.9022 -4383.09 ENERGY: 903 2527.5986 3611.0354 5683.0297 11.4468 -88073.7297 1426.5066 0.0000 0.0000 0.0000 -74814.1126 0.0000 -74814.1126 -74814.1126 0.0000 -4668.8933 -4608.5901 329585.6008 -4668.8933 -4608.5901 LINE MINIMIZER BRACKET: DX 0.000766587 0.00153317 DU -1.43675 42.071 DUDX -11822.4 7769.52 47495.5 PRESSURE: 904 -4745.93 -149.448 -141.775 -149.448 -4797.42 41.3896 -141.775 41.3896 -4417.34 GPRESSURE: 904 -4734.51 -152.368 -151.231 -148.073 -4787.18 50.975 -140.167 41.0858 -4400.38 ENERGY: 904 2475.5242 3601.6165 5683.9775 11.0941 -88039.5205 1409.9448 0.0000 0.0000 0.0000 -74857.3635 0.0000 -74857.3635 -74857.3635 0.0000 -4653.5651 -4640.6894 329585.6008 -4653.5651 -4640.6894 LINE MINIMIZER BRACKET: DX 0.000457785 0.000308802 DU -2.61664 1.17989 DUDX -11822.4 -137.417 7769.52 PRESSURE: 905 -4745.58 -149.292 -141.592 -149.292 -4796.94 41.1511 -141.592 41.1511 -4417.71 GPRESSURE: 905 -4733.71 -152.261 -151.261 -147.866 -4786.68 50.6473 -140.224 40.6997 -4400.06 ENERGY: 905 2475.9073 3601.6135 5683.9530 11.0921 -88040.0800 1410.1493 0.0000 0.0000 0.0000 -74857.3648 0.0000 -74857.3648 -74857.3648 0.0000 -4653.4094 -4640.1488 329585.6008 -4653.4094 -4640.1488 LINE MINIMIZER BRACKET: DX 3.08802e-05 0.000277922 DU -0.0012948 1.18119 DUDX -137.417 652.319 7769.52 PRESSURE: 906 -4745.75 -149.368 -141.682 -149.368 -4797.15 41.2665 -141.682 41.2665 -4417.52 GPRESSURE: 906 -4734.09 -152.315 -151.251 -147.966 -4786.9 50.8044 -140.201 40.8835 -4400.2 ENERGY: 906 2475.7252 3601.6142 5683.9645 11.0930 -88039.8114 1410.0529 0.0000 0.0000 0.0000 -74857.3615 0.0000 -74857.3615 -74857.3615 0.0000 -4653.4740 -4640.3963 329585.6008 -4653.4740 -4640.3963 LINE MINIMIZER BRACKET: DX 1.45076e-05 0.000277922 DU -0.00325602 1.18119 DUDX 281.342 652.319 7769.52 PRESSURE: 907 -4745.58 -149.292 -141.592 -149.292 -4796.94 41.1511 -141.592 41.1511 -4417.71 GPRESSURE: 907 -4733.71 -152.261 -151.261 -147.866 -4786.68 50.6473 -140.224 40.6997 -4400.06 ENERGY: 907 2475.9073 3601.6135 5683.9530 11.0921 -88040.0801 1410.1493 0.0000 0.0000 0.0000 -74857.3648 0.0000 -74857.3648 -74857.3648 0.0000 -4653.4094 -4640.1488 329585.6008 -4653.4094 -4640.1488 LINE MINIMIZER REDUCING GRADIENT FROM 25906 TO 25.906 PRESSURE: 908 -4736.93 -157.249 -143.932 -157.249 -4783.54 42.0085 -143.932 42.0085 -4416.2 GPRESSURE: 908 -4732.54 -160.032 -149.932 -155.665 -4780.62 49.6139 -142.312 39.5188 -4401.28 ENERGY: 908 2472.2392 3595.7014 5683.0277 11.0175 -88048.9819 1414.8997 0.0000 0.0000 0.0000 -74872.0964 0.0000 -74872.0964 -74872.0964 0.0000 -4645.5545 -4638.1469 329585.6008 -4645.5545 -4638.1469 PRESSURE: 909 -4736.25 -165.293 -146.104 -165.293 -4777.64 42.769 -146.104 42.769 -4422.23 GPRESSURE: 909 -4732.26 -168.076 -148.412 -163.733 -4774.88 48.6572 -144.259 38.3643 -4403.22 ENERGY: 909 2477.3944 3592.6881 5682.2592 11.2859 -88058.2923 1420.7269 0.0000 0.0000 0.0000 -74873.9378 0.0000 -74873.9378 -74873.9378 0.0000 -4645.3719 -4636.7867 329585.6008 -4645.3719 -4636.7867 PRESSURE: 910 -4758.4 -181.445 -150.33 -181.445 -4787.65 43.9786 -150.33 43.9786 -4455.88 GPRESSURE: 910 -4733.75 -184.698 -145.162 -180.459 -4763.61 46.9617 -148.124 36.1189 -4408.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 2514.3939 3595.3653 5681.1992 12.8832 -88077.7456 1435.9114 0.0000 0.0000 0.0000 -74837.9926 0.0000 -74837.9926 -74837.9926 0.0000 -4667.3133 -4635.1967 329585.6008 -4667.3133 -4635.1967 LINE MINIMIZER BRACKET: DX 0.000814244 0.00162849 DU -1.84144 35.9452 DUDX -10096.1 5854.96 38357.6 PRESSURE: 911 -4735.59 -162.403 -145.32 -162.403 -4778.88 42.5521 -145.32 42.5521 -4419.22 GPRESSURE: 911 -4732.27 -165.165 -148.962 -160.814 -4776.9 49.0432 -143.555 38.8226 -4402.47 ENERGY: 911 2474.5151 3593.4407 5682.5182 11.1490 -88054.8909 1418.4966 0.0000 0.0000 0.0000 -74874.7713 0.0000 -74874.7713 -74874.7713 0.0000 -4644.5615 -4637.2145 329585.6008 -4644.5615 -4637.2145 LINE MINIMIZER BRACKET: DX 0.000520561 0.000293684 DU -2.67488 0.83344 DUDX -10096.1 82.3484 5854.96 PRESSURE: 912 -4735.59 -161.903 -145.18 -161.903 -4779.21 42.4813 -145.18 42.4813 -4418.78 GPRESSURE: 912 -4732.3 -164.664 -149.059 -160.309 -4777.27 49.0805 -143.427 38.8743 -4402.34 ENERGY: 912 2474.1250 3593.6135 5682.5663 11.1295 -88054.2981 1418.1166 0.0000 0.0000 0.0000 -74874.7473 0.0000 -74874.7473 -74874.7473 0.0000 -4644.5267 -4637.3037 329585.6008 -4644.5267 -4637.3037 LINE MINIMIZER BRACKET: DX 5.20561e-05 0.000293684 DU -0.0239311 0.83344 DUDX -938.555 82.3484 5854.96 PRESSURE: 913 -4735.59 -162.354 -145.311 -162.354 -4778.92 42.5461 -145.311 42.5461 -4419.18 GPRESSURE: 913 -4732.28 -165.117 -148.976 -160.764 -4776.94 49.0487 -143.547 38.8283 -4402.46 ENERGY: 913 2474.4745 3593.4574 5682.5230 11.1470 -88054.8341 1418.4584 0.0000 0.0000 0.0000 -74874.7738 0.0000 -74874.7738 -74874.7738 0.0000 -4644.5596 -4637.2264 329585.6008 -4644.5596 -4637.2264 LINE MINIMIZER BRACKET: DX 4.68505e-05 5.20561e-06 DU -0.026443 0.00251188 DUDX -938.555 -19.7624 82.3484 LINE MINIMIZER REDUCING GRADIENT FROM 31623.6 TO 31.6236 PRESSURE: 914 -4737.72 -160.975 -153.362 -160.975 -4773.15 40.2267 -153.362 40.2267 -4398.67 GPRESSURE: 914 -4739.49 -163.558 -150.875 -156.377 -4766.88 46.8451 -148.397 38.6598 -4383.25 ENERGY: 914 2476.5230 3587.8840 5681.4526 11.3550 -88067.9277 1422.4623 0.0000 0.0000 0.0000 -74888.2507 0.0000 -74888.2507 -74888.2507 0.0000 -4636.5148 -4629.8712 329585.6008 -4636.5148 -4629.8712 PRESSURE: 915 -4750.23 -160.132 -160.799 -160.132 -4775.96 37.8389 -160.799 37.8389 -4387.6 GPRESSURE: 915 -4748.58 -162.691 -152.199 -152.677 -4757.24 44.8815 -152.726 38.681 -4365.43 ENERGY: 915 2492.4060 3586.4535 5680.5486 11.7550 -88081.4653 1427.7362 0.0000 0.0000 0.0000 -74882.5661 0.0000 -74882.5661 -74882.5661 0.0000 -4637.9309 -4623.7472 329585.6008 -4637.9309 -4623.7472 LINE MINIMIZER BRACKET: DX 0.000728777 0.000728777 DU -13.4769 5.6846 DUDX -31623.6 -5393.1 20992.1 PRESSURE: 916 -4739.49 -160.749 -154.892 -160.749 -4772.94 39.7009 -154.892 39.7009 -4395.66 GPRESSURE: 916 -4741.25 -163.319 -151.154 -155.56 -4764.78 46.3805 -149.285 38.6046 -4379.51 ENERGY: 916 2478.6424 3587.2554 5681.2543 11.4215 -88070.6525 1423.4345 0.0000 0.0000 0.0000 -74888.6444 0.0000 -74888.6444 -74888.6444 0.0000 -4636.0298 -4628.5136 329585.6008 -4636.0298 -4628.5136 LINE MINIMIZER BRACKET: DX 0.000148953 0.000579824 DU -0.393755 6.07835 DUDX -5393.1 -15.1543 20992.1 LINE MINIMIZER REDUCING GRADIENT FROM 27255.5 TO 27.2555 PRESSURE: 917 -4738.85 -161.133 -152.423 -161.133 -4776.22 40.0622 -152.423 40.0622 -4404.61 GPRESSURE: 917 -4738.78 -163.836 -149.252 -154.229 -4765.3 46.5292 -147.884 39.8953 -4383.04 ENERGY: 917 2478.7866 3585.9625 5680.8999 11.3792 -88079.1454 1424.6078 0.0000 0.0000 0.0000 -74897.5093 0.0000 -74897.5093 -74897.5093 0.0000 -4639.8932 -4629.0426 329585.6008 -4639.8932 -4629.0426 PRESSURE: 918 -4740.4 -161.543 -149.966 -161.543 -4781.51 40.5 -149.966 40.5 -4415.6 GPRESSURE: 918 -4736.6 -164.429 -147.373 -152.97 -4765.97 46.7869 -146.494 41.2844 -4386.8 ENERGY: 918 2481.3348 3585.4101 5680.5855 11.3646 -88087.8061 1426.0368 0.0000 0.0000 0.0000 -74903.0743 0.0000 -74903.0743 -74903.0743 0.0000 -4645.8398 -4629.7937 329585.6008 -4645.8398 -4629.7937 PRESSURE: 919 -4749.73 -162.511 -144.804 -162.511 -4797.57 41.131 -144.804 41.131 -4443.43 GPRESSURE: 919 -4732.7 -165.875 -143.387 -150.702 -4767.25 47.1645 -143.465 43.875 -4394.76 ENERGY: 919 2493.6486 3586.5242 5680.0765 11.4185 -88105.3061 1429.6896 0.0000 0.0000 0.0000 -74903.9487 0.0000 -74903.9487 -74903.9487 0.0000 -4663.5792 -4631.5704 329585.6008 -4663.5792 -4631.5704 PRESSURE: 920 -4793.48 -164.992 -134.182 -164.992 -4851.91 42.3117 -134.182 42.3117 -4521.53 GPRESSURE: 920 -4726.79 -169.66 -135.169 -147.019 -4769.86 48.2547 -137.099 49.2307 -4411.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 2547.2729 3597.6218 5679.5312 11.8631 -88141.0570 1440.3928 0.0000 0.0000 0.0000 -74864.3751 0.0000 -74864.3751 -74864.3751 0.0000 -4722.3080 -4636.0202 329585.6008 -4722.3080 -4636.0202 LINE MINIMIZER BRACKET: DX 0.000775483 0.00155097 DU -0.87438 39.5735 DUDX -9815.12 7715.52 43223.7 PRESSURE: 921 -4744.65 -162.083 -147.099 -162.083 -4789.65 40.8782 -147.099 40.8782 -4430.38 GPRESSURE: 921 -4734.33 -165.226 -145.166 -151.665 -4766.69 47.0045 -144.83 42.7545 -4391.27 ENERGY: 921 2487.0925 3585.6745 5680.2790 11.3813 -88097.6503 1427.9633 0.0000 0.0000 0.0000 -74905.2598 0.0000 -74905.2598 -74905.2598 0.0000 -4654.8931 -4630.7646 329585.6008 -4654.8931 -4630.7646 LINE MINIMIZER BRACKET: DX 0.000437181 0.000338303 DU -2.1855 1.31112 DUDX -9815.12 54.3189 7715.52 PRESSURE: 922 -4744.11 -162.014 -147.383 -162.014 -4788.7 40.8358 -147.383 40.8358 -4428.78 GPRESSURE: 922 -4734.55 -165.13 -145.383 -151.778 -4766.59 46.9758 -144.995 42.6022 -4390.81 ENERGY: 922 2486.3790 3585.6058 5680.3074 11.3780 -88096.6517 1427.7553 0.0000 0.0000 0.0000 -74905.2263 0.0000 -74905.2263 -74905.2263 0.0000 -4653.8639 -4630.6492 329585.6008 -4653.8639 -4630.6492 LINE MINIMIZER BRACKET: DX 4.37181e-05 0.000338303 DU -0.0335249 1.31112 DUDX -934.048 54.3189 7715.52 PRESSURE: 923 -4744.59 -162.08 -147.136 -162.08 -4789.55 40.881 -147.136 40.881 -4430.21 GPRESSURE: 923 -4734.35 -165.219 -145.197 -151.679 -4766.68 47.0091 -144.856 42.7463 -4391.21 ENERGY: 923 2487.0197 3585.6672 5680.2818 11.3809 -88097.5459 1427.9423 0.0000 0.0000 0.0000 -74905.2539 0.0000 -74905.2539 -74905.2539 0.0000 -4654.7837 -4630.7480 329585.6008 -4654.7837 -4630.7480 LINE MINIMIZER BRACKET: DX 4.37181e-06 0.000338303 DU -0.00591559 1.31112 DUDX -44.5552 54.3189 7715.52 PRESSURE: 924 -4744.64 -162.084 -147.103 -162.084 -4789.64 40.8817 -147.103 40.8817 -4430.36 GPRESSURE: 924 -4734.34 -165.226 -145.171 -151.667 -4766.68 47.0081 -144.834 42.7567 -4391.26 ENERGY: 924 2487.0852 3585.6738 5680.2793 11.3813 -88097.6372 1427.9612 0.0000 0.0000 0.0000 -74905.2566 0.0000 -74905.2566 -74905.2566 0.0000 -4654.8790 -4630.7599 329585.6008 -4654.8790 -4630.7599 LINE MINIMIZER BRACKET: DX 4.37181e-07 0.000338303 DU -0.00317637 1.31112 DUDX 44.42 54.3189 7715.52 PRESSURE: 925 -4744.65 -162.083 -147.099 -162.083 -4789.65 40.8782 -147.099 40.8782 -4430.38 GPRESSURE: 925 -4734.33 -165.226 -145.166 -151.665 -4766.69 47.0045 -144.83 42.7545 -4391.27 ENERGY: 925 2487.0925 3585.6745 5680.2790 11.3813 -88097.6503 1427.9633 0.0000 0.0000 0.0000 -74905.2598 0.0000 -74905.2598 -74905.2598 0.0000 -4654.8931 -4630.7646 329585.6008 -4654.8931 -4630.7646 LINE MINIMIZER REDUCING GRADIENT FROM 28887 TO 28.887 PRESSURE: 926 -4762.94 -164.316 -144.094 -164.316 -4792.71 37.3743 -144.094 37.3743 -4442.19 GPRESSURE: 926 -4740.73 -168.497 -143.294 -154.508 -4768.52 43.3237 -144.104 39.7768 -4404.35 ENERGY: 926 2483.8736 3585.8809 5679.9300 11.2904 -88112.7795 1431.2640 0.0000 0.0000 0.0000 -74920.5406 0.0000 -74920.5406 -74920.5406 0.0000 -4665.9450 -4637.8662 329585.6008 -4665.9450 -4637.8662 PRESSURE: 927 -4789.75 -166.516 -141.082 -166.516 -4803.68 33.7562 -141.082 33.7562 -4461.96 GPRESSURE: 927 -4747.86 -171.923 -141.407 -157.478 -4770.5 39.8092 -143.352 36.9243 -4418.01 ENERGY: 927 2488.5616 3589.0150 5679.7461 11.3940 -88128.3275 1435.6486 0.0000 0.0000 0.0000 -74923.9621 0.0000 -74923.9621 -74923.9621 0.0000 -4685.1297 -4645.4592 329585.6008 -4685.1297 -4645.4592 PRESSURE: 928 -4868.34 -170.815 -134.866 -170.815 -4848.39 26.1407 -134.866 26.1407 -4525 GPRESSURE: 928 -4763.59 -179.044 -137.403 -163.672 -4773.96 33.2689 -141.62 31.551 -4446.64 ENERGY: 928 2521.7917 3604.0753 5679.8656 12.1850 -88160.2967 1447.9253 0.0000 0.0000 0.0000 -74894.4539 0.0000 -74894.4539 -74894.4539 0.0000 -4747.2439 -4661.3969 329585.6008 -4747.2439 -4661.3969 LINE MINIMIZER BRACKET: DX 0.000736493 0.00147299 DU -3.42143 29.5082 DUDX -12746.4 3493.44 36470.8 PRESSURE: 929 -4783.23 -166.039 -141.716 -166.039 -4800.65 34.4968 -141.716 34.4968 -4457.01 GPRESSURE: 929 -4746.22 -171.169 -141.801 -156.824 -4770.06 40.5008 -143.504 37.4806 -4415 ENERGY: 929 2486.8883 3588.0956 5679.7718 11.3554 -88124.9291 1434.6133 0.0000 0.0000 0.0000 -74924.2048 0.0000 -74924.2048 -74924.2048 0.0000 -4680.2987 -4643.7607 329585.6008 -4680.2987 -4643.7607 LINE MINIMIZER BRACKET: DX 0.000578433 0.000158059 DU -3.6642 0.242765 DUDX -12746.4 -2.63304 3493.44 LINE MINIMIZER REDUCING GRADIENT FROM 31674.6 TO 31.6746 PRESSURE: 930 -4787.19 -161.833 -146.219 -161.833 -4803.43 39.8224 -146.219 39.8224 -4423.51 GPRESSURE: 930 -4751.29 -168.306 -142.309 -151.515 -4774.85 46.0731 -146.098 44.3067 -4400.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 2481.1233 3590.4708 5679.2442 11.1840 -88137.5181 1437.7387 0.0000 0.0000 0.0000 -74937.7571 0.0000 -74937.7571 -74937.7571 0.0000 -4671.3748 -4642.2313 329585.6008 -4671.3748 -4642.2313 PRESSURE: 931 -4800.89 -157.666 -150.503 -157.666 -4814.65 45.1997 -150.503 45.1997 -4399.33 GPRESSURE: 931 -4757.54 -165.548 -142.687 -146.306 -4779.58 52.1037 -148.597 51.5698 -4387.16 ENERGY: 931 2487.9093 3596.2375 5678.8658 11.1522 -88150.3720 1442.0361 0.0000 0.0000 0.0000 -74934.1712 0.0000 -74934.1712 -74934.1712 0.0000 -4671.6231 -4641.4255 329585.6008 -4671.6231 -4641.4255 LINE MINIMIZER BRACKET: DX 0.000695256 0.000695256 DU -13.5522 3.58585 DUDX -31674.6 -7275.59 17200.6 PRESSURE: 932 -4790.2 -160.558 -147.487 -160.558 -4805.89 41.3557 -147.487 41.3557 -4415.46 GPRESSURE: 932 -4753.01 -167.438 -142.425 -149.934 -4776.3 47.756 -146.831 46.352 -4396.52 ENERGY: 932 2481.8096 3591.8072 5679.1181 11.1608 -88141.2664 1438.8719 0.0000 0.0000 0.0000 -74938.4988 0.0000 -74938.4988 -74938.4988 0.0000 -4670.5180 -4641.9425 329585.6008 -4670.5180 -4641.9425 LINE MINIMIZER BRACKET: DX 0.000203423 0.000491833 DU -0.741744 4.3276 DUDX -7275.59 -124.176 17200.6 PRESSURE: 933 -4791.12 -160.25 -147.784 -160.25 -4806.63 41.7305 -147.784 41.7305 -4413.67 GPRESSURE: 933 -4753.5 -167.231 -142.444 -149.551 -4776.68 48.1717 -147.002 46.8581 -4395.59 ENERGY: 933 2482.1368 3592.1739 5679.0895 11.1569 -88142.2145 1439.1611 0.0000 0.0000 0.0000 -74938.4962 0.0000 -74938.4962 -74938.4962 0.0000 -4670.4737 -4641.9253 329585.6008 -4670.4737 -4641.9253 LINE MINIMIZER BRACKET: DX 0.000203423 4.91833e-05 DU -0.741744 0.00260699 DUDX -7275.59 -124.176 1606.03 PRESSURE: 934 -4790.52 -160.426 -147.584 -160.426 -4806.15 41.5003 -147.584 41.5003 -4414.83 GPRESSURE: 934 -4753.19 -167.341 -142.424 -149.777 -4776.44 47.9141 -146.884 46.5432 -4396.2 ENERGY: 934 2481.9171 3591.9338 5679.1080 11.1594 -88141.6031 1438.9726 0.0000 0.0000 0.0000 -74938.5123 0.0000 -74938.5123 -74938.5123 0.0000 -4670.5027 -4641.9416 329585.6008 -4670.5027 -4641.9416 LINE MINIMIZER BRACKET: DX 1.72348e-05 3.19485e-05 DU -0.0134684 0.0160754 DUDX -124.176 482.181 1606.03 PRESSURE: 935 -4790.45 -160.45 -147.563 -160.45 -4806.1 41.4731 -147.563 41.4731 -4414.95 GPRESSURE: 935 -4753.15 -167.359 -142.422 -149.805 -4776.41 47.8847 -146.872 46.5074 -4396.25 ENERGY: 935 2481.8960 3591.9095 5679.1099 11.1596 -88141.5351 1438.9533 0.0000 0.0000 0.0000 -74938.5068 0.0000 -74938.5068 -74938.5068 0.0000 -4670.5008 -4641.9373 329585.6008 -4670.5008 -4641.9373 LINE MINIMIZER BRACKET: DX 3.28822e-06 3.19485e-05 DU -0.00550127 0.0160754 DUDX 366.46 482.181 1606.03 PRESSURE: 936 -4790.52 -160.426 -147.584 -160.426 -4806.15 41.5003 -147.584 41.5003 -4414.83 GPRESSURE: 936 -4753.19 -167.341 -142.424 -149.777 -4776.44 47.9141 -146.884 46.5432 -4396.2 ENERGY: 936 2481.9171 3591.9338 5679.1080 11.1594 -88141.6032 1438.9726 0.0000 0.0000 0.0000 -74938.5123 0.0000 -74938.5123 -74938.5123 0.0000 -4670.5027 -4641.9416 329585.6008 -4670.5027 -4641.9416 LINE MINIMIZER REDUCING GRADIENT FROM 24731.4 TO 24.7314 PRESSURE: 937 -4789.45 -159.233 -143.788 -159.233 -4797.11 42.1261 -143.788 42.1261 -4415.82 GPRESSURE: 937 -4759.57 -166.383 -137.935 -147.582 -4770.59 48.8684 -143.593 48.7812 -4403.06 ENERGY: 937 2478.2321 3593.2696 5678.8398 11.0252 -88147.0438 1439.2229 0.0000 0.0000 0.0000 -74946.4543 0.0000 -74946.4543 -74946.4543 0.0000 -4667.4618 -4644.4072 329585.6008 -4667.4618 -4644.4072 PRESSURE: 938 -4790.17 -157.979 -140.074 -157.979 -4789.81 42.7071 -140.074 42.7071 -4418.62 GPRESSURE: 938 -4766.03 -165.394 -133.527 -145.362 -4764.82 49.826 -140.385 51.0357 -4410.11 ENERGY: 938 2476.6456 3595.2935 5678.6105 10.9274 -88152.5396 1439.7085 0.0000 0.0000 0.0000 -74951.3542 0.0000 -74951.3542 -74951.3542 0.0000 -4666.1990 -4646.9856 329585.6008 -4666.1990 -4646.9856 PRESSURE: 939 -4798.06 -155.286 -132.27 -155.286 -4780.5 44.0658 -132.27 44.0658 -4429.44 GPRESSURE: 939 -4780.27 -163.335 -124.332 -140.822 -4753.55 52.0845 -133.571 55.9256 -4424.56 ENERGY: 939 2479.7717 3601.4063 5678.2690 10.8430 -88163.9897 1441.4063 0.0000 0.0000 0.0000 -74952.2934 0.0000 -74952.2934 -74952.2934 0.0000 -4669.3334 -4652.7913 329585.6008 -4669.3334 -4652.7913 PRESSURE: 940 -4836.44 -149.654 -116.124 -149.654 -4782.8 47.1778 -116.124 47.1778 -4471.52 GPRESSURE: 940 -4810.78 -159.251 -105.434 -131.732 -4731.86 57.5894 -119.406 66.7783 -4454.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 2511.3026 3621.8998 5678.0532 11.1344 -88187.7129 1447.8698 0.0000 0.0000 0.0000 -74917.4531 0.0000 -74917.4531 -74917.4531 0.0000 -4696.9182 -4665.6719 329585.6008 -4696.9182 -4665.6719 LINE MINIMIZER BRACKET: DX 0.000769307 0.00153861 DU -0.939235 34.8403 DUDX -9012.84 6778.68 38698.8 PRESSURE: 941 -4793.77 -156.439 -135.648 -156.439 -4783.51 43.4943 -135.648 43.4943 -4424.02 GPRESSURE: 941 -4774.13 -164.204 -128.298 -142.747 -4758.21 51.1076 -136.531 53.8333 -4418.39 ENERGY: 941 2477.4212 3598.4801 5678.3947 10.8605 -88159.0771 1440.5668 0.0000 0.0000 0.0000 -74953.3539 0.0000 -74953.3539 -74953.3539 0.0000 -4667.1015 -4650.2418 329585.6008 -4667.1015 -4650.2418 LINE MINIMIZER BRACKET: DX 0.000443359 0.000325948 DU -1.99972 1.06049 DUDX -9012.84 77.0584 6778.68 PRESSURE: 942 -4793.31 -156.586 -136.11 -156.586 -4784.03 43.4196 -136.11 43.4196 -4423.39 GPRESSURE: 942 -4773.31 -164.314 -128.838 -142.997 -4758.85 50.9805 -136.936 53.5541 -4417.58 ENERGY: 942 2477.2181 3598.1203 5678.4139 10.8649 -88158.4228 1440.4664 0.0000 0.0000 0.0000 -74953.3392 0.0000 -74953.3392 -74953.3392 0.0000 -4666.9086 -4649.9126 329585.6008 -4666.9086 -4649.9126 LINE MINIMIZER BRACKET: DX 4.43359e-05 0.000325948 DU -0.0146526 1.06049 DUDX -833.018 77.0584 6778.68 PRESSURE: 943 -4793.73 -156.455 -135.7 -156.455 -4783.56 43.4852 -135.7 43.4852 -4423.96 GPRESSURE: 943 -4774.05 -164.217 -128.358 -142.774 -4758.27 51.0933 -136.577 53.8037 -4418.32 ENERGY: 943 2477.3996 3598.4437 5678.3966 10.8609 -88159.0124 1440.5566 0.0000 0.0000 0.0000 -74953.3550 0.0000 -74953.3550 -74953.3550 0.0000 -4667.0819 -4650.2099 329585.6008 -4667.0819 -4650.2099 LINE MINIMIZER BRACKET: DX 3.99023e-05 4.43359e-06 DU -0.0157435 0.00109083 DUDX -833.018 -14.0254 77.0584 LINE MINIMIZER REDUCING GRADIENT FROM 29110.1 TO 29.1101 PRESSURE: 944 -4782.52 -158.396 -135.596 -158.396 -4780.29 38.2806 -135.596 38.2806 -4420.13 GPRESSURE: 944 -4766.05 -164.881 -129.971 -147.149 -4759.31 47.8967 -138.752 50.1347 -4415.56 ENERGY: 944 2475.6358 3602.1822 5677.7779 10.7401 -88174.8278 1440.2285 0.0000 0.0000 0.0000 -74968.2632 0.0000 -74968.2632 -74968.2632 0.0000 -4660.9782 -4646.9720 329585.6008 -4660.9782 -4646.9720 PRESSURE: 945 -4779.48 -160.457 -135.39 -160.457 -4784.64 33.1494 -135.39 33.1494 -4423.89 GPRESSURE: 945 -4758.65 -165.867 -131.398 -151.869 -4760.43 44.8907 -140.791 46.6763 -4413.02 ENERGY: 945 2481.3655 3608.4803 5677.3041 10.7763 -88190.9794 1440.9750 0.0000 0.0000 0.0000 -74972.0782 0.0000 -74972.0782 -74972.0782 0.0000 -4662.6713 -4644.0333 329585.6008 -4662.6713 -4644.0333 PRESSURE: 946 -4797.75 -164.614 -134.635 -164.614 -4815.67 22.7821 -134.635 22.7821 -4453.52 GPRESSURE: 946 -4745.37 -168.43 -133.719 -161.931 -4762.24 39.1311 -144.45 40.0405 -4408.01 ENERGY: 946 2515.3290 3628.7768 5676.7970 11.3164 -88224.0486 1445.8859 0.0000 0.0000 0.0000 -74945.9435 0.0000 -74945.9435 -74945.9435 0.0000 -4688.9824 -4638.5385 329585.6008 -4688.9824 -4638.5385 LINE MINIMIZER BRACKET: DX 0.000699235 0.00139847 DU -3.81502 26.1347 DUDX -13294.4 2578.09 34647.8 PRESSURE: 947 -4779.44 -160.142 -135.438 -160.142 -4783.45 33.9683 -135.438 33.9683 -4422.79 GPRESSURE: 947 -4759.81 -165.714 -131.187 -151.114 -4760.27 45.3634 -140.484 47.2168 -4413.43 ENERGY: 947 2479.9417 3607.2972 5677.3703 10.7599 -88188.3790 1440.7810 0.0000 0.0000 0.0000 -74972.2289 0.0000 -74972.2289 -74972.2289 0.0000 -4661.8924 -4644.5033 329585.6008 -4661.8924 -4644.5033 LINE MINIMIZER BRACKET: DX 0.000587044 0.00011219 DU -3.96571 0.150691 DUDX -13294.4 25.104 2578.09 LINE MINIMIZER REDUCING GRADIENT FROM 30120.9 TO 30.1209 PRESSURE: 948 -4780.1 -151.775 -127.569 -151.775 -4776.92 44.77 -127.569 44.77 -4418.97 GPRESSURE: 948 -4769.01 -154.523 -126.702 -141.747 -4767.91 51.1687 -134.428 53.1755 -4416.67 ENERGY: 948 2477.3635 3608.1651 5676.5787 10.6200 -88200.9166 1442.3646 0.0000 0.0000 0.0000 -74985.8246 0.0000 -74985.8246 -74985.8246 0.0000 -4658.6664 -4651.1967 329585.6008 -4658.6664 -4651.1967 PRESSURE: 949 -4790.39 -142.313 -120.17 -142.313 -4778.68 55.5307 -120.17 55.5307 -4422.65 GPRESSURE: 949 -4779.91 -142.447 -122.637 -131.467 -4776.04 57.1688 -128.815 59.3312 -4420.01 ENERGY: 949 2484.7908 3611.6773 5675.9220 10.6137 -88213.8550 1445.0525 0.0000 0.0000 0.0000 -74985.7988 0.0000 -74985.7988 -74985.7988 0.0000 -4663.9040 -4658.6554 329585.6008 -4663.9040 -4658.6554 LINE MINIMIZER BRACKET: DX 0.000680536 0.000680536 DU -13.5957 0.0257899 DUDX -30120.9 -10102 10082.6 PRESSURE: 950 -4783.96 -147.246 -123.879 -147.246 -4776.84 50.1914 -123.879 50.1914 -4419.81 GPRESSURE: 950 -4774.16 -148.672 -124.677 -136.792 -4771.98 54.1921 -131.629 56.2729 -4418.26 TIMING: 950 CPU: 9.82126, 0.009576/step Wall: 9.82125, 0.00957598/step, 0.00811298 hours remaining, 3592.230469 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 2479.8093 3609.5832 5676.2347 10.6001 -88207.2971 1443.5623 0.0000 0.0000 0.0000 -74987.5075 0.0000 -74987.5075 -74987.5075 0.0000 -4660.2037 -4654.8025 329585.6008 -4660.2037 -4654.8025 LINE MINIMIZER BRACKET: DX 0.000338996 0.00034154 DU -1.68287 1.70866 DUDX -10102 -70.0559 10082.6 PRESSURE: 951 -4784.52 -146.766 -123.51 -146.766 -4776.92 50.7201 -123.51 50.7201 -4419.99 GPRESSURE: 951 -4774.75 -148.061 -124.476 -136.27 -4772.37 54.48 -131.348 56.5705 -4418.42 ENERGY: 951 2480.1937 3609.7625 5676.2019 10.5999 -88207.9482 1443.6984 0.0000 0.0000 0.0000 -74987.4918 0.0000 -74987.4918 -74987.4918 0.0000 -4660.4781 -4655.1809 329585.6008 -4660.4781 -4655.1809 LINE MINIMIZER BRACKET: DX 0.000338996 3.4154e-05 DU -1.68287 0.0156545 DUDX -10102 -70.0559 943.619 PRESSURE: 952 -4784.02 -147.2 -123.846 -147.2 -4776.85 50.2496 -123.846 50.2496 -4419.83 GPRESSURE: 952 -4774.23 -148.613 -124.66 -136.742 -4772.03 54.2262 -131.605 56.3081 -4418.28 ENERGY: 952 2479.8466 3609.6008 5676.2314 10.6001 -88207.3659 1443.5758 0.0000 0.0000 0.0000 -74987.5112 0.0000 -74987.5112 -74987.5112 0.0000 -4660.2345 -4654.8448 329585.6008 -4660.2345 -4654.8448 LINE MINIMIZER BRACKET: DX 3.4154e-06 3.07386e-05 DU -0.00369598 0.0193505 DUDX -70.0559 31.3077 943.619 PRESSURE: 953 -4784.02 -147.205 -123.849 -147.205 -4776.85 50.2437 -123.849 50.2437 -4419.83 GPRESSURE: 953 -4774.23 -148.618 -124.662 -136.747 -4772.02 54.2226 -131.607 56.3046 -4418.27 ENERGY: 953 2479.8429 3609.5991 5676.2317 10.6001 -88207.3599 1443.5745 0.0000 0.0000 0.0000 -74987.5117 0.0000 -74987.5117 -74987.5117 0.0000 -4660.2325 -4654.8416 329585.6008 -4660.2325 -4654.8416 LINE MINIMIZER BRACKET: DX 3.07386e-06 3.4154e-07 DU -0.00425483 0.000558848 DUDX -70.0559 21.1767 31.3077 LINE MINIMIZER REDUCING GRADIENT FROM 28691.8 TO 28.6918 PRESSURE: 954 -4771.63 -149.386 -123.303 -149.386 -4763.8 55.0048 -123.303 55.0048 -4415.4 GPRESSURE: 954 -4772.3 -150.823 -124.274 -138.95 -4768.77 54.8533 -129.915 57.0184 -4420.39 ENERGY: 954 2476.2791 3607.6906 5675.8639 10.5112 -88209.1857 1443.0344 0.0000 0.0000 0.0000 -74995.8066 0.0000 -74995.8066 -74995.8066 0.0000 -4650.2785 -4653.8225 329585.6008 -4650.2785 -4653.8225 PRESSURE: 955 -4761.28 -151.561 -122.71 -151.561 -4752.52 59.7701 -122.71 59.7701 -4412.73 GPRESSURE: 955 -4770.53 -153.061 -123.835 -141.188 -4765.47 55.5453 -128.187 57.8135 -4422.48 ENERGY: 955 2474.9230 3606.4561 5675.5381 10.4742 -88211.0067 1442.7648 0.0000 0.0000 0.0000 -75000.8505 0.0000 -75000.8505 -75000.8505 0.0000 -4642.1762 -4652.8286 329585.6008 -4642.1762 -4652.8286 PRESSURE: 956 -4747.27 -155.805 -120.726 -155.805 -4736.05 69.0026 -120.726 69.0026 -4413.38 GPRESSURE: 956 -4768.03 -157.533 -122.187 -145.657 -4759.52 56.8058 -123.975 59.3321 -4427.36 ENERGY: 956 2478.8149 3606.0077 5675.0132 10.5571 -88215.2553 1443.0586 0.0000 0.0000 0.0000 -75001.8038 0.0000 -75001.8038 -75001.8038 0.0000 -4632.2331 -4651.6371 329585.6008 -4632.2331 -4651.6371 PRESSURE: 957 -4744.3 -163.732 -115.06 -163.732 -4725.25 86.5737 -115.06 86.5737 -4436.45 GPRESSURE: 957 -4765.42 -166.285 -117.283 -154.409 -4747.82 59.1468 -114.087 62.3433 -4437.63 ENERGY: 957 2512.9318 3613.1840 5674.4738 11.3616 -88224.5783 1447.1568 0.0000 0.0000 0.0000 -74965.4703 0.0000 -74965.4703 -74965.4703 0.0000 -4635.3337 -4650.2884 329585.6008 -4635.3337 -4650.2884 LINE MINIMIZER BRACKET: DX 0.000688123 0.00137625 DU -0.95335 36.3336 DUDX -10353.4 7992.24 44846.6 PRESSURE: 958 -4752.16 -154.032 -121.674 -154.032 -4742.11 65.1724 -121.674 65.1724 -4412.19 GPRESSURE: 958 -4768.95 -155.649 -122.986 -143.773 -4761.99 56.3457 -125.862 58.7559 -4425.23 ENERGY: 958 2476.0813 3605.8695 5675.2161 10.4960 -88213.3773 1442.7956 0.0000 0.0000 0.0000 -75002.9187 0.0000 -75002.9187 -75002.9187 0.0000 -4635.4886 -4652.0578 329585.6008 -4635.4886 -4652.0578 LINE MINIMIZER BRACKET: DX 0.000394892 0.000293231 DU -2.06824 1.11489 DUDX -10353.4 171.837 7992.24 PRESSURE: 959 -4752.93 -153.787 -121.803 -153.787 -4743.03 64.634 -121.803 64.634 -4412.11 GPRESSURE: 959 -4769.07 -155.39 -123.096 -143.515 -4762.33 56.2648 -126.119 58.6596 -4424.92 ENERGY: 959 2475.8351 3605.8882 5675.2458 10.4907 -88213.1187 1442.7759 0.0000 0.0000 0.0000 -75002.8829 0.0000 -75002.8829 -75002.8829 0.0000 -4636.0225 -4652.1079 329585.6008 -4636.0225 -4652.1079 LINE MINIMIZER BRACKET: DX 3.94892e-05 0.000293231 DU -0.0358073 1.11489 DUDX -881.092 171.837 7992.24 PRESSURE: 960 -4752.23 -154.008 -121.683 -154.008 -4742.2 65.119 -121.683 65.119 -4412.18 GPRESSURE: 960 -4768.96 -155.624 -122.993 -143.748 -4762.02 56.3379 -125.883 58.7464 -4425.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 2476.0553 3605.8710 5675.2191 10.4955 -88213.3480 1442.7935 0.0000 0.0000 0.0000 -75002.9136 0.0000 -75002.9136 -75002.9136 0.0000 -4635.5368 -4652.0585 329585.6008 -4635.5368 -4652.0585 LINE MINIMIZER BRACKET: DX 3.94892e-06 0.000293231 DU -0.00510837 1.11489 DUDX 66.5178 171.837 7992.24 PRESSURE: 961 -4752.16 -154.032 -121.674 -154.032 -4742.11 65.1724 -121.674 65.1724 -4412.19 GPRESSURE: 961 -4768.95 -155.649 -122.986 -143.773 -4761.99 56.3457 -125.862 58.7559 -4425.23 ENERGY: 961 2476.0813 3605.8695 5675.2161 10.4960 -88213.3773 1442.7956 0.0000 0.0000 0.0000 -75002.9187 0.0000 -75002.9187 -75002.9187 0.0000 -4635.4886 -4652.0578 329585.6008 -4635.4886 -4652.0578 LINE MINIMIZER REDUCING GRADIENT FROM 27335.7 TO 27.3357 PRESSURE: 962 -4746.35 -144.392 -121.508 -144.392 -4750.64 61.3096 -121.508 61.3096 -4412.49 GPRESSURE: 962 -4767.41 -147.18 -119.534 -138.72 -4769.31 52.1078 -120.984 51.2799 -4421.8 ENERGY: 962 2475.3767 3600.9268 5674.5913 10.5635 -88219.3403 1442.3366 0.0000 0.0000 0.0000 -75015.5454 0.0000 -75015.5454 -75015.5454 0.0000 -4636.4925 -4652.8371 329585.6008 -4636.4925 -4652.8371 PRESSURE: 963 -4748.6 -134.583 -121.181 -134.583 -4766.53 57.4044 -121.181 57.4044 -4419.78 GPRESSURE: 963 -4766.91 -138.669 -115.958 -133.623 -4777.08 47.9622 -116.025 43.9529 -4418.56 ENERGY: 963 2483.3322 3598.9903 5674.0905 10.7777 -88225.6525 1442.9461 0.0000 0.0000 0.0000 -75015.5158 0.0000 -75015.5158 -75015.5158 0.0000 -4644.9696 -4654.1849 329585.6008 -4644.9696 -4654.1849 LINE MINIMIZER BRACKET: DX 0.000692196 0.000692196 DU -12.6267 0.0296615 DUDX -27335.7 -9055.48 9317.68 PRESSURE: 964 -4746.45 -139.535 -121.351 -139.535 -4757.51 59.3494 -121.351 59.3494 -4415.28 GPRESSURE: 964 -4767.03 -142.956 -117.755 -136.193 -4773.01 50.0147 -118.513 47.5908 -4420.2 ENERGY: 964 2478.2508 3599.5881 5674.3265 10.6522 -88222.4117 1442.5033 0.0000 0.0000 0.0000 -75017.0909 0.0000 -75017.0909 -75017.0909 0.0000 -4639.7492 -4653.4090 329585.6008 -4639.7492 -4653.4090 LINE MINIMIZER BRACKET: DX 0.000344468 0.000347728 DU -1.54545 1.57511 DUDX -9055.48 74.131 9317.68 PRESSURE: 965 -4746.34 -140.008 -121.362 -140.008 -4756.73 59.5348 -121.362 59.5348 -4414.88 GPRESSURE: 965 -4767.04 -143.363 -117.93 -136.432 -4772.62 50.2132 -118.755 47.9471 -4420.31 ENERGY: 965 2477.8668 3599.6885 5674.3516 10.6417 -88222.0809 1442.4745 0.0000 0.0000 0.0000 -75017.0578 0.0000 -75017.0578 -75017.0578 0.0000 -4639.3171 -4653.3222 329585.6008 -4639.3171 -4653.3222 LINE MINIMIZER BRACKET: DX 3.44468e-05 0.000347728 DU -0.0330991 1.57511 DUDX -840.126 74.131 9317.68 PRESSURE: 966 -4746.45 -139.585 -121.351 -139.585 -4757.44 59.3648 -121.351 59.3648 -4415.25 GPRESSURE: 966 -4767.03 -142.999 -117.772 -136.219 -4772.97 50.0312 -118.537 47.6233 -4420.22 ENERGY: 966 2478.2114 3599.5978 5674.3290 10.6511 -88222.3855 1442.5003 0.0000 0.0000 0.0000 -75017.0959 0.0000 -75017.0959 -75017.0959 0.0000 -4639.7132 -4653.4081 329585.6008 -4639.7132 -4653.4081 LINE MINIMIZER BRACKET: DX 3.10021e-05 3.44468e-06 DU -0.0381237 0.00502461 DUDX -840.126 -17.4118 74.131 LINE MINIMIZER REDUCING GRADIENT FROM 27350.5 TO 27.3505 PRESSURE: 967 -4754.61 -137.438 -120.004 -137.438 -4767.1 60.673 -120.004 60.673 -4433.49 GPRESSURE: 967 -4765.53 -140.833 -116.955 -134.229 -4774.23 52.3816 -116.731 49.6453 -4428.85 ENERGY: 967 2478.2940 3597.4854 5674.0164 10.6725 -88228.1262 1442.6124 0.0000 0.0000 0.0000 -75025.0455 0.0000 -75025.0455 -75025.0455 0.0000 -4651.7353 -4656.2044 329585.6008 -4651.7353 -4656.2044 PRESSURE: 968 -4764.89 -135.189 -118.781 -135.189 -4778.48 61.8534 -118.781 61.8534 -4453.41 GPRESSURE: 968 -4764.4 -138.572 -116.276 -132.156 -4775.53 54.6297 -115.07 51.5682 -4437.53 ENERGY: 968 2480.3668 3595.9817 5673.7351 10.7264 -88233.9745 1442.9808 0.0000 0.0000 0.0000 -75030.1837 0.0000 -75030.1837 -75030.1837 0.0000 -4665.5927 -4659.1498 329585.6008 -4665.5927 -4659.1498 PRESSURE: 969 -4791.31 -130.414 -116.406 -130.414 -4806.28 64.3655 -116.406 64.3655 -4498.26 GPRESSURE: 969 -4762.71 -133.821 -115.035 -127.772 -4778.05 59.3475 -111.927 55.6582 -4455.05 ENERGY: 969 2490.4923 3594.7987 5673.2681 10.9311 -88245.8478 1444.5111 0.0000 0.0000 0.0000 -75031.8465 0.0000 -75031.8465 -75031.8465 0.0000 -4698.6158 -4665.2707 329585.6008 -4698.6158 -4665.2707 PRESSURE: 970 -4868.13 -119.897 -111.809 -119.897 -4882.81 69.501 -111.809 69.501 -4607.88 GPRESSURE: 970 -4762.15 -123.501 -112.94 -118.17 -4783.72 69.1451 -106.241 64.2838 -4490.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 2534.7819 3599.7280 5672.7258 11.7260 -88270.7728 1450.9418 0.0000 0.0000 0.0000 -75000.8693 0.0000 -75000.8693 -75000.8693 0.0000 -4786.2727 -4678.8031 329585.6008 -4786.2727 -4678.8031 LINE MINIMIZER BRACKET: DX 0.000683736 0.00136747 DU -1.66278 30.9772 DUDX -10793.6 5859.47 39604.6 PRESSURE: 971 -4781.02 -132.145 -117.182 -132.145 -4795.62 63.4743 -117.182 63.4743 -4481.7 GPRESSURE: 971 -4763.16 -135.537 -115.404 -129.354 -4777.1 57.6692 -112.957 54.1956 -4448.89 ENERGY: 971 2486.0024 3594.9388 5673.4185 10.8440 -88241.6037 1443.8473 0.0000 0.0000 0.0000 -75032.5526 0.0000 -75032.5526 -75032.5526 0.0000 -4686.1151 -4663.0500 329585.6008 -4686.1151 -4663.0500 LINE MINIMIZER BRACKET: DX 0.00044214 0.000241596 DU -2.3689 0.706119 DUDX -10793.6 -38.3967 5859.47 PRESSURE: 972 -4782 -131.957 -117.117 -131.957 -4796.64 63.5688 -117.117 63.5688 -4483.31 GPRESSURE: 972 -4763.1 -135.35 -115.381 -129.181 -4777.19 57.8437 -112.867 54.348 -4449.5 ENERGY: 972 2486.4065 3594.9112 5673.4027 10.8520 -88242.0202 1443.9075 0.0000 0.0000 0.0000 -75032.5403 0.0000 -75032.5403 -75032.5403 0.0000 -4687.3179 -4663.2629 329585.6008 -4687.3179 -4663.2629 LINE MINIMIZER BRACKET: DX 0.00044214 2.41596e-05 DU -2.3689 0.0123438 DUDX -10793.6 -38.3967 550.784 PRESSURE: 973 -4781.13 -132.135 -117.171 -132.135 -4795.73 63.4851 -117.171 63.4851 -4481.86 GPRESSURE: 973 -4763.16 -135.528 -115.397 -129.345 -4777.11 57.6885 -112.943 54.2125 -4448.95 ENERGY: 973 2486.0424 3594.9359 5673.4169 10.8448 -88241.6469 1443.8533 0.0000 0.0000 0.0000 -75032.5536 0.0000 -75032.5536 -75032.5536 0.0000 -4686.2369 -4663.0730 329585.6008 -4686.2369 -4663.0730 LINE MINIMIZER BRACKET: DX 2.41596e-06 2.17436e-05 DU -0.0010116 0.0133554 DUDX -38.3967 20.5251 550.784 LINE MINIMIZER REDUCING GRADIENT FROM 27892.1 TO 27.8921 PRESSURE: 974 -4809.77 -137.743 -117.084 -137.743 -4815.53 62.404 -117.084 62.404 -4500.84 GPRESSURE: 974 -4772.18 -139.759 -116.645 -132.219 -4784.64 53.9541 -112.554 53.5733 -4460.9 ENERGY: 974 2487.6988 3591.0523 5672.6631 10.8049 -88253.4484 1445.2135 0.0000 0.0000 0.0000 -75046.0159 0.0000 -75046.0159 -75046.0159 0.0000 -4708.7136 -4672.5747 329585.6008 -4708.7136 -4672.5747 PRESSURE: 975 -4845.78 -143.397 -116.887 -143.397 -4842.62 61.1241 -116.887 61.1241 -4526.9 GPRESSURE: 975 -4781.34 -144.16 -117.867 -135.239 -4792.54 50.1605 -112.215 52.9187 -4473.16 ENERGY: 975 2496.1889 3589.5477 5672.0279 10.9481 -88265.7209 1447.7380 0.0000 0.0000 0.0000 -75049.2704 0.0000 -75049.2704 -75049.2704 0.0000 -4738.4346 -4682.3459 329585.6008 -4738.4346 -4682.3459 PRESSURE: 976 -4939.78 -154.596 -116.342 -154.596 -4917.8 58.362 -116.342 58.362 -4599.13 GPRESSURE: 976 -4799.89 -153.173 -120.479 -141.445 -4808.52 42.8065 -111.945 51.942 -4497.37 ENERGY: 976 2533.7917 3593.6657 5671.1152 11.7923 -88291.2507 1456.5033 0.0000 0.0000 0.0000 -75024.3824 0.0000 -75024.3824 -75024.3824 0.0000 -4818.9027 -4701.9265 329585.6008 -4818.9027 -4701.9265 LINE MINIMIZER BRACKET: DX 0.000667454 0.00133491 DU -3.25444 24.8879 DUDX -12505.8 2976.87 34392.7 PRESSURE: 977 -4838.41 -142.293 -116.923 -142.293 -4836.93 61.3779 -116.923 61.3779 -4521.38 GPRESSURE: 977 -4779.62 -143.285 -117.63 -134.626 -4791.02 50.8788 -112.264 53.0411 -4470.77 ENERGY: 977 2494.0538 3589.6503 5672.1392 10.9068 -88263.3545 1447.1676 0.0000 0.0000 0.0000 -75049.4368 0.0000 -75049.4368 -75049.4368 0.0000 -4732.2423 -4680.4699 329585.6008 -4732.2423 -4680.4699 LINE MINIMIZER BRACKET: DX 0.000540943 0.000126511 DU -3.42085 0.166406 DUDX -12505.8 32.5872 2976.87 PRESSURE: 978 -4835.32 -141.83 -116.975 -141.83 -4834.56 61.4831 -116.975 61.4831 -4519.06 GPRESSURE: 978 -4778.86 -142.921 -117.565 -134.374 -4790.35 51.1867 -112.325 53.09 -4469.72 ENERGY: 978 2493.2160 3589.7202 5672.1881 10.8912 -88262.3237 1446.9370 0.0000 0.0000 0.0000 -75049.3713 0.0000 -75049.3713 -75049.3713 0.0000 -4729.6453 -4679.6422 329585.6008 -4729.6453 -4679.6422 LINE MINIMIZER BRACKET: DX 5.40943e-05 0.000126511 DU -0.0655173 0.166406 DUDX -1224.76 32.5872 2976.87 PRESSURE: 979 -4838.1 -142.236 -116.927 -142.236 -4836.69 61.3808 -116.927 61.3808 -4521.15 GPRESSURE: 979 -4779.54 -143.238 -117.623 -134.59 -4790.95 50.9022 -112.27 53.0387 -4470.67 ENERGY: 979 2493.9680 3589.6565 5672.1440 10.9052 -88263.2511 1447.1442 0.0000 0.0000 0.0000 -75049.4331 0.0000 -75049.4331 -75049.4331 0.0000 -4731.9803 -4680.3871 329585.6008 -4731.9803 -4680.3871 LINE MINIMIZER BRACKET: DX 5.40943e-06 0.000126511 DU -0.00368727 0.166406 DUDX -93.2013 32.5872 2976.87 PRESSURE: 980 -4838.38 -142.287 -116.924 -142.287 -4836.91 61.3812 -116.924 61.3812 -4521.36 GPRESSURE: 980 -4779.61 -143.28 -117.629 -134.622 -4791.01 50.884 -112.265 53.0438 -4470.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 2494.0452 3589.6509 5672.1397 10.9066 -88263.3452 1447.1653 0.0000 0.0000 0.0000 -75049.4375 0.0000 -75049.4375 -75049.4375 0.0000 -4732.2173 -4680.4629 329585.6008 -4732.2173 -4680.4629 LINE MINIMIZER BRACKET: DX 4.86849e-06 5.40943e-07 DU -0.00441218 0.000724907 DUDX -93.2013 20.0011 32.5872 LINE MINIMIZER REDUCING GRADIENT FROM 23790.2 TO 23.7902 PRESSURE: 981 -4827.14 -137.994 -116.671 -137.994 -4835.91 54.5206 -116.671 54.5206 -4508.99 GPRESSURE: 981 -4779.24 -141.118 -116.71 -134.334 -4798.87 47.9282 -111.037 49.4388 -4469.13 ENERGY: 981 2489.3573 3587.7211 5671.5019 10.9022 -88268.8331 1447.6372 0.0000 0.0000 0.0000 -75061.7135 0.0000 -75061.7135 -75061.7135 0.0000 -4724.0171 -4682.4135 329585.6008 -4724.0171 -4682.4135 PRESSURE: 982 -4822 -133.734 -116.261 -133.734 -4841.71 47.4733 -116.261 47.4733 -4502.5 GPRESSURE: 982 -4778.88 -139.112 -115.734 -134.189 -4807.4 44.983 -109.788 45.859 -4467.53 ENERGY: 982 2491.1024 3587.7736 5670.9664 11.0541 -88274.6973 1449.0817 0.0000 0.0000 0.0000 -75064.7190 0.0000 -75064.7190 -75064.7190 0.0000 -4722.0682 -4684.6050 329585.6008 -4722.0682 -4684.6050 PRESSURE: 983 -4830.54 -125.3 -114.701 -125.3 -4871.75 32.8531 -114.701 32.8531 -4507.27 GPRESSURE: 983 -4778.74 -135.49 -113.356 -134.305 -4824.59 39.0897 -107.038 38.8166 -4464.52 ENERGY: 983 2513.9230 3593.8261 5670.2051 11.8315 -88287.3207 1455.0333 0.0000 0.0000 0.0000 -75042.5017 0.0000 -75042.5017 -75042.5017 0.0000 -4736.5229 -4689.2825 329585.6008 -4736.5229 -4689.2825 LINE MINIMIZER BRACKET: DX 0.000712127 0.00142425 DU -3.00551 22.2173 DUDX -10712.1 2407.28 28885.9 PRESSURE: 984 -4822.5 -134.531 -116.336 -134.531 -4840.23 48.7922 -116.336 48.7922 -4503.29 GPRESSURE: 984 -4778.97 -139.491 -115.905 -134.228 -4805.88 45.5421 -110.005 46.5335 -4467.87 ENERGY: 984 2490.3074 3587.6168 5671.0560 11.0149 -88273.6453 1448.7456 0.0000 0.0000 0.0000 -75064.9046 0.0000 -75064.9046 -75064.9046 0.0000 -4722.0067 -4684.2389 329585.6008 -4722.0067 -4684.2389 LINE MINIMIZER BRACKET: DX 0.000582801 0.000129327 DU -3.19109 0.185576 DUDX -10712.1 19.8426 2407.28 LINE MINIMIZER REDUCING GRADIENT FROM 28879.8 TO 28.8798 PRESSURE: 985 -4812.33 -131.325 -117.525 -131.325 -4836.6 44.5283 -117.525 44.5283 -4500.59 GPRESSURE: 985 -4781.22 -137.105 -115.748 -133.797 -4807.08 46.3838 -108.824 47.8742 -4468.81 ENERGY: 985 2485.4176 3589.3193 5670.4456 11.0400 -88284.4222 1450.9796 0.0000 0.0000 0.0000 -75077.2200 0.0000 -75077.2200 -75077.2200 0.0000 -4716.5042 -4685.7069 329585.6008 -4716.5042 -4685.7069 PRESSURE: 986 -4809.99 -128.517 -118.318 -128.517 -4840.4 40.1608 -118.318 40.1608 -4505.2 GPRESSURE: 986 -4784.04 -135.159 -115.316 -133.801 -4808.58 47.2828 -107.427 49.2948 -4470.18 ENERGY: 986 2489.0915 3593.5518 5669.9616 11.1776 -88295.5572 1454.3739 0.0000 0.0000 0.0000 -75077.4009 0.0000 -75077.4009 -75077.4009 0.0000 -4718.5310 -4687.5980 329585.6008 -4718.5310 -4687.5980 PRESSURE: 987 -4828.79 -123.277 -118.502 -123.277 -4870.48 31.1884 -118.502 31.1884 -4536.74 GPRESSURE: 987 -4791.12 -131.735 -113.436 -134.317 -4812.67 49.3465 -103.871 52.3929 -4474.46 ENERGY: 987 2522.2498 3609.6210 5669.3675 11.8015 -88319.1704 1464.8185 0.0000 0.0000 0.0000 -75041.3120 0.0000 -75041.3120 -75041.3120 0.0000 -4745.3367 -4692.7502 329585.6008 -4745.3367 -4692.7502 LINE MINIMIZER BRACKET: DX 0.000635667 0.00127133 DU -0.180882 36.0888 DUDX -9871.95 9231.88 47883.3 PRESSURE: 988 -4810.25 -129.783 -117.923 -129.783 -4837.59 42.2721 -117.923 42.2721 -4502.12 GPRESSURE: 988 -4782.71 -136.001 -115.502 -133.696 -4807.78 46.817 -108.068 48.5726 -4469.54 ENERGY: 988 2486.2388 3591.1827 5670.1807 11.0966 -88290.1486 1452.5801 0.0000 0.0000 0.0000 -75078.8697 0.0000 -75078.8697 -75078.8697 0.0000 -4716.6533 -4686.6765 329585.6008 -4716.6533 -4686.6765 LINE MINIMIZER BRACKET: DX 0.000327337 0.00030833 DU -1.64975 1.46887 DUDX -9871.95 -48.3063 9231.88 PRESSURE: 989 -4810.17 -129.669 -117.97 -129.669 -4837.81 42.0412 -117.97 42.0412 -4502.36 GPRESSURE: 989 -4782.86 -135.927 -115.491 -133.717 -4807.88 46.8439 -108.01 48.6232 -4469.61 ENERGY: 989 2486.4333 3591.3928 5670.1574 11.1035 -88290.7028 1452.7469 0.0000 0.0000 0.0000 -75078.8689 0.0000 -75078.8689 -75078.8689 0.0000 -4716.7816 -4686.7840 329585.6008 -4716.7816 -4686.7840 LINE MINIMIZER BRACKET: DX 0.000327337 3.0833e-05 DU -1.64975 0.000865649 DUDX -9871.95 -48.3063 878.271 LINE MINIMIZER REDUCING GRADIENT FROM 28999.5 TO 28.9995 PRESSURE: 990 -4806.27 -130.067 -119.303 -130.067 -4832.58 39.4881 -119.303 39.4881 -4487.91 GPRESSURE: 990 -4780.54 -134.097 -119.579 -131.814 -4803.63 44.0308 -110.091 50.4384 -4460.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 2484.7077 3595.1990 5669.4284 10.9035 -88308.1750 1456.2097 0.0000 0.0000 0.0000 -75091.7268 0.0000 -75091.7268 -75091.7268 0.0000 -4708.9182 -4681.5819 329585.6008 -4708.9182 -4681.5819 PRESSURE: 991 -4810.27 -130.535 -120.345 -130.535 -4834.83 37.0167 -120.345 37.0167 -4480.8 GPRESSURE: 991 -4778.46 -132.399 -123.528 -130.049 -4799.45 41.4181 -112.068 52.4656 -4451.61 ENERGY: 991 2490.1956 3601.1973 5668.8234 10.8156 -88325.9675 1460.8345 0.0000 0.0000 0.0000 -75094.1011 0.0000 -75094.1011 -75094.1011 0.0000 -4708.6312 -4676.5057 329585.6008 -4708.6312 -4676.5057 PRESSURE: 992 -4842.46 -131.459 -121.812 -131.459 -4862.05 32.0119 -121.812 32.0119 -4488.1 GPRESSURE: 992 -4775.37 -129.141 -131.354 -126.691 -4791.57 36.4295 -116.054 56.8286 -4433.41 ENERGY: 992 2522.9429 3619.7769 5667.9818 10.9747 -88362.6971 1473.7416 0.0000 0.0000 0.0000 -75067.2792 0.0000 -75067.2792 -75067.2792 0.0000 -4730.8669 -4666.7867 329585.6008 -4730.8669 -4666.7867 LINE MINIMIZER BRACKET: DX 0.000621338 0.00124268 DU -2.37433 26.8219 DUDX -12260.9 4568.33 38676.9 PRESSURE: 993 -4808.35 -130.432 -120.098 -130.432 -4833.5 37.7069 -120.098 37.7069 -4481.94 GPRESSURE: 993 -4778.96 -132.88 -122.473 -130.544 -4800.61 42.1345 -111.545 51.9185 -4453.98 ENERGY: 993 2487.9856 3599.3469 5668.9759 10.8285 -88321.0658 1459.4580 0.0000 0.0000 0.0000 -75094.4709 0.0000 -75094.4709 -75094.4709 0.0000 -4707.9304 -4677.8501 329585.6008 -4707.9304 -4677.8501 LINE MINIMIZER BRACKET: DX 0.000452173 0.000169165 DU -2.74419 0.369859 DUDX -12260.9 -24.2017 4568.33 LINE MINIMIZER REDUCING GRADIENT FROM 25525.6 TO 25.5256 PRESSURE: 994 -4790.07 -138.252 -111.967 -138.252 -4818.71 35.7276 -111.967 35.7276 -4463.81 GPRESSURE: 994 -4769.38 -138.953 -118.453 -136.607 -4800.43 37.6978 -106.753 49.7125 -4444.86 ENERGY: 994 2485.0999 3602.8251 5668.4188 10.7959 -88336.0719 1462.5058 0.0000 0.0000 0.0000 -75106.4264 0.0000 -75106.4264 -75106.4264 0.0000 -4690.8634 -4671.5541 329585.6008 -4690.8634 -4671.5541 PRESSURE: 995 -4778.44 -146.114 -103.704 -146.114 -4810.81 33.4038 -103.704 33.4038 -4452.19 GPRESSURE: 995 -4759.98 -145.058 -114.41 -142.695 -4800.58 33.0746 -101.958 47.2995 -4435.99 ENERGY: 995 2489.2541 3608.4989 5667.9833 10.9309 -88351.3068 1466.5106 0.0000 0.0000 0.0000 -75108.1289 0.0000 -75108.1289 -75108.1289 0.0000 -4680.4797 -4665.5177 329585.6008 -4680.4797 -4665.5177 PRESSURE: 996 -4775.46 -162.483 -86.6509 -162.483 -4815.77 27.9344 -86.6509 27.9344 -4448.64 GPRESSURE: 996 -4741.98 -157.819 -106.132 -155.386 -4802.03 23.4232 -92.2693 42.0203 -4419.19 ENERGY: 996 2518.6691 3626.4581 5667.4770 11.7053 -88382.7272 1477.5203 0.0000 0.0000 0.0000 -75080.8974 0.0000 -75080.8974 -75080.8974 0.0000 -4679.9594 -4654.3966 329585.6008 -4679.9594 -4654.3966 LINE MINIMIZER BRACKET: DX 0.000664431 0.00132886 DU -1.70246 27.2315 DUDX -10231.5 5094.85 35967.2 PRESSURE: 997 -4781.63 -143.474 -106.445 -143.474 -4812.65 34.207 -106.445 34.207 -4455.44 GPRESSURE: 997 -4763.15 -143.009 -115.736 -140.652 -4800.46 34.6301 -103.533 48.1176 -4439.02 ENERGY: 997 2487.0914 3606.3672 5668.1147 10.8674 -88346.2497 1465.0702 0.0000 0.0000 0.0000 -75108.7388 0.0000 -75108.7388 -75108.7388 0.0000 -4683.2371 -4667.5434 329585.6008 -4683.2371 -4667.5434 LINE MINIMIZER BRACKET: DX 0.000443384 0.000221047 DU -2.31238 0.609922 DUDX -10231.5 -9.90001 5094.85 LINE MINIMIZER REDUCING GRADIENT FROM 24519 TO 24.519 PRESSURE: 998 -4755.64 -137.877 -103.899 -137.877 -4786.64 32.2916 -103.899 32.2916 -4447.75 GPRESSURE: 998 -4760.63 -136.557 -109.404 -135.194 -4794.98 32.2042 -100.499 45.0503 -4441.8 ENERGY: 998 2481.0637 3607.6202 5667.6844 11.0270 -88354.9244 1467.7870 0.0000 0.0000 0.0000 -75119.7422 0.0000 -75119.7422 -75119.7422 0.0000 -4663.3459 -4665.8005 329585.6008 -4663.3459 -4665.8005 PRESSURE: 999 -4735.96 -132.044 -101.368 -132.044 -4767.46 30.1691 -101.368 30.1691 -4447.14 GPRESSURE: 999 -4758.19 -129.966 -103.147 -129.613 -4789.98 29.7729 -97.5559 41.9652 -4445.63 ENERGY: 999 2482.2242 3611.3603 5667.3732 11.2833 -88363.9706 1471.3794 0.0000 0.0000 0.0000 -75120.3501 0.0000 -75120.3501 -75120.3501 0.0000 -4650.1881 -4664.5999 329585.6008 -4650.1881 -4664.5999 PRESSURE: 1000 -4716.35 -119.888 -96.4253 -119.888 -4749.18 25.2594 -96.4253 25.2594 -4465.56 GPRESSURE: 1000 -4754.33 -116.517 -90.9474 -118.23 -4781.09 24.7911 -92.0231 35.689 -4454.85 TIMING: 1000 CPU: 10.3067, 0.00970846/step Wall: 10.3067, 0.00970848/step, 0.0080904 hours remaining, 3604.230469 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 2506.1860 3626.3051 5667.1112 12.0882 -88382.9457 1481.3203 0.0000 0.0000 0.0000 -75089.9349 0.0000 -75089.9349 -75089.9349 0.0000 -4643.6955 -4663.4239 329585.6008 -4643.6955 -4663.4239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0.00066618 0.00133236 DU -0.607887 30.4152 DUDX -8801.53 6976.22 38823.9 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 0.004 seconds, 3604.230 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.003 seconds, 3604.230 MB of memory in use PRESSURE: 1001 -4743.8 -134.65 -102.528 -134.65 -4775.1 31.0889 -102.528 31.0889 -4446.55 GPRESSURE: 1001 -4759.18 -132.896 -105.942 -132.096 -4792.13 30.8075 -98.8909 43.2836 -4443.81 ENERGY: 1001 2480.8239 3609.3998 5667.4961 11.1580 -88359.9001 1469.6810 0.0000 0.0000 0.0000 -75121.3414 0.0000 -75121.3414 -75121.3414 0.0000 -4655.1482 -4665.0373 329585.6008 -4655.1482 -4665.0373 LINE MINIMIZER BRACKET: DX 0.000371619 0.000294561 DU -1.59917 0.991287 DUDX -8801.53 -8.98866 6976.22 LINE MINIMIZER REDUCING GRADIENT FROM 24079.1 TO 24.0791 PRESSURE: 1002 -4730.6 -142.832 -103.743 -142.832 -4758.97 31.7839 -103.743 31.7839 -4425.45 GPRESSURE: 1002 -4757.16 -140.12 -104.029 -140.051 -4784.28 29.1492 -100.672 40.7419 -4435.26 ENERGY: 1002 2477.2544 3608.2933 5666.9742 11.0534 -88368.9353 1472.2661 0.0000 0.0000 0.0000 -75133.0940 0.0000 -75133.0940 -75133.0940 0.0000 -4638.3394 -4658.9011 329585.6008 -4638.3394 -4658.9011 PRESSURE: 1003 -4723.68 -151.108 -105.032 -151.108 -4748.86 32.1434 -105.032 32.1434 -4410.4 GPRESSURE: 1003 -4755.36 -147.424 -102.267 -148.126 -4776.44 27.3438 -102.623 38.0543 -4426.88 ENERGY: 1003 2479.3759 3609.3093 5666.5678 11.0204 -88378.1206 1475.7150 0.0000 0.0000 0.0000 -75136.1323 0.0000 -75136.1323 -75136.1323 0.0000 -4627.6481 -4652.8932 329585.6008 -4627.6481 -4652.8932 PRESSURE: 1004 -4728.91 -168.133 -107.461 -168.133 -4747.76 31.8284 -107.461 31.8284 -4398.57 GPRESSURE: 1004 -4752.51 -162.456 -98.8218 -164.752 -4761.85 23.2059 -106.686 32.2077 -4410.71 ENERGY: 1004 2500.7850 3617.7061 5666.0917 11.1603 -88397.4229 1485.3258 0.0000 0.0000 0.0000 -75116.3540 0.0000 -75116.3540 -75116.3540 0.0000 -4625.0800 -4641.6908 329585.6008 -4625.0800 -4641.6908 LINE MINIMIZER BRACKET: DX 0.000662684 0.00132537 DU -3.0383 19.7783 DUDX -11142.7 1849.18 28100.1 PRESSURE: 1005 -4724.28 -149.927 -104.875 -149.927 -4749.96 32.1098 -104.875 32.1098 -4412.19 GPRESSURE: 1005 -4755.6 -146.381 -102.543 -146.976 -4777.59 27.6121 -102.364 38.4437 -4428.07 ENERGY: 1005 2478.7202 3609.0327 5666.6192 11.0209 -88376.7922 1475.1651 0.0000 0.0000 0.0000 -75136.2341 0.0000 -75136.2341 -75136.2341 0.0000 -4628.8099 -4653.7505 329585.6008 -4628.8099 -4653.7505 LINE MINIMIZER BRACKET: DX 0.000567454 9.52298e-05 DU -3.14015 0.101849 DUDX -11142.7 -22.2831 1849.18 LINE MINIMIZER REDUCING GRADIENT FROM 27675.8 TO 27.6758 PRESSURE: 1006 -4738.55 -146.212 -101.066 -146.212 -4761.52 32.1693 -101.066 32.1693 -4434.04 GPRESSURE: 1006 -4752.41 -141.746 -100.58 -142.72 -4776.58 22.8734 -100.985 31.5622 -4438.89 ENERGY: 1006 2480.7462 3607.0801 5666.0591 10.8818 -88392.5738 1479.7729 0.0000 0.0000 0.0000 -75148.0337 0.0000 -75148.0337 -75148.0337 0.0000 -4644.7050 -4655.9571 329585.6008 -4644.7050 -4655.9571 PRESSURE: 1007 -4760.06 -142.598 -97.1872 -142.598 -4780.22 32.1288 -97.1872 32.1288 -4462.86 GPRESSURE: 1007 -4749.41 -137.245 -98.5985 -138.621 -4775.81 18.2177 -99.6148 24.757 -4449.85 ENERGY: 1007 2490.2213 3607.0635 5665.6106 10.8539 -88408.5805 1485.4052 0.0000 0.0000 0.0000 -75149.4261 0.0000 -75149.4261 -75149.4261 0.0000 -4667.7175 -4658.3581 329585.6008 -4667.7175 -4658.3581 PRESSURE: 1008 -4824.88 -135.738 -89.8602 -135.738 -4839.28 31.4212 -89.8602 31.4212 -4541.88 GPRESSURE: 1008 -4744.1 -128.686 -95.2632 -130.966 -4775.21 8.79041 -97.559 11.0276 -4472.65 ENERGY: 1008 2531.6573 3612.8568 5665.0408 11.1387 -88441.5971 1499.9029 0.0000 0.0000 0.0000 -75121.0005 0.0000 -75121.0005 -75121.0005 0.0000 -4735.3468 -4663.9880 329585.6008 -4735.3468 -4663.9880 LINE MINIMIZER BRACKET: DX 0.000611076 0.00122215 DU -1.39243 28.4256 DUDX -10826.1 6122.71 40477 PRESSURE: 1009 -4751.33 -143.891 -98.5725 -143.891 -4772.56 32.1727 -98.5725 32.1727 -4451.52 GPRESSURE: 1009 -4750.43 -138.857 -99.2835 -140.083 -4776.04 19.9237 -100.073 27.2453 -4445.79 ENERGY: 1009 2485.9044 3606.8451 5665.7612 10.8511 -88402.6867 1483.2319 0.0000 0.0000 0.0000 -75150.0930 0.0000 -75150.0930 -75150.0930 0.0000 -4658.4684 -4657.4195 329585.6008 -4658.4684 -4657.4195 LINE MINIMIZER BRACKET: DX 0.000388408 0.000222669 DU -2.05929 0.666854 DUDX -10826.1 -66.8271 6122.71 PRESSURE: 1010 -4752.16 -143.754 -98.4354 -143.754 -4773.27 32.1509 -98.4354 32.1509 -4452.6 GPRESSURE: 1010 -4750.32 -138.689 -99.2164 -139.929 -4776 19.7346 -100.028 26.9778 -4446.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 2486.2915 3606.8553 5665.7455 10.8507 -88403.2689 1483.4429 0.0000 0.0000 0.0000 -75150.0830 0.0000 -75150.0830 -75150.0830 0.0000 -4659.3442 -4657.5058 329585.6008 -4659.3442 -4657.5058 LINE MINIMIZER BRACKET: DX 0.000388408 2.22669e-05 DU -2.05929 0.0099911 DUDX -10826.1 -66.8271 551.455 PRESSURE: 1011 -4751.41 -143.877 -98.5576 -143.877 -4772.63 32.1746 -98.5576 32.1746 -4451.62 GPRESSURE: 1011 -4750.41 -138.84 -99.2758 -140.068 -4776.03 19.9092 -100.067 27.2232 -4445.83 ENERGY: 1011 2485.9427 3606.8460 5665.7597 10.8510 -88402.7437 1483.2529 0.0000 0.0000 0.0000 -75150.0914 0.0000 -75150.0914 -75150.0914 0.0000 -4658.5542 -4657.4266 329585.6008 -4658.5542 -4657.4266 LINE MINIMIZER BRACKET: DX 0.000388408 2.22669e-06 DU -2.05929 0.00155842 DUDX -10826.1 -66.8271 -5.01314 PRESSURE: 1012 -4751.33 -143.891 -98.5725 -143.891 -4772.56 32.1727 -98.5725 32.1727 -4451.52 GPRESSURE: 1012 -4750.43 -138.857 -99.2835 -140.083 -4776.04 19.9237 -100.073 27.2453 -4445.79 ENERGY: 1012 2485.9044 3606.8451 5665.7612 10.8511 -88402.6867 1483.2319 0.0000 0.0000 0.0000 -75150.0930 0.0000 -75150.0930 -75150.0930 0.0000 -4658.4684 -4657.4195 329585.6008 -4658.4684 -4657.4195 LINE MINIMIZER REDUCING GRADIENT FROM 22999 TO 22.999 PRESSURE: 1013 -4767.91 -145.717 -98.7595 -145.717 -4783.32 33.6773 -98.7595 33.6773 -4473.05 GPRESSURE: 1013 -4751.34 -141.393 -101.465 -143.16 -4772.83 23.0425 -101.427 26.4837 -4452.21 ENERGY: 1013 2488.6057 3603.0513 5665.2187 10.8426 -88415.7395 1486.8409 0.0000 0.0000 0.0000 -75161.1804 0.0000 -75161.1804 -75161.1804 0.0000 -4674.7612 -4658.7906 329585.6008 -4674.7612 -4658.7906 PRESSURE: 1014 -4790.54 -147.606 -98.8786 -147.606 -4800.16 35.0903 -98.8786 35.0903 -4500.19 GPRESSURE: 1014 -4752.43 -144.024 -103.592 -146.34 -4769.83 26.2541 -102.716 25.7826 -4458.42 ENERGY: 1014 2497.2499 3601.0162 5664.7642 10.9446 -88428.9188 1491.2902 0.0000 0.0000 0.0000 -75163.6537 0.0000 -75163.6537 -75163.6537 0.0000 -4696.9638 -4660.2274 329585.6008 -4696.9638 -4660.2274 PRESSURE: 1015 -4853.89 -151.325 -99.0942 -151.325 -4852.34 37.4552 -99.0942 37.4552 -4572.36 GPRESSURE: 1015 -4755.03 -149.306 -107.877 -152.734 -4764.72 32.7108 -105.35 24.3803 -4471.32 ENERGY: 1015 2532.3991 3602.2361 5664.1193 11.4789 -88456.1051 1502.8152 0.0000 0.0000 0.0000 -75143.0564 0.0000 -75143.0564 -75143.0564 0.0000 -4759.5312 -4663.6909 329585.6008 -4759.5312 -4663.6909 LINE MINIMIZER BRACKET: DX 0.000664125 0.00132825 DU -2.47331 20.5973 DUDX -10215.8 2609.27 28463.1 PRESSURE: 1016 -4785.3 -147.182 -98.8422 -147.182 -4796.13 34.7691 -98.8422 34.7691 -4494.11 GPRESSURE: 1016 -4752.11 -143.444 -103.141 -145.644 -4770.37 25.5464 -102.439 25.8819 -4457.13 ENERGY: 1016 2494.9831 3601.2915 5664.8506 10.9146 -88426.1404 1490.3037 0.0000 0.0000 0.0000 -75163.7969 0.0000 -75163.7969 -75163.7969 0.0000 -4691.8457 -4659.8669 329585.6008 -4691.8457 -4659.8669 LINE MINIMIZER BRACKET: DX 0.000527321 0.000136804 DU -2.61652 0.143202 DUDX -10215.8 -36.2105 2609.27 PRESSURE: 1017 -4785.8 -147.219 -98.8452 -147.219 -4796.51 34.7967 -98.8452 34.7967 -4494.69 GPRESSURE: 1017 -4752.14 -143.497 -103.186 -145.709 -4770.3 25.6133 -102.467 25.8679 -4457.24 ENERGY: 1017 2495.1984 3601.2606 5664.8418 10.9174 -88426.4098 1490.4007 0.0000 0.0000 0.0000 -75163.7909 0.0000 -75163.7909 -75163.7909 0.0000 -4692.3367 -4659.8926 329585.6008 -4692.3367 -4659.8926 LINE MINIMIZER BRACKET: DX 0.000527321 1.36804e-05 DU -2.61652 0.00600965 DUDX -10215.8 -36.2105 228.109 PRESSURE: 1018 -4785.35 -147.187 -98.845 -147.187 -4796.18 34.7693 -98.845 34.7693 -4494.17 GPRESSURE: 1018 -4752.11 -143.45 -103.148 -145.651 -4770.37 25.5505 -102.445 25.8783 -4457.14 ENERGY: 1018 2495.0045 3601.2883 5664.8497 10.9149 -88426.1721 1490.3134 0.0000 0.0000 0.0000 -75163.8012 0.0000 -75163.8012 -75163.8012 0.0000 -4691.9003 -4659.8750 329585.6008 -4691.9003 -4659.8750 LINE MINIMIZER BRACKET: DX 1.36804e-06 1.23124e-05 DU -0.00434644 0.0103561 DUDX -36.2105 -9.74352 228.109 LINE MINIMIZER REDUCING GRADIENT FROM 25058 TO 25.058 PRESSURE: 1019 -4791.51 -150.213 -99.4225 -150.213 -4802.92 31.203 -99.4225 31.203 -4480.33 GPRESSURE: 1019 -4758.02 -146.439 -102.68 -149.94 -4773.5 26.4639 -102.503 23.8123 -4448.71 ENERGY: 1019 2493.1021 3596.0048 5664.1580 10.9463 -88433.6885 1494.4966 0.0000 0.0000 0.0000 -75174.9807 0.0000 -75174.9807 -75174.9807 0.0000 -4691.5859 -4660.0730 329585.6008 -4691.5859 -4660.0730 PRESSURE: 1020 -4804.34 -153.323 -100.082 -153.323 -4816.11 27.3736 -100.082 27.3736 -4473.08 GPRESSURE: 1020 -4764.29 -149.582 -102.262 -154.404 -4776.9 27.2302 -102.64 21.5953 -4440.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 2497.6305 3592.4937 5663.5505 11.0407 -88441.5380 1499.5674 0.0000 0.0000 0.0000 -75177.2552 0.0000 -75177.2552 -75177.2552 0.0000 -4697.8442 -4660.6440 329585.6008 -4697.8442 -4660.6440 PRESSURE: 1021 -4849.44 -160.215 -101.685 -160.215 -4861.67 19.5861 -101.685 19.5861 -4477.62 GPRESSURE: 1021 -4777.38 -156.719 -101.693 -164.264 -4784.39 29.0215 -103.193 17.3516 -4425.4 ENERGY: 1021 2526.0173 3590.8027 5662.5899 11.4176 -88457.9067 1512.4935 0.0000 0.0000 0.0000 -75154.5857 0.0000 -75154.5857 -75154.5857 0.0000 -4729.5769 -4662.3915 329585.6008 -4729.5769 -4662.3915 LINE MINIMIZER BRACKET: DX 0.000625364 0.00125073 DU -2.27443 22.6694 DUDX -10725.5 3653.83 32662.4 PRESSURE: 1022 -4800.48 -152.58 -99.8948 -152.58 -4812.22 28.3179 -99.8948 28.3179 -4474.33 GPRESSURE: 1022 -4762.67 -148.826 -102.35 -153.311 -4776.04 27.0137 -102.584 22.1253 -4442.75 ENERGY: 1022 2495.8918 3593.2069 5663.6948 11.0111 -88439.5528 1498.2119 0.0000 0.0000 0.0000 -75177.5362 0.0000 -75177.5362 -75177.5362 0.0000 -4695.6757 -4660.4845 329585.6008 -4695.6757 -4660.4845 LINE MINIMIZER BRACKET: DX 0.000468662 0.000156702 DU -2.55552 0.281089 DUDX -10725.5 45.3675 3653.83 PRESSURE: 1023 -4799.4 -152.333 -99.8506 -152.333 -4811.16 28.6013 -99.8506 28.6013 -4474.79 GPRESSURE: 1023 -4762.18 -148.577 -102.388 -152.958 -4775.81 26.9499 -102.58 22.2848 -4443.36 ENERGY: 1023 2495.4503 3593.4419 5663.7389 11.0031 -88438.9697 1497.8176 0.0000 0.0000 0.0000 -75177.5179 0.0000 -75177.5179 -75177.5179 0.0000 -4695.1148 -4660.4479 329585.6008 -4695.1148 -4660.4479 LINE MINIMIZER BRACKET: DX 4.68662e-05 0.000156702 DU -0.0183228 0.281089 DUDX -1033.1 45.3675 3653.83 PRESSURE: 1024 -4800.36 -152.555 -99.8934 -152.555 -4812.1 28.342 -99.8934 28.342 -4474.37 GPRESSURE: 1024 -4762.61 -148.801 -102.357 -153.275 -4776.01 27.0029 -102.586 22.1369 -4442.8 ENERGY: 1024 2495.8461 3593.2300 5663.6992 11.0103 -88439.4886 1498.1723 0.0000 0.0000 0.0000 -75177.5308 0.0000 -75177.5308 -75177.5308 0.0000 -4695.6111 -4660.4740 329585.6008 -4695.6111 -4660.4740 LINE MINIMIZER BRACKET: DX 4.68662e-06 0.000156702 DU -0.00542562 0.281089 DUDX -62.4473 45.3675 3653.83 PRESSURE: 1025 -4800.47 -152.574 -99.8953 -152.574 -4812.2 28.3212 -99.8953 28.3212 -4474.33 GPRESSURE: 1025 -4762.66 -148.82 -102.351 -153.304 -4776.03 27.0135 -102.585 22.1274 -4442.75 ENERGY: 1025 2495.8872 3593.2092 5663.6952 11.0110 -88439.5467 1498.2079 0.0000 0.0000 0.0000 -75177.5361 0.0000 -75177.5361 -75177.5361 0.0000 -4695.6697 -4660.4839 329585.6008 -4695.6697 -4660.4839 LINE MINIMIZER BRACKET: DX 4.68662e-07 0.000156702 DU -0.000150813 0.281089 DUDX 34.594 45.3675 3653.83 PRESSURE: 1026 -4800.48 -152.58 -99.8948 -152.58 -4812.22 28.3179 -99.8948 28.3179 -4474.33 GPRESSURE: 1026 -4762.67 -148.826 -102.35 -153.311 -4776.04 27.0137 -102.584 22.1253 -4442.75 ENERGY: 1026 2495.8918 3593.2069 5663.6948 11.0111 -88439.5528 1498.2119 0.0000 0.0000 0.0000 -75177.5363 0.0000 -75177.5363 -75177.5363 0.0000 -4695.6757 -4660.4845 329585.6008 -4695.6757 -4660.4845 LINE MINIMIZER REDUCING GRADIENT FROM 28804.6 TO 28.8046 PRESSURE: 1027 -4791.13 -147.469 -103.39 -147.469 -4808.44 29.9659 -103.39 29.9659 -4473.48 GPRESSURE: 1027 -4754.13 -144.052 -106.124 -148.477 -4772.13 28.8816 -106.664 23.1516 -4447.73 ENERGY: 1027 2492.5051 3588.4236 5663.0316 11.0412 -88447.8395 1503.5975 0.0000 0.0000 0.0000 -75189.2406 0.0000 -75189.2406 -75189.2406 0.0000 -4691.0166 -4657.9972 329585.6008 -4691.0166 -4657.9972 PRESSURE: 1028 -4789.4 -142.621 -106.574 -142.621 -4811.85 31.6943 -106.574 31.6943 -4479.94 GPRESSURE: 1028 -4745.95 -139.509 -109.669 -143.904 -4768.34 30.9742 -110.504 24.3937 -4453.04 ENERGY: 1028 2496.1544 3585.6387 5662.4897 11.1943 -88456.3920 1510.0270 0.0000 0.0000 0.0000 -75190.8878 0.0000 -75190.8878 -75190.8878 0.0000 -4693.7308 -4655.7759 329585.6008 -4693.7308 -4655.7759 PRESSURE: 1029 -4808.27 -133.89 -112.7 -133.89 -4840.68 35.025 -112.7 35.025 -4514.88 GPRESSURE: 1029 -4730.13 -131.261 -116.72 -135.692 -4761.57 35.4403 -118.16 27.1874 -4464.68 ENERGY: 1029 2524.6509 3586.1027 5661.7770 11.8865 -88474.4594 1526.2140 0.0000 0.0000 0.0000 -75163.8283 0.0000 -75163.8283 -75163.8283 0.0000 -4721.2788 -4652.1271 329585.6008 -4721.2788 -4652.1271 LINE MINIMIZER BRACKET: DX 0.000578057 0.00115611 DU -1.64727 27.0595 DUDX -11546 5823.16 41071.6 PRESSURE: 1030 -4789.15 -144.182 -105.572 -144.182 -4809.87 31.0947 -105.572 31.0947 -4476.94 GPRESSURE: 1030 -4748.68 -140.976 -108.541 -145.374 -4769.56 30.2411 -109.275 23.9426 -4451.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 2494.1440 3586.3502 5662.6580 11.1290 -88453.4788 1507.7494 0.0000 0.0000 0.0000 -75191.4483 0.0000 -75191.4483 -75191.4483 0.0000 -4691.9859 -4656.4804 329585.6008 -4691.9859 -4656.4804 LINE MINIMIZER BRACKET: DX 0.000383995 0.000194061 DU -2.2077 0.560436 DUDX -11546 -22.3993 5823.16 LINE MINIMIZER REDUCING GRADIENT FROM 24086.8 TO 24.0868 PRESSURE: 1031 -4785.32 -146.628 -104.458 -146.628 -4805.16 36.1038 -104.458 36.1038 -4468.41 GPRESSURE: 1031 -4744.48 -143.793 -110.502 -148.439 -4766.64 34.0167 -110.267 26.7898 -4437.14 ENERGY: 1031 2493.7622 3585.6220 5662.1611 11.2017 -88468.4508 1512.9643 0.0000 0.0000 0.0000 -75202.7395 0.0000 -75202.7395 -75202.7395 0.0000 -4686.2967 -4649.4180 329585.6008 -4686.2967 -4649.4180 PRESSURE: 1032 -4787.55 -149.041 -103.239 -149.041 -4806.48 41.0424 -103.239 41.0424 -4466.11 GPRESSURE: 1032 -4740.27 -146.562 -112.395 -151.475 -4763.82 37.8707 -111.219 29.675 -4423.28 ENERGY: 1032 2498.2992 3586.7483 5661.7864 11.4251 -88483.6263 1519.0491 0.0000 0.0000 0.0000 -75206.3182 0.0000 -75206.3182 -75206.3182 0.0000 -4686.7111 -4642.4567 329585.6008 -4686.7111 -4642.4567 PRESSURE: 1033 -4810.59 -153.877 -100.145 -153.877 -4827.81 50.4684 -100.145 50.4684 -4479.94 GPRESSURE: 1033 -4732.32 -152.041 -115.645 -157.545 -4759.03 45.5275 -112.626 35.3239 -4395.85 ENERGY: 1033 2522.1870 3594.5662 5661.4090 12.3309 -88514.9337 1533.9789 0.0000 0.0000 0.0000 -75190.4616 0.0000 -75190.4616 -75190.4616 0.0000 -4706.1155 -4629.0677 329585.6008 -4706.1155 -4629.0677 LINE MINIMIZER BRACKET: DX 0.000627378 0.00125476 DU -3.57869 15.8566 DUDX -11890.5 370.667 25198.5 PRESSURE: 1034 -4787.1 -148.8 -103.389 -148.8 -4806.08 40.5318 -103.389 40.5318 -4466.08 GPRESSURE: 1034 -4740.74 -146.291 -112.233 -151.174 -4764.1 37.4611 -111.149 29.3639 -4424.68 ENERGY: 1034 2497.6239 3586.5522 5661.8183 11.3959 -88482.1178 1518.4005 0.0000 0.0000 0.0000 -75206.3269 0.0000 -75206.3269 -75206.3269 0.0000 -4686.4171 -4643.1706 329585.6008 -4686.4171 -4643.1706 LINE MINIMIZER BRACKET: DX 0.00056464 6.27378e-05 DU -3.58742 0.00872598 DUDX -11890.5 -858.863 370.667 PRESSURE: 1035 -4787.28 -148.911 -103.32 -148.911 -4806.25 40.7419 -103.32 40.7419 -4466.05 GPRESSURE: 1035 -4740.54 -146.414 -112.3 -151.31 -4763.98 37.6272 -111.175 29.4884 -4424.04 ENERGY: 1035 2497.9085 3586.6343 5661.8045 11.4083 -88482.7564 1518.6785 0.0000 0.0000 0.0000 -75206.3223 0.0000 -75206.3223 -75206.3223 0.0000 -4686.5240 -4642.8511 329585.6008 -4686.5240 -4642.8511 LINE MINIMIZER BRACKET: DX 0.00056464 2.6997e-05 DU -3.58742 0.00461544 DUDX -11890.5 -858.863 -329.754 PRESSURE: 1036 -4787.1 -148.8 -103.389 -148.8 -4806.08 40.5318 -103.389 40.5318 -4466.08 GPRESSURE: 1036 -4740.74 -146.291 -112.233 -151.174 -4764.1 37.4611 -111.149 29.3639 -4424.68 ENERGY: 1036 2497.6239 3586.5522 5661.8183 11.3959 -88482.1178 1518.4005 0.0000 0.0000 0.0000 -75206.3269 0.0000 -75206.3269 -75206.3269 0.0000 -4686.4171 -4643.1706 329585.6008 -4686.4171 -4643.1706 LINE MINIMIZER REDUCING GRADIENT FROM 21400.4 TO 21.4004 PRESSURE: 1037 -4768.93 -148.777 -103.035 -148.777 -4796.31 32.28 -103.035 32.28 -4454.47 GPRESSURE: 1037 -4733.98 -145.748 -108.828 -151.904 -4765.94 34.2409 -108.556 26.1689 -4418.02 ENERGY: 1037 2496.8761 3588.4351 5661.4064 11.3356 -88497.8885 1523.0332 0.0000 0.0000 0.0000 -75216.8022 0.0000 -75216.8022 -75216.8022 0.0000 -4673.2351 -4639.3151 329585.6008 -4673.2351 -4639.3151 PRESSURE: 1038 -4756.56 -148.753 -102.494 -148.753 -4792.02 24.1338 -102.494 24.1338 -4448.09 GPRESSURE: 1038 -4727.83 -145.149 -105.309 -152.581 -4768.03 31.1684 -105.843 23.0913 -4411.49 ENERGY: 1038 2501.1304 3592.1385 5661.0647 11.3124 -88513.9627 1528.4048 0.0000 0.0000 0.0000 -75219.9120 0.0000 -75219.9120 -75219.9120 0.0000 -4665.5582 -4635.7817 329585.6008 -4665.5582 -4635.7817 PRESSURE: 1039 -4748 -148.802 -100.789 -148.802 -4799.45 7.72044 -100.789 7.72044 -4450.77 GPRESSURE: 1039 -4716.14 -143.866 -97.8238 -153.876 -4772.52 25.0384 -99.9793 16.852 -4398.43 ENERGY: 1039 2524.6759 3605.0138 5660.5926 11.3776 -88546.5757 1541.5029 0.0000 0.0000 0.0000 -75203.4128 0.0000 -75203.4128 -75203.4128 0.0000 -4666.0714 -4629.0292 329585.6008 -4666.0714 -4629.0292 LINE MINIMIZER BRACKET: DX 0.000664977 0.00132995 DU -3.10979 16.4992 DUDX -10191.1 1067.3 23817 PRESSURE: 1040 -4757.5 -148.781 -102.578 -148.781 -4792.23 24.9626 -102.578 24.9626 -4448.49 GPRESSURE: 1040 -4728.38 -145.239 -105.689 -152.542 -4767.83 31.4881 -106.141 23.4116 -4412.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040 2500.4798 3591.6862 5661.0957 11.3130 -88512.3345 1527.8335 0.0000 0.0000 0.0000 -75219.9263 0.0000 -75219.9263 -75219.9263 0.0000 -4666.0705 -4636.1117 329585.6008 -4666.0705 -4636.1117 LINE MINIMIZER BRACKET: DX 0.000598479 6.64977e-05 DU -3.12413 0.0143409 DUDX -10191.1 -61.3193 1067.3 PRESSURE: 1041 -4757.41 -148.782 -102.56 -148.782 -4792.22 24.8823 -102.56 24.8823 -4448.45 GPRESSURE: 1041 -4728.33 -145.233 -105.638 -152.551 -4767.87 31.464 -106.1 23.3876 -4412.06 ENERGY: 1041 2500.5493 3591.7353 5661.0922 11.3129 -88512.5274 1527.8963 0.0000 0.0000 0.0000 -75219.9412 0.0000 -75219.9412 -75219.9412 0.0000 -4666.0262 -4636.0901 329585.6008 -4666.0262 -4636.0901 LINE MINIMIZER BRACKET: DX 7.36084e-06 5.91369e-05 DU -0.0149093 0.0292502 DUDX -61.3193 63.6761 1067.3 PRESSURE: 1042 -4757.41 -148.781 -102.562 -148.781 -4792.22 24.8877 -102.562 24.8877 -4448.44 GPRESSURE: 1042 -4728.33 -145.233 -105.643 -152.549 -4767.87 31.4639 -106.104 23.3873 -4412.06 ENERGY: 1042 2500.5424 3591.7304 5661.0926 11.3129 -88512.5015 1527.8901 0.0000 0.0000 0.0000 -75219.9332 0.0000 -75219.9332 -75219.9332 0.0000 -4666.0228 -4636.0843 329585.6008 -4666.0228 -4636.0843 LINE MINIMIZER BRACKET: DX 7.36084e-07 5.91369e-05 DU -0.00808319 0.0292502 DUDX 51.2042 63.6761 1067.3 PRESSURE: 1043 -4757.41 -148.782 -102.56 -148.782 -4792.22 24.8823 -102.56 24.8823 -4448.45 GPRESSURE: 1043 -4728.33 -145.233 -105.638 -152.551 -4767.87 31.464 -106.1 23.3876 -4412.06 ENERGY: 1043 2500.5493 3591.7353 5661.0922 11.3129 -88512.5274 1527.8963 0.0000 0.0000 0.0000 -75219.9412 0.0000 -75219.9412 -75219.9412 0.0000 -4666.0262 -4636.0901 329585.6008 -4666.0262 -4636.0901 LINE MINIMIZER REDUCING GRADIENT FROM 25529.7 TO 25.5297 PRESSURE: 1044 -4728.61 -156.866 -109.224 -156.866 -4767.14 24.3653 -109.224 24.3653 -4439.93 GPRESSURE: 1044 -4719.57 -153.4 -108.919 -161.424 -4759.39 34.4447 -108.404 25.4739 -4417.56 ENERGY: 1044 2496.1410 3595.5850 5660.6037 11.0805 -88527.4553 1534.0747 0.0000 0.0000 0.0000 -75229.9703 0.0000 -75229.9703 -75229.9703 0.0000 -4645.2286 -4632.1733 329585.6008 -4645.2286 -4632.1733 PRESSURE: 1045 -4706.97 -165.098 -115.623 -165.098 -4748.29 23.8298 -115.623 23.8298 -4437.69 GPRESSURE: 1045 -4711.68 -161.69 -112.003 -170.416 -4750.81 37.5592 -110.513 27.6635 -4423.07 ENERGY: 1045 2498.8851 3601.4388 5660.2089 10.9466 -88542.6218 1541.3124 0.0000 0.0000 0.0000 -75229.8300 0.0000 -75229.8300 -75229.8300 0.0000 -4630.9821 -4628.5188 329585.6008 -4630.9821 -4628.5188 LINE MINIMIZER BRACKET: DX 0.000588897 0.000588897 DU -10.0291 0.140378 DUDX -25529.7 -8417.32 8850.02 PRESSURE: 1046 -4717.25 -160.919 -112.377 -160.919 -4757.15 24.1733 -112.377 24.1733 -4437.99 GPRESSURE: 1046 -4715.68 -157.485 -110.45 -165.853 -4755.18 36.0095 -109.467 26.5908 -4420.17 ENERGY: 1046 2496.5813 3598.1808 5660.4000 11.0030 -88534.7774 1537.4562 0.0000 0.0000 0.0000 -75231.1560 0.0000 -75231.1560 -75231.1560 0.0000 -4637.4619 -4630.3434 329585.6008 -4637.4619 -4630.3434 LINE MINIMIZER BRACKET: DX 0.000286339 0.000302557 DU -1.18568 1.32606 DUDX -8417.32 -45.1071 8850.02 PRESSURE: 1047 -4716.16 -161.348 -112.707 -161.348 -4756.21 24.163 -112.707 24.163 -4437.89 GPRESSURE: 1047 -4715.3 -157.917 -110.612 -166.318 -4754.76 36.187 -109.576 26.7211 -4420.46 ENERGY: 1047 2496.7266 3598.4828 5660.3798 10.9962 -88535.5714 1537.8285 0.0000 0.0000 0.0000 -75231.1575 0.0000 -75231.1575 -75231.1575 0.0000 -4636.7515 -4630.1743 329585.6008 -4636.7515 -4630.1743 LINE MINIMIZER BRACKET: DX 3.02557e-05 0.000272302 DU -0.00150497 1.32757 DUDX -45.1071 842.082 8850.02 PRESSURE: 1048 -4716.66 -161.139 -112.544 -161.139 -4756.63 24.1708 -112.544 24.1708 -4437.93 GPRESSURE: 1048 -4715.47 -157.706 -110.528 -166.09 -4754.95 36.1053 -109.518 26.6624 -4420.32 ENERGY: 1048 2496.6556 3598.3396 5660.3893 10.9994 -88535.1888 1537.6524 0.0000 0.0000 0.0000 -75231.1525 0.0000 -75231.1525 -75231.1525 0.0000 -4637.0757 -4630.2452 329585.6008 -4637.0757 -4630.2452 LINE MINIMIZER BRACKET: DX 1.42841e-05 0.000272302 DU -0.00504633 1.32757 DUDX 423.195 842.082 8850.02 PRESSURE: 1049 -4716.16 -161.348 -112.707 -161.348 -4756.21 24.163 -112.707 24.163 -4437.89 GPRESSURE: 1049 -4715.3 -157.917 -110.612 -166.318 -4754.76 36.1871 -109.576 26.7211 -4420.46 ENERGY: 1049 2496.7266 3598.4828 5660.3798 10.9962 -88535.5714 1537.8285 0.0000 0.0000 0.0000 -75231.1575 0.0000 -75231.1575 -75231.1575 0.0000 -4636.7515 -4630.1743 329585.6008 -4636.7515 -4630.1743 LINE MINIMIZER REDUCING GRADIENT FROM 24267.9 TO 24.2679 PRESSURE: 1050 -4705.33 -159.233 -113.964 -159.233 -4748.94 24.5182 -113.964 24.5182 -4425.24 GPRESSURE: 1050 -4715.1 -155.429 -111.809 -164.471 -4753.83 35.2519 -108.983 24.5935 -4415.47 TIMING: 1050 CPU: 10.7871, 0.00960902/step Wall: 10.7871, 0.009609/step, 0.00787404 hours remaining, 3604.230469 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 2493.1717 3599.7109 5659.9790 10.8896 -88542.4475 1541.3099 0.0000 0.0000 0.0000 -75237.3863 0.0000 -75237.3863 -75237.3863 0.0000 -4626.5024 -4628.1322 329585.6008 -4626.5024 -4628.1322 PRESSURE: 1051 -4696.17 -157.187 -115.148 -157.187 -4743.28 24.8538 -115.148 24.8538 -4414.05 GPRESSURE: 1051 -4715.01 -152.986 -112.937 -162.67 -4752.9 34.3281 -108.336 22.4794 -4410.38 ENERGY: 1051 2490.9166 3601.3271 5659.6081 10.8166 -88549.4023 1545.0478 0.0000 0.0000 0.0000 -75241.6860 0.0000 -75241.6860 -75241.6860 0.0000 -4617.8330 -4626.0952 329585.6008 -4617.8330 -4626.0952 PRESSURE: 1052 -4682.35 -153.08 -117.022 -153.08 -4736.83 25.5253 -117.022 25.5253 -4396.25 GPRESSURE: 1052 -4714.58 -148.053 -114.734 -159.014 -4751.2 32.5644 -106.551 18.3338 -4400.01 ENERGY: 1052 2490.3142 3605.7255 5658.9565 10.7704 -88563.5036 1553.3293 0.0000 0.0000 0.0000 -75244.4076 0.0000 -75244.4076 -75244.4076 0.0000 -4605.1448 -4621.9279 329585.6008 -4605.1448 -4621.9279 PRESSURE: 1053 -4673.48 -145.181 -119.319 -145.181 -4742.51 26.2376 -119.319 26.2376 -4378.14 GPRESSURE: 1053 -4713.54 -138.304 -116.837 -151.866 -4747.41 28.7003 -101.481 9.71967 -4377.48 ENERGY: 1053 2504.8456 3619.1999 5658.0181 11.0716 -88592.4357 1573.4340 0.0000 0.0000 0.0000 -75225.8665 0.0000 -75225.8665 -75225.8665 0.0000 -4598.0424 -4612.8122 329585.6008 -4598.0424 -4612.8122 LINE MINIMIZER BRACKET: DX 0.000592002 0.001184 DU -2.72161 18.5411 DUDX -11178.7 2068.69 29262.2 PRESSURE: 1054 -4684.15 -153.671 -116.776 -153.671 -4737.42 25.4179 -116.776 25.4179 -4398.58 GPRESSURE: 1054 -4714.72 -148.778 -114.499 -159.539 -4751.47 32.8274 -106.873 18.9705 -4401.59 ENERGY: 1054 2490.0655 3604.9410 5659.0497 10.7689 -88561.3052 1551.9715 0.0000 0.0000 0.0000 -75244.5086 0.0000 -75244.5086 -75244.5086 0.0000 -4606.7170 -4622.5949 329585.6008 -4606.7170 -4622.5949 LINE MINIMIZER BRACKET: DX 0.000500142 9.18595e-05 DU -2.82257 0.100965 DUDX -11178.7 0.335015 2068.69 LINE MINIMIZER REDUCING GRADIENT FROM 21135.3 TO 21.1353 PRESSURE: 1055 -4684.24 -155.963 -114.534 -155.963 -4747.33 23.5507 -114.534 23.5507 -4398.38 GPRESSURE: 1055 -4714.62 -151.093 -111.8 -162.019 -4756.4 28.5177 -102.972 15.4034 -4400.3 ENERGY: 1055 2489.4094 3605.9225 5658.3273 10.7637 -88576.8561 1558.0850 0.0000 0.0000 0.0000 -75254.3482 0.0000 -75254.3482 -75254.3482 0.0000 -4609.9839 -4623.7731 329585.6008 -4609.9839 -4623.7731 PRESSURE: 1056 -4689.7 -158.156 -112.519 -158.156 -4762.8 21.9005 -112.519 21.9005 -4403.57 GPRESSURE: 1056 -4714.67 -153.349 -109.362 -164.432 -4761.49 24.4634 -99.3205 12.0966 -4399.11 ENERGY: 1056 2493.7407 3608.4040 5657.6855 10.8015 -88592.5716 1564.9964 0.0000 0.0000 0.0000 -75256.9434 0.0000 -75256.9434 -75256.9434 0.0000 -4618.6883 -4625.0924 329585.6008 -4618.6883 -4625.0924 PRESSURE: 1057 -4716.64 -161.949 -108.79 -161.949 -4810.11 18.7813 -108.79 18.7813 -4430.45 GPRESSURE: 1057 -4715.1 -157.407 -104.917 -168.791 -4771.97 16.5926 -92.3994 5.7668 -4397.34 ENERGY: 1057 2517.4043 3617.8713 5656.6432 11.0073 -88624.5636 1581.3212 0.0000 0.0000 0.0000 -75240.3164 0.0000 -75240.3164 -75240.3164 0.0000 -4652.4010 -4628.1365 329585.6008 -4652.4010 -4628.1365 LINE MINIMIZER BRACKET: DX 0.000636943 0.00127389 DU -2.59524 16.627 DUDX -9806.99 1569.07 24541.3 PRESSURE: 1058 -4688.65 -157.881 -112.774 -157.881 -4760.31 22.1195 -112.774 22.1195 -4402.54 GPRESSURE: 1058 -4714.68 -153.063 -109.677 -164.122 -4760.78 25.0141 -99.8047 12.5451 -4399.29 ENERGY: 1058 2492.8400 3607.9692 5657.7699 10.7937 -88590.3891 1563.9869 0.0000 0.0000 0.0000 -75257.0294 0.0000 -75257.0294 -75257.0294 0.0000 -4617.1678 -4624.9156 329585.6008 -4617.1678 -4624.9156 LINE MINIMIZER BRACKET: DX 0.0005484 8.85437e-05 DU -2.68123 0.0859882 DUDX -9806.99 -16.3695 1569.07 LINE MINIMIZER REDUCING GRADIENT FROM 25393.8 TO 25.3938 PRESSURE: 1059 -4706.16 -159.567 -112.752 -159.567 -4770.91 21.7529 -112.752 21.7529 -4417.31 GPRESSURE: 1059 -4719.75 -156.158 -109.595 -164.847 -4760.05 28.1036 -99.8683 17.738 -4407.33 ENERGY: 1059 2493.8321 3606.7784 5656.9939 10.8032 -88607.0856 1571.6490 0.0000 0.0000 0.0000 -75267.0290 0.0000 -75267.0290 -75267.0290 0.0000 -4631.4590 -4629.0430 329585.6008 -4631.4590 -4629.0430 PRESSURE: 1060 -4730.49 -161.416 -112.773 -161.416 -4788.15 21.1842 -112.773 21.1842 -4438.83 GPRESSURE: 1060 -4725.39 -159.415 -109.657 -165.752 -4759.54 31.0387 -100.047 22.7828 -4415.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 2500.7033 3607.5745 5656.3178 10.8988 -88624.3024 1580.3626 0.0000 0.0000 0.0000 -75268.4454 0.0000 -75268.4454 -75268.4454 0.0000 -4652.4924 -4633.6339 329585.6008 -4652.4924 -4633.6339 PRESSURE: 1061 -4798.41 -165.876 -112.529 -165.876 -4840.74 19.24 -112.529 19.24 -4500.65 GPRESSURE: 1061 -4737.21 -166.704 -109.703 -168.413 -4757.36 36.1919 -100.339 32.2206 -4433.31 ENERGY: 1061 2532.1449 3615.1512 5655.2580 11.3523 -88659.1752 1601.1852 0.0000 0.0000 0.0000 -75244.0836 0.0000 -75244.0836 -75244.0836 0.0000 -4713.2639 -4642.6271 329585.6008 -4713.2639 -4642.6271 LINE MINIMIZER BRACKET: DX 0.000573397 0.00114679 DU -1.41635 24.3618 DUDX -10008.6 5487.3 36967.5 PRESSURE: 1062 -4721.38 -160.713 -112.761 -160.713 -4781.53 21.4066 -112.761 21.4066 -4430.78 GPRESSURE: 1062 -4723.43 -158.231 -109.623 -165.373 -4759.76 30.0493 -99.9711 21.0623 -4413.05 ENERGY: 1062 2497.6696 3607.0752 5656.5398 10.8561 -88618.3761 1577.2360 0.0000 0.0000 0.0000 -75268.9995 0.0000 -75268.9995 -75268.9995 0.0000 -4644.5625 -4632.0805 329585.6008 -4644.5625 -4632.0805 LINE MINIMIZER BRACKET: DX 0.000375695 0.000197703 DU -1.97049 0.554137 DUDX -10008.6 130.498 5487.3 PRESSURE: 1063 -4719.75 -160.588 -112.74 -160.588 -4780.35 21.4448 -112.74 21.4448 -4429.32 GPRESSURE: 1063 -4723.07 -158.015 -109.597 -165.309 -4759.8 29.8578 -99.9385 20.7317 -4412.49 ENERGY: 1063 2497.1722 3607.0071 5656.5833 10.8491 -88617.2533 1576.6565 0.0000 0.0000 0.0000 -75268.9851 0.0000 -75268.9851 -75268.9851 0.0000 -4643.1415 -4631.7881 329585.6008 -4643.1415 -4631.7881 LINE MINIMIZER BRACKET: DX 3.75695e-05 0.000197703 DU -0.0144091 0.554137 DUDX -885.708 130.498 5487.3 PRESSURE: 1064 -4721.17 -160.694 -112.758 -160.694 -4781.37 21.4073 -112.758 21.4073 -4430.59 GPRESSURE: 1064 -4723.38 -158.201 -109.619 -165.361 -4759.76 30.0202 -99.9665 21.0164 -4412.98 ENERGY: 1064 2497.6050 3607.0661 5656.5453 10.8552 -88618.2308 1577.1621 0.0000 0.0000 0.0000 -75268.9970 0.0000 -75268.9970 -75268.9970 0.0000 -4644.3773 -4632.0400 329585.6008 -4644.3773 -4632.0400 LINE MINIMIZER BRACKET: DX 4.76892e-06 0.000197703 DU -0.00250117 0.554137 DUDX 1.56396 130.498 5487.3 PRESSURE: 1065 -4721.38 -160.713 -112.761 -160.713 -4781.53 21.4066 -112.761 21.4066 -4430.78 GPRESSURE: 1065 -4723.43 -158.231 -109.623 -165.373 -4759.76 30.0493 -99.9711 21.0623 -4413.05 ENERGY: 1065 2497.6696 3607.0752 5656.5398 10.8561 -88618.3761 1577.2360 0.0000 0.0000 0.0000 -75268.9995 0.0000 -75268.9995 -75268.9995 0.0000 -4644.5625 -4632.0805 329585.6008 -4644.5625 -4632.0805 LINE MINIMIZER REDUCING GRADIENT FROM 22654.3 TO 22.6543 PRESSURE: 1066 -4727.09 -155.381 -112.225 -155.381 -4781.01 16.7731 -112.225 16.7731 -4425.93 GPRESSURE: 1066 -4722.36 -153.34 -111.63 -157.636 -4755.49 29.1157 -101.571 21.2201 -4407.69 ENERGY: 1066 2496.5237 3602.8126 5655.7624 10.7936 -88628.9174 1584.2923 0.0000 0.0000 0.0000 -75278.7329 0.0000 -75278.7329 -75278.7329 0.0000 -4644.6732 -4628.5143 329585.6008 -4644.6732 -4628.5143 PRESSURE: 1067 -4738.83 -150.074 -111.657 -150.074 -4786.32 12.114 -111.657 12.114 -4426.86 GPRESSURE: 1067 -4721.7 -148.464 -113.666 -149.897 -4751.18 28.2486 -103.179 21.4508 -4402.53 ENERGY: 1067 2500.4533 3600.3637 5655.0980 10.8572 -88639.6844 1592.2094 0.0000 0.0000 0.0000 -75280.7029 0.0000 -75280.7029 -75280.7029 0.0000 -4650.6674 -4625.1396 329585.6008 -4650.6674 -4625.1396 PRESSURE: 1068 -4780.24 -139.806 -110.243 -139.806 -4814.67 2.63042 -110.243 2.63042 -4445.39 GPRESSURE: 1068 -4721.4 -138.992 -117.675 -134.698 -4742.73 26.5916 -106.247 22.0071 -4392.09 ENERGY: 1068 2523.5845 3600.9175 5654.1089 11.3606 -88661.8308 1610.7698 0.0000 0.0000 0.0000 -75261.0895 0.0000 -75261.0895 -75261.0895 0.0000 -4680.0959 -4618.7383 329585.6008 -4680.0959 -4618.7383 LINE MINIMIZER BRACKET: DX 0.000601156 0.00120231 DU -1.96995 19.6134 DUDX -9770.41 3176.32 29357.1 PRESSURE: 1069 -4735.39 -151.343 -111.806 -151.343 -4784.48 13.2677 -111.806 13.2677 -4426.11 GPRESSURE: 1069 -4721.83 -149.63 -113.168 -151.765 -4752.25 28.4595 -102.79 21.3921 -4403.8 ENERGY: 1069 2499.0151 3600.7980 5655.2510 10.8299 -88637.0207 1590.1793 0.0000 0.0000 0.0000 -75280.9475 0.0000 -75280.9475 -75280.9475 0.0000 -4648.6564 -4625.9629 329585.6008 -4648.6564 -4625.9629 LINE MINIMIZER BRACKET: DX 0.00045321 0.000147945 DU -2.21456 0.244604 DUDX -9770.41 -16.8416 3176.32 LINE MINIMIZER REDUCING GRADIENT FROM 20409.4 TO 20.4094 PRESSURE: 1070 -4731.07 -164.799 -112.656 -164.799 -4777.18 18.7469 -112.656 18.7469 -4416.94 GPRESSURE: 1070 -4716.43 -162.651 -114.215 -163.547 -4748.01 27.6273 -104.964 21.1547 -4394.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 2497.6596 3596.1928 5654.8196 10.7172 -88645.4600 1596.2244 0.0000 0.0000 0.0000 -75289.8465 0.0000 -75289.8465 -75289.8465 0.0000 -4641.7318 -4619.5963 329585.6008 -4641.7318 -4619.5963 PRESSURE: 1071 -4732.27 -178.214 -113.459 -178.214 -4775.04 24.4289 -113.459 24.4289 -4412.77 GPRESSURE: 1071 -4711.53 -175.625 -115.209 -175.288 -4743.82 27.0154 -107.077 21.1449 -4384.89 ENERGY: 1071 2501.6259 3593.1313 5654.4652 10.6693 -88654.0998 1603.1452 0.0000 0.0000 0.0000 -75291.0629 0.0000 -75291.0629 -75291.0629 0.0000 -4640.0265 -4613.4125 329585.6008 -4640.0265 -4613.4125 PRESSURE: 1072 -4751.13 -205.043 -115.45 -205.043 -4786.21 36.1793 -115.45 36.1793 -4419.34 GPRESSURE: 1072 -4703.2 -201.65 -117.578 -198.831 -4735.5 26.2348 -111.696 21.5828 -4365.9 ENERGY: 1072 2525.5241 3591.6375 5653.9860 10.7717 -88672.0083 1619.6843 0.0000 0.0000 0.0000 -75270.4047 0.0000 -75270.4047 -75270.4047 0.0000 -4652.2253 -4601.5325 329585.6008 -4652.2253 -4601.5325 LINE MINIMIZER BRACKET: DX 0.000626368 0.00125274 DU -1.21645 20.6582 DUDX -8141 4133.52 28788.3 PRESSURE: 1073 -4731.22 -173.604 -113.139 -173.604 -4775.17 22.4722 -113.139 22.4722 -4413.59 GPRESSURE: 1073 -4713.11 -171.165 -114.825 -171.246 -4745.23 27.1915 -106.31 21.1225 -4388.07 ENERGY: 1073 2499.6797 3593.9995 5654.5771 10.6783 -88651.1139 1600.6917 0.0000 0.0000 0.0000 -75291.4876 0.0000 -75291.4876 -75291.4876 0.0000 -4639.9934 -4615.4669 329585.6008 -4639.9934 -4615.4669 LINE MINIMIZER BRACKET: DX 0.000413293 0.000213074 DU -1.64114 0.42469 DUDX -8141 -44.3922 4133.52 PRESSURE: 1074 -4731.34 -174.059 -113.175 -174.059 -4775.18 22.6505 -113.175 22.6505 -4413.5 GPRESSURE: 1074 -4712.99 -171.604 -114.866 -171.643 -4745.13 27.156 -106.389 21.1052 -4387.77 ENERGY: 1074 2499.8466 3593.9047 5654.5655 10.6770 -88651.4441 1600.9324 0.0000 0.0000 0.0000 -75291.5178 0.0000 -75291.5178 -75291.5178 0.0000 -4640.0078 -4615.2976 329585.6008 -4640.0078 -4615.2976 LINE MINIMIZER BRACKET: DX 2.13074e-05 0.000191767 DU -0.0301821 0.454872 DUDX -44.3922 373.431 4133.52 PRESSURE: 1075 -4731.34 -174.012 -113.176 -174.012 -4775.18 22.6281 -113.176 22.6281 -4413.51 GPRESSURE: 1075 -4713.01 -171.559 -114.866 -171.602 -4745.14 27.1558 -106.386 21.1035 -4387.8 ENERGY: 1075 2499.8289 3593.9145 5654.5667 10.6772 -88651.4114 1600.9073 0.0000 0.0000 0.0000 -75291.5168 0.0000 -75291.5168 -75291.5168 0.0000 -4640.0081 -4615.3175 329585.6008 -4640.0081 -4615.3175 LINE MINIMIZER BRACKET: DX 2.22267e-06 0.000191767 DU -0.000958219 0.454872 DUDX 329.786 373.431 4133.52 PRESSURE: 1076 -4731.34 -174.059 -113.175 -174.059 -4775.18 22.6505 -113.175 22.6505 -4413.5 GPRESSURE: 1076 -4712.99 -171.604 -114.866 -171.643 -4745.13 27.156 -106.389 21.1052 -4387.77 ENERGY: 1076 2499.8466 3593.9047 5654.5655 10.6770 -88651.4441 1600.9324 0.0000 0.0000 0.0000 -75291.5178 0.0000 -75291.5178 -75291.5178 0.0000 -4640.0078 -4615.2976 329585.6008 -4640.0078 -4615.2976 LINE MINIMIZER REDUCING GRADIENT FROM 23834.3 TO 23.8343 PRESSURE: 1077 -4730.8 -172.958 -113.489 -172.958 -4772.04 28.5988 -113.489 28.5988 -4407.13 GPRESSURE: 1077 -4708.15 -170.28 -113.134 -168.219 -4743.26 25.2612 -106.386 20.7851 -4380.59 ENERGY: 1077 2500.6870 3590.0133 5654.1020 10.4981 -88665.4929 1608.8427 0.0000 0.0000 0.0000 -75301.3497 0.0000 -75301.3497 -75301.3497 0.0000 -4636.6585 -4610.6676 329585.6008 -4636.6585 -4610.6676 PRESSURE: 1078 -4736.54 -171.83 -113.993 -171.83 -4774.98 34.4923 -113.993 34.4923 -4406.67 GPRESSURE: 1078 -4703.69 -169.041 -111.628 -164.894 -4741.43 23.2774 -106.589 20.4017 -4373.51 ENERGY: 1078 2506.4624 3587.7384 5653.7107 10.3847 -88679.7514 1617.6584 0.0000 0.0000 0.0000 -75303.7968 0.0000 -75303.7968 -75303.7968 0.0000 -4639.3964 -4606.2079 329585.6008 -4639.3964 -4606.2079 PRESSURE: 1079 -4767.9 -169.411 -115.327 -169.411 -4798.3 46.0189 -115.327 46.0189 -4423.19 GPRESSURE: 1079 -4696.93 -166.72 -109.043 -158.444 -4737.06 18.9586 -107.397 19.3521 -4359.29 ENERGY: 1079 2532.9136 3588.0310 5653.1473 10.3618 -88709.0217 1638.1667 0.0000 0.0000 0.0000 -75286.4012 0.0000 -75286.4012 -75286.4012 0.0000 -4663.1285 -4597.7567 329585.6008 -4663.1285 -4597.7567 LINE MINIMIZER BRACKET: DX 0.000567401 0.0011348 DU -2.4471 17.3956 DUDX -10865.8 2187.86 28677.3 PRESSURE: 1080 -4735.09 -172.035 -113.892 -172.035 -4774.09 33.4886 -113.892 33.4886 -4406.31 GPRESSURE: 1080 -4704.37 -169.259 -111.86 -165.462 -4741.76 23.6017 -106.533 20.4536 -4374.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080 2505.1444 3588.0082 5653.7714 10.3992 -88677.3243 1616.1099 0.0000 0.0000 0.0000 -75303.8911 0.0000 -75303.8911 -75303.8911 0.0000 -4638.4958 -4606.9336 329585.6008 -4638.4958 -4606.9336 LINE MINIMIZER BRACKET: DX 0.000471919 9.54816e-05 DU -2.5414 0.0943015 DUDX -10865.8 -15.6628 2187.86 LINE MINIMIZER REDUCING GRADIENT FROM 24004.3 TO 24.0043 PRESSURE: 1081 -4735.38 -169.69 -114.525 -169.69 -4764.39 28.6478 -114.525 28.6478 -4402.12 GPRESSURE: 1081 -4700.98 -168.741 -113.257 -160.887 -4731.62 20.3612 -106.697 19.8272 -4372.33 ENERGY: 1081 2507.7634 3585.5593 5653.0293 10.2443 -88694.5068 1624.0930 0.0000 0.0000 0.0000 -75313.8175 0.0000 -75313.8175 -75313.8175 0.0000 -4633.9636 -4601.6449 329585.6008 -4633.9636 -4601.6449 PRESSURE: 1082 -4742.06 -167.11 -115.047 -167.11 -4760.74 23.6368 -115.047 23.6368 -4404.02 GPRESSURE: 1082 -4698.15 -168.062 -114.594 -156.141 -4721.44 16.883 -106.786 18.9863 -4370.16 ENERGY: 1082 2515.4320 3584.6333 5652.3714 10.2017 -88711.9267 1632.9755 0.0000 0.0000 0.0000 -75316.3128 0.0000 -75316.3128 -75316.3128 0.0000 -4635.6065 -4596.5821 329585.6008 -4635.6065 -4596.5821 PRESSURE: 1083 -4773.91 -161.63 -115.762 -161.63 -4771.45 13.3921 -115.762 13.3921 -4425.65 GPRESSURE: 1083 -4693.45 -166.594 -117.073 -146.555 -4700.83 9.50996 -106.743 16.9167 -4365.8 ENERGY: 1083 2546.0187 3587.3789 5651.3139 10.4485 -88747.2468 1653.6012 0.0000 0.0000 0.0000 -75298.4855 0.0000 -75298.4855 -75298.4855 0.0000 -4657.0012 -4586.6935 329585.6008 -4657.0012 -4586.6935 LINE MINIMIZER BRACKET: DX 0.00056735 0.0011347 DU -2.49522 17.8272 DUDX -10887.9 2327.06 29190.1 PRESSURE: 1084 -4740.49 -167.565 -115.001 -167.565 -4760.88 24.5364 -115.001 24.5364 -4403.22 GPRESSURE: 1084 -4698.64 -168.183 -114.405 -156.965 -4723.15 17.5226 -106.816 19.1693 -4370.48 ENERGY: 1084 2513.7431 3584.6843 5652.4792 10.2011 -88708.8797 1631.3727 0.0000 0.0000 0.0000 -75316.3993 0.0000 -75316.3993 -75316.3993 0.0000 -4634.8630 -4597.4234 329585.6008 -4634.8630 -4597.4234 LINE MINIMIZER BRACKET: DX 0.000469191 9.81591e-05 DU -2.58174 0.0865215 DUDX -10887.9 31.611 2327.06 PRESSURE: 1085 -4739.71 -167.78 -114.956 -167.78 -4761.03 24.937 -114.956 24.937 -4402.87 GPRESSURE: 1085 -4698.79 -168.243 -114.293 -157.359 -4723.99 17.7985 -106.806 19.2264 -4370.61 ENERGY: 1085 2512.9895 3584.7248 5652.5316 10.2020 -88707.3976 1630.6165 0.0000 0.0000 0.0000 -75316.3334 0.0000 -75316.3334 -75316.3334 0.0000 -4634.5396 -4597.7963 329585.6008 -4634.5396 -4597.7963 LINE MINIMIZER BRACKET: DX 4.69191e-05 9.81591e-05 DU -0.0659241 0.0865215 DUDX -1063.47 31.611 2327.06 PRESSURE: 1086 -4740.41 -167.581 -114.993 -167.581 -4760.9 24.5724 -114.993 24.5724 -4403.18 GPRESSURE: 1086 -4698.65 -168.184 -114.39 -156.999 -4723.24 17.5463 -106.811 19.171 -4370.49 ENERGY: 1086 2513.6662 3584.6879 5652.4844 10.2011 -88708.7318 1631.2968 0.0000 0.0000 0.0000 -75316.3954 0.0000 -75316.3954 -75316.3954 0.0000 -4634.8292 -4597.4611 329585.6008 -4634.8292 -4597.4611 LINE MINIMIZER BRACKET: DX 4.69191e-06 9.81591e-05 DU -0.00390876 0.0865215 DUDX -77.9596 31.611 2327.06 PRESSURE: 1087 -4740.49 -167.564 -115.002 -167.564 -4760.88 24.5406 -115.002 24.5406 -4403.22 GPRESSURE: 1087 -4698.65 -168.181 -114.405 -156.967 -4723.16 17.5255 -106.817 19.1701 -4370.48 ENERGY: 1087 2513.7354 3584.6847 5652.4797 10.2011 -88708.8671 1631.3651 0.0000 0.0000 0.0000 -75316.4011 0.0000 -75316.4011 -75316.4011 0.0000 -4634.8621 -4597.4298 329585.6008 -4634.8621 -4597.4298 LINE MINIMIZER BRACKET: DX 4.22272e-06 4.69191e-07 DU -0.00572212 0.00181336 DUDX -77.9596 20.6772 31.611 LINE MINIMIZER REDUCING GRADIENT FROM 22303.4 TO 22.3034 PRESSURE: 1088 -4729.01 -173.741 -118.221 -173.741 -4742.82 22.7336 -118.221 22.7336 -4398.24 GPRESSURE: 1088 -4694.94 -175.828 -119.604 -163.327 -4712.52 19.3035 -110.394 21.8681 -4368.28 ENERGY: 1088 2511.4894 3584.3764 5651.7084 10.3319 -88723.3987 1639.7465 0.0000 0.0000 0.0000 -75325.7460 0.0000 -75325.7460 -75325.7460 0.0000 -4623.3568 -4591.9169 329585.6008 -4623.3568 -4591.9169 PRESSURE: 1089 -4723.82 -179.991 -121.592 -179.991 -4729.93 21.1044 -121.592 21.1044 -4398.72 GPRESSURE: 1089 -4691.99 -183.625 -124.986 -169.843 -4701.49 21.2879 -114.123 24.8009 -4366.03 ENERGY: 1089 2514.2283 3585.4958 5651.0198 10.5720 -88738.0752 1649.0533 0.0000 0.0000 0.0000 -75327.7060 0.0000 -75327.7060 -75327.7060 0.0000 -4617.4887 -4586.5027 329585.6008 -4617.4887 -4586.5027 PRESSURE: 1090 -4732.73 -192.595 -128.715 -192.595 -4720.03 18.0846 -128.715 18.0846 -4415.9 GPRESSURE: 1090 -4688.82 -199.572 -136.252 -183.225 -4678.53 25.6035 -122.035 31.0899 -4361.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 2534.7157 3592.0323 5649.8953 11.3948 -88768.1111 1670.5172 0.0000 0.0000 0.0000 -75309.5558 0.0000 -75309.5558 -75309.5558 0.0000 -4622.8860 -4576.1814 329585.6008 -4622.8860 -4576.1814 LINE MINIMIZER BRACKET: DX 0.00058205 0.0011641 DU -1.95995 18.1502 DUDX -9736.52 2877.94 28354.7 PRESSURE: 1091 -4724.41 -178.526 -120.8 -178.526 -4732.39 21.4704 -120.8 21.4704 -4398.08 GPRESSURE: 1091 -4692.56 -181.798 -123.729 -168.31 -4704.02 20.8184 -113.251 24.1091 -4366.51 ENERGY: 1091 2513.1547 3585.1111 5651.1711 10.5068 -88734.6395 1646.8262 0.0000 0.0000 0.0000 -75327.8697 0.0000 -75327.8697 -75327.8697 0.0000 -4618.2935 -4587.6939 329585.6008 -4618.2935 -4587.6939 LINE MINIMIZER BRACKET: DX 0.00044794 0.00013411 DU -2.12366 0.163711 DUDX -9736.52 -33.905 2877.94 PRESSURE: 1092 -4724.36 -178.664 -120.886 -178.664 -4732.13 21.4343 -120.886 21.4343 -4398.12 GPRESSURE: 1092 -4692.52 -181.973 -123.86 -168.455 -4703.77 20.8656 -113.344 24.1775 -4366.45 ENERGY: 1092 2513.2502 3585.1461 5651.1557 10.5130 -88734.9864 1647.0466 0.0000 0.0000 0.0000 -75327.8747 0.0000 -75327.8747 -75327.8747 0.0000 -4618.2039 -4587.5792 329585.6008 -4618.2039 -4587.5792 LINE MINIMIZER BRACKET: DX 1.3411e-05 0.000120699 DU -0.00499276 0.168704 DUDX -33.905 257.139 2877.94 PRESSURE: 1093 -4724.38 -178.635 -120.868 -178.635 -4732.19 21.4432 -120.868 21.4432 -4398.11 GPRESSURE: 1093 -4692.54 -181.936 -123.833 -168.426 -4703.82 20.8574 -113.325 24.1653 -4366.47 ENERGY: 1093 2513.2304 3585.1389 5651.1588 10.5118 -88734.9218 1647.0016 0.0000 0.0000 0.0000 -75327.8803 0.0000 -75327.8803 -75327.8803 0.0000 -4618.2293 -4587.6100 329585.6008 -4618.2293 -4587.6100 LINE MINIMIZER BRACKET: DX 1.06716e-05 2.73939e-06 DU -0.0105439 0.00555118 DUDX -33.905 197.691 257.139 PRESSURE: 1094 -4724.38 -178.624 -120.862 -178.624 -4732.21 21.4472 -120.862 21.4472 -4398.11 GPRESSURE: 1094 -4692.54 -181.922 -123.823 -168.414 -4703.84 20.8548 -113.318 24.1609 -4366.47 ENERGY: 1094 2513.2228 3585.1361 5651.1601 10.5113 -88734.8923 1646.9840 0.0000 0.0000 0.0000 -75327.8780 0.0000 -75327.8780 -75327.8780 0.0000 -4618.2341 -4587.6167 329585.6008 -4618.2341 -4587.6167 LINE MINIMIZER BRACKET: DX 1.06716e-06 2.73939e-06 DU -0.00220688 0.00555118 DUDX 174.574 197.691 257.139 PRESSURE: 1095 -4724.38 -178.635 -120.868 -178.635 -4732.19 21.4432 -120.868 21.4432 -4398.11 GPRESSURE: 1095 -4692.54 -181.936 -123.833 -168.426 -4703.82 20.8574 -113.325 24.1653 -4366.47 ENERGY: 1095 2513.2304 3585.1389 5651.1588 10.5118 -88734.9218 1647.0016 0.0000 0.0000 0.0000 -75327.8803 0.0000 -75327.8803 -75327.8803 0.0000 -4618.2293 -4587.6100 329585.6008 -4618.2293 -4587.6100 LINE MINIMIZER REDUCING GRADIENT FROM 22548 TO 22.548 PRESSURE: 1096 -4699.83 -169.048 -120.698 -169.048 -4713.93 25.3181 -120.698 25.3181 -4380.94 GPRESSURE: 1096 -4681.6 -171.047 -125.362 -158.6 -4697.74 23.6117 -114.9 27.3502 -4356.91 ENERGY: 1096 2507.2482 3586.9475 5650.4678 10.7414 -88748.8430 1656.1678 0.0000 0.0000 0.0000 -75337.2703 0.0000 -75337.2703 -75337.2703 0.0000 -4598.2317 -4578.7500 329585.6008 -4598.2317 -4578.7500 PRESSURE: 1097 -4681.43 -159.458 -120.51 -159.458 -4701.14 28.8703 -120.51 28.8703 -4369.11 GPRESSURE: 1097 -4671.14 -160.215 -126.924 -148.855 -4691.56 26.0737 -116.489 30.2787 -4347.13 ENERGY: 1097 2506.1389 3590.1626 5649.8421 11.0307 -88762.7793 1666.1743 0.0000 0.0000 0.0000 -75339.4307 0.0000 -75339.4307 -75339.4307 0.0000 -4583.8922 -4569.9454 329585.6008 -4583.8922 -4569.9454 PRESSURE: 1098 -4663.31 -140.456 -119.875 -140.456 -4692.35 35.0233 -119.875 35.0233 -4362.15 GPRESSURE: 1098 -4651.86 -138.972 -129.935 -129.782 -4679.24 30.1192 -119.479 35.3358 -4327.6 ENERGY: 1098 2518.5757 3600.8232 5648.7915 11.7857 -88791.1293 1688.8223 0.0000 0.0000 0.0000 -75322.3309 0.0000 -75322.3309 -75322.3309 0.0000 -4572.6015 -4552.8986 329585.6008 -4572.6015 -4552.8986 LINE MINIMIZER BRACKET: DX 0.000570253 0.00114051 DU -2.16043 17.0998 DUDX -10121.6 2359.51 27590.6 PRESSURE: 1099 -4684.47 -161.328 -120.587 -161.328 -4703.24 28.1889 -120.587 28.1889 -4370.92 GPRESSURE: 1099 -4673.1 -162.317 -126.665 -150.748 -4692.82 25.5981 -116.222 29.7118 -4348.98 ENERGY: 1099 2505.9737 3589.4365 5649.9571 10.9705 -88760.1067 1664.1878 0.0000 0.0000 0.0000 -75339.5811 0.0000 -75339.5811 -75339.5811 0.0000 -4586.2095 -4571.6335 329585.6008 -4586.2095 -4571.6335 LINE MINIMIZER BRACKET: DX 0.000460827 0.000109426 DU -2.31079 0.150358 DUDX -10121.6 -41.0875 2359.51 PRESSURE: 1100 -4684.16 -161.148 -120.581 -161.148 -4703.01 28.2635 -120.581 28.2635 -4370.72 GPRESSURE: 1100 -4672.9 -162.114 -126.692 -150.565 -4692.69 25.6539 -116.25 29.7747 -4348.79 TIMING: 1100 CPU: 11.2678, 0.00961366/step Wall: 11.2678, 0.00961366/step, 0.00774434 hours remaining, 3604.230469 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 2505.9822 3589.5068 5649.9455 10.9765 -88760.3697 1664.3850 0.0000 0.0000 0.0000 -75339.5738 0.0000 -75339.5738 -75339.5738 0.0000 -4585.9636 -4571.4603 329585.6008 -4585.9636 -4571.4603 LINE MINIMIZER BRACKET: DX 0.000460827 1.09426e-05 DU -2.31079 0.00721835 DUDX -10121.6 -41.0875 198.658 PRESSURE: 1101 -4684.44 -161.302 -120.593 -161.302 -4703.23 28.1974 -120.593 28.1974 -4370.9 GPRESSURE: 1101 -4673.08 -162.289 -126.674 -150.722 -4692.81 25.6046 -116.231 29.7191 -4348.96 ENERGY: 1101 2505.9745 3589.4435 5649.9559 10.9711 -88760.1357 1664.2075 0.0000 0.0000 0.0000 -75339.5832 0.0000 -75339.5832 -75339.5832 0.0000 -4586.1881 -4571.6194 329585.6008 -4586.1881 -4571.6194 LINE MINIMIZER BRACKET: DX 1.09426e-06 9.84836e-06 DU -0.00211783 0.00933617 DUDX -41.0875 -17.0441 198.658 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 23697.9 TO 23.6979 PRESSURE: 1102 -4758.54 -237.721 -105.804 -237.721 -4689.75 -4.46117 -105.804 -4.46117 -4344.74 GPRESSURE: 1102 -4758.16 -243.414 -104.529 -228.604 -4690.05 -1.41755 -92.3791 5.90586 -4392.31 ENERGY: 1102 2687.6160 3630.3295 5651.1299 11.2187 -88785.7083 1653.0968 0.0000 0.0000 0.0000 -75152.3175 0.0000 -75152.3175 -75152.3175 0.0000 -4597.6751 -4613.5088 329585.6008 -4597.6751 -4613.5088 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 187.266 DUDX -23697.9 -23697.9 114856 PRESSURE: 1103 -4688.82 -174.094 -119.858 -174.094 -4696.38 22.2837 -119.858 22.2837 -4360.8 GPRESSURE: 1103 -4681.73 -175.711 -124.576 -163.575 -4689.66 20.7216 -113.848 25.3632 -4352.96 ENERGY: 1103 2505.4355 3589.0280 5649.9348 10.6399 -88764.5481 1661.6552 0.0000 0.0000 0.0000 -75347.8546 0.0000 -75347.8546 -75347.8546 0.0000 -4582.0025 -4574.7845 329585.6008 -4582.0025 -4574.7845 LINE MINIMIZER BRACKET: DX 0.000699156 0.00339684 DU -8.27145 195.537 DUDX -23697.9 76.7071 114856 PRESSURE: 1104 -4688.22 -172.813 -119.967 -172.813 -4696.97 22.8592 -119.967 22.8592 -4361.71 GPRESSURE: 1104 -4680.75 -174.365 -124.819 -162.284 -4689.92 21.1955 -114.119 25.7834 -4352.5 ENERGY: 1104 2504.9027 3588.9334 5649.9325 10.6656 -88764.1014 1661.8981 0.0000 0.0000 0.0000 -75347.7691 0.0000 -75347.7691 -75347.7691 0.0000 -4582.2998 -4574.3868 329585.6008 -4582.2998 -4574.3868 LINE MINIMIZER BRACKET: DX 6.99156e-05 0.00339684 DU -0.0855097 195.537 DUDX -2298.47 76.7071 114856 PRESSURE: 1105 -4688.76 -173.962 -119.871 -173.962 -4696.43 22.3406 -119.871 22.3406 -4360.89 GPRESSURE: 1105 -4681.63 -175.573 -124.603 -163.442 -4689.68 20.768 -113.877 25.4043 -4352.91 ENERGY: 1105 2505.3764 3589.0172 5649.9345 10.6424 -88764.5007 1661.6794 0.0000 0.0000 0.0000 -75347.8508 0.0000 -75347.8508 -75347.8508 0.0000 -4582.0279 -4574.7407 329585.6008 -4582.0279 -4574.7407 LINE MINIMIZER BRACKET: DX 6.99156e-06 0.00339684 DU -0.00386297 195.537 DUDX -160.794 76.7071 114856 PRESSURE: 1106 -4688.82 -174.081 -119.861 -174.081 -4696.39 22.2887 -119.861 22.2887 -4360.81 GPRESSURE: 1106 -4681.72 -175.697 -124.58 -163.561 -4689.67 20.7256 -113.852 25.3666 -4352.95 ENERGY: 1106 2505.4296 3589.0269 5649.9348 10.6401 -88764.5436 1661.6577 0.0000 0.0000 0.0000 -75347.8545 0.0000 -75347.8545 -75347.8545 0.0000 -4582.0053 -4574.7802 329585.6008 -4582.0053 -4574.7802 LINE MINIMIZER BRACKET: DX 6.99156e-07 0.00339684 DU -0.000118137 195.537 DUDX 52.9576 76.7071 114856 PRESSURE: 1107 -4688.82 -174.094 -119.858 -174.094 -4696.38 22.2837 -119.858 22.2837 -4360.8 GPRESSURE: 1107 -4681.73 -175.711 -124.576 -163.575 -4689.66 20.7216 -113.848 25.3632 -4352.96 ENERGY: 1107 2505.4355 3589.0280 5649.9348 10.6399 -88764.5481 1661.6552 0.0000 0.0000 0.0000 -75347.8546 0.0000 -75347.8546 -75347.8546 0.0000 -4582.0025 -4574.7845 329585.6008 -4582.0025 -4574.7845 LINE MINIMIZER REDUCING GRADIENT FROM 18866.6 TO 18.8666 PRESSURE: 1108 -4685.49 -165.314 -119.578 -165.314 -4703.99 19.0092 -119.578 19.0092 -4359.39 GPRESSURE: 1108 -4681.08 -167.43 -122.04 -156.641 -4699.29 18.1868 -112.301 21.3007 -4357.04 ENERGY: 1108 2504.1621 3590.1734 5649.8909 10.5303 -88770.7514 1659.9576 0.0000 0.0000 0.0000 -75356.0369 0.0000 -75356.0369 -75356.0369 0.0000 -4582.9558 -4579.1388 329585.6008 -4582.9558 -4579.1388 PRESSURE: 1109 -4683.4 -156.544 -119.248 -156.544 -4712.47 15.7905 -119.248 15.7905 -4358.86 GPRESSURE: 1109 -4680.96 -159.199 -119.465 -149.755 -4709.13 15.7163 -110.72 17.2994 -4361.3 ENERGY: 1109 2505.8775 3592.5781 5649.9120 10.5525 -88776.9701 1658.4432 0.0000 0.0000 0.0000 -75359.6069 0.0000 -75359.6069 -75359.6069 0.0000 -4584.9102 -4583.7969 329585.6008 -4584.9102 -4583.7969 PRESSURE: 1110 -4682.92 -139.036 -118.424 -139.036 -4732.03 9.33671 -118.424 9.33671 -4360.4 GPRESSURE: 1110 -4682.22 -142.897 -114.169 -136.115 -4729.37 10.7844 -107.416 9.31096 -4370.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 2518.2997 3601.1604 5650.1454 10.9901 -88789.4121 1655.9578 0.0000 0.0000 0.0000 -75352.8588 0.0000 -75352.8588 -75352.8588 0.0000 -4591.7806 -4593.9734 329585.6008 -4591.7806 -4593.9734 LINE MINIMIZER BRACKET: DX 0.000556081 0.00111216 DU -3.56996 6.74813 DUDX -10555.7 -2240.58 14402.9 PRESSURE: 1111 -4683.04 -154.165 -119.149 -154.165 -4714.93 14.9144 -119.149 14.9144 -4358.84 GPRESSURE: 1111 -4681 -156.972 -118.761 -147.889 -4711.84 15.0438 -110.284 16.2146 -4362.46 ENERGY: 1111 2506.8526 3593.4420 5649.9287 10.5809 -88778.6462 1658.0659 0.0000 0.0000 0.0000 -75359.7761 0.0000 -75359.7761 -75359.7761 0.0000 -4585.6046 -4585.1006 329585.6008 -4585.6046 -4585.1006 LINE MINIMIZER BRACKET: DX 0.000149966 0.000962195 DU -0.169184 6.91731 DUDX -2240.58 2.61756 14402.9 LINE MINIMIZER REDUCING GRADIENT FROM 27049 TO 27.049 PRESSURE: 1112 -4681.68 -156.832 -120.232 -156.832 -4720.96 16.5884 -120.232 16.5884 -4361.97 GPRESSURE: 1112 -4680.42 -160.459 -119.165 -153.365 -4717.75 18.244 -111.588 17.3278 -4363.72 ENERGY: 1112 2503.8700 3596.4435 5649.8060 10.6780 -88786.6555 1656.8097 0.0000 0.0000 0.0000 -75369.0484 0.0000 -75369.0484 -75369.0484 0.0000 -4588.2051 -4587.2951 329585.6008 -4588.2051 -4587.2951 PRESSURE: 1113 -4681.27 -159.449 -121.277 -159.449 -4728.09 18.2437 -121.277 18.2437 -4365.97 GPRESSURE: 1113 -4679.88 -163.901 -119.527 -158.798 -4723.81 21.4055 -112.838 18.4023 -4364.9 ENERGY: 1113 2502.9601 3600.3630 5649.7215 10.8154 -88794.6805 1655.8341 0.0000 0.0000 0.0000 -75374.9864 0.0000 -75374.9864 -75374.9864 0.0000 -4591.7786 -4589.5298 329585.6008 -4591.7786 -4589.5298 PRESSURE: 1114 -4683.7 -164.716 -123.118 -164.716 -4745.28 21.5495 -123.118 21.5495 -4376.6 GPRESSURE: 1114 -4679.3 -170.846 -119.98 -169.705 -4736.06 27.6305 -115.059 20.4697 -4367.07 ENERGY: 1114 2507.3820 3610.9490 5649.6668 11.2120 -88810.7814 1654.7126 0.0000 0.0000 0.0000 -75376.8589 0.0000 -75376.8589 -75376.8589 0.0000 -4601.8622 -4594.1438 329585.6008 -4601.8622 -4594.1438 PRESSURE: 1115 -4700.61 -174.659 -126.286 -174.659 -4791.43 28.1281 -126.286 28.1281 -4408.9 GPRESSURE: 1115 -4679.3 -184.241 -120.303 -190.979 -4761.03 39.7111 -118.858 24.2734 -4371.12 ENERGY: 1115 2541.3681 3643.0608 5650.0107 12.4941 -88843.0010 1655.7140 0.0000 0.0000 0.0000 -75340.3533 0.0000 -75340.3533 -75340.3533 0.0000 -4633.6483 -4603.8174 329585.6008 -4633.6483 -4603.8174 LINE MINIMIZER BRACKET: DX 0.000808301 0.0016166 DU -1.8725 36.5057 DUDX -10526.9 6010.45 39163 PRESSURE: 1116 -4682.36 -162.819 -122.477 -162.819 -4738.63 20.3747 -122.477 20.3747 -4372.32 GPRESSURE: 1116 -4679.47 -168.341 -119.839 -165.769 -4731.62 25.414 -114.287 19.755 -4366.28 ENERGY: 1116 2504.8242 3606.7067 5649.6690 11.0501 -88804.9638 1654.9908 0.0000 0.0000 0.0000 -75377.7228 0.0000 -75377.7228 -75377.7228 0.0000 -4597.7714 -4592.4563 329585.6008 -4597.7714 -4592.4563 LINE MINIMIZER BRACKET: DX 0.000516585 0.000291715 DU -2.7364 0.863899 DUDX -10526.9 39.8472 6010.45 PRESSURE: 1117 -4682.17 -162.486 -122.37 -162.486 -4737.48 20.1593 -122.37 20.1593 -4371.62 GPRESSURE: 1117 -4679.49 -167.901 -119.821 -165.076 -4730.82 25.0121 -114.156 19.6195 -4366.14 ENERGY: 1117 2504.4846 3606.0051 5649.6715 11.0237 -88803.9265 1655.0549 0.0000 0.0000 0.0000 -75377.6867 0.0000 -75377.6867 -75377.6867 0.0000 -4597.0910 -4592.1511 329585.6008 -4597.0910 -4592.1511 LINE MINIMIZER BRACKET: DX 5.16585e-05 0.000291715 DU -0.0361532 0.863899 DUDX -1017.18 39.8472 6010.45 PRESSURE: 1118 -4682.35 -162.786 -122.468 -162.786 -4738.51 20.3537 -122.468 20.3537 -4372.25 GPRESSURE: 1118 -4679.48 -168.298 -119.839 -165.7 -4731.53 25.3743 -114.276 19.7421 -4366.26 ENERGY: 1118 2504.7887 3606.6359 5649.6692 11.0475 -88804.8596 1654.9970 0.0000 0.0000 0.0000 -75377.7212 0.0000 -75377.7212 -75377.7212 0.0000 -4597.7021 -4592.4251 329585.6008 -4597.7021 -4592.4251 LINE MINIMIZER BRACKET: DX 5.16585e-06 0.000291715 DU -0.00160141 0.863899 DUDX -65.8702 39.8472 6010.45 PRESSURE: 1119 -4682.36 -162.815 -122.476 -162.815 -4738.62 20.3726 -122.476 20.3726 -4372.32 GPRESSURE: 1119 -4679.47 -168.337 -119.839 -165.762 -4731.61 25.4101 -114.286 19.7537 -4366.28 ENERGY: 1119 2504.8206 3606.6996 5649.6690 11.0499 -88804.9535 1654.9914 0.0000 0.0000 0.0000 -75377.7229 0.0000 -75377.7229 -75377.7229 0.0000 -4597.7647 -4592.4534 329585.6008 -4597.7647 -4592.4534 LINE MINIMIZER BRACKET: DX 4.64927e-06 5.16585e-07 DU -0.00162975 2.83438e-05 DUDX -65.8702 29.2766 39.8472 PRESSURE: 1120 -4682.36 -162.813 -122.474 -162.813 -4738.61 20.3707 -122.474 20.3707 -4372.31 GPRESSURE: 1120 -4679.47 -168.333 -119.838 -165.756 -4731.6 25.4065 -114.285 19.7525 -4366.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120 2504.8174 3606.6933 5649.6691 11.0496 -88804.9444 1654.9920 0.0000 0.0000 0.0000 -75377.7230 0.0000 -75377.7230 -75377.7230 0.0000 -4597.7586 -4592.4508 329585.6008 -4597.7586 -4592.4508 LINE MINIMIZER BRACKET: DX 4.18434e-06 4.64927e-07 DU -0.00171372 8.39687e-05 DUDX -65.8702 19.7632 29.2766 LINE MINIMIZER REDUCING GRADIENT FROM 31184.9 TO 31.1849 PRESSURE: 1121 -4680.4 -153.433 -124.357 -153.433 -4736.23 12.0573 -124.357 12.0573 -4371.94 GPRESSURE: 1121 -4680.88 -158.109 -121.581 -156.767 -4727.89 21.7646 -116.135 15.9435 -4369.61 ENERGY: 1121 2501.1459 3610.6628 5649.0059 10.9811 -88819.4348 1653.1940 0.0000 0.0000 0.0000 -75394.4451 0.0000 -75394.4451 -75394.4451 0.0000 -4596.1896 -4592.7904 329585.6008 -4596.1896 -4592.7904 PRESSURE: 1122 -4683.12 -144.253 -126.237 -144.253 -4738.63 3.41655 -126.237 3.41655 -4376.24 GPRESSURE: 1122 -4682.03 -148.105 -123.28 -147.995 -4723.9 17.7712 -117.913 11.7559 -4372.77 ENERGY: 1122 2505.8540 3618.1122 5648.4925 11.0605 -88833.9750 1652.7854 0.0000 0.0000 0.0000 -75397.6703 0.0000 -75397.6703 -75397.6703 0.0000 -4599.3301 -4592.9003 329585.6008 -4599.3301 -4592.9003 PRESSURE: 1123 -4702.88 -126.53 -130.079 -126.53 -4757.91 -14.7577 -130.079 -14.7577 -4399.44 GPRESSURE: 1123 -4684 -128.77 -126.619 -131.118 -4715.21 8.79312 -121.35 2.34548 -4379.15 ENERGY: 1123 2540.4062 3643.4942 5647.9214 11.6571 -88863.3735 1656.0059 0.0000 0.0000 0.0000 -75363.8887 0.0000 -75363.8887 -75363.8887 0.0000 -4620.0764 -4592.7868 329585.6008 -4620.0764 -4592.7868 LINE MINIMIZER BRACKET: DX 0.000752161 0.00150432 DU -3.22518 33.7816 DUDX -13271.1 4604.65 40314.7 PRESSURE: 1124 -4681.96 -146.59 -125.752 -146.59 -4737.6 5.72158 -125.752 5.72158 -4374.68 GPRESSURE: 1124 -4681.75 -150.655 -122.845 -150.222 -4725.01 18.8775 -117.459 12.9125 -4371.97 ENERGY: 1124 2503.8314 3615.8491 5648.6110 11.0258 -88830.2232 1652.7599 0.0000 0.0000 0.0000 -75398.1460 0.0000 -75398.1460 -75398.1460 0.0000 -4598.0837 -4592.9127 329585.6008 -4598.0837 -4592.9127 LINE MINIMIZER BRACKET: DX 0.000557423 0.000194739 DU -3.70088 0.475703 DUDX -13271.1 -20.838 4604.65 LINE MINIMIZER REDUCING GRADIENT FROM 30973.1 TO 30.9731 PRESSURE: 1125 -4676.16 -148.885 -127.811 -148.885 -4736.69 9.01234 -127.811 9.01234 -4379.34 GPRESSURE: 1125 -4684.68 -152.35 -122.866 -152.843 -4728.08 22.6017 -118.448 15.5259 -4382 ENERGY: 1125 2501.4831 3614.8276 5648.3502 11.0399 -88841.2119 1653.3751 0.0000 0.0000 0.0000 -75412.1359 0.0000 -75412.1359 -75412.1359 0.0000 -4597.3952 -4598.2524 329585.6008 -4597.3952 -4598.2524 PRESSURE: 1126 -4675.73 -151.352 -129.803 -151.352 -4740.41 12.3803 -129.803 12.3803 -4389.73 GPRESSURE: 1126 -4688.14 -154.161 -122.65 -155.55 -4730.93 26.5784 -119.178 18.4072 -4392.98 ENERGY: 1126 2510.3507 3617.3950 5648.2841 11.4446 -88852.3894 1655.3029 0.0000 0.0000 0.0000 -75409.6122 0.0000 -75409.6122 -75409.6122 0.0000 -4601.9563 -4604.0132 329585.6008 -4601.9563 -4604.0132 LINE MINIMIZER BRACKET: DX 0.000721826 0.000721826 DU -13.9899 2.5238 DUDX -30973.1 -7968.41 15026.3 PRESSURE: 1127 -4675.43 -149.713 -128.474 -149.713 -4737.51 10.1889 -128.474 10.1889 -4382.37 GPRESSURE: 1127 -4685.85 -152.957 -122.781 -153.763 -4729.14 23.9672 -118.694 16.5122 -4385.78 ENERGY: 1127 2503.2939 3615.3126 5648.3046 11.1359 -88845.1178 1653.8972 0.0000 0.0000 0.0000 -75413.1736 0.0000 -75413.1736 -75413.1736 0.0000 -4598.4345 -4600.2572 329585.6008 -4598.4345 -4600.2572 LINE MINIMIZER BRACKET: DX 0.000250846 0.00047098 DU -1.03768 3.56148 DUDX -7968.41 22.8746 15026.3 LINE MINIMIZER REDUCING GRADIENT FROM 27269.9 TO 27.2699 PRESSURE: 1128 -4668.84 -147.299 -127.572 -147.299 -4734.69 9.95873 -127.572 9.95873 -4371.53 GPRESSURE: 1128 -4684.31 -150.003 -121.425 -152.059 -4730.56 22.2672 -117.139 13.2943 -4376.15 ENERGY: 1128 2501.6981 3611.6525 5648.1469 11.1311 -88848.3752 1654.4593 0.0000 0.0000 0.0000 -75421.2872 0.0000 -75421.2872 -75421.2872 0.0000 -4591.6882 -4597.0082 329585.6008 -4591.6882 -4597.0082 PRESSURE: 1129 -4663.27 -144.916 -126.688 -144.916 -4733.03 9.70621 -126.688 9.70621 -4361.9 GPRESSURE: 1129 -4682.81 -147.06 -120.067 -150.368 -4732.07 20.5603 -115.582 10.0641 -4366.8 ENERGY: 1129 2502.3230 3608.8171 5648.0203 11.1642 -88851.6925 1655.2650 0.0000 0.0000 0.0000 -75426.1029 0.0000 -75426.1029 -75426.1029 0.0000 -4586.0673 -4593.8930 329585.6008 -4586.0673 -4593.8930 PRESSURE: 1130 -4655.09 -140.382 -125.186 -140.382 -4732.91 8.93351 -125.186 8.93351 -4346.18 GPRESSURE: 1130 -4679.82 -141.382 -117.573 -147.179 -4735.19 16.9123 -112.678 3.37236 -4348.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 2510.2356 3605.6200 5647.8610 11.3436 -88858.3815 1657.6008 0.0000 0.0000 0.0000 -75425.7206 0.0000 -75425.7206 -75425.7206 0.0000 -4578.0605 -4587.9330 329585.6008 -4578.0605 -4587.9330 LINE MINIMIZER BRACKET: DX 0.000359561 0.000719123 DU -4.81567 0.382266 DUDX -17984.2 -8702.8 9853.12 PRESSURE: 1131 -4658.91 -142.76 -125.934 -142.76 -4732.45 9.34498 -125.934 9.34498 -4353.91 GPRESSURE: 1131 -4681.38 -144.371 -118.855 -148.851 -4733.54 18.8362 -114.176 6.91164 -4358.19 ENERGY: 1131 2504.9446 3606.8997 5647.9297 11.2299 -88854.8332 1656.2459 0.0000 0.0000 0.0000 -75427.5836 0.0000 -75427.5836 -75427.5836 0.0000 -4581.7538 -4591.0374 329585.6008 -4581.7538 -4591.0374 LINE MINIMIZER BRACKET: DX 0.000338863 0.000380259 DU -1.48074 1.863 DUDX -8702.8 41.7775 9853.12 PRESSURE: 1132 -4659.33 -142.977 -126.006 -142.977 -4732.45 9.38079 -126.006 9.38079 -4354.64 GPRESSURE: 1132 -4681.55 -144.643 -118.973 -149.006 -4733.38 19.0074 -114.315 7.22629 -4359.02 ENERGY: 1132 2504.5936 3607.0585 5647.9375 11.2218 -88854.5149 1656.1381 0.0000 0.0000 0.0000 -75427.5655 0.0000 -75427.5655 -75427.5655 0.0000 -4582.1381 -4591.3156 329585.6008 -4582.1381 -4591.3156 LINE MINIMIZER BRACKET: DX 3.38863e-05 0.000380259 DU -0.0181477 1.863 DUDX -832.62 41.7775 9853.12 PRESSURE: 1133 -4658.95 -142.776 -125.94 -142.776 -4732.44 9.34095 -125.94 9.34095 -4353.97 GPRESSURE: 1133 -4681.4 -144.393 -118.866 -148.861 -4733.51 18.846 -114.189 6.93551 -4358.27 ENERGY: 1133 2504.9086 3606.9152 5647.9304 11.2290 -88854.7977 1656.2350 0.0000 0.0000 0.0000 -75427.5795 0.0000 -75427.5795 -75427.5795 0.0000 -4581.7876 -4591.0611 329585.6008 -4581.7876 -4591.0611 LINE MINIMIZER BRACKET: DX 3.38863e-06 0.000380259 DU -0.00411682 1.863 DUDX -45.6873 41.7775 9853.12 PRESSURE: 1134 -4658.91 -142.761 -125.935 -142.761 -4732.44 9.34231 -125.935 9.34231 -4353.91 GPRESSURE: 1134 -4681.38 -144.374 -118.856 -148.852 -4733.53 18.835 -114.178 6.91174 -4358.2 ENERGY: 1134 2504.9409 3606.9012 5647.9297 11.2298 -88854.8265 1656.2448 0.0000 0.0000 0.0000 -75427.5801 0.0000 -75427.5801 -75427.5801 0.0000 -4581.7536 -4591.0362 329585.6008 -4581.7536 -4591.0362 LINE MINIMIZER BRACKET: DX 3.38863e-07 0.000380259 DU -0.00353409 1.863 DUDX 33.0113 41.7775 9853.12 PRESSURE: 1135 -4658.91 -142.76 -125.934 -142.76 -4732.45 9.34498 -125.934 9.34498 -4353.91 GPRESSURE: 1135 -4681.38 -144.371 -118.855 -148.851 -4733.54 18.8362 -114.176 6.91163 -4358.19 ENERGY: 1135 2504.9446 3606.8997 5647.9297 11.2299 -88854.8332 1656.2459 0.0000 0.0000 0.0000 -75427.5836 0.0000 -75427.5836 -75427.5836 0.0000 -4581.7538 -4591.0374 329585.6008 -4581.7538 -4591.0374 LINE MINIMIZER REDUCING GRADIENT FROM 23629.6 TO 23.6296 PRESSURE: 1136 -4653.55 -145.351 -125.798 -145.351 -4724.18 11.3302 -125.798 11.3302 -4352.86 GPRESSURE: 1136 -4674.5 -145.782 -118.989 -150.078 -4727.57 19.1137 -114.512 6.45118 -4353.97 ENERGY: 1136 2504.1750 3602.7761 5647.7774 11.1119 -88857.4736 1656.8311 0.0000 0.0000 0.0000 -75434.8021 0.0000 -75434.8021 -75434.8021 0.0000 -4576.8647 -4585.3465 329585.6008 -4576.8647 -4585.3465 PRESSURE: 1137 -4649.01 -148.025 -125.647 -148.025 -4716.82 13.2934 -125.647 13.2934 -4352.74 GPRESSURE: 1137 -4667.66 -147.273 -119.092 -151.382 -4721.7 19.381 -114.81 5.98089 -4349.91 ENERGY: 1137 2504.9003 3599.3258 5647.6599 11.0166 -88860.1694 1657.5972 0.0000 0.0000 0.0000 -75439.6696 0.0000 -75439.6696 -75439.6696 0.0000 -4572.8574 -4579.7543 329585.6008 -4572.8574 -4579.7543 PRESSURE: 1138 -4642.29 -153.284 -125.569 -153.284 -4704.65 17.1668 -125.569 17.1668 -4354.94 GPRESSURE: 1138 -4654.05 -150.156 -119.451 -153.882 -4710.09 19.8866 -115.568 5.00419 -4341.89 ENERGY: 1138 2510.8308 3594.4451 5647.5296 10.8943 -88865.5589 1659.6682 0.0000 0.0000 0.0000 -75442.1909 0.0000 -75442.1909 -75442.1909 0.0000 -4567.2946 -4568.6794 329585.6008 -4567.2946 -4568.6794 PRESSURE: 1139 -4638.42 -163.93 -125.673 -163.93 -4690.15 24.5182 -125.673 24.5182 -4369.18 GPRESSURE: 1139 -4627.24 -156.01 -120.185 -158.932 -4687.01 20.6298 -117.092 2.75343 -4326.48 ENERGY: 1139 2540.5861 3592.7688 5647.6877 10.9263 -88876.2659 1665.9428 0.0000 0.0000 0.0000 -75418.3542 0.0000 -75418.3542 -75418.3542 0.0000 -4565.9167 -4546.9103 329585.6008 -4565.9167 -4546.9103 LINE MINIMIZER BRACKET: DX 0.000713631 0.00142726 DU -2.52122 23.8367 DUDX -10192.5 3225.05 30017.7 PRESSURE: 1140 -4643.61 -152.023 -125.589 -152.023 -4707.26 16.2452 -125.589 16.2452 -4354.12 GPRESSURE: 1140 -4657.29 -149.464 -119.377 -153.284 -4712.86 19.7674 -115.394 5.23554 -4343.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 2508.8735 3595.3650 5647.5480 10.9152 -88864.2782 1659.1091 0.0000 0.0000 0.0000 -75442.4675 0.0000 -75442.4675 -75442.4675 0.0000 -4568.3307 -4571.3143 329585.6008 -4568.3307 -4571.3143 LINE MINIMIZER BRACKET: DX 0.000543352 0.000170279 DU -2.79783 0.276601 DUDX -10192.5 25.1537 3225.05 PRESSURE: 1141 -4644.05 -151.624 -125.598 -151.624 -4708.12 15.9644 -125.598 15.9644 -4353.86 GPRESSURE: 1141 -4658.3 -149.247 -119.353 -153.095 -4713.73 19.7413 -115.34 5.3234 -4344.36 ENERGY: 1141 2508.3204 3595.6908 5647.5556 10.9229 -88863.8473 1658.9392 0.0000 0.0000 0.0000 -75442.4184 0.0000 -75442.4184 -75442.4184 0.0000 -4568.6745 -4572.1307 329585.6008 -4568.6745 -4572.1307 LINE MINIMIZER BRACKET: DX 5.43352e-05 0.000170279 DU -0.0490497 0.276601 DUDX -996.123 25.1537 3225.05 PRESSURE: 1142 -4643.65 -151.981 -125.592 -151.981 -4707.34 16.2193 -125.592 16.2193 -4354.1 GPRESSURE: 1142 -4657.39 -149.44 -119.376 -153.263 -4712.94 19.7668 -115.39 5.24643 -4343.85 ENERGY: 1142 2508.8166 3595.3969 5647.5487 10.9159 -88864.2350 1659.0919 0.0000 0.0000 0.0000 -75442.4650 0.0000 -75442.4650 -75442.4650 0.0000 -4568.3641 -4571.3960 329585.6008 -4568.3641 -4571.3960 LINE MINIMIZER BRACKET: DX 5.43352e-06 0.000170279 DU -0.00245936 0.276601 DUDX -76.985 25.1537 3225.05 PRESSURE: 1143 -4643.62 -152.019 -125.59 -152.019 -4707.27 16.2423 -125.59 16.2423 -4354.12 GPRESSURE: 1143 -4657.3 -149.461 -119.376 -153.282 -4712.87 19.7671 -115.393 5.23634 -4343.8 ENERGY: 1143 2508.8678 3595.3682 5647.5481 10.9153 -88864.2741 1659.1073 0.0000 0.0000 0.0000 -75442.4675 0.0000 -75442.4675 -75442.4675 0.0000 -4568.3343 -4571.3227 329585.6008 -4568.3343 -4571.3227 LINE MINIMIZER BRACKET: DX 4.89017e-06 5.43352e-07 DU -0.00247697 1.76177e-05 DUDX -76.985 14.941 25.1537 LINE MINIMIZER REDUCING GRADIENT FROM 19864.1 TO 19.8641 PRESSURE: 1144 -4656.57 -153.79 -122.477 -153.79 -4704.08 18.8315 -122.477 18.8315 -4361.8 GPRESSURE: 1144 -4659.29 -150.29 -119.447 -150.872 -4705.97 22.4244 -118.14 9.59036 -4348.5 ENERGY: 1144 2510.2274 3589.7130 5647.2265 10.7824 -88871.3852 1661.0995 0.0000 0.0000 0.0000 -75452.3363 0.0000 -75452.3363 -75452.3363 0.0000 -4574.1512 -4571.2549 329585.6008 -4574.1512 -4571.2549 PRESSURE: 1145 -4672.76 -155.66 -119.167 -155.66 -4703.43 21.3573 -119.167 21.3573 -4372.04 GPRESSURE: 1145 -4662.17 -151.172 -119.316 -148.503 -4699.15 25.1359 -120.657 13.9964 -4353.33 ENERGY: 1145 2517.5990 3585.9937 5647.0328 10.7981 -88878.5002 1663.6079 0.0000 0.0000 0.0000 -75453.4687 0.0000 -75453.4687 -75453.4687 0.0000 -4582.7419 -4571.5505 329585.6008 -4582.7419 -4571.5505 PRESSURE: 1146 -4714.9 -159.553 -111.893 -159.553 -4709.81 26.2634 -111.893 26.2634 -4400.4 GPRESSURE: 1146 -4670.64 -152.955 -118.411 -143.759 -4685.93 30.79 -124.969 23.0066 -4363.48 ENERGY: 1146 2550.3955 3584.3685 5647.0124 11.2833 -88892.8415 1670.1639 0.0000 0.0000 0.0000 -75429.6179 0.0000 -75429.6179 -75429.6179 0.0000 -4608.3691 -4573.3515 329585.6008 -4608.3691 -4573.3515 LINE MINIMIZER BRACKET: DX 0.000717872 0.00143574 DU -1.13235 23.8507 DUDX -7705.21 4453.16 28780.2 PRESSURE: 1147 -4666.4 -154.963 -120.398 -154.963 -4703.4 20.4063 -120.398 20.4063 -4367.91 GPRESSURE: 1147 -4661 -150.841 -119.373 -149.379 -4701.68 24.1038 -119.74 12.3379 -4351.48 ENERGY: 1147 2514.1770 3587.1414 5647.0897 10.7749 -88875.8642 1662.6218 0.0000 0.0000 0.0000 -75454.0594 0.0000 -75454.0594 -75454.0594 0.0000 -4579.2370 -4571.3893 329585.6008 -4579.2370 -4571.3893 LINE MINIMIZER BRACKET: DX 0.000452821 0.000265051 DU -1.72313 0.590778 DUDX -7705.21 -35.9838 4453.16 PRESSURE: 1148 -4667.03 -155.031 -120.279 -155.031 -4703.39 20.51 -120.279 20.51 -4368.3 GPRESSURE: 1148 -4661.12 -150.874 -119.37 -149.289 -4701.43 24.2155 -119.835 12.5115 -4351.66 ENERGY: 1148 2514.4823 3587.0147 5647.0833 10.7763 -88876.1282 1662.7172 0.0000 0.0000 0.0000 -75454.0544 0.0000 -75454.0544 -75454.0544 0.0000 -4579.5709 -4571.4036 329585.6008 -4579.5709 -4571.4036 LINE MINIMIZER BRACKET: DX 0.000452821 2.65051e-05 DU -1.72313 0.00506239 DUDX -7705.21 -35.9838 412.899 PRESSURE: 1149 -4666.47 -154.971 -120.388 -154.971 -4703.4 20.4182 -120.388 20.4182 -4367.95 GPRESSURE: 1149 -4661.01 -150.846 -119.374 -149.371 -4701.66 24.1163 -119.751 12.3564 -4351.5 ENERGY: 1149 2514.2072 3587.1286 5647.0891 10.7750 -88875.8912 1662.6313 0.0000 0.0000 0.0000 -75454.0601 0.0000 -75454.0601 -75454.0601 0.0000 -4579.2709 -4571.3914 329585.6008 -4579.2709 -4571.3914 LINE MINIMIZER BRACKET: DX 2.65051e-06 2.38546e-05 DU -0.000633471 0.00569586 DUDX -35.9838 8.89731 412.899 LINE MINIMIZER REDUCING GRADIENT FROM 24712.9 TO 24.7129 PRESSURE: 1150 -4676.58 -154.97 -111.879 -154.97 -4720.99 22.1677 -111.879 22.1677 -4370.32 GPRESSURE: 1150 -4660.87 -153.307 -113.744 -148.483 -4710.72 26.2187 -116.276 16.6842 -4348.34 TIMING: 1150 CPU: 11.7431, 0.00950576/step Wall: 11.7431, 0.00950576/step, 0.00752539 hours remaining, 3604.230469 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 2514.5577 3583.9540 5646.6227 10.8149 -88884.8495 1664.7683 0.0000 0.0000 0.0000 -75464.1320 0.0000 -75464.1320 -75464.1320 0.0000 -4589.2996 -4573.3100 329585.6008 -4589.2996 -4573.3100 PRESSURE: 1151 -4690.62 -155.291 -103.119 -155.291 -4741.61 23.9171 -103.119 23.9171 -4375.81 GPRESSURE: 1151 -4661.89 -156.029 -107.872 -147.86 -4720.02 28.4401 -112.541 21.1453 -4345.52 ENERGY: 1151 2521.5800 3582.8405 5646.2473 10.9811 -88893.9834 1667.5157 0.0000 0.0000 0.0000 -75464.8188 0.0000 -75464.8188 -75464.8188 0.0000 -4602.6809 -4575.8094 329585.6008 -4602.6809 -4575.8094 PRESSURE: 1152 -4729.33 -156.624 -85.5535 -156.624 -4791.62 27.4476 -85.5535 27.4476 -4395.4 GPRESSURE: 1152 -4666.32 -161.962 -96.1027 -147.118 -4739.03 33.2884 -105.004 30.5298 -4340.19 ENERGY: 1152 2555.5935 3586.7913 5645.7681 11.6803 -88912.1627 1674.8361 0.0000 0.0000 0.0000 -75437.4934 0.0000 -75437.4934 -75437.4934 0.0000 -4638.7823 -4581.8472 329585.6008 -4638.7823 -4581.8472 LINE MINIMIZER BRACKET: DX 0.000603378 0.00120676 DU -0.686864 27.3254 DUDX -8898.5 6881.27 38360.8 PRESSURE: 1153 -4684.15 -155.157 -106.895 -155.157 -4732.43 23.1879 -106.895 23.1879 -4373.08 GPRESSURE: 1153 -4661.34 -154.874 -110.408 -148.139 -4716.03 27.4922 -114.161 19.2328 -4346.7 ENERGY: 1153 2517.7509 3583.0658 5646.3972 10.8945 -88890.0638 1666.2624 0.0000 0.0000 0.0000 -75465.6929 0.0000 -75465.6929 -75465.6929 0.0000 -4596.5533 -4574.6893 329585.6008 -4596.5533 -4574.6893 LINE MINIMIZER BRACKET: DX 0.000344513 0.000258865 DU -1.56092 0.874054 DUDX -8898.5 115.259 6881.27 PRESSURE: 1154 -4683.33 -155.145 -107.405 -155.145 -4731.24 23.0852 -107.405 23.0852 -4372.77 GPRESSURE: 1154 -4661.27 -154.725 -110.753 -148.181 -4715.5 27.362 -114.384 18.9751 -4346.86 ENERGY: 1154 2517.3338 3583.1244 5646.4185 10.8847 -88889.5391 1666.1040 0.0000 0.0000 0.0000 -75465.6737 0.0000 -75465.6737 -75465.6737 0.0000 -4595.7779 -4574.5421 329585.6008 -4595.7779 -4574.5421 LINE MINIMIZER BRACKET: DX 3.44513e-05 0.000258865 DU -0.0192197 0.874054 DUDX -785.539 115.259 6881.27 PRESSURE: 1155 -4684.07 -155.154 -106.946 -155.154 -4732.31 23.1765 -106.946 23.1765 -4373.05 GPRESSURE: 1155 -4661.33 -154.857 -110.442 -148.141 -4715.98 27.4782 -114.183 19.206 -4346.71 ENERGY: 1155 2517.7082 3583.0714 5646.3994 10.8935 -88890.0108 1666.2464 0.0000 0.0000 0.0000 -75465.6919 0.0000 -75465.6919 -75465.6919 0.0000 -4596.4747 -4574.6739 329585.6008 -4596.4747 -4574.6739 LINE MINIMIZER BRACKET: DX 3.44513e-06 0.000258865 DU -0.00101672 0.874054 DUDX 25.1732 115.259 6881.27 PRESSURE: 1156 -4684.15 -155.157 -106.895 -155.157 -4732.43 23.1879 -106.895 23.1879 -4373.08 GPRESSURE: 1156 -4661.34 -154.874 -110.408 -148.139 -4716.03 27.4922 -114.161 19.2328 -4346.7 ENERGY: 1156 2517.7509 3583.0658 5646.3972 10.8945 -88890.0638 1666.2624 0.0000 0.0000 0.0000 -75465.6929 0.0000 -75465.6929 -75465.6929 0.0000 -4596.5533 -4574.6893 329585.6008 -4596.5533 -4574.6893 LINE MINIMIZER REDUCING GRADIENT FROM 20602.8 TO 20.6028 PRESSURE: 1157 -4699.71 -154.281 -109.187 -154.281 -4728.52 23.6096 -109.187 23.6096 -4372.67 GPRESSURE: 1157 -4673.58 -157.914 -113.566 -148.224 -4707.41 26.0417 -116.923 19.8243 -4344.19 ENERGY: 1157 2514.2495 3583.7486 5645.7383 10.8971 -88898.2520 1668.6064 0.0000 0.0000 0.0000 -75475.0121 0.0000 -75475.0121 -75475.0121 0.0000 -4600.3029 -4575.0601 329585.6008 -4600.3029 -4575.0601 PRESSURE: 1158 -4718.17 -153.497 -111.354 -153.497 -4727.4 24.1374 -111.354 24.1374 -4374.95 GPRESSURE: 1158 -4686.19 -161.073 -116.622 -148.424 -4699.03 24.6566 -119.607 20.5104 -4341.88 ENERGY: 1158 2515.9573 3586.3171 5645.1475 10.9644 -88906.5189 1671.4801 0.0000 0.0000 0.0000 -75476.6526 0.0000 -75476.6526 -75476.6526 0.0000 -4606.8417 -4575.7012 329585.6008 -4606.8417 -4575.7012 PRESSURE: 1159 -4763.45 -151.915 -115.057 -151.915 -4732.69 25.3641 -115.057 25.3641 -4387.67 GPRESSURE: 1159 -4712.24 -167.458 -122.171 -148.867 -4682.19 21.9403 -124.473 22.0486 -4337.89 ENERGY: 1159 2534.9738 3597.1136 5644.1706 11.2943 -88922.9872 1678.8087 0.0000 0.0000 0.0000 -75456.6261 0.0000 -75456.6261 -75456.6261 0.0000 -4627.9351 -4577.4412 329585.6008 -4627.9351 -4577.4412 LINE MINIMIZER BRACKET: DX 0.000640333 0.00128067 DU -1.64047 20.0265 DUDX -8521.32 3544.16 27642.9 PRESSURE: 1160 -4712.54 -153.725 -110.769 -153.725 -4727.42 23.9857 -110.769 23.9857 -4374.03 GPRESSURE: 1160 -4682.52 -160.153 -115.774 -148.366 -4701.42 25.0631 -118.867 20.3124 -4342.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160 2514.9256 3585.3774 5645.3119 10.9382 -88904.1169 1670.5917 0.0000 0.0000 0.0000 -75476.9720 0.0000 -75476.9720 -75476.9720 0.0000 -4604.6628 -4575.4940 329585.6008 -4604.6628 -4575.4940 LINE MINIMIZER BRACKET: DX 0.000454497 0.000185835 DU -1.95994 0.319468 DUDX -8521.32 44.1802 3544.16 PRESSURE: 1161 -4711.2 -153.77 -110.608 -153.77 -4727.49 23.957 -110.608 23.957 -4373.83 GPRESSURE: 1161 -4681.62 -159.917 -115.55 -148.342 -4702.04 25.1709 -118.668 20.2729 -4342.71 ENERGY: 1161 2514.7400 3585.1718 5645.3530 10.9326 -88903.5365 1670.3812 0.0000 0.0000 0.0000 -75476.9579 0.0000 -75476.9579 -75476.9579 0.0000 -4604.1729 -4575.4539 329585.6008 -4604.1729 -4575.4539 LINE MINIMIZER BRACKET: DX 4.54497e-05 0.000185835 DU -0.0141035 0.319468 DUDX -812.037 44.1802 3544.16 PRESSURE: 1162 -4712.41 -153.728 -110.753 -153.728 -4727.43 23.9846 -110.753 23.9846 -4374.01 GPRESSURE: 1162 -4682.43 -160.128 -115.752 -148.362 -4701.48 25.0759 -118.847 20.3101 -4342.56 ENERGY: 1162 2514.9059 3585.3564 5645.3160 10.9376 -88904.0614 1670.5705 0.0000 0.0000 0.0000 -75476.9749 0.0000 -75476.9749 -75476.9749 0.0000 -4604.6162 -4575.4930 329585.6008 -4604.6162 -4575.4930 LINE MINIMIZER BRACKET: DX 4.09048e-05 4.54497e-06 DU -0.0170166 0.00291308 DUDX -812.037 -41.419 44.1802 PRESSURE: 1163 -4712.43 -153.727 -110.755 -153.727 -4727.43 23.9858 -110.755 23.9858 -4374.01 GPRESSURE: 1163 -4682.44 -160.13 -115.755 -148.362 -4701.48 25.0758 -118.85 20.3114 -4342.56 ENERGY: 1163 2514.9078 3585.3585 5645.3156 10.9377 -88904.0675 1670.5726 0.0000 0.0000 0.0000 -75476.9752 0.0000 -75476.9752 -75476.9752 0.0000 -4604.6215 -4575.4937 329585.6008 -4604.6215 -4575.4937 LINE MINIMIZER BRACKET: DX 4.54497e-07 4.09048e-06 DU -0.00027856 0.00319164 DUDX -41.419 -32.8541 44.1802 PRESSURE: 1164 -4712.44 -153.727 -110.757 -153.727 -4727.43 23.9861 -110.757 23.9861 -4374.01 GPRESSURE: 1164 -4682.45 -160.132 -115.757 -148.362 -4701.47 25.0749 -118.852 20.3118 -4342.56 ENERGY: 1164 2514.9096 3585.3604 5645.3152 10.9377 -88904.0727 1670.5745 0.0000 0.0000 0.0000 -75476.9752 0.0000 -75476.9752 -75476.9752 0.0000 -4604.6260 -4575.4941 329585.6008 -4604.6260 -4575.4941 LINE MINIMIZER BRACKET: DX 4.54497e-07 4.09048e-07 DU -0.00027856 7.06276e-05 DUDX -41.419 -32.8541 -25.1484 PRESSURE: 1165 -4712.43 -153.727 -110.755 -153.727 -4727.43 23.9858 -110.755 23.9858 -4374.01 GPRESSURE: 1165 -4682.44 -160.13 -115.755 -148.362 -4701.48 25.0758 -118.85 20.3114 -4342.56 ENERGY: 1165 2514.9078 3585.3585 5645.3156 10.9377 -88904.0675 1670.5726 0.0000 0.0000 0.0000 -75476.9752 0.0000 -75476.9752 -75476.9752 0.0000 -4604.6215 -4575.4937 329585.6008 -4604.6215 -4575.4937 LINE MINIMIZER REDUCING GRADIENT FROM 17035.7 TO 17.0357 PRESSURE: 1166 -4711.4 -147.839 -111.772 -147.839 -4734.85 21.5012 -111.772 21.5012 -4368.98 GPRESSURE: 1166 -4685.21 -153.224 -117.007 -140.287 -4713.17 22.4139 -118.035 18.0339 -4350.57 ENERGY: 1166 2511.7085 3588.2009 5644.6000 10.9085 -88914.0165 1673.4424 0.0000 0.0000 0.0000 -75485.1562 0.0000 -75485.1562 -75485.1562 0.0000 -4605.0765 -4582.9810 329585.6008 -4605.0765 -4582.9810 PRESSURE: 1167 -4712.72 -141.859 -112.652 -141.859 -4744.26 19.0063 -112.652 19.0063 -4366.15 GPRESSURE: 1167 -4688.42 -146.244 -118.152 -132.138 -4724.84 19.7755 -117.142 15.7896 -4358.7 ENERGY: 1167 2512.5185 3592.5291 5643.9790 11.0150 -88923.9399 1676.6996 0.0000 0.0000 0.0000 -75487.1987 0.0000 -75487.1987 -75487.1987 0.0000 -4607.7098 -4590.6520 329585.6008 -4607.7098 -4590.6520 PRESSURE: 1168 -4722.46 -129.935 -114.2 -129.935 -4769.39 13.9926 -114.2 13.9926 -4367.15 GPRESSURE: 1168 -4696.18 -132.334 -120.314 -115.914 -4748.46 14.579 -115.293 11.3835 -4375.43 ENERGY: 1168 2526.1604 3605.6482 5643.0206 11.6343 -88943.8479 1684.3818 0.0000 0.0000 0.0000 -75473.0025 0.0000 -75473.0025 -75473.0025 0.0000 -4619.6685 -4606.6912 329585.6008 -4619.6685 -4606.6912 LINE MINIMIZER BRACKET: DX 0.000658444 0.00131689 DU -2.04247 14.1961 DUDX -7777.93 1479.75 20002.6 PRESSURE: 1169 -4712.3 -142.825 -112.513 -142.825 -4742.58 19.4313 -112.513 19.4313 -4366.46 GPRESSURE: 1169 -4687.82 -147.371 -117.967 -133.452 -4722.93 20.2206 -117.284 16.1711 -4357.38 ENERGY: 1169 2512.1163 3591.7295 5644.0729 10.9886 -88922.3190 1676.1473 0.0000 0.0000 0.0000 -75487.2643 0.0000 -75487.2643 -75487.2643 0.0000 -4607.1136 -4589.3776 329585.6008 -4607.1136 -4589.3776 LINE MINIMIZER BRACKET: DX 0.000552115 0.000106329 DU -2.10815 0.0656818 DUDX -7777.93 -15.2051 1479.75 LINE MINIMIZER REDUCING GRADIENT FROM 16892.4 TO 16.8924 PRESSURE: 1170 -4710.64 -150.917 -114.912 -150.917 -4738.38 19.526 -114.912 19.526 -4359.74 GPRESSURE: 1170 -4691.98 -155.094 -120.337 -142.163 -4725.64 20.3319 -117.535 16.644 -4358.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 2509.6948 3596.1195 5643.6244 10.9891 -88933.2216 1678.0473 0.0000 0.0000 0.0000 -75494.7465 0.0000 -75494.7465 -75494.7465 0.0000 -4602.9211 -4592.1803 329585.6008 -4602.9211 -4592.1803 PRESSURE: 1171 -4711.65 -159.03 -117.448 -159.03 -4736.13 19.7147 -117.448 19.7147 -4355.09 GPRESSURE: 1171 -4696.91 -162.828 -122.831 -150.889 -4728.42 20.5625 -117.899 17.245 -4360.65 ENERGY: 1171 2511.1988 3601.9792 5643.2570 11.0528 -88944.2539 1680.3346 0.0000 0.0000 0.0000 -75496.4314 0.0000 -75496.4314 -75496.4314 0.0000 -4600.9540 -4595.3297 329585.6008 -4600.9540 -4595.3297 PRESSURE: 1172 -4721.42 -175.485 -122.729 -175.485 -4737.02 20.2919 -122.729 20.2919 -4351.91 GPRESSURE: 1172 -4708.96 -178.513 -127.97 -168.517 -4733.77 21.3156 -118.774 18.7708 -4364.55 ENERGY: 1172 2526.0322 3618.1028 5642.7630 11.3658 -88966.5078 1686.0882 0.0000 0.0000 0.0000 -75482.1557 0.0000 -75482.1557 -75482.1557 0.0000 -4603.4478 -4602.4282 329585.6008 -4603.4478 -4602.4282 LINE MINIMIZER BRACKET: DX 0.000618738 0.00123748 DU -1.68489 14.2757 DUDX -7433.64 2045.54 21068.8 PRESSURE: 1173 -4711.21 -157.274 -116.94 -157.274 -4736.48 19.6767 -116.94 19.6767 -4355.91 GPRESSURE: 1173 -4695.79 -161.155 -122.333 -149.002 -4727.86 20.5143 -117.858 17.115 -4360.26 ENERGY: 1173 2510.5449 3600.5987 5643.3290 11.0339 -88941.8858 1679.8112 0.0000 0.0000 0.0000 -75496.5681 0.0000 -75496.5681 -75496.5681 0.0000 -4601.1991 -4594.6361 329585.6008 -4601.1991 -4594.6361 LINE MINIMIZER BRACKET: DX 0.000486032 0.000132705 DU -1.82155 0.136662 DUDX -7433.64 10.6508 2045.54 LINE MINIMIZER REDUCING GRADIENT FROM 15824.8 TO 15.8248 PRESSURE: 1174 -4701.79 -151.517 -115.716 -151.517 -4723.57 20.1676 -115.716 20.1676 -4350.42 GPRESSURE: 1174 -4693.38 -157.224 -120.572 -145.165 -4721.78 17.5638 -115.383 16.4055 -4354.89 ENERGY: 1174 2507.8197 3604.2086 5643.0415 10.9496 -88951.6199 1681.7359 0.0000 0.0000 0.0000 -75503.8646 0.0000 -75503.8646 -75503.8646 0.0000 -4591.9261 -4590.0131 329585.6008 -4591.9261 -4590.0131 PRESSURE: 1175 -4694.27 -145.785 -114.496 -145.785 -4712.58 20.6637 -114.496 20.6637 -4346.75 GPRESSURE: 1175 -4691.14 -153.299 -118.803 -141.326 -4715.85 14.6108 -112.902 15.7089 -4349.63 ENERGY: 1175 2508.2362 3609.0354 5642.8118 10.9179 -88961.4123 1683.9755 0.0000 0.0000 0.0000 -75506.4355 0.0000 -75506.4355 -75506.4355 0.0000 -4584.5328 -4585.5429 329585.6008 -4584.5328 -4585.5429 PRESSURE: 1176 -4684.75 -134.662 -112.141 -134.662 -4696.1 21.4141 -112.141 21.4141 -4345.31 GPRESSURE: 1176 -4687.02 -145.75 -115.308 -133.93 -4704.26 8.46597 -107.987 14.0665 -4339.92 ENERGY: 1176 2518.4731 3622.3481 5642.5248 11.0146 -88981.1758 1689.4024 0.0000 0.0000 0.0000 -75497.4128 0.0000 -75497.4128 -75497.4128 0.0000 -4575.3863 -4577.0703 329585.6008 -4575.3863 -4577.0703 LINE MINIMIZER BRACKET: DX 0.000609448 0.0012189 DU -2.57094 9.02272 DUDX -8077.27 -334.246 15144.2 PRESSURE: 1177 -4692.98 -144.668 -114.213 -144.668 -4710.65 20.7391 -114.213 20.7391 -4346.29 GPRESSURE: 1177 -4690.71 -152.542 -118.409 -140.585 -4714.74 13.9963 -112.365 15.5456 -4348.65 ENERGY: 1177 2508.6960 3610.1469 5642.7727 10.9179 -88963.4024 1684.4613 0.0000 0.0000 0.0000 -75506.4076 0.0000 -75506.4076 -75506.4076 0.0000 -4583.3087 -4584.6967 329585.6008 -4583.3087 -4584.6967 LINE MINIMIZER BRACKET: DX 0.000609448 0.00012189 DU -2.57094 0.027961 DUDX -8077.27 -334.246 1213.86 PRESSURE: 1178 -4693.88 -145.452 -114.416 -145.452 -4712.01 20.6804 -114.416 20.6804 -4346.61 GPRESSURE: 1178 -4691.02 -153.073 -118.689 -141.104 -4715.53 14.4229 -112.746 15.6559 -4349.34 ENERGY: 1178 2508.3595 3609.3599 5642.7999 10.9177 -88962.0071 1684.1183 0.0000 0.0000 0.0000 -75506.4520 0.0000 -75506.4520 -75506.4520 0.0000 -4584.1679 -4585.2972 329585.6008 -4584.1679 -4585.2972 LINE MINIMIZER BRACKET: DX 3.61409e-05 8.57487e-05 DU -0.0164427 0.0444037 DUDX -334.246 124.834 1213.86 PRESSURE: 1179 -4693.93 -145.485 -114.421 -145.485 -4712.07 20.6838 -114.421 20.6838 -4346.63 GPRESSURE: 1179 -4691.03 -153.095 -118.698 -141.126 -4715.57 14.4482 -112.759 15.6667 -4349.38 ENERGY: 1179 2508.3457 3609.3247 5642.8012 10.9177 -88961.9454 1684.1028 0.0000 0.0000 0.0000 -75506.4533 0.0000 -75506.4533 -75506.4533 0.0000 -4584.2096 -4585.3261 329585.6008 -4584.2096 -4585.3261 LINE MINIMIZER BRACKET: DX 3.22502e-05 3.8907e-06 DU -0.0177396 0.00129686 DUDX -334.246 75.4103 124.834 PRESSURE: 1180 -4693.95 -145.519 -114.43 -145.519 -4712.12 20.6813 -114.43 20.6813 -4346.64 GPRESSURE: 1180 -4691.03 -153.119 -118.709 -141.15 -4715.6 14.464 -112.774 15.67 -4349.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 2508.3343 3609.2956 5642.8023 10.9177 -88961.8890 1684.0901 0.0000 0.0000 0.0000 -75506.4490 0.0000 -75506.4490 -75506.4490 0.0000 -4584.2381 -4585.3442 329585.6008 -4584.2381 -4585.3442 LINE MINIMIZER BRACKET: DX 3.22502e-06 3.8907e-06 DU -0.00427413 0.00129686 DUDX 34.4462 75.4103 124.834 PRESSURE: 1181 -4693.93 -145.485 -114.421 -145.485 -4712.07 20.6838 -114.421 20.6838 -4346.63 GPRESSURE: 1181 -4691.03 -153.095 -118.698 -141.126 -4715.57 14.4482 -112.759 15.6667 -4349.38 ENERGY: 1181 2508.3457 3609.3247 5642.8012 10.9177 -88961.9454 1684.1028 0.0000 0.0000 0.0000 -75506.4533 0.0000 -75506.4533 -75506.4533 0.0000 -4584.2096 -4585.3261 329585.6008 -4584.2096 -4585.3261 LINE MINIMIZER REDUCING GRADIENT FROM 16079.1 TO 16.0791 PRESSURE: 1182 -4672.64 -143.097 -119.664 -143.097 -4701.71 21.7494 -119.664 21.7494 -4335.06 GPRESSURE: 1182 -4680.73 -149.591 -120.768 -138.494 -4712.9 13.9564 -115.777 17.8499 -4344.47 ENERGY: 1182 2505.7675 3609.8844 5642.4838 10.8590 -88968.6817 1686.4233 0.0000 0.0000 0.0000 -75513.2637 0.0000 -75513.2637 -75513.2637 0.0000 -4569.8038 -4579.3664 329585.6008 -4569.8038 -4579.3664 PRESSURE: 1183 -4653.11 -140.727 -124.963 -140.727 -4693.08 22.8829 -124.963 22.8829 -4325.42 GPRESSURE: 1183 -4670.52 -146.1 -122.883 -135.877 -4710.29 13.611 -118.828 20.1796 -4339.83 ENERGY: 1183 2506.6460 3611.5326 5642.2256 10.8851 -88975.4432 1689.0532 0.0000 0.0000 0.0000 -75515.1007 0.0000 -75515.1007 -75515.1007 0.0000 -4557.2006 -4573.5442 329585.6008 -4557.2006 -4573.5442 PRESSURE: 1184 -4620 -136.207 -135.491 -136.207 -4681.09 24.9509 -135.491 24.9509 -4311.66 GPRESSURE: 1184 -4651.06 -139.312 -126.997 -130.829 -4705.32 12.9602 -124.801 24.8885 -4331.08 ENERGY: 1184 2518.7670 3618.0904 5641.8895 11.1894 -88989.1964 1695.2422 0.0000 0.0000 0.0000 -75504.0178 0.0000 -75504.0178 -75504.0178 0.0000 -4537.5808 -4562.4869 329585.6008 -4537.5808 -4562.4869 LINE MINIMIZER BRACKET: DX 0.000576096 0.00115219 DU -1.83697 11.0829 DUDX -7530.43 1012.59 18090.3 PRESSURE: 1185 -4655.36 -141.006 -124.324 -141.006 -4694.01 22.7677 -124.324 22.7677 -4326.47 GPRESSURE: 1185 -4671.73 -146.514 -122.628 -136.186 -4710.58 13.6701 -118.461 19.9155 -4340.37 ENERGY: 1185 2506.3570 3611.2764 5642.2536 10.8775 -88974.6183 1688.7199 0.0000 0.0000 0.0000 -75515.1340 0.0000 -75515.1340 -75515.1340 0.0000 -4558.6137 -4574.2279 329585.6008 -4558.6137 -4574.2279 LINE MINIMIZER BRACKET: DX 0.000506671 6.94255e-05 DU -1.87031 0.0333401 DUDX -7530.43 -16.6779 1012.59 PRESSURE: 1186 -4655.13 -140.978 -124.386 -140.978 -4693.9 22.7822 -124.386 22.7822 -4326.37 GPRESSURE: 1186 -4671.61 -146.473 -122.651 -136.154 -4710.54 13.6669 -118.495 19.9443 -4340.32 ENERGY: 1186 2506.3836 3611.3013 5642.2508 10.8782 -88974.6971 1688.7530 0.0000 0.0000 0.0000 -75515.1303 0.0000 -75515.1303 -75515.1303 0.0000 -4558.4669 -4574.1551 329585.6008 -4558.4669 -4574.1551 LINE MINIMIZER BRACKET: DX 0.000506671 6.94255e-06 DU -1.87031 0.00376745 DUDX -7530.43 -16.6779 86.2261 PRESSURE: 1187 -4655.33 -141.002 -124.329 -141.002 -4694 22.7705 -124.329 22.7705 -4326.46 GPRESSURE: 1187 -4671.72 -146.509 -122.629 -136.182 -4710.58 13.6711 -118.463 19.9196 -4340.37 ENERGY: 1187 2506.3596 3611.2788 5642.2533 10.8776 -88974.6251 1688.7232 0.0000 0.0000 0.0000 -75515.1325 0.0000 -75515.1325 -75515.1325 0.0000 -4558.5976 -4574.2192 329585.6008 -4558.5976 -4574.2192 LINE MINIMIZER BRACKET: DX 0.000506671 6.94255e-07 DU -1.87031 0.00148867 DUDX -7530.43 -16.6779 -6.38676 PRESSURE: 1188 -4655.36 -141.006 -124.324 -141.006 -4694.01 22.7677 -124.324 22.7677 -4326.47 GPRESSURE: 1188 -4671.73 -146.514 -122.628 -136.186 -4710.58 13.6701 -118.461 19.9155 -4340.37 ENERGY: 1188 2506.3570 3611.2764 5642.2536 10.8775 -88974.6183 1688.7199 0.0000 0.0000 0.0000 -75515.1340 0.0000 -75515.1340 -75515.1340 0.0000 -4558.6137 -4574.2279 329585.6008 -4558.6137 -4574.2279 LINE MINIMIZER REDUCING GRADIENT FROM 15549.2 TO 15.5492 PRESSURE: 1189 -4653.55 -145.723 -125.569 -145.723 -4693.4 22.6688 -125.569 22.6688 -4322.07 GPRESSURE: 1189 -4678.32 -147.651 -122.671 -139.799 -4714.29 14.879 -119.03 22.5331 -4337.11 ENERGY: 1189 2505.3811 3608.7861 5641.9559 10.9250 -88980.0029 1691.5410 0.0000 0.0000 0.0000 -75521.4137 0.0000 -75521.4137 -75521.4137 0.0000 -4556.3395 -4576.5741 329585.6008 -4556.3395 -4576.5741 PRESSURE: 1190 -4653.7 -150.543 -126.685 -150.543 -4694.39 22.5364 -126.685 22.5364 -4319.52 GPRESSURE: 1190 -4685.36 -148.909 -122.558 -143.532 -4718.07 16.1064 -119.454 25.1641 -4334.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 2507.8251 3607.4275 5641.7176 11.0103 -88985.5257 1694.6771 0.0000 0.0000 0.0000 -75522.8680 0.0000 -75522.8680 -75522.8680 0.0000 -4555.8737 -4579.2104 329585.6008 -4555.8737 -4579.2104 PRESSURE: 1191 -4659.88 -160.206 -129.113 -160.206 -4701.33 22.2801 -129.113 22.2801 -4319.36 GPRESSURE: 1191 -4700.8 -151.488 -122.46 -151.049 -4726 18.6957 -120.43 30.5765 -4328.75 ENERGY: 1191 2522.9388 3608.1291 5641.4219 11.2988 -88996.8495 1701.9122 0.0000 0.0000 0.0000 -75511.1487 0.0000 -75511.1487 -75511.1487 0.0000 -4560.1895 -4585.1841 329585.6008 -4560.1895 -4585.1841 LINE MINIMIZER BRACKET: DX 0.000565546 0.00113109 DU -1.45423 11.7193 DUDX -6911.95 1730.51 19038.2 PRESSURE: 1192 -4653.54 -149.58 -126.446 -149.58 -4694.07 22.5755 -126.446 22.5755 -4319.92 GPRESSURE: 1192 -4683.93 -148.661 -122.569 -142.787 -4717.31 15.8693 -119.356 24.6426 -4334.79 ENERGY: 1192 2507.0592 3607.6096 5641.7607 10.9901 -88984.4214 1694.0208 0.0000 0.0000 0.0000 -75522.9810 0.0000 -75522.9810 -75522.9810 0.0000 -4555.8430 -4578.6781 329585.6008 -4555.8430 -4578.6781 LINE MINIMIZER BRACKET: DX 0.000451795 0.00011375 DU -1.56722 0.112988 DUDX -6911.95 -8.33955 1730.51 LINE MINIMIZER REDUCING GRADIENT FROM 14806.7 TO 14.8067 PRESSURE: 1193 -4655.79 -145.384 -124.077 -145.384 -4695.23 22.0667 -124.077 22.0667 -4327.66 GPRESSURE: 1193 -4681.13 -144.072 -124.536 -139.338 -4715.65 16.7195 -119.345 25.6401 -4334.76 ENERGY: 1193 2507.5067 3603.9687 5641.4079 10.9600 -88989.2850 1696.1251 0.0000 0.0000 0.0000 -75529.3166 0.0000 -75529.3166 -75529.3166 0.0000 -4559.5609 -4577.1795 329585.6008 -4559.5609 -4577.1795 PRESSURE: 1194 -4659.73 -141.204 -121.733 -141.204 -4698.03 21.6308 -121.733 21.6308 -4336.86 GPRESSURE: 1194 -4678.58 -139.525 -126.538 -135.931 -4714.2 17.6432 -119.369 26.7281 -4334.79 ENERGY: 1194 2510.4272 3601.3116 5641.1024 10.9569 -88994.2644 1698.4986 0.0000 0.0000 0.0000 -75531.9677 0.0000 -75531.9677 -75531.9677 0.0000 -4564.8748 -4575.8562 329585.6008 -4564.8748 -4575.8562 PRESSURE: 1195 -4672.59 -132.992 -117.063 -132.992 -4708.03 20.4747 -117.063 20.4747 -4359.15 GPRESSURE: 1195 -4674.22 -130.653 -130.598 -129.352 -4711.34 19.2214 -119.458 28.6369 -4334.53 ENERGY: 1195 2523.6913 3598.9449 5640.6358 11.0319 -89004.2599 1704.0563 0.0000 0.0000 0.0000 -75525.8996 0.0000 -75525.8996 -75525.8996 0.0000 -4579.9243 -4573.3624 329585.6008 -4579.9243 -4573.3624 LINE MINIMIZER BRACKET: DX 0.000555992 0.00111198 DU -2.6511 6.06803 DUDX -8079.62 -1350.71 12118.9 PRESSURE: 1196 -4660.73 -140.375 -121.274 -140.375 -4698.75 21.5063 -121.274 21.5063 -4338.86 GPRESSURE: 1196 -4678.12 -138.627 -126.951 -135.261 -4713.88 17.7896 -119.385 26.9075 -4334.79 ENERGY: 1196 2511.3081 3600.8982 5641.0470 10.9596 -88995.2613 1699.0056 0.0000 0.0000 0.0000 -75532.0428 0.0000 -75532.0428 -75532.0428 0.0000 -4566.1140 -4575.5976 329585.6008 -4566.1140 -4575.5976 LINE MINIMIZER BRACKET: DX 0.000111198 0.00100079 DU -0.0751514 6.14318 DUDX -1350.71 -4.55175 12118.9 LINE MINIMIZER REDUCING GRADIENT FROM 13725.8 TO 13.7258 PRESSURE: 1197 -4677.75 -141.225 -121.776 -141.225 -4710.53 21.44 -121.776 21.44 -4341.19 GPRESSURE: 1197 -4682.78 -141.714 -128.331 -139.026 -4715.42 18.9385 -119.594 27.959 -4331.26 ENERGY: 1197 2512.7293 3596.4200 5640.5989 10.9283 -89000.6458 1702.4075 0.0000 0.0000 0.0000 -75537.5618 0.0000 -75537.5618 -75537.5618 0.0000 -4576.4901 -4576.4870 329585.6008 -4576.4901 -4576.4870 PRESSURE: 1198 -4696.3 -142.146 -122.116 -142.146 -4723.77 21.3767 -122.116 21.3767 -4345.01 GPRESSURE: 1198 -4687.72 -144.88 -129.559 -142.871 -4717.15 20.1194 -119.654 29.0445 -4328 ENERGY: 1198 2516.9401 3592.8749 5640.1985 10.9407 -89006.1424 1706.0657 0.0000 0.0000 0.0000 -75539.1226 0.0000 -75539.1226 -75539.1226 0.0000 -4588.3621 -4577.6224 329585.6008 -4588.3621 -4577.6224 PRESSURE: 1199 -4737.74 -143.754 -122.478 -143.754 -4754.52 21.0738 -122.478 21.0738 -4356.9 GPRESSURE: 1199 -4698.18 -151.009 -131.751 -150.387 -4721.03 22.3811 -119.478 31.1366 -4322.08 ENERGY: 1199 2533.7428 3588.5838 5639.5393 11.0964 -89017.3041 1714.1648 0.0000 0.0000 0.0000 -75530.1770 0.0000 -75530.1770 -75530.1770 0.0000 -4616.3862 -4580.4301 329585.6008 -4616.3862 -4580.4301 LINE MINIMIZER BRACKET: DX 0.000553941 0.00110788 DU -1.56075 8.94562 DUDX -6472.01 792.382 15359.3 PRESSURE: 1200 -4694.22 -142.036 -122.091 -142.036 -4722.24 21.3619 -122.091 21.3619 -4344.52 GPRESSURE: 1200 -4687.19 -144.522 -129.435 -142.442 -4716.95 19.9664 -119.659 28.9023 -4328.34 TIMING: 1200 CPU: 12.2176, 0.00949014/step Wall: 12.2176, 0.00949016/step, 0.00738124 hours remaining, 3604.230469 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 2516.3416 3593.2184 5640.2401 10.9372 -89005.5391 1705.6516 0.0000 0.0000 0.0000 -75539.1502 0.0000 -75539.1502 -75539.1502 0.0000 -4586.9925 -4577.4921 329585.6008 -4586.9925 -4577.4921 LINE MINIMIZER BRACKET: DX 0.000493145 6.07954e-05 DU -1.5884 0.0276517 DUDX -6472.01 -5.51243 792.382 LINE MINIMIZER REDUCING GRADIENT FROM 15244.2 TO 15.2442 PRESSURE: 1201 -4696.01 -136.739 -125.335 -136.739 -4732.47 20.9933 -125.335 20.9933 -4355.68 GPRESSURE: 1201 -4679.61 -140.621 -130.433 -139.869 -4715.25 22.7516 -121.269 30.9927 -4332.68 ENERGY: 1201 2516.6360 3589.4911 5639.8131 10.9521 -89010.6898 1708.8255 0.0000 0.0000 0.0000 -75544.9721 0.0000 -75544.9721 -75544.9721 0.0000 -4594.7203 -4575.8459 329585.6008 -4594.7203 -4575.8459 PRESSURE: 1202 -4699.55 -131.383 -128.544 -131.383 -4744.11 20.5885 -128.544 20.5885 -4368.09 GPRESSURE: 1202 -4672.44 -136.655 -131.388 -137.227 -4713.65 25.5634 -122.84 33.0929 -4336.99 ENERGY: 1202 2519.5784 3586.6309 5639.4249 11.0124 -89015.8910 1712.2571 0.0000 0.0000 0.0000 -75546.9873 0.0000 -75546.9873 -75546.9873 0.0000 -4603.9159 -4574.3584 329585.6008 -4603.9159 -4574.3584 PRESSURE: 1203 -4711.27 -120.826 -135.144 -120.826 -4771.61 19.7736 -135.144 19.7736 -4397.27 GPRESSURE: 1203 -4658.68 -128.857 -133.491 -132.064 -4710.72 31.3508 -126.143 37.4461 -4346.14 ENERGY: 1203 2533.4094 3583.5118 5638.7636 11.2693 -89026.4645 1719.9104 0.0000 0.0000 0.0000 -75539.5999 0.0000 -75539.5999 -75539.5999 0.0000 -4626.7186 -4571.8496 329585.6008 -4626.7186 -4571.8496 LINE MINIMIZER BRACKET: DX 0.000506611 0.00101322 DU -2.01516 7.38743 DUDX -7725.71 -199.673 14881.8 PRESSURE: 1204 -4700.42 -130.317 -129.191 -130.317 -4746.6 20.5403 -129.191 20.5403 -4370.81 GPRESSURE: 1204 -4671 -135.866 -131.584 -136.703 -4713.34 26.1653 -123.156 33.5528 -4337.94 ENERGY: 1204 2520.4847 3586.1629 5639.3519 11.0300 -89016.9503 1712.9746 0.0000 0.0000 0.0000 -75546.9462 0.0000 -75546.9462 -75546.9462 0.0000 -4605.9462 -4574.0940 329585.6008 -4605.9462 -4574.0940 LINE MINIMIZER BRACKET: DX 0.000506611 0.000101322 DU -2.01516 0.0411107 DUDX -7725.71 -199.673 1306.28 PRESSURE: 1205 -4699.69 -131.205 -128.649 -131.205 -4744.51 20.5922 -128.649 20.5922 -4368.53 GPRESSURE: 1205 -4672.2 -136.523 -131.418 -137.139 -4713.59 25.6739 -122.89 33.1804 -4337.14 ENERGY: 1205 2519.7205 3586.5513 5639.4128 11.0152 -89016.0638 1712.3747 0.0000 0.0000 0.0000 -75546.9893 0.0000 -75546.9893 -75546.9893 0.0000 -4604.2447 -4574.3121 329585.6008 -4604.2447 -4574.3121 LINE MINIMIZER BRACKET: DX 1.67086e-05 8.46135e-05 DU -0.00199869 0.0431094 DUDX -199.673 48.6494 1306.28 PRESSURE: 1206 -4699.67 -131.231 -128.635 -131.231 -4744.45 20.5893 -128.635 20.5893 -4368.47 GPRESSURE: 1206 -4672.23 -136.543 -131.416 -137.152 -4713.6 25.6558 -122.884 33.1651 -4337.12 ENERGY: 1206 2519.6998 3586.5628 5639.4145 11.0148 -89016.0359 1712.3577 0.0000 0.0000 0.0000 -75546.9863 0.0000 -75546.9863 -75546.9863 0.0000 -4604.1937 -4574.3153 329585.6008 -4604.1937 -4574.3153 LINE MINIMIZER BRACKET: DX 2.41536e-06 8.46135e-05 DU -0.00297552 0.0431094 DUDX 12.7774 48.6494 1306.28 PRESSURE: 1207 -4699.69 -131.205 -128.649 -131.205 -4744.51 20.5922 -128.649 20.5922 -4368.53 GPRESSURE: 1207 -4672.2 -136.523 -131.418 -137.139 -4713.59 25.6739 -122.89 33.1804 -4337.14 ENERGY: 1207 2519.7205 3586.5513 5639.4128 11.0152 -89016.0638 1712.3747 0.0000 0.0000 0.0000 -75546.9893 0.0000 -75546.9893 -75546.9893 0.0000 -4604.2447 -4574.3121 329585.6008 -4604.2447 -4574.3121 LINE MINIMIZER REDUCING GRADIENT FROM 13916.3 TO 13.9163 PRESSURE: 1208 -4706.52 -129.083 -130.283 -129.083 -4742.59 20.6663 -130.283 20.6663 -4366.56 GPRESSURE: 1208 -4678.49 -133.042 -131.313 -135.254 -4709.93 26.9937 -124.572 32.283 -4333.72 ENERGY: 1208 2518.7505 3585.7023 5638.9957 11.0039 -89022.2756 1714.9643 0.0000 0.0000 0.0000 -75552.8589 0.0000 -75552.8589 -75552.8589 0.0000 -4605.2252 -4574.0464 329585.6008 -4605.2252 -4574.0464 PRESSURE: 1209 -4714.7 -126.886 -131.918 -126.886 -4741.75 20.6535 -131.918 20.6535 -4365.71 GPRESSURE: 1209 -4684.92 -129.501 -131.239 -133.308 -4706.15 28.2719 -126.281 31.3418 -4330.27 ENERGY: 1209 2519.5943 3585.5540 5638.6075 11.0143 -89028.4630 1717.7536 0.0000 0.0000 0.0000 -75555.9393 0.0000 -75555.9393 -75555.9393 0.0000 -4607.3850 -4573.7772 329585.6008 -4607.3850 -4573.7772 PRESSURE: 1210 -4734.73 -122.381 -135.256 -122.381 -4743.75 20.4288 -135.256 20.4288 -4367.79 GPRESSURE: 1210 -4697.9 -122.359 -131.211 -129.359 -4698.68 30.7789 -129.835 29.4011 -4323.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 2526.7254 3587.3589 5637.9187 11.1005 -89040.9222 1723.9367 0.0000 0.0000 0.0000 -75553.8819 0.0000 -75553.8819 -75553.8819 0.0000 -4615.4249 -4573.4150 329585.6008 -4615.4249 -4573.4150 LINE MINIMIZER BRACKET: DX 0.000515819 0.00103164 DU -3.08035 2.05736 DUDX -8625.03 -3330.92 7272.28 PRESSURE: 1211 -4720.4 -125.501 -132.975 -125.501 -4741.82 20.6289 -132.975 20.6289 -4365.82 GPRESSURE: 1211 -4688.93 -127.285 -131.236 -132.091 -4703.77 29.0826 -127.398 30.758 -4328.16 ENERGY: 1211 2521.0443 3585.8174 5638.3795 11.0319 -89032.3317 1719.6004 0.0000 0.0000 0.0000 -75556.4581 0.0000 -75556.4581 -75556.4581 0.0000 -4609.3479 -4573.6216 329585.6008 -4609.3479 -4573.6216 LINE MINIMIZER BRACKET: DX 0.000322647 0.000708992 DU -0.518843 2.5762 DUDX -3330.92 -17.1051 7272.28 PRESSURE: 1212 -4721.73 -125.188 -133.193 -125.188 -4741.94 20.6107 -133.193 20.6107 -4365.95 GPRESSURE: 1212 -4689.82 -126.789 -131.22 -131.816 -4703.29 29.2499 -127.63 30.6198 -4327.74 ENERGY: 1212 2521.4581 3585.9120 5638.3310 11.0369 -89033.2065 1720.0169 0.0000 0.0000 0.0000 -75556.4517 0.0000 -75556.4517 -75556.4517 0.0000 -4609.8716 -4573.6171 329585.6008 -4609.8716 -4573.6171 LINE MINIMIZER BRACKET: DX 0.000322647 7.08992e-05 DU -0.518843 0.00642208 DUDX -3330.92 -17.1051 711.407 PRESSURE: 1213 -4720.53 -125.472 -133 -125.472 -4741.83 20.6248 -133 20.6248 -4365.83 GPRESSURE: 1213 -4689.02 -127.238 -131.236 -132.066 -4703.72 29.0967 -127.424 30.7419 -4328.11 ENERGY: 1213 2521.0842 3585.8263 5638.3747 11.0323 -89032.4156 1719.6419 0.0000 0.0000 0.0000 -75556.4562 0.0000 -75556.4562 -75556.4562 0.0000 -4609.3950 -4573.6169 329585.6008 -4609.3950 -4573.6169 LINE MINIMIZER BRACKET: DX 0.000322647 7.08992e-06 DU -0.518843 0.00193538 DUDX -3330.92 -17.1051 55.7363 PRESSURE: 1214 -4720.42 -125.499 -132.978 -125.499 -4741.82 20.6299 -132.978 20.6299 -4365.83 GPRESSURE: 1214 -4688.94 -127.281 -131.236 -132.089 -4703.76 29.0853 -127.401 30.7576 -4328.16 ENERGY: 1214 2521.0483 3585.8183 5638.3791 11.0319 -89032.3410 1719.6046 0.0000 0.0000 0.0000 -75556.4589 0.0000 -75556.4589 -75556.4589 0.0000 -4609.3538 -4573.6222 329585.6008 -4609.3538 -4573.6222 LINE MINIMIZER BRACKET: DX 7.08992e-07 6.38092e-06 DU -0.000732339 0.00266772 DUDX -17.1051 -9.82415 55.7363 LINE MINIMIZER REDUCING GRADIENT FROM 14889.8 TO 14.8898 PRESSURE: 1215 -4709.79 -127.544 -131.531 -127.544 -4735.72 23.8466 -131.531 23.8466 -4361.48 GPRESSURE: 1215 -4680.08 -128.516 -130.098 -132.138 -4705.07 26.9699 -126.449 27.965 -4331.68 ENERGY: 1215 2519.5649 3586.7321 5638.0541 10.9102 -89040.5855 1723.0623 0.0000 0.0000 0.0000 -75562.2618 0.0000 -75562.2618 -75562.2618 0.0000 -4602.3277 -4572.2784 329585.6008 -4602.3277 -4572.2784 PRESSURE: 1216 -4700.41 -129.572 -130.058 -129.572 -4730.9 27.0056 -130.058 27.0056 -4358.59 GPRESSURE: 1216 -4671.28 -129.724 -128.943 -132.161 -4706.48 24.8542 -125.479 25.1732 -4335.49 ENERGY: 1216 2519.8918 3588.3602 5637.7677 10.8291 -89048.8987 1726.7022 0.0000 0.0000 0.0000 -75565.3477 0.0000 -75565.3477 -75565.3477 0.0000 -4596.6330 -4571.0802 329585.6008 -4596.6330 -4571.0802 PRESSURE: 1217 -4685.54 -133.741 -127.143 -133.741 -4725.09 33.1825 -127.143 33.1825 -4356.67 GPRESSURE: 1217 -4653.99 -132.21 -126.671 -132.301 -4709.52 20.645 -123.598 19.6079 -4343.4 ENERGY: 1217 2525.9759 3593.7588 5637.3110 10.7872 -89065.6196 1734.5345 0.0000 0.0000 0.0000 -75563.2523 0.0000 -75563.2523 -75563.2523 0.0000 -4589.1013 -4568.9715 329585.6008 -4589.1013 -4568.9715 LINE MINIMIZER BRACKET: DX 0.000482977 0.000965954 DU -3.08588 2.09542 DUDX -9197.5 -3503.61 7895.28 PRESSURE: 1218 -4695.2 -130.84 -129.148 -130.84 -4728.56 28.9566 -129.148 28.9566 -4357.38 GPRESSURE: 1218 -4665.83 -130.476 -128.232 -132.187 -4707.38 23.5723 -124.887 23.4765 -4337.82 ENERGY: 1218 2520.9979 3589.7224 5637.6102 10.7991 -89054.0125 1729.0418 0.0000 0.0000 0.0000 -75565.8411 0.0000 -75565.8411 -75565.8411 0.0000 -4593.7160 -4570.3443 329585.6008 -4593.7160 -4570.3443 LINE MINIMIZER BRACKET: DX 0.00029829 0.000667664 DU -0.493405 2.58882 DUDX -3503.61 14.7238 7895.28 LINE MINIMIZER REDUCING GRADIENT FROM 13971.2 TO 13.9712 PRESSURE: 1219 -4689.87 -130.832 -125.883 -130.832 -4714.18 34.2581 -125.883 34.2581 -4349.74 GPRESSURE: 1219 -4666.69 -130.531 -125.086 -131.344 -4700.4 28.8548 -121.424 28.4865 -4336.94 ENERGY: 1219 2518.3556 3592.5355 5637.4050 10.7136 -89063.0879 1732.8021 0.0000 0.0000 0.0000 -75571.2761 0.0000 -75571.2761 -75571.2761 0.0000 -4584.5980 -4568.0077 329585.6008 -4584.5980 -4568.0077 PRESSURE: 1220 -4685.74 -130.859 -122.661 -130.859 -4700.95 39.5331 -122.661 39.5331 -4343.4 GPRESSURE: 1220 -4667.67 -130.604 -121.986 -130.51 -4693.46 34.1447 -118.015 33.5184 -4336.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 2517.5924 3596.0403 5637.2328 10.6638 -89072.1923 1736.7129 0.0000 0.0000 0.0000 -75573.9500 0.0000 -75573.9500 -75573.9500 0.0000 -4576.6959 -4565.7969 329585.6008 -4576.6959 -4565.7969 PRESSURE: 1221 -4681.07 -130.924 -116.157 -130.924 -4677.87 50.2699 -116.157 50.2699 -4334.54 GPRESSURE: 1221 -4670 -130.693 -115.742 -128.801 -4679.61 45.0191 -111.132 43.8958 -4335.47 ENERGY: 1221 2521.7024 3605.1240 5636.9872 10.6718 -89090.4542 1744.9920 0.0000 0.0000 0.0000 -75570.9768 0.0000 -75570.9768 -75570.9768 0.0000 -4564.4960 -4561.6955 329585.6008 -4564.4960 -4561.6955 LINE MINIMIZER BRACKET: DX 0.000485773 0.000971546 DU -2.6739 2.97319 DUDX -8296.26 -2619.82 8742.16 PRESSURE: 1222 -4684.22 -130.818 -121.138 -130.818 -4695.17 41.9943 -121.138 41.9943 -4340.86 GPRESSURE: 1222 -4668.15 -130.575 -120.522 -130.067 -4690.2 36.6231 -116.406 35.8851 -4335.97 ENERGY: 1222 2517.8735 3597.8899 5637.1645 10.6529 -89076.3647 1738.5678 0.0000 0.0000 0.0000 -75574.2160 0.0000 -75574.2160 -75574.2160 0.0000 -4573.4179 -4564.7754 329585.6008 -4573.4179 -4564.7754 LINE MINIMIZER BRACKET: DX 0.000224052 0.000747493 DU -0.26601 3.2392 DUDX -2619.82 -1.09265 8742.16 LINE MINIMIZER REDUCING GRADIENT FROM 14234.6 TO 14.2346 PRESSURE: 1223 -4664.28 -131.283 -126.137 -131.283 -4681.97 39.1885 -126.137 39.1885 -4320.98 GPRESSURE: 1223 -4659.18 -129.658 -124.706 -129.73 -4682.35 35.2007 -121.941 33.9236 -4319.37 ENERGY: 1223 2515.2116 3600.8344 5637.0159 10.5795 -89084.5325 1741.3632 0.0000 0.0000 0.0000 -75579.5279 0.0000 -75579.5279 -75579.5279 0.0000 -4555.7454 -4553.6326 329585.6008 -4555.7454 -4553.6326 PRESSURE: 1224 -4645.56 -131.828 -131.105 -131.828 -4669.9 36.4029 -131.105 36.4029 -4302.31 GPRESSURE: 1224 -4650.4 -128.804 -128.854 -129.457 -4674.57 33.8159 -127.445 32.0064 -4302.94 ENERGY: 1224 2514.3845 3604.4541 5636.9002 10.5369 -89092.7319 1744.3090 0.0000 0.0000 0.0000 -75582.1472 0.0000 -75582.1472 -75582.1472 0.0000 -4539.2563 -4542.6382 329585.6008 -4539.2563 -4542.6382 PRESSURE: 1225 -4611.78 -132.893 -140.919 -132.893 -4649.24 30.6489 -140.919 30.6489 -4268.63 GPRESSURE: 1225 -4633.45 -127.012 -137.045 -128.841 -4659.33 30.9161 -138.351 28.0462 -4270.64 ENERGY: 1225 2518.2377 3613.7164 5636.7673 10.5431 -89109.2774 1750.6584 0.0000 0.0000 0.0000 -75579.3545 0.0000 -75579.3545 -75579.3545 0.0000 -4509.8834 -4521.1419 329585.6008 -4509.8834 -4521.1419 LINE MINIMIZER BRACKET: DX 0.000467238 0.000934475 DU -2.6193 2.79269 DUDX -8477.32 -2717.88 8812.44 PRESSURE: 1226 -4637.09 -132.051 -133.479 -132.051 -4664.57 35.0288 -133.479 35.0288 -4293.89 GPRESSURE: 1226 -4646.31 -128.352 -130.84 -129.285 -4670.92 33.1153 -130.077 31.0522 -4295.23 ENERGY: 1226 2514.6358 3606.4152 5636.8566 10.5274 -89096.6750 1745.7655 0.0000 0.0000 0.0000 -75582.4745 0.0000 -75582.4745 -75582.4745 0.0000 -4531.8496 -4537.4850 329585.6008 -4531.8496 -4537.4850 LINE MINIMIZER BRACKET: DX 0.000222539 0.000711936 DU -0.32723 3.11992 DUDX -2717.88 26.2351 8812.44 PRESSURE: 1227 -4637.93 -132.031 -133.244 -132.031 -4665.08 35.1727 -133.244 35.1727 -4294.71 GPRESSURE: 1227 -4646.72 -128.4 -130.642 -129.305 -4671.27 33.1913 -129.815 31.1542 -4295.99 ENERGY: 1227 2514.5919 3606.2122 5636.8607 10.5280 -89096.2744 1745.6183 0.0000 0.0000 0.0000 -75582.4633 0.0000 -75582.4633 -75582.4633 0.0000 -4532.5713 -4537.9915 329585.6008 -4532.5713 -4537.9915 LINE MINIMIZER BRACKET: DX 2.22539e-05 0.000711936 DU -0.0111156 3.11992 DUDX -248.252 26.2351 8812.44 PRESSURE: 1228 -4637.17 -132.052 -133.453 -132.052 -4664.62 35.0443 -133.453 35.0443 -4293.97 GPRESSURE: 1228 -4646.35 -128.36 -130.817 -129.291 -4670.95 33.1238 -130.049 31.0637 -4295.3 ENERGY: 1228 2514.6312 3606.3949 5636.8570 10.5274 -89096.6355 1745.7507 0.0000 0.0000 0.0000 -75582.4742 0.0000 -75582.4742 -75582.4742 0.0000 -4531.9223 -4537.5362 329585.6008 -4531.9223 -4537.5362 LINE MINIMIZER BRACKET: DX 2.22539e-06 0.000711936 DU -0.000294404 3.11992 DUDX -1.19981 26.2351 8812.44 LINE MINIMIZER REDUCING GRADIENT FROM 15506 TO 15.506 PRESSURE: 1229 -4631.87 -132.331 -128.139 -132.331 -4655.23 36.2084 -128.139 36.2084 -4289.17 GPRESSURE: 1229 -4650.72 -127.726 -127.645 -128.537 -4667.43 31.9068 -127.349 30.5342 -4296.51 ENERGY: 1229 2512.5096 3607.9061 5636.6032 10.4363 -89104.5129 1749.1579 0.0000 0.0000 0.0000 -75587.8999 0.0000 -75587.8999 -75587.8999 0.0000 -4525.4246 -4538.2192 329585.6008 -4525.4246 -4538.2192 PRESSURE: 1230 -4627.77 -132.725 -122.82 -132.725 -4646.98 37.4179 -122.82 37.4179 -4285.68 GPRESSURE: 1230 -4655.23 -127.196 -124.462 -127.892 -4663.91 30.772 -124.649 30.0841 -4297.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 2512.2609 3610.1286 5636.3821 10.3778 -89112.3851 1752.7122 0.0000 0.0000 0.0000 -75590.5234 0.0000 -75590.5234 -75590.5234 0.0000 -4520.1447 -4539.0343 329585.6008 -4520.1447 -4539.0343 PRESSURE: 1231 -4623.51 -133.509 -112.055 -133.509 -4634.33 39.7145 -112.055 39.7145 -4282.54 GPRESSURE: 1231 -4665.04 -126.098 -117.959 -126.573 -4657.34 28.4917 -119.109 29.1855 -4301.44 ENERGY: 1231 2517.3909 3616.7091 5636.0376 10.3603 -89128.3102 1760.2707 0.0000 0.0000 0.0000 -75587.5416 0.0000 -75587.5416 -75587.5416 0.0000 -4513.4619 -4541.2714 329585.6008 -4513.4619 -4541.2714 LINE MINIMIZER BRACKET: DX 0.000437731 0.000875463 DU -2.62355 2.98181 DUDX -9198.09 -2880.46 9790.18 PRESSURE: 1232 -4626.31 -132.913 -120.361 -132.913 -4643.62 37.9381 -120.361 37.9381 -4284.5 GPRESSURE: 1232 -4657.37 -126.952 -122.979 -127.598 -4662.34 30.2292 -123.388 29.8597 -4298.68 ENERGY: 1232 2512.7732 3611.3847 5636.2918 10.3621 -89116.0032 1754.3906 0.0000 0.0000 0.0000 -75590.8009 0.0000 -75590.8009 -75590.8009 0.0000 -4518.1468 -4539.4630 329585.6008 -4518.1468 -4539.4630 LINE MINIMIZER BRACKET: DX 0.000200569 0.000674893 DU -0.277488 3.2593 DUDX -2880.46 17.7369 9790.18 PRESSURE: 1233 -4626.44 -132.897 -120.6 -132.897 -4643.95 37.889 -120.6 37.889 -4284.6 GPRESSURE: 1233 -4657.14 -126.98 -123.12 -127.631 -4662.5 30.2865 -123.507 29.8849 -4298.59 ENERGY: 1233 2512.7042 3611.2523 5636.3005 10.3634 -89115.6354 1754.2213 0.0000 0.0000 0.0000 -75590.7937 0.0000 -75590.7937 -75590.7937 0.0000 -4518.3280 -4539.4123 329585.6008 -4518.3280 -4539.4123 LINE MINIMIZER BRACKET: DX 2.00569e-05 0.000674893 DU -0.00719669 3.2593 DUDX -272.208 17.7369 9790.18 PRESSURE: 1234 -4626.32 -132.915 -120.385 -132.915 -4643.66 37.9332 -120.385 37.9332 -4284.52 GPRESSURE: 1234 -4657.34 -126.959 -122.994 -127.605 -4662.36 30.2346 -123.4 29.8622 -4298.67 ENERGY: 1234 2512.7661 3611.3714 5636.2926 10.3622 -89115.9668 1754.3736 0.0000 0.0000 0.0000 -75590.8009 0.0000 -75590.8009 -75590.8009 0.0000 -4518.1653 -4539.4582 329585.6008 -4518.1653 -4539.4582 LINE MINIMIZER BRACKET: DX 2.00569e-06 0.000674893 DU -5.9818e-05 3.2593 DUDX -11.2263 17.7369 9790.18 LINE MINIMIZER REDUCING GRADIENT FROM 15908.4 TO 15.9084 PRESSURE: 1235 -4620.14 -134.155 -119.936 -134.155 -4642.5 41.4894 -119.936 41.4894 -4272.3 GPRESSURE: 1235 -4652.33 -128.365 -123.724 -128.216 -4663.45 33.0208 -123.012 33.4173 -4291.29 ENERGY: 1235 2512.0909 3610.4479 5635.9110 10.3642 -89123.3189 1758.1458 0.0000 0.0000 0.0000 -75596.3591 0.0000 -75596.3591 -75596.3591 0.0000 -4511.6460 -4535.6916 329585.6008 -4511.6460 -4535.6916 PRESSURE: 1236 -4615.1 -135.487 -119.592 -135.487 -4642.58 44.9578 -119.592 44.9578 -4261.31 GPRESSURE: 1236 -4647.41 -129.852 -124.57 -128.915 -4664.62 35.7791 -122.737 36.9414 -4284 ENERGY: 1236 2513.1220 3610.1524 5635.5547 10.3902 -89130.6714 1762.0698 0.0000 0.0000 0.0000 -75599.3824 0.0000 -75599.3824 -75599.3824 0.0000 -4506.3286 -4532.0135 329585.6008 -4506.3286 -4532.0135 PRESSURE: 1237 -4608.65 -138.225 -118.615 -138.225 -4646.34 51.7792 -118.615 51.7792 -4243.24 GPRESSURE: 1237 -4638.03 -132.886 -125.991 -130.355 -4667.14 41.3432 -121.919 44.048 -4269.97 ENERGY: 1237 2520.3081 3611.4459 5634.9175 10.5142 -89145.4786 1770.3831 0.0000 0.0000 0.0000 -75597.9097 0.0000 -75597.9097 -75597.9097 0.0000 -4499.4106 -4525.0451 329585.6008 -4499.4106 -4525.0451 LINE MINIMIZER BRACKET: DX 0.000424626 0.000849253 DU -3.02326 1.47267 DUDX -10025.1 -4134.02 7677.91 PRESSURE: 1238 -4612.2 -136.402 -119.23 -136.402 -4643.3 47.3689 -119.23 47.3689 -4254.39 GPRESSURE: 1238 -4643.96 -130.873 -125.048 -129.369 -4665.43 37.7209 -122.429 39.4249 -4279.02 ENERGY: 1238 2514.8734 3610.3214 5635.3188 10.4229 -89135.8452 1764.9266 0.0000 0.0000 0.0000 -75599.9821 0.0000 -75599.9821 -75599.9821 0.0000 -4503.2961 -4529.4693 329585.6008 -4503.2961 -4529.4693 LINE MINIMIZER BRACKET: DX 0.000299145 0.000550107 DU -0.599703 2.07237 DUDX -4134.02 21.11 7677.91 PRESSURE: 1239 -4612.46 -136.31 -119.277 -136.31 -4643.19 47.1441 -119.277 47.1441 -4255.06 GPRESSURE: 1239 -4644.3 -130.77 -125.011 -129.324 -4665.33 37.5412 -122.472 39.192 -4279.52 ENERGY: 1239 2514.6601 3610.2904 5635.3418 10.4191 -89135.3253 1764.6375 0.0000 0.0000 0.0000 -75599.9764 0.0000 -75599.9764 -75599.9764 0.0000 -4503.5696 -4529.7189 329585.6008 -4503.5696 -4529.7189 LINE MINIMIZER BRACKET: DX 2.99145e-05 0.000550107 DU -0.00572405 2.07237 DUDX -394.643 21.11 7677.91 PRESSURE: 1240 -4612.22 -136.394 -119.232 -136.394 -4643.29 47.3493 -119.232 47.3493 -4254.46 GPRESSURE: 1240 -4643.99 -130.864 -125.042 -129.366 -4665.42 37.706 -122.431 39.4046 -4279.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240 2514.8517 3610.3181 5635.3211 10.4225 -89135.7938 1764.8977 0.0000 0.0000 0.0000 -75599.9827 0.0000 -75599.9827 -75599.9827 0.0000 -4503.3238 -4529.4950 329585.6008 -4503.3238 -4529.4950 LINE MINIMIZER BRACKET: DX 2.69231e-05 2.99145e-06 DU -0.00627938 0.00055533 DUDX -394.643 -20.4538 21.11 PRESSURE: 1241 -4612.22 -136.395 -119.232 -136.395 -4643.29 47.3517 -119.232 47.3517 -4254.45 GPRESSURE: 1241 -4643.99 -130.865 -125.043 -129.367 -4665.42 37.708 -122.431 39.4071 -4279.07 ENERGY: 1241 2514.8538 3610.3185 5635.3209 10.4226 -89135.7990 1764.9006 0.0000 0.0000 0.0000 -75599.9827 0.0000 -75599.9827 -75599.9827 0.0000 -4503.3211 -4529.4925 329585.6008 -4503.3211 -4529.4925 LINE MINIMIZER BRACKET: DX 2.99145e-07 2.69231e-06 DU -2.02902e-05 0.00057562 DUDX -20.4538 -16.2955 21.11 PRESSURE: 1242 -4612.22 -136.396 -119.232 -136.396 -4643.29 47.3539 -119.232 47.3539 -4254.45 GPRESSURE: 1242 -4643.99 -130.866 -125.043 -129.367 -4665.42 37.7098 -122.431 39.4094 -4279.06 ENERGY: 1242 2514.8558 3610.3187 5635.3206 10.4226 -89135.8037 1764.9032 0.0000 0.0000 0.0000 -75599.9827 0.0000 -75599.9827 -75599.9827 0.0000 -4503.3187 -4529.4902 329585.6008 -4503.3187 -4529.4902 LINE MINIMIZER BRACKET: DX 2.69231e-07 2.42308e-06 DU -4.30583e-05 0.000618678 DUDX -16.2955 -12.5528 21.11 LINE MINIMIZER REDUCING GRADIENT FROM 15147.4 TO 15.1474 PRESSURE: 1243 -4622.1 -136.424 -121.966 -136.424 -4644.83 40.5955 -121.966 40.5955 -4260.57 GPRESSURE: 1243 -4645.89 -131.115 -127.079 -129.46 -4661.33 34.9507 -124.373 36.279 -4279.94 ENERGY: 1243 2514.4289 3608.1383 5634.9385 10.5156 -89141.6601 1768.2794 0.0000 0.0000 0.0000 -75605.3595 0.0000 -75605.3595 -75605.3595 0.0000 -4509.1658 -4529.0537 329585.6008 -4509.1658 -4529.0537 PRESSURE: 1244 -4633 -136.504 -124.716 -136.504 -4647.5 33.7668 -124.716 33.7668 -4267.85 GPRESSURE: 1244 -4647.82 -131.4 -129.13 -129.59 -4657.3 32.1683 -126.332 33.1229 -4280.92 ENERGY: 1244 2515.5546 3606.4898 5634.5839 10.6355 -89147.5062 1771.7930 0.0000 0.0000 0.0000 -75608.4494 0.0000 -75608.4494 -75608.4494 0.0000 -4516.1171 -4528.6793 329585.6008 -4516.1171 -4528.6793 PRESSURE: 1245 -4658.19 -136.725 -129.973 -136.725 -4656.19 20.0756 -129.973 20.0756 -4285.91 GPRESSURE: 1245 -4652.08 -131.982 -132.975 -129.889 -4649.35 26.7073 -130.019 26.9168 -4283.21 ENERGY: 1245 2522.4684 3604.7883 5633.9576 10.9564 -89159.2592 1779.2423 0.0000 0.0000 0.0000 -75607.8462 0.0000 -75607.8462 -75607.8462 0.0000 -4533.4324 -4528.2147 329585.6008 -4533.4324 -4528.2147 LINE MINIMIZER BRACKET: DX 0.000426103 0.000852205 DU -3.08984 0.603166 DUDX -9880.24 -4606.14 5967.9 PRESSURE: 1246 -4643.41 -136.564 -126.99 -136.564 -4650.73 27.888 -126.99 27.888 -4275.09 GPRESSURE: 1246 -4649.64 -131.624 -130.789 -129.687 -4653.84 29.8327 -127.926 30.4647 -4281.85 ENERGY: 1246 2517.7873 3605.4912 5634.2989 10.7614 -89152.6010 1774.9517 0.0000 0.0000 0.0000 -75609.3106 0.0000 -75609.3106 -75609.3106 0.0000 -4523.0763 -4528.4447 329585.6008 -4523.0763 -4528.4447 LINE MINIMIZER BRACKET: DX 0.000369349 0.000482856 DU -0.861197 1.46436 DUDX -4606.14 -27.8766 5967.9 PRESSURE: 1247 -4644.82 -136.566 -127.288 -136.566 -4651.19 27.1164 -127.288 27.1164 -4276.07 GPRESSURE: 1247 -4649.88 -131.644 -131.008 -129.693 -4653.37 29.5277 -128.135 30.1172 -4281.95 ENERGY: 1247 2518.1655 3605.3901 5634.2632 10.7793 -89153.2522 1775.3725 0.0000 0.0000 0.0000 -75609.2815 0.0000 -75609.2815 -75609.2815 0.0000 -4524.0305 -4528.4001 329585.6008 -4524.0305 -4528.4001 LINE MINIMIZER BRACKET: DX 0.000369349 4.82856e-05 DU -0.861197 0.0290637 DUDX -4606.14 -27.8766 571.211 PRESSURE: 1248 -4643.53 -136.557 -127.023 -136.557 -4650.75 27.8194 -127.023 27.8194 -4275.18 GPRESSURE: 1248 -4649.65 -131.619 -130.815 -129.68 -4653.77 29.8103 -127.95 30.4383 -4281.85 ENERGY: 1248 2517.8242 3605.4807 5634.2953 10.7631 -89152.6523 1774.9937 0.0000 0.0000 0.0000 -75609.2951 0.0000 -75609.2951 -75609.2951 0.0000 -4523.1548 -4528.4238 329585.6008 -4523.1548 -4528.4238 LINE MINIMIZER BRACKET: DX 0.000369349 4.82856e-06 DU -0.861197 0.0154531 DUDX -4606.14 -27.8766 31.9957 PRESSURE: 1249 -4643.42 -136.564 -126.994 -136.564 -4650.73 27.8808 -126.994 27.8808 -4275.11 GPRESSURE: 1249 -4649.64 -131.625 -130.792 -129.687 -4653.84 29.8302 -127.929 30.4616 -4281.85 ENERGY: 1249 2517.7910 3605.4901 5634.2986 10.7615 -89152.6086 1774.9559 0.0000 0.0000 0.0000 -75609.3115 0.0000 -75609.3115 -75609.3115 0.0000 -4523.0871 -4528.4455 329585.6008 -4523.0871 -4528.4455 LINE MINIMIZER BRACKET: DX 4.82856e-07 4.34571e-06 DU -0.00091115 0.0163643 DUDX -27.8766 -21.9031 31.9957 PRESSURE: 1250 -4643.43 -136.565 -126.995 -136.565 -4650.74 27.8755 -126.995 27.8755 -4275.12 GPRESSURE: 1250 -4649.65 -131.626 -130.792 -129.688 -4653.84 29.829 -127.929 30.4598 -4281.86 TIMING: 1250 CPU: 12.6961, 0.0095708/step Wall: 12.6961, 0.0095708/step, 0.00731103 hours remaining, 3616.230469 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 2517.7943 3605.4892 5634.2982 10.7617 -89152.6153 1774.9597 0.0000 0.0000 0.0000 -75609.3122 0.0000 -75609.3122 -75609.3122 0.0000 -4523.0967 -4528.4460 329585.6008 -4523.0967 -4528.4460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250 LINE MINIMIZER BRACKET: DX 4.34571e-07 3.91113e-06 DU -0.000754903 0.0171192 DUDX -21.9031 -16.5186 31.9957 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 0.004 seconds, 3616.230 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1250 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1250) takes 0.003 seconds, 3616.230 MB of memory in use PRESSURE: 1251 -4643.44 -136.565 -126.997 -136.565 -4650.74 27.8693 -126.997 27.8693 -4275.13 GPRESSURE: 1251 -4649.65 -131.626 -130.794 -129.688 -4653.83 29.8265 -127.93 30.457 -4281.86 ENERGY: 1251 2517.7973 3605.4883 5634.2980 10.7618 -89152.6207 1774.9631 0.0000 0.0000 0.0000 -75609.3123 0.0000 -75609.3123 -75609.3123 0.0000 -4523.1045 -4528.4457 329585.6008 -4523.1045 -4528.4457 LINE MINIMIZER BRACKET: DX 3.91113e-07 3.52002e-06 DU -1.07374e-05 0.0171299 DUDX -16.5186 -11.6668 31.9957 LINE MINIMIZER REDUCING GRADIENT FROM 16147.5 TO 16.1475 PRESSURE: 1252 -4644.71 -137.847 -125.641 -137.847 -4660.05 24.6984 -125.641 24.6984 -4278.63 GPRESSURE: 1252 -4642.51 -134.554 -129.666 -131.221 -4654.73 29.3695 -126.984 30.096 -4279.67 ENERGY: 1252 2517.8076 3602.1720 5633.9760 10.8334 -89157.4245 1778.1763 0.0000 0.0000 0.0000 -75614.4593 0.0000 -75614.4593 -75614.4593 0.0000 -4527.7949 -4525.6370 329585.6008 -4527.7949 -4525.6370 PRESSURE: 1253 -4647.33 -139.184 -124.231 -139.184 -4670.69 21.5927 -124.231 21.5927 -4283.59 GPRESSURE: 1253 -4635.68 -137.543 -128.494 -132.807 -4655.86 29.0148 -126.002 29.835 -4277.87 ENERGY: 1253 2519.6900 3599.4201 5633.6886 10.9337 -89162.3820 1781.5292 0.0000 0.0000 0.0000 -75617.1204 0.0000 -75617.1204 -75617.1204 0.0000 -4533.8692 -4523.1360 329585.6008 -4533.8692 -4523.1360 PRESSURE: 1254 -4656.03 -141.852 -121.412 -141.852 -4695.42 15.4112 -121.412 15.4112 -4297.35 GPRESSURE: 1254 -4622.38 -143.517 -126.178 -135.972 -4658.24 28.4446 -124.086 29.4669 -4274.84 ENERGY: 1254 2529.0770 3595.6102 5633.2180 11.2224 -89172.2798 1788.6632 0.0000 0.0000 0.0000 -75614.4889 0.0000 -75614.4889 -75614.4889 0.0000 -4549.5992 -4518.4838 329585.6008 -4549.5992 -4518.4838 LINE MINIMIZER BRACKET: DX 0.000403743 0.000807486 DU -2.66114 2.63145 DUDX -9687.3 -3216.46 9761.75 PRESSURE: 1255 -4649.01 -139.842 -123.548 -139.842 -4676.39 20.0807 -123.548 20.0807 -4286.47 GPRESSURE: 1255 -4632.28 -139.021 -127.933 -133.586 -4656.42 28.8829 -125.537 29.7521 -4276.98 ENERGY: 1255 2521.3214 3598.2629 5633.5587 10.9943 -89164.8078 1783.2473 0.0000 0.0000 0.0000 -75617.4230 0.0000 -75617.4230 -75617.4230 0.0000 -4537.2902 -4521.8952 329585.6008 -4537.2902 -4521.8952 LINE MINIMIZER BRACKET: DX 0.000200551 0.000606935 DU -0.302644 2.93409 DUDX -3216.46 2.13031 9761.75 LINE MINIMIZER REDUCING GRADIENT FROM 16000.5 TO 16.0005 PRESSURE: 1256 -4656.39 -138.933 -123.992 -138.933 -4683.12 21.7617 -123.992 21.7617 -4289.98 GPRESSURE: 1256 -4635.47 -140.604 -126.902 -133.597 -4657.83 30.18 -124.521 30.938 -4278.7 ENERGY: 1256 2521.6518 3594.6572 5633.2390 10.9762 -89169.6947 1786.4977 0.0000 0.0000 0.0000 -75622.6728 0.0000 -75622.6728 -75622.6728 0.0000 -4543.1615 -4523.9989 329585.6008 -4543.1615 -4523.9989 PRESSURE: 1257 -4664.9 -138.125 -124.442 -138.125 -4691.04 23.4494 -124.442 23.4494 -4294.76 GPRESSURE: 1257 -4638.75 -142.288 -125.875 -133.709 -4659.35 31.5467 -123.514 32.1912 -4280.6 ENERGY: 1257 2523.5024 3591.6754 5632.9454 10.9841 -89174.6137 1789.8814 0.0000 0.0000 0.0000 -75625.6249 0.0000 -75625.6249 -75625.6249 0.0000 -4550.2323 -4526.2339 329585.6008 -4550.2323 -4526.2339 PRESSURE: 1258 -4685.37 -136.57 -125.118 -136.57 -4710.5 26.8458 -125.118 26.8458 -4308.15 GPRESSURE: 1258 -4645.73 -145.72 -123.628 -134.013 -4662.7 34.4641 -121.32 34.8746 -4284.96 ENERGY: 1258 2531.7654 3587.5821 5632.4368 11.0761 -89184.5854 1797.0561 0.0000 0.0000 0.0000 -75624.6690 0.0000 -75624.6690 -75624.6690 0.0000 -4568.0103 -4531.1304 329585.6008 -4568.0103 -4531.1304 LINE MINIMIZER BRACKET: DX 0.000398683 0.000797365 DU -2.9521 0.955928 DUDX -10233.6 -4465.29 7084.38 PRESSURE: 1259 -4672.37 -137.427 -124.706 -137.427 -4698.18 24.8129 -124.706 24.8129 -4299.45 GPRESSURE: 1259 -4641.39 -143.553 -124.983 -133.742 -4660.66 32.6965 -122.645 33.2434 -4282.24 ENERGY: 1259 2526.0329 3589.7643 5632.7324 11.0084 -89178.5261 1792.6441 0.0000 0.0000 0.0000 -75626.3439 0.0000 -75626.3439 -75626.3439 0.0000 -4556.6652 -4528.0991 329585.6008 -4556.6652 -4528.0991 LINE MINIMIZER BRACKET: DX 0.000314298 0.000483067 DU -0.718981 1.67491 DUDX -4465.29 84.8802 7084.38 PRESSURE: 1260 -4671.59 -137.51 -124.691 -137.51 -4697.42 24.6758 -124.691 24.6758 -4298.96 GPRESSURE: 1260 -4641.12 -143.438 -125.084 -133.751 -4660.51 32.5793 -122.743 33.1365 -4282.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 2525.7374 3589.9379 5632.7530 11.0053 -89178.1346 1792.3641 0.0000 0.0000 0.0000 -75626.3369 0.0000 -75626.3369 -75626.3369 0.0000 -4555.9892 -4527.9098 329585.6008 -4555.9892 -4527.9098 LINE MINIMIZER BRACKET: DX 3.14298e-05 0.000483067 DU -0.00695844 1.67491 DUDX -370.319 84.8802 7084.38 PRESSURE: 1261 -4672.26 -137.439 -124.71 -137.439 -4698.07 24.7935 -124.71 24.7935 -4299.37 GPRESSURE: 1261 -4641.36 -143.538 -125.003 -133.744 -4660.63 32.68 -122.666 33.2275 -4282.22 ENERGY: 1261 2525.9914 3589.7881 5632.7353 11.0080 -89178.4689 1792.6053 0.0000 0.0000 0.0000 -75626.3409 0.0000 -75626.3409 -75626.3409 0.0000 -4556.5677 -4528.0694 329585.6008 -4556.5677 -4528.0694 LINE MINIMIZER BRACKET: DX 4.35517e-06 0.000483067 DU -0.00302725 1.67491 DUDX 21.8136 84.8802 7084.38 PRESSURE: 1262 -4672.37 -137.427 -124.706 -137.427 -4698.18 24.8129 -124.706 24.8129 -4299.45 GPRESSURE: 1262 -4641.39 -143.553 -124.983 -133.742 -4660.66 32.6965 -122.645 33.2434 -4282.24 ENERGY: 1262 2526.0329 3589.7643 5632.7324 11.0084 -89178.5261 1792.6441 0.0000 0.0000 0.0000 -75626.3439 0.0000 -75626.3439 -75626.3439 0.0000 -4556.6652 -4528.0991 329585.6008 -4556.6652 -4528.0991 LINE MINIMIZER REDUCING GRADIENT FROM 14041.5 TO 14.0415 PRESSURE: 1263 -4671.25 -136.04 -128.381 -136.04 -4695.42 22.5856 -128.381 22.5856 -4299.14 GPRESSURE: 1263 -4639.16 -143.256 -128.063 -133.485 -4659.17 29.3701 -125.976 29.1286 -4278.95 ENERGY: 1263 2525.5788 3588.1929 5632.4190 10.9667 -89183.6816 1795.2312 0.0000 0.0000 0.0000 -75631.2928 0.0000 -75631.2928 -75631.2928 0.0000 -4555.2679 -4525.7577 329585.6008 -4555.2679 -4525.7577 PRESSURE: 1264 -4671.14 -134.697 -132.021 -134.697 -4693.61 20.334 -132.021 20.334 -4299.82 GPRESSURE: 1264 -4637.02 -142.994 -131.114 -133.256 -4657.67 26.0505 -129.279 25.0172 -4275.69 ENERGY: 1264 2526.3727 3587.1129 5632.1352 10.9522 -89188.8081 1797.9226 0.0000 0.0000 0.0000 -75634.3124 0.0000 -75634.3124 -75634.3124 0.0000 -4554.8571 -4523.4580 329585.6008 -4554.8571 -4523.4580 PRESSURE: 1265 -4674.06 -131.958 -139.25 -131.958 -4693.21 15.6957 -139.25 15.6957 -4304.51 GPRESSURE: 1265 -4633.09 -142.385 -137.188 -132.711 -4654.99 19.3611 -135.851 16.7741 -4269.64 ENERGY: 1265 2531.7074 3586.4290 5631.6568 11.0050 -89199.2020 1803.6243 0.0000 0.0000 0.0000 -75634.7795 0.0000 -75634.7795 -75634.7795 0.0000 -4557.2579 -4519.2417 329585.6008 -4557.2579 -4519.2417 PRESSURE: 1266 -4691.83 -127.203 -153.593 -127.203 -4704.91 6.33232 -153.593 6.33232 -4326.54 GPRESSURE: 1266 -4626.1 -141.885 -149.275 -132.255 -4650.58 6.29015 -148.982 0.605502 -4258.72 ENERGY: 1266 2557.4099 3590.9801 5631.0582 11.4373 -89220.1463 1816.3512 0.0000 0.0000 0.0000 -75612.9095 0.0000 -75612.9095 -75612.9095 0.0000 -4574.4246 -4511.7989 329585.6008 -4574.4246 -4511.7989 LINE MINIMIZER BRACKET: DX 0.000831211 0.00166242 DU -0.467164 21.87 DUDX -5003.08 4063.5 22321.6 PRESSURE: 1267 -4672.21 -133.153 -136.088 -133.153 -4692.84 17.7359 -136.088 17.7359 -4301.86 GPRESSURE: 1267 -4634.7 -142.645 -134.53 -132.95 -4656.09 22.2846 -132.971 20.3827 -4272.18 ENERGY: 1267 2528.7485 3586.4869 5631.8522 10.9684 -89194.5786 1801.0670 0.0000 0.0000 0.0000 -75635.4557 0.0000 -75635.4557 -75635.4557 0.0000 -4555.6339 -4520.9901 329585.6008 -4555.6339 -4520.9901 LINE MINIMIZER BRACKET: DX 0.000466104 0.000365107 DU -1.14332 0.676152 DUDX -5003.08 76.904 4063.5 PRESSURE: 1268 -4672.05 -133.309 -135.674 -133.309 -4692.89 18.0051 -135.674 18.0051 -4301.62 GPRESSURE: 1268 -4634.94 -142.682 -134.179 -132.984 -4656.27 22.6687 -132.593 20.8539 -4272.55 ENERGY: 1268 2528.4402 3586.5216 5631.8789 10.9653 -89194.0187 1800.7465 0.0000 0.0000 0.0000 -75635.4663 0.0000 -75635.4663 -75635.4663 0.0000 -4555.5187 -4521.2533 329585.6008 -4555.5187 -4521.2533 LINE MINIMIZER BRACKET: DX 0.000419494 4.66104e-05 DU -1.15397 0.0106537 DUDX -5003.08 -431.648 76.904 PRESSURE: 1269 -4672.09 -133.257 -135.806 -133.257 -4692.87 17.9108 -135.806 17.9108 -4301.71 GPRESSURE: 1269 -4634.85 -142.669 -134.29 -132.971 -4656.21 22.5359 -132.713 20.6931 -4272.44 ENERGY: 1269 2528.5392 3586.5096 5631.8701 10.9662 -89194.2011 1800.8511 0.0000 0.0000 0.0000 -75635.4648 0.0000 -75635.4648 -75635.4648 0.0000 -4555.5542 -4521.1665 329585.6008 -4555.5542 -4521.1665 LINE MINIMIZER BRACKET: DX 0.000419494 1.52369e-05 DU -1.15397 0.00151558 DUDX -5003.08 -431.648 -265.449 PRESSURE: 1270 -4672.05 -133.309 -135.674 -133.309 -4692.89 18.0051 -135.674 18.0051 -4301.62 GPRESSURE: 1270 -4634.94 -142.682 -134.179 -132.984 -4656.27 22.6687 -132.593 20.8539 -4272.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 2528.4402 3586.5216 5631.8789 10.9653 -89194.0187 1800.7465 0.0000 0.0000 0.0000 -75635.4663 0.0000 -75635.4663 -75635.4663 0.0000 -4555.5187 -4521.2533 329585.6008 -4555.5187 -4521.2533 LINE MINIMIZER REDUCING GRADIENT FROM 11707.9 TO 11.7079 PRESSURE: 1271 -4652.76 -133.527 -132.237 -133.527 -4678.32 22.0426 -132.237 22.0426 -4295.83 GPRESSURE: 1271 -4630.68 -139.045 -131.77 -129.893 -4657.14 25.5632 -129.561 24.609 -4270.72 ENERGY: 1271 2526.4884 3587.9561 5631.1763 10.8734 -89203.7164 1804.1460 0.0000 0.0000 0.0000 -75643.0763 0.0000 -75643.0763 -75643.0763 0.0000 -4542.3071 -4519.5143 329585.6008 -4542.3071 -4519.5143 PRESSURE: 1272 -4636.81 -133.846 -128.776 -133.846 -4667.35 26.1289 -128.776 26.1289 -4293.35 GPRESSURE: 1272 -4626.84 -135.516 -129.324 -126.911 -4658.48 28.5677 -126.516 28.4651 -4269.19 ENERGY: 1272 2528.3397 3591.0316 5630.5551 10.8632 -89213.5497 1807.8641 0.0000 0.0000 0.0000 -75644.8960 0.0000 -75644.8960 -75644.8960 0.0000 -4532.5029 -4518.1700 329585.6008 -4532.5029 -4518.1700 PRESSURE: 1273 -4614.54 -134.571 -121.552 -134.571 -4655.43 34.2946 -121.552 34.2946 -4298.15 GPRESSURE: 1273 -4620.05 -128.588 -124.097 -121.079 -4661.84 34.7646 -120.144 36.3086 -4266.93 ENERGY: 1273 2543.4675 3602.1028 5629.5600 11.0949 -89233.3033 1816.2967 0.0000 0.0000 0.0000 -75630.7814 0.0000 -75630.7814 -75630.7814 0.0000 -4522.7073 -4516.2723 329585.6008 -4522.7073 -4516.2723 LINE MINIMIZER BRACKET: DX 0.000898536 0.00179707 DU -1.81969 14.1146 DUDX -5196.23 1327.39 14438.6 PRESSURE: 1274 -4639.7 -133.794 -129.488 -133.794 -4669.24 25.3169 -129.488 25.3169 -4293.56 GPRESSURE: 1274 -4627.56 -136.225 -129.837 -127.514 -4658.17 27.9617 -127.145 27.6937 -4269.46 ENERGY: 1274 2527.6712 3590.2925 5630.6716 10.8587 -89211.5859 1807.1023 0.0000 0.0000 0.0000 -75644.9896 0.0000 -75644.9896 -75644.9896 0.0000 -4534.1661 -4518.3958 329585.6008 -4534.1661 -4518.3958 LINE MINIMIZER BRACKET: DX 0.000720656 0.00017788 DU -1.9133 0.0936116 DUDX -5196.23 34.6963 1327.39 PRESSURE: 1275 -4640.9 -133.762 -129.773 -133.762 -4670.08 24.9834 -129.773 24.9834 -4293.74 GPRESSURE: 1275 -4627.86 -136.5 -130.038 -127.746 -4658.09 27.7141 -127.397 27.3793 -4269.62 ENERGY: 1275 2527.4428 3590.0113 5630.7197 10.8577 -89210.8176 1806.7973 0.0000 0.0000 0.0000 -75644.9887 0.0000 -75644.9887 -75644.9887 0.0000 -4534.9084 -4518.5215 329585.6008 -4534.9084 -4518.5215 LINE MINIMIZER BRACKET: DX 7.20656e-05 0.00017788 DU -0.000883331 0.0936116 DUDX -488.993 34.6963 1327.39 PRESSURE: 1276 -4640.13 -133.796 -129.595 -133.796 -4669.51 25.1906 -129.595 25.1906 -4293.6 GPRESSURE: 1276 -4627.66 -136.341 -129.912 -127.612 -4658.1 27.867 -127.239 27.5746 -4269.49 ENERGY: 1276 2527.5840 3590.1874 5630.6893 10.8583 -89211.2815 1806.9893 0.0000 0.0000 0.0000 -75644.9732 0.0000 -75644.9732 -75644.9732 0.0000 -4534.4139 -4518.4185 329585.6008 -4534.4139 -4518.4185 LINE MINIMIZER BRACKET: DX 2.66264e-05 0.00017788 DU -0.0163884 0.0936116 DUDX -158.866 34.6963 1327.39 PRESSURE: 1277 -4639.74 -133.795 -129.495 -133.795 -4669.27 25.3068 -129.495 25.3068 -4293.57 GPRESSURE: 1277 -4627.57 -136.238 -129.84 -127.524 -4658.17 27.9547 -127.151 27.6846 -4269.47 ENERGY: 1277 2527.6623 3590.2819 5630.6734 10.8586 -89211.5584 1807.0910 0.0000 0.0000 0.0000 -75644.9912 0.0000 -75644.9912 -75644.9912 0.0000 -4534.1943 -4518.4017 329585.6008 -4534.1943 -4518.4017 LINE MINIMIZER BRACKET: DX 2.39638e-05 2.66264e-06 DU -0.0179713 0.00158284 DUDX -158.866 15.3326 34.6963 PRESSURE: 1278 -4639.77 -133.791 -129.506 -133.791 -4669.29 25.2973 -129.506 25.2973 -4293.57 GPRESSURE: 1278 -4627.57 -136.244 -129.848 -127.529 -4658.16 27.9481 -127.161 27.6758 -4269.47 ENERGY: 1278 2527.6544 3590.2724 5630.6750 10.8586 -89211.5274 1807.0808 0.0000 0.0000 0.0000 -75644.9863 0.0000 -75644.9863 -75644.9863 0.0000 -4534.2123 -4518.3995 329585.6008 -4534.2123 -4518.3995 LINE MINIMIZER BRACKET: DX 2.39638e-06 2.66264e-06 DU -0.00489617 0.00158284 DUDX -2.08195 15.3326 34.6963 LINE MINIMIZER REDUCING GRADIENT FROM 15674.7 TO 15.6747 PRESSURE: 1279 -4627.1 -133.375 -134.246 -133.375 -4660.39 23.1201 -134.246 23.1201 -4274.09 GPRESSURE: 1279 -4629.67 -134.755 -133.523 -127.275 -4660.43 23.9365 -131.004 24.0182 -4263.88 ENERGY: 1279 2525.6484 3594.1010 5629.9241 10.8067 -89223.1720 1810.1999 0.0000 0.0000 0.0000 -75652.4919 0.0000 -75652.4919 -75652.4919 0.0000 -4520.5267 -4517.9932 329585.6008 -4520.5267 -4517.9932 PRESSURE: 1280 -4618.71 -132.778 -138.914 -132.778 -4655.96 20.8848 -138.914 20.8848 -4259.26 GPRESSURE: 1280 -4632.27 -133.162 -137.168 -126.921 -4663.14 19.9412 -134.816 20.3423 -4259.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280 2529.7280 3599.8133 5629.2753 10.8520 -89234.8842 1813.7415 0.0000 0.0000 0.0000 -75651.4742 0.0000 -75651.4742 -75651.4742 0.0000 -4511.3096 -4518.1547 329585.6008 -4511.3096 -4518.1547 LINE MINIMIZER BRACKET: DX 0.000745076 0.000745076 DU -7.50558 1.01771 DUDX -15674.7 -4307.72 7090.57 PRESSURE: 1281 -4623.43 -133.172 -136.03 -133.172 -4658.12 22.3208 -136.03 22.3208 -4267.98 GPRESSURE: 1281 -4630.62 -134.162 -134.915 -127.157 -4661.35 22.4643 -132.459 22.6667 -4262.02 ENERGY: 1281 2526.4801 3596.0477 5629.6658 10.8125 -89227.6160 1811.4937 0.0000 0.0000 0.0000 -75653.1163 0.0000 -75653.1163 -75653.1163 0.0000 -4516.5091 -4517.9953 329585.6008 -4516.5091 -4517.9953 LINE MINIMIZER BRACKET: DX 0.000282851 0.000462225 DU -0.624353 1.64206 DUDX -4307.72 15.0542 7090.57 LINE MINIMIZER REDUCING GRADIENT FROM 16858.3 TO 16.8583 PRESSURE: 1282 -4616.87 -131.295 -134.271 -131.295 -4652.06 24.751 -134.271 24.751 -4262.39 GPRESSURE: 1282 -4626.58 -133.399 -134.308 -127.051 -4657.45 23.6156 -132.161 23.3895 -4259.9 ENERGY: 1282 2523.8347 3598.5568 5629.3839 10.7450 -89233.6008 1813.0804 0.0000 0.0000 0.0000 -75657.9999 0.0000 -75657.9999 -75657.9999 0.0000 -4510.4406 -4514.6435 329585.6008 -4510.4406 -4514.6435 PRESSURE: 1283 -4611.65 -129.437 -132.416 -129.437 -4647.18 27.257 -132.416 27.257 -4258.05 GPRESSURE: 1283 -4622.83 -132.666 -133.604 -126.974 -4653.6 24.861 -131.765 24.1915 -4257.94 ENERGY: 1283 2522.8168 3601.5980 5629.1253 10.6931 -89239.6332 1814.7841 0.0000 0.0000 0.0000 -75660.6158 0.0000 -75660.6158 -75660.6158 0.0000 -4505.6266 -4511.4541 329585.6008 -4505.6266 -4511.4541 PRESSURE: 1284 -4605.02 -125.636 -128.746 -125.636 -4640.91 32.0982 -128.746 32.0982 -4253.35 GPRESSURE: 1284 -4615.91 -131.167 -132.237 -126.755 -4645.94 27.2402 -131.007 25.6461 -4254.81 ENERGY: 1284 2525.6701 3609.2776 5628.6781 10.6360 -89251.8492 1818.5527 0.0000 0.0000 0.0000 -75659.0349 0.0000 -75659.0349 -75659.0349 0.0000 -4499.7622 -4505.5553 329585.6008 -4499.7622 -4505.5553 LINE MINIMIZER BRACKET: DX 0.000358025 0.000716049 DU -2.61594 1.58095 DUDX -10484.9 -4100.91 8708.4 PRESSURE: 1285 -4608.98 -128.176 -131.224 -128.176 -4644.65 28.8148 -131.224 28.8148 -4256.01 GPRESSURE: 1285 -4620.54 -132.145 -133.16 -126.872 -4651.12 25.6124 -131.52 24.6451 -4256.88 ENERGY: 1285 2523.0287 3603.8604 5628.9697 10.6677 -89243.6190 1815.9554 0.0000 0.0000 0.0000 -75661.1371 0.0000 -75661.1371 -75661.1371 0.0000 -4503.2146 -4509.5119 329585.6008 -4503.2146 -4509.5119 LINE MINIMIZER BRACKET: DX 0.000232727 0.000483322 DU -0.521224 2.10217 DUDX -4100.91 55.8717 8708.4 PRESSURE: 1286 -4609.23 -128.319 -131.335 -128.319 -4644.85 28.6613 -131.335 28.6613 -4256.2 GPRESSURE: 1286 -4620.76 -132.214 -133.196 -126.897 -4651.33 25.539 -131.534 24.6026 -4257 ENERGY: 1286 2522.9765 3603.6240 5628.9849 10.6700 -89243.2145 1815.8360 0.0000 0.0000 0.0000 -75661.1231 0.0000 -75661.1231 -75661.1231 0.0000 -4503.4260 -4509.6969 329585.6008 -4503.4260 -4509.6969 LINE MINIMIZER BRACKET: DX 2.32727e-05 0.000483322 DU -0.0139283 2.10217 DUDX -360.128 55.8717 8708.4 PRESSURE: 1287 -4609.01 -128.187 -131.236 -128.187 -4644.67 28.7989 -131.236 28.7989 -4256.03 GPRESSURE: 1287 -4620.56 -132.149 -133.165 -126.871 -4651.14 25.6044 -131.522 24.6404 -4256.89 ENERGY: 1287 2523.0231 3603.8367 5628.9712 10.6679 -89243.5804 1815.9434 0.0000 0.0000 0.0000 -75661.1379 0.0000 -75661.1379 -75661.1379 0.0000 -4503.2376 -4509.5325 329585.6008 -4503.2376 -4509.5325 LINE MINIMIZER BRACKET: DX 2.09455e-05 2.32727e-06 DU -0.0148116 0.000883366 DUDX -360.128 14.2521 55.8717 LINE MINIMIZER REDUCING GRADIENT FROM 12996.6 TO 12.9966 PRESSURE: 1288 -4610.07 -126.082 -128.912 -126.082 -4645.56 28.4638 -128.912 28.4638 -4257.2 GPRESSURE: 1288 -4621.87 -130.639 -132.936 -125.971 -4654.09 25.5732 -131.396 24.34 -4256.79 ENERGY: 1288 2520.9554 3605.0475 5628.7767 10.5740 -89248.4152 1817.4503 0.0000 0.0000 0.0000 -75665.6114 0.0000 -75665.6114 -75665.6114 0.0000 -4504.2749 -4510.9153 329585.6008 -4504.2749 -4510.9153 PRESSURE: 1289 -4612.09 -123.949 -126.608 -123.949 -4647.25 28.0467 -126.608 28.0467 -4259.25 GPRESSURE: 1289 -4623.32 -129.114 -132.737 -125.058 -4656.99 25.4897 -131.291 23.9776 -4256.75 ENERGY: 1289 2519.8665 3606.6600 5628.6052 10.5078 -89253.2505 1819.0494 0.0000 0.0000 0.0000 -75668.5616 0.0000 -75668.5616 -75668.5616 0.0000 -4506.1978 -4512.3508 329585.6008 -4506.1978 -4512.3508 PRESSURE: 1290 -4618.74 -119.703 -122.002 -119.703 -4653.65 27.2919 -122.002 27.2919 -4265.93 GPRESSURE: 1290 -4626.31 -126.122 -132.332 -123.269 -4663.27 25.4891 -131.089 23.3891 -4256.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 2520.6274 3611.0896 5628.3309 10.4597 -89262.9899 1822.5323 0.0000 0.0000 0.0000 -75669.9500 0.0000 -75669.9500 -75669.9500 0.0000 -4512.7727 -4515.4448 329585.6008 -4512.7727 -4515.4448 PRESSURE: 1291 -4642.95 -111.149 -112.887 -111.149 -4677.59 25.3106 -112.887 25.3106 -4290.18 GPRESSURE: 1291 -4633.21 -120.268 -131.633 -119.762 -4676.78 25.3236 -130.786 21.9299 -4257.78 ENERGY: 1291 2533.9396 3624.7634 5628.0549 10.7062 -89282.8437 1830.6977 0.0000 0.0000 0.0000 -75654.6819 0.0000 -75654.6819 -75654.6819 0.0000 -4536.9072 -4522.5913 329585.6008 -4536.9072 -4522.5913 LINE MINIMIZER BRACKET: DX 0.000801697 0.00160339 DU -1.38846 15.2682 DUDX -5525.9 1970.42 17081.5 PRESSURE: 1292 -4616.6 -120.823 -123.209 -120.823 -4651.65 27.4822 -123.209 27.4822 -4263.83 GPRESSURE: 1292 -4625.46 -126.903 -132.418 -123.733 -4661.63 25.4656 -131.124 23.5264 -4256.75 ENERGY: 1292 2520.0420 3609.7541 5628.3950 10.4615 -89260.4084 1821.5678 0.0000 0.0000 0.0000 -75670.1881 0.0000 -75670.1881 -75670.1881 0.0000 -4510.6909 -4514.6150 329585.6008 -4510.6909 -4514.6150 LINE MINIMIZER BRACKET: DX 0.00058836 0.000213336 DU -1.62655 0.238087 DUDX -5525.9 -27.4803 1970.42 PRESSURE: 1293 -4616.8 -120.713 -123.094 -120.713 -4651.81 27.4613 -123.094 27.4613 -4264.02 GPRESSURE: 1293 -4625.55 -126.827 -132.415 -123.688 -4661.77 25.4661 -131.126 23.5114 -4256.74 ENERGY: 1293 2520.0880 3609.8825 5628.3883 10.4610 -89260.6585 1821.6630 0.0000 0.0000 0.0000 -75670.1758 0.0000 -75670.1758 -75670.1758 0.0000 -4510.8784 -4514.6883 329585.6008 -4510.8784 -4514.6883 LINE MINIMIZER BRACKET: DX 0.00058836 2.13336e-05 DU -1.62655 0.0123675 DUDX -5525.9 -27.4803 172.208 PRESSURE: 1294 -4616.62 -120.812 -123.198 -120.812 -4651.65 27.4849 -123.198 27.4849 -4263.85 GPRESSURE: 1294 -4625.47 -126.896 -132.418 -123.729 -4661.63 25.4702 -131.125 23.5293 -4256.75 ENERGY: 1294 2520.0465 3609.7668 5628.3943 10.4614 -89260.4295 1821.5773 0.0000 0.0000 0.0000 -75670.1831 0.0000 -75670.1831 -75670.1831 0.0000 -4510.7049 -4514.6176 329585.6008 -4510.7049 -4514.6176 LINE MINIMIZER BRACKET: DX 0.00058836 2.13336e-06 DU -1.62655 0.00502884 DUDX -5525.9 -27.4803 -7.51131 PRESSURE: 1295 -4616.6 -120.823 -123.209 -120.823 -4651.65 27.4822 -123.209 27.4822 -4263.83 GPRESSURE: 1295 -4625.46 -126.903 -132.418 -123.733 -4661.63 25.4656 -131.124 23.5264 -4256.75 ENERGY: 1295 2520.0420 3609.7541 5628.3950 10.4615 -89260.4084 1821.5678 0.0000 0.0000 0.0000 -75670.1881 0.0000 -75670.1881 -75670.1881 0.0000 -4510.6909 -4514.6150 329585.6008 -4510.6909 -4514.6150 LINE MINIMIZER REDUCING GRADIENT FROM 14209.2 TO 14.2092 PRESSURE: 1296 -4611.69 -123.979 -124.399 -123.979 -4658.15 28.294 -124.399 28.294 -4253.12 GPRESSURE: 1296 -4620.92 -128.257 -131.245 -126.18 -4669.68 30.6596 -129.93 28.8104 -4255.9 ENERGY: 1296 2520.1389 3608.4598 5628.0427 10.4481 -89267.8264 1823.6820 0.0000 0.0000 0.0000 -75677.0548 0.0000 -75677.0548 -75677.0548 0.0000 -4507.6551 -4515.4972 329585.6008 -4507.6551 -4515.4972 PRESSURE: 1297 -4610.73 -127.21 -125.356 -127.21 -4668.67 28.8881 -125.356 28.8881 -4246.33 GPRESSURE: 1297 -4616.87 -129.741 -129.858 -128.734 -4678.05 35.7327 -128.507 33.9284 -4255.6 ENERGY: 1297 2525.5727 3608.9116 5627.7631 10.5131 -89275.3534 1826.2162 0.0000 0.0000 0.0000 -75676.3767 0.0000 -75676.3767 -75676.3767 0.0000 -4508.5755 -4516.8386 329585.6008 -4508.5755 -4516.8386 LINE MINIMIZER BRACKET: DX 0.000748339 0.000748339 DU -6.86668 0.678075 DUDX -14209.2 -4171.58 5892.02 PRESSURE: 1298 -4610.84 -125.293 -124.812 -125.293 -4661.98 28.5733 -124.812 28.5733 -4249.79 GPRESSURE: 1298 -4619.22 -128.844 -130.69 -127.209 -4673.06 32.7698 -129.368 30.9391 -4255.64 ENERGY: 1298 2521.7246 3608.4343 5627.9191 10.4656 -89270.8883 1824.6712 0.0000 0.0000 0.0000 -75677.6736 0.0000 -75677.6736 -75677.6736 0.0000 -4507.5355 -4515.9757 329585.6008 -4507.5355 -4515.9757 LINE MINIMIZER BRACKET: DX 0.0003074 0.00044094 DU -0.618834 1.29691 DUDX -4171.58 -41.0426 5892.02 PRESSURE: 1299 -4610.76 -125.477 -124.87 -125.477 -4662.61 28.6066 -124.87 28.6066 -4249.36 GPRESSURE: 1299 -4618.97 -128.927 -130.609 -127.353 -4673.59 33.0671 -129.283 31.2392 -4255.61 ENERGY: 1299 2522.0259 3608.4547 5627.9024 10.4691 -89271.3325 1824.8189 0.0000 0.0000 0.0000 -75677.6613 0.0000 -75677.6613 -75677.6613 0.0000 -4507.5771 -4516.0548 329585.6008 -4507.5771 -4516.0548 LINE MINIMIZER BRACKET: DX 0.0003074 4.4094e-05 DU -0.618834 0.0122774 DUDX -4171.58 -41.0426 551.75 PRESSURE: 1300 -4610.83 -125.311 -124.823 -125.311 -4662.04 28.5804 -124.823 28.5804 -4249.73 GPRESSURE: 1300 -4619.19 -128.852 -130.686 -127.223 -4673.11 32.8032 -129.363 30.9724 -4255.63 TIMING: 1300 CPU: 13.183, 0.00973766/step Wall: 13.183, 0.00973766/step, 0.00730325 hours remaining, 3616.230469 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 2521.7539 3608.4360 5627.9174 10.4659 -89270.9283 1824.6859 0.0000 0.0000 0.0000 -75677.6692 0.0000 -75677.6692 -75677.6692 0.0000 -4507.5340 -4515.9787 329585.6008 -4507.5340 -4515.9787 LINE MINIMIZER BRACKET: DX 0.0003074 4.4094e-06 DU -0.618834 0.00443953 DUDX -4171.58 -41.0426 18.1946 PRESSURE: 1301 -4610.84 -125.295 -124.813 -125.295 -4661.98 28.5735 -124.813 28.5735 -4249.78 GPRESSURE: 1301 -4619.22 -128.845 -130.689 -127.21 -4673.07 32.7727 -129.367 30.942 -4255.64 ENERGY: 1301 2521.7275 3608.4344 5627.9189 10.4656 -89270.8926 1824.6727 0.0000 0.0000 0.0000 -75677.6735 0.0000 -75677.6735 -75677.6735 0.0000 -4507.5357 -4515.9763 329585.6008 -4507.5357 -4515.9763 LINE MINIMIZER BRACKET: DX 0.0003074 4.4094e-07 DU -0.618834 0.000164227 DUDX -4171.58 -41.0426 -35.1133 PRESSURE: 1302 -4610.84 -125.293 -124.812 -125.293 -4661.98 28.5733 -124.812 28.5733 -4249.79 GPRESSURE: 1302 -4619.22 -128.844 -130.69 -127.209 -4673.06 32.7698 -129.368 30.9391 -4255.64 ENERGY: 1302 2521.7246 3608.4343 5627.9191 10.4656 -89270.8883 1824.6712 0.0000 0.0000 0.0000 -75677.6736 0.0000 -75677.6736 -75677.6736 0.0000 -4507.5355 -4515.9757 329585.6008 -4507.5355 -4515.9757 LINE MINIMIZER REDUCING GRADIENT FROM 14567.6 TO 14.5676 PRESSURE: 1303 -4616.82 -126.426 -125.198 -126.426 -4662.56 27.177 -125.198 27.177 -4251.99 GPRESSURE: 1303 -4623.95 -128.561 -129.713 -127.185 -4671.42 31.5935 -128.462 30.4925 -4259.59 ENERGY: 1303 2520.9852 3606.7398 5627.7679 10.4528 -89273.6973 1825.7069 0.0000 0.0000 0.0000 -75682.0447 0.0000 -75682.0447 -75682.0447 0.0000 -4510.4577 -4518.3213 329585.6008 -4510.4577 -4518.3213 PRESSURE: 1304 -4623.9 -127.537 -125.61 -127.537 -4664.17 25.7629 -125.61 25.7629 -4255.23 GPRESSURE: 1304 -4628.91 -128.275 -128.77 -127.157 -4669.89 30.4279 -127.598 30.0442 -4263.7 ENERGY: 1304 2521.5576 3605.4773 5627.6378 10.4552 -89276.5790 1826.8447 0.0000 0.0000 0.0000 -75684.6064 0.0000 -75684.6064 -75684.6064 0.0000 -4514.4321 -4520.8325 329585.6008 -4514.4321 -4520.8325 PRESSURE: 1305 -4641 -129.717 -126.351 -129.717 -4670.36 23.0085 -126.351 23.0085 -4264.79 GPRESSURE: 1305 -4639.13 -127.716 -126.843 -127.094 -4667.04 28.2505 -125.843 29.2804 -4272.38 ENERGY: 1305 2526.6420 3604.2504 5627.4407 10.5056 -89282.4345 1829.4356 0.0000 0.0000 0.0000 -75684.1601 0.0000 -75684.1601 -75684.1601 0.0000 -4525.3825 -4526.1858 329585.6008 -4525.3825 -4526.1858 LINE MINIMIZER BRACKET: DX 0.000364835 0.000729671 DU -2.56171 0.446268 DUDX -9512.21 -4446.61 5717.49 PRESSURE: 1306 -4630.86 -128.458 -125.92 -128.458 -4666.4 24.5346 -125.92 24.5346 -4258.88 GPRESSURE: 1306 -4633.28 -127.977 -127.906 -127.083 -4668.59 29.4398 -126.801 29.6779 -4267.4 ENERGY: 1306 2523.1450 3604.7247 5627.5408 10.4699 -89279.1051 1827.9310 0.0000 0.0000 0.0000 -75685.2937 0.0000 -75685.2937 -75685.2937 0.0000 -4518.7147 -4523.0931 329585.6008 -4518.7147 -4523.0931 LINE MINIMIZER BRACKET: DX 0.000320722 0.000408949 DU -0.687295 1.13356 DUDX -4446.61 14.574 5717.49 PRESSURE: 1307 -4630.13 -128.355 -125.886 -128.355 -4666.15 24.6632 -125.886 24.6632 -4258.49 GPRESSURE: 1307 -4632.84 -127.997 -127.988 -127.078 -4668.73 29.5421 -126.879 29.7197 -4267.04 ENERGY: 1307 2522.9406 3604.7849 5627.5498 10.4679 -89278.8577 1827.8187 0.0000 0.0000 0.0000 -75685.2959 0.0000 -75685.2959 -75685.2959 0.0000 -4518.2590 -4522.8701 329585.6008 -4518.2590 -4522.8701 LINE MINIMIZER BRACKET: DX 0.00028865 3.20722e-05 DU -0.689468 0.00217341 DUDX -4446.61 -431.796 14.574 PRESSURE: 1308 -4630.45 -128.401 -125.901 -128.401 -4666.26 24.6103 -125.901 24.6103 -4258.66 GPRESSURE: 1308 -4633.03 -127.989 -127.953 -127.082 -4668.67 29.5012 -126.847 29.7046 -4267.2 ENERGY: 1308 2523.0277 3604.7585 5627.5459 10.4687 -89278.9657 1827.8671 0.0000 0.0000 0.0000 -75685.2978 0.0000 -75685.2978 -75685.2978 0.0000 -4518.4563 -4522.9676 329585.6008 -4518.4563 -4522.9676 LINE MINIMIZER BRACKET: DX 1.38608e-05 1.82114e-05 DU -0.00192102 0.00409443 DUDX -431.796 -238.919 14.574 PRESSURE: 1309 -4630.55 -128.409 -125.906 -128.409 -4666.29 24.5866 -125.906 24.5866 -4258.72 GPRESSURE: 1309 -4633.09 -127.979 -127.941 -127.076 -4668.65 29.481 -126.835 29.6934 -4267.25 ENERGY: 1309 2523.0576 3604.7497 5627.5446 10.4690 -89278.9987 1827.8836 0.0000 0.0000 0.0000 -75685.2943 0.0000 -75685.2943 -75685.2943 0.0000 -4518.5192 -4522.9963 329585.6008 -4518.5192 -4522.9963 LINE MINIMIZER BRACKET: DX 1.38608e-05 4.6912e-06 DU -0.00192102 0.00350467 DUDX -431.796 -238.919 -173.636 PRESSURE: 1310 -4630.45 -128.401 -125.901 -128.401 -4666.26 24.6104 -125.901 24.6104 -4258.66 GPRESSURE: 1310 -4633.03 -127.989 -127.953 -127.082 -4668.67 29.5012 -126.847 29.7046 -4267.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 2523.0277 3604.7585 5627.5459 10.4687 -89278.9657 1827.8671 0.0000 0.0000 0.0000 -75685.2978 0.0000 -75685.2978 -75685.2978 0.0000 -4518.4563 -4522.9676 329585.6008 -4518.4563 -4522.9676 LINE MINIMIZER REDUCING GRADIENT FROM 14285.6 TO 14.2856 PRESSURE: 1311 -4630.02 -128.595 -127.689 -128.595 -4670.21 27.4921 -127.689 27.4921 -4259.85 GPRESSURE: 1311 -4628.64 -128.243 -129.739 -127.873 -4667.02 29.7982 -128.801 31.4968 -4261.49 ENERGY: 1311 2522.6156 3602.5706 5627.3626 10.5037 -89281.4677 1828.6675 0.0000 0.0000 0.0000 -75689.7477 0.0000 -75689.7477 -75689.7477 0.0000 -4520.0251 -4519.0477 329585.6008 -4520.0251 -4519.0477 PRESSURE: 1312 -4630.56 -128.646 -129.525 -128.646 -4675.15 30.3771 -129.525 30.3771 -4261.83 GPRESSURE: 1312 -4624.35 -128.369 -131.564 -128.528 -4665.46 30.122 -130.811 33.3033 -4255.75 ENERGY: 1312 2523.2035 3600.8164 5627.2029 10.5707 -89283.9815 1829.5754 0.0000 0.0000 0.0000 -75692.6126 0.0000 -75692.6126 -75692.6126 0.0000 -4522.5111 -4515.1856 329585.6008 -4522.5111 -4515.1856 PRESSURE: 1313 -4634.49 -128.683 -133.224 -128.683 -4687.93 35.8808 -133.224 35.8808 -4268.55 GPRESSURE: 1313 -4616.1 -128.599 -135.252 -129.808 -4662.51 30.5799 -134.867 36.692 -4244.55 ENERGY: 1313 2527.3806 3598.6086 5626.9544 10.7987 -89289.1272 1831.7225 0.0000 0.0000 0.0000 -75693.6625 0.0000 -75693.6625 -75693.6625 0.0000 -4530.3243 -4507.7217 329585.6008 -4530.3243 -4507.7217 PRESSURE: 1314 -4653.61 -128.47 -140.929 -128.47 -4725.36 46.5936 -140.929 46.5936 -4292.86 GPRESSURE: 1314 -4600.63 -129.012 -142.922 -132.214 -4657.59 31.4797 -143.324 43.2983 -4223.14 ENERGY: 1314 2547.7632 3599.3930 5626.7413 11.6206 -89299.9019 1837.4087 0.0000 0.0000 0.0000 -75676.9751 0.0000 -75676.9751 -75676.9751 0.0000 -4557.2742 -4493.7874 329585.6008 -4557.2742 -4493.7874 LINE MINIMIZER BRACKET: DX 0.000730106 0.00146021 DU -1.04982 16.6873 DUDX -5733.01 2842.2 20100.6 PRESSURE: 1315 -4632.79 -128.7 -131.997 -128.7 -4683.31 34.0109 -131.997 34.0109 -4265.98 GPRESSURE: 1315 -4618.83 -128.548 -134.029 -129.409 -4663.51 30.374 -133.519 35.5205 -4248.3 ENERGY: 1315 2525.5498 3599.1494 5627.0264 10.7092 -89287.4450 1830.9599 0.0000 0.0000 0.0000 -75694.0503 0.0000 -75694.0503 -75694.0503 0.0000 -4527.3618 -4510.2152 329585.6008 -4527.3618 -4510.2152 LINE MINIMIZER BRACKET: DX 0.000487693 0.000242413 DU -1.43767 0.387845 DUDX -5733.01 -7.73714 2842.2 LINE MINIMIZER REDUCING GRADIENT FROM 12391.5 TO 12.3915 PRESSURE: 1316 -4637.63 -133.053 -134.596 -133.053 -4679.55 31.6104 -134.596 31.6104 -4262.78 GPRESSURE: 1316 -4619.77 -131.662 -135.441 -132.594 -4658.25 28.4579 -135.208 34.9035 -4244.23 ENERGY: 1316 2526.7892 3594.8498 5626.4881 10.7852 -89292.3005 1832.4825 0.0000 0.0000 0.0000 -75700.9057 0.0000 -75700.9057 -75700.9057 0.0000 -4526.6571 -4507.4179 329585.6008 -4526.6571 -4507.4179 PRESSURE: 1317 -4645.78 -137.483 -137.342 -137.483 -4678.92 29.0851 -137.342 29.0851 -4262.57 GPRESSURE: 1317 -4621.01 -134.852 -136.988 -135.843 -4653.02 26.4973 -137.036 34.213 -4240.24 ENERGY: 1317 2531.5884 3591.8396 5626.0204 10.9143 -89297.1787 1834.3863 0.0000 0.0000 0.0000 -75702.4298 0.0000 -75702.4298 -75702.4298 0.0000 -4529.0890 -4504.7548 329585.6008 -4529.0890 -4504.7548 PRESSURE: 1318 -4672.23 -146.077 -143.019 -146.077 -4687.25 23.7762 -143.019 23.7762 -4271.74 GPRESSURE: 1318 -4624.58 -140.942 -140.219 -142.044 -4642.94 22.5425 -140.857 32.7514 -4233.11 ENERGY: 1318 2551.8593 3589.6941 5625.2995 11.3300 -89307.3687 1839.3970 0.0000 0.0000 0.0000 -75689.7888 0.0000 -75689.7888 -75689.7888 0.0000 -4543.7379 -4500.2104 329585.6008 -4543.7379 -4500.2104 LINE MINIMIZER BRACKET: DX 0.000763328 0.00152666 DU -1.52411 12.641 DUDX -5530.02 1346.09 15171.2 PRESSURE: 1319 -4643.82 -136.588 -136.797 -136.588 -4678.77 29.5966 -136.797 29.5966 -4262.36 GPRESSURE: 1319 -4620.68 -134.208 -136.687 -135.187 -4654.04 26.8858 -136.677 34.3512 -4241.03 ENERGY: 1319 2530.3361 3592.3420 5626.1089 10.8841 -89296.1686 1833.9717 0.0000 0.0000 0.0000 -75702.5260 0.0000 -75702.5260 -75702.5260 0.0000 -4528.3171 -4505.2484 329585.6008 -4528.3171 -4505.2484 LINE MINIMIZER BRACKET: DX 0.000609636 0.000153692 DU -1.62036 0.0962552 DUDX -5530.02 -39.9353 1346.09 PRESSURE: 1320 -4644.02 -136.678 -136.843 -136.678 -4678.77 29.5492 -136.843 29.5492 -4262.38 GPRESSURE: 1320 -4620.72 -134.271 -136.709 -135.253 -4653.93 26.851 -136.704 34.3424 -4240.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320 2530.4548 3592.2894 5626.0999 10.8870 -89296.2692 1834.0124 0.0000 0.0000 0.0000 -75702.5258 0.0000 -75702.5258 -75702.5258 0.0000 -4528.3881 -4505.1983 329585.6008 -4528.3881 -4505.1983 LINE MINIMIZER BRACKET: DX 0.000609636 1.53692e-05 DU -1.62036 0.000245014 DUDX -5530.02 -39.9353 98.7051 PRESSURE: 1321 -4643.9 -136.62 -136.817 -136.62 -4678.77 29.5773 -136.817 29.5773 -4262.35 GPRESSURE: 1321 -4620.7 -134.23 -136.698 -135.21 -4654 26.871 -136.69 34.3451 -4240.99 ENERGY: 1321 2530.3783 3592.3231 5626.1057 10.8851 -89296.2021 1833.9862 0.0000 0.0000 0.0000 -75702.5237 0.0000 -75702.5237 -75702.5237 0.0000 -4528.3394 -4505.2276 329585.6008 -4528.3394 -4505.2276 LINE MINIMIZER BRACKET: DX 0.000609636 5.49218e-06 DU -1.62036 0.00228668 DUDX -5530.02 -39.9353 9.63127 LINE MINIMIZER REDUCING GRADIENT FROM 13774.1 TO 13.7741 PRESSURE: 1322 -4633.57 -136.156 -137.074 -136.156 -4672.48 24.8159 -137.074 24.8159 -4262.32 GPRESSURE: 1322 -4610.91 -131.387 -134.426 -130.235 -4654.26 24.0243 -135.226 31.549 -4243.19 ENERGY: 1322 2530.7283 3589.7281 5625.6025 10.7881 -89301.2738 1835.2920 0.0000 0.0000 0.0000 -75709.1347 0.0000 -75709.1347 -75709.1347 0.0000 -4522.7929 -4502.7876 329585.6008 -4522.7929 -4502.7876 PRESSURE: 1323 -4626.99 -135.69 -137.27 -135.69 -4669.49 19.773 -137.27 19.773 -4265.93 GPRESSURE: 1323 -4601.6 -128.56 -132.09 -125.277 -4654.53 20.9686 -133.707 28.5137 -4245.84 ENERGY: 1323 2535.7789 3588.5182 5625.1605 10.7474 -89306.3317 1836.9496 0.0000 0.0000 0.0000 -75709.1770 0.0000 -75709.1770 -75709.1770 0.0000 -4520.8032 -4500.6560 329585.6008 -4520.8032 -4500.6560 PRESSURE: 1324 -4625.69 -134.682 -137.891 -134.682 -4674.25 8.93839 -137.891 8.93839 -4284.08 GPRESSURE: 1324 -4585 -122.907 -127.615 -115.339 -4655.94 14.3139 -130.933 21.838 -4252.54 ENERGY: 1324 2560.0206 3590.2504 5624.4602 10.8397 -89316.8910 1841.3831 0.0000 0.0000 0.0000 -75689.9370 0.0000 -75689.9370 -75689.9370 0.0000 -4528.0065 -4497.8281 329585.6008 -4528.0065 -4497.8281 LINE MINIMIZER BRACKET: DX 0.000709678 0.00141936 DU -0.0423285 19.2401 DUDX -4700.09 4404.5 22737.1 PRESSURE: 1325 -4629.8 -135.907 -137.234 -135.907 -4670.52 22.2623 -137.234 22.2623 -4263.7 GPRESSURE: 1325 -4606.16 -129.941 -133.298 -127.706 -4654.37 22.4693 -134.516 30.0061 -4244.47 ENERGY: 1325 2532.6994 3588.9420 5625.3709 10.7604 -89303.8359 1836.0870 0.0000 0.0000 0.0000 -75709.9761 0.0000 -75709.9761 -75709.9761 0.0000 -4521.3383 -4501.6678 329585.6008 -4521.3383 -4501.6678 LINE MINIMIZER BRACKET: DX 0.00035958 0.000350098 DU -0.84142 0.799092 DUDX -4700.09 -91.2693 4404.5 PRESSURE: 1326 -4629.49 -135.89 -137.231 -135.89 -4670.39 22.0087 -137.231 22.0087 -4263.9 GPRESSURE: 1326 -4605.72 -129.807 -133.173 -127.467 -4654.39 22.3132 -134.427 29.852 -4244.63 ENERGY: 1326 2532.9558 3588.8845 5625.3492 10.7585 -89304.0972 1836.1693 0.0000 0.0000 0.0000 -75709.9799 0.0000 -75709.9799 -75709.9799 0.0000 -4521.2595 -4501.5779 329585.6008 -4521.2595 -4501.5779 LINE MINIMIZER BRACKET: DX 3.50098e-05 0.000315088 DU -0.0037406 0.802832 DUDX -91.2693 357.929 4404.5 PRESSURE: 1327 -4629.6 -135.897 -137.238 -135.897 -4670.44 22.1114 -137.238 22.1114 -4263.83 GPRESSURE: 1327 -4605.89 -129.859 -133.227 -127.559 -4654.38 22.3781 -134.467 29.9164 -4244.57 ENERGY: 1327 2532.8558 3588.9063 5625.3575 10.7592 -89303.9977 1836.1375 0.0000 0.0000 0.0000 -75709.9815 0.0000 -75709.9815 -75709.9815 0.0000 -4521.2902 -4501.6144 329585.6008 -4521.2902 -4501.6144 LINE MINIMIZER BRACKET: DX 2.1529e-05 1.34808e-05 DU -0.00533041 0.00158981 DUDX -91.2693 184.983 357.929 PRESSURE: 1328 -4629.64 -135.9 -137.235 -135.9 -4670.46 22.1397 -137.235 22.1397 -4263.8 GPRESSURE: 1328 -4605.94 -129.877 -133.24 -127.591 -4654.38 22.3943 -134.475 29.9313 -4244.56 ENERGY: 1328 2532.8220 3588.9138 5625.3604 10.7594 -89303.9622 1836.1267 0.0000 0.0000 0.0000 -75709.9799 0.0000 -75709.9799 -75709.9799 0.0000 -4521.2991 -4501.6245 329585.6008 -4521.2991 -4501.6245 LINE MINIMIZER BRACKET: DX 4.60325e-06 1.34808e-05 DU -0.00155698 0.00158981 DUDX 125.992 184.983 357.929 PRESSURE: 1329 -4629.6 -135.897 -137.238 -135.897 -4670.44 22.1114 -137.238 22.1114 -4263.83 GPRESSURE: 1329 -4605.89 -129.859 -133.227 -127.559 -4654.38 22.3781 -134.467 29.9164 -4244.57 ENERGY: 1329 2532.8558 3588.9063 5625.3575 10.7592 -89303.9977 1836.1375 0.0000 0.0000 0.0000 -75709.9815 0.0000 -75709.9815 -75709.9815 0.0000 -4521.2902 -4501.6144 329585.6008 -4521.2902 -4501.6144 LINE MINIMIZER REDUCING GRADIENT FROM 14475.1 TO 14.4751 PRESSURE: 1330 -4628.17 -138.989 -136.797 -138.989 -4661.75 27.0544 -136.797 27.0544 -4255.59 GPRESSURE: 1330 -4610.66 -133.103 -129.982 -129.797 -4652.48 25.3397 -133.089 32.7269 -4236.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 2531.0352 3589.3928 5624.9677 10.5975 -89310.8832 1838.2900 0.0000 0.0000 0.0000 -75716.5999 0.0000 -75716.5999 -75716.5999 0.0000 -4515.1724 -4499.8073 329585.6008 -4515.1724 -4499.8073 PRESSURE: 1331 -4631.01 -142.059 -136.246 -142.059 -4656.83 31.9899 -136.246 31.9899 -4251.38 GPRESSURE: 1331 -4616.1 -136.295 -126.612 -131.975 -4650.94 28.369 -131.614 35.5763 -4228.61 ENERGY: 1331 2533.6639 3591.3877 5624.6531 10.5377 -89317.9907 1840.8173 0.0000 0.0000 0.0000 -75716.9309 0.0000 -75716.9309 -75716.9309 0.0000 -4513.0728 -4498.5524 329585.6008 -4513.0728 -4498.5524 PRESSURE: 1332 -4648.98 -148.54 -134.922 -148.54 -4657.78 41.7896 -134.922 41.7896 -4253.74 GPRESSURE: 1332 -4628.52 -142.95 -119.615 -136.565 -4648.35 34.5405 -128.417 41.3596 -4213.88 ENERGY: 1332 2552.2983 3599.9056 5624.2474 10.7125 -89332.2755 1847.0669 0.0000 0.0000 0.0000 -75698.0448 0.0000 -75698.0448 -75698.0448 0.0000 -4520.1634 -4496.9144 329585.6008 -4520.1634 -4496.9144 LINE MINIMIZER BRACKET: DX 0.000680905 0.00136181 DU -0.330962 18.886 DUDX -5100.43 4297.47 23205.6 PRESSURE: 1333 -4629.22 -140.655 -136.537 -140.655 -4658.65 29.7857 -136.537 29.7857 -4252.85 GPRESSURE: 1333 -4613.59 -134.842 -128.169 -130.976 -4651.67 27.0075 -132.319 34.3016 -4232.06 ENERGY: 1333 2531.9324 3590.3050 5624.7852 10.5522 -89314.8189 1839.6346 0.0000 0.0000 0.0000 -75717.6095 0.0000 -75717.6095 -75717.6095 0.0000 -4513.5764 -4499.1075 329585.6008 -4513.5764 -4499.1075 LINE MINIMIZER BRACKET: DX 0.000375046 0.000305858 DU -1.00953 0.678569 DUDX -5100.43 72.7285 4297.47 PRESSURE: 1334 -4629.09 -140.495 -136.561 -140.495 -4658.92 29.5408 -136.561 29.5408 -4253.09 GPRESSURE: 1334 -4613.32 -134.675 -128.349 -130.865 -4651.75 26.8693 -132.394 34.1734 -4232.49 ENERGY: 1334 2531.7819 3590.1932 5624.8024 10.5554 -89314.4382 1839.4950 0.0000 0.0000 0.0000 -75717.6104 0.0000 -75717.6104 -75717.6104 0.0000 -4513.7000 -4499.1881 329585.6008 -4513.7000 -4499.1881 LINE MINIMIZER BRACKET: DX 0.000337542 3.75046e-05 DU -1.01049 0.000955306 DUDX -5100.43 -444.792 72.7285 PRESSURE: 1335 -4629.16 -140.573 -136.555 -140.573 -4658.8 29.6527 -136.555 29.6527 -4252.99 GPRESSURE: 1335 -4613.46 -134.756 -128.268 -130.92 -4651.72 26.9313 -132.363 34.2313 -4232.3 ENERGY: 1335 2531.8514 3590.2455 5624.7942 10.5538 -89314.6259 1839.5609 0.0000 0.0000 0.0000 -75717.6201 0.0000 -75717.6201 -75717.6201 0.0000 -4513.6491 -4499.1585 329585.6008 -4513.6491 -4499.1585 LINE MINIMIZER BRACKET: DX 1.77366e-05 1.9768e-05 DU -0.00969812 0.0106534 DUDX -444.792 -200.075 72.7285 PRESSURE: 1336 -4629.18 -140.579 -136.551 -140.579 -4658.78 29.6657 -136.551 29.6657 -4252.98 GPRESSURE: 1336 -4613.48 -134.762 -128.254 -130.923 -4651.72 26.9367 -132.357 34.2357 -4232.28 ENERGY: 1336 2531.8621 3590.2535 5624.7930 10.5536 -89314.6589 1839.5708 0.0000 0.0000 0.0000 -75717.6258 0.0000 -75717.6258 -75717.6258 0.0000 -4513.6471 -4499.1595 329585.6008 -4513.6471 -4499.1595 LINE MINIMIZER BRACKET: DX 2.67598e-06 1.7092e-05 DU -0.00570096 0.0163544 DUDX -200.075 -163.155 72.7285 PRESSURE: 1337 -4629.18 -140.587 -136.554 -140.587 -4658.77 29.6782 -136.554 29.6782 -4252.96 GPRESSURE: 1337 -4613.49 -134.77 -128.25 -130.928 -4651.71 26.9442 -132.357 34.243 -4232.25 ENERGY: 1337 2531.8690 3590.2586 5624.7922 10.5535 -89314.6730 1839.5772 0.0000 0.0000 0.0000 -75717.6225 0.0000 -75717.6225 -75717.6225 0.0000 -4513.6377 -4499.1522 329585.6008 -4513.6377 -4499.1522 LINE MINIMIZER BRACKET: DX 2.67598e-06 1.7092e-06 DU -0.00570096 0.00328613 DUDX -200.075 -163.155 -139.619 PRESSURE: 1338 -4629.18 -140.579 -136.551 -140.579 -4658.78 29.6657 -136.551 29.6657 -4252.98 GPRESSURE: 1338 -4613.48 -134.762 -128.254 -130.923 -4651.72 26.9367 -132.357 34.2357 -4232.28 ENERGY: 1338 2531.8621 3590.2535 5624.7930 10.5536 -89314.6589 1839.5708 0.0000 0.0000 0.0000 -75717.6258 0.0000 -75717.6258 -75717.6258 0.0000 -4513.6471 -4499.1595 329585.6008 -4513.6471 -4499.1595 LINE MINIMIZER REDUCING GRADIENT FROM 13927.8 TO 13.9278 PRESSURE: 1339 -4619.41 -140.665 -133.095 -140.665 -4653.15 30.6828 -133.095 30.6828 -4249.04 GPRESSURE: 1339 -4612.92 -137.747 -125.412 -133.071 -4649.15 25.3121 -130.728 31.0578 -4230.74 ENERGY: 1339 2528.7967 3592.8618 5624.4347 10.4847 -89322.3277 1841.6610 0.0000 0.0000 0.0000 -75724.0888 0.0000 -75724.0888 -75724.0888 0.0000 -4507.2010 -4497.6042 329585.6008 -4507.2010 -4497.6042 PRESSURE: 1340 -4613.52 -140.863 -129.701 -140.863 -4651.11 31.5686 -129.701 31.5686 -4248.85 GPRESSURE: 1340 -4612.86 -140.767 -122.582 -135.24 -4646.95 23.6806 -129.118 27.8528 -4229.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 2530.3134 3596.8384 5624.1324 10.4545 -89330.1487 1844.0930 0.0000 0.0000 0.0000 -75724.3170 0.0000 -75724.3170 -75724.3170 0.0000 -4504.4926 -4496.5017 329585.6008 -4504.4926 -4496.5017 PRESSURE: 1341 -4613.33 -141.697 -122.731 -141.697 -4657.81 32.6994 -122.731 32.6994 -4258.93 GPRESSURE: 1341 -4614.29 -147.014 -116.596 -139.776 -4643.55 20.1643 -125.571 21.1162 -4228.27 ENERGY: 1341 2547.1189 3608.9037 5623.6964 10.5108 -89346.0737 1850.0472 0.0000 0.0000 0.0000 -75705.7967 0.0000 -75705.7967 -75705.7967 0.0000 -4510.0209 -4495.3685 329585.6008 -4510.0209 -4495.3685 LINE MINIMIZER BRACKET: DX 0.000693591 0.00138718 DU -0.228148 18.5203 DUDX -4890.59 4173.43 22419.1 PRESSURE: 1342 -4615.87 -140.733 -131.254 -140.733 -4651.58 31.1648 -131.254 31.1648 -4248.48 GPRESSURE: 1342 -4612.93 -139.34 -123.879 -134.203 -4647.91 24.4308 -129.851 29.3315 -4230.13 ENERGY: 1342 2529.0405 3594.8251 5624.2655 10.4636 -89326.5261 1842.9224 0.0000 0.0000 0.0000 -75725.0090 0.0000 -75725.0090 -75725.0090 0.0000 -4505.3090 -4496.9868 329585.6008 -4505.3090 -4496.9868 LINE MINIMIZER BRACKET: DX 0.000372132 0.000321459 DU -0.920138 0.69199 DUDX -4890.59 -31.5718 4173.43 PRESSURE: 1343 -4615.61 -140.751 -131.098 -140.751 -4651.49 31.2105 -131.098 31.2105 -4248.48 GPRESSURE: 1343 -4612.93 -139.489 -123.749 -134.313 -4647.79 24.36 -129.778 29.1885 -4230.08 ENERGY: 1343 2529.1235 3595.0132 5624.2517 10.4623 -89326.8852 1843.0361 0.0000 0.0000 0.0000 -75724.9985 0.0000 -75724.9985 -75724.9985 0.0000 -4505.1894 -4496.9327 329585.6008 -4505.1894 -4496.9327 LINE MINIMIZER BRACKET: DX 0.000372132 3.21459e-05 DU -0.920138 0.0105075 DUDX -4890.59 -31.5718 388.737 PRESSURE: 1344 -4615.84 -140.732 -131.239 -140.732 -4651.58 31.1686 -131.239 31.1686 -4248.47 GPRESSURE: 1344 -4612.93 -139.352 -123.866 -134.211 -4647.9 24.4233 -129.844 29.3163 -4230.12 ENERGY: 1344 2529.0483 3594.8438 5624.2641 10.4635 -89326.5637 1842.9337 0.0000 0.0000 0.0000 -75725.0101 0.0000 -75725.0101 -75725.0101 0.0000 -4505.2987 -4496.9834 329585.6008 -4505.2987 -4496.9834 LINE MINIMIZER BRACKET: DX 3.21459e-06 2.89313e-05 DU -0.00116837 0.0116759 DUDX -31.5718 10.4576 388.737 LINE MINIMIZER REDUCING GRADIENT FROM 13907.2 TO 13.9072 PRESSURE: 1345 -4609.66 -137.976 -131.101 -137.976 -4649.58 31.9832 -131.101 31.9832 -4247.21 GPRESSURE: 1345 -4613.08 -138.745 -126.49 -132.656 -4647.32 26.0397 -132.121 28.7154 -4235.8 ENERGY: 1345 2527.1102 3598.6734 5623.6732 10.4658 -89335.9878 1844.5414 0.0000 0.0000 0.0000 -75731.5238 0.0000 -75731.5238 -75731.5238 0.0000 -4502.1479 -4498.7326 329585.6008 -4502.1479 -4498.7326 PRESSURE: 1346 -4607.61 -135.332 -130.895 -135.332 -4651.19 32.5868 -130.895 32.5868 -4249.44 GPRESSURE: 1346 -4614.11 -138.166 -129.011 -131.106 -4647.12 27.5296 -134.291 27.9733 -4241.76 ENERGY: 1346 2529.0852 3603.8503 5623.1432 10.5196 -89345.6488 1846.4941 0.0000 0.0000 0.0000 -75732.5565 0.0000 -75732.5565 -75732.5565 0.0000 -4502.7453 -4500.9967 329585.6008 -4502.7453 -4500.9967 PRESSURE: 1347 -4615.23 -130.178 -130.781 -130.178 -4664.68 33.4278 -130.781 33.4278 -4264.56 GPRESSURE: 1347 -4618.03 -136.879 -134.281 -127.866 -4647.33 30.3754 -138.809 26.3504 -4254.66 ENERGY: 1347 2544.8133 3618.2399 5622.2657 10.7859 -89365.4242 1851.4993 0.0000 0.0000 0.0000 -75717.8202 0.0000 -75717.8202 -75717.8202 0.0000 -4514.8237 -4506.6734 329585.6008 -4514.8237 -4506.6734 LINE MINIMIZER BRACKET: DX 0.000679271 0.00135854 DU -1.03265 14.7363 DUDX -5664.52 2606.95 19272 PRESSURE: 1348 -4607.88 -136.187 -130.947 -136.187 -4650.3 32.4057 -130.947 32.4057 -4248.36 GPRESSURE: 1348 -4613.76 -138.374 -128.206 -131.624 -4647.16 27.0591 -133.597 28.2079 -4239.85 ENERGY: 1348 2528.0382 3602.0699 5623.3040 10.4969 -89342.5966 1845.8392 0.0000 0.0000 0.0000 -75732.8484 0.0000 -75732.8484 -75732.8484 0.0000 -4502.1815 -4500.2576 329585.6008 -4502.1815 -4500.2576 LINE MINIMIZER BRACKET: DX 0.000464739 0.000214532 DU -1.32457 0.291921 DUDX -5664.52 -9.24801 2606.95 LINE MINIMIZER REDUCING GRADIENT FROM 13262.4 TO 13.2624 PRESSURE: 1349 -4606.08 -137.666 -130.381 -137.666 -4651.01 27.7091 -130.381 27.7091 -4239.23 GPRESSURE: 1349 -4611.55 -140.682 -130.738 -134.525 -4651.35 24.7304 -133.571 26.3226 -4233.73 ENERGY: 1349 2525.3670 3605.7383 5622.6974 10.5961 -89350.4312 1846.6608 0.0000 0.0000 0.0000 -75739.3717 0.0000 -75739.3717 -75739.3717 0.0000 -4498.7747 -4498.8781 329585.6008 -4498.7747 -4498.8781 PRESSURE: 1350 -4607.8 -139.05 -129.979 -139.05 -4655.06 22.9993 -129.979 22.9993 -4233.54 GPRESSURE: 1350 -4609.71 -142.865 -133.389 -137.297 -4655.85 22.4813 -133.655 24.5071 -4228.01 TIMING: 1350 CPU: 13.661, 0.0095586/step Wall: 13.661, 0.00955858/step, 0.00703618 hours remaining, 3616.230469 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 2526.1228 3610.7911 5622.1694 10.7855 -89358.4038 1847.8162 0.0000 0.0000 0.0000 -75740.7187 0.0000 -75740.7187 -75740.7187 0.0000 -4498.7999 -4497.8562 329585.6008 -4498.7999 -4497.8562 PRESSURE: 1351 -4621.66 -141.625 -129.649 -141.625 -4672.79 13.2405 -129.649 13.2405 -4232.12 GPRESSURE: 1351 -4607.02 -146.985 -139.004 -142.571 -4665.33 17.8733 -134.14 20.8111 -4217.45 ENERGY: 1351 2537.9398 3625.0502 5621.3511 11.4287 -89374.5743 1851.1926 0.0000 0.0000 0.0000 -75727.6120 0.0000 -75727.6120 -75727.6120 0.0000 -4508.8585 -4496.5995 329585.6008 -4508.8585 -4496.5995 LINE MINIMIZER BRACKET: DX 0.000686423 0.00137285 DU -1.34707 13.1067 DUDX -5701.14 1881.76 17144.3 PRESSURE: 1352 -4607.1 -138.715 -130.084 -138.715 -4653.78 24.1618 -130.084 24.1618 -4234.62 GPRESSURE: 1352 -4610.17 -142.337 -132.751 -136.625 -4654.73 23.0397 -133.643 24.949 -4229.38 ENERGY: 1352 2525.6209 3609.4264 5622.2913 10.7309 -89356.4584 1847.5018 0.0000 0.0000 0.0000 -75740.8870 0.0000 -75740.8870 -75740.8870 0.0000 -4498.4993 -4498.0942 329585.6008 -4498.4993 -4498.0942 LINE MINIMIZER BRACKET: DX 0.000518419 0.000168004 DU -1.51537 0.168304 DUDX -5701.14 23.4908 1881.76 PRESSURE: 1353 -4606.88 -138.619 -130.109 -138.619 -4653.38 24.5191 -130.109 24.5191 -4235 GPRESSURE: 1353 -4610.27 -142.18 -132.546 -136.425 -4654.35 23.2111 -133.632 25.0873 -4229.81 ENERGY: 1353 2525.5075 3609.0221 5622.3299 10.7151 -89355.8332 1847.4089 0.0000 0.0000 0.0000 -75740.8496 0.0000 -75740.8496 -75740.8496 0.0000 -4498.4167 -4498.1425 329585.6008 -4498.4167 -4498.1425 LINE MINIMIZER BRACKET: DX 5.18419e-05 0.000168004 DU -0.037401 0.168304 DUDX -549.539 23.4908 1881.76 PRESSURE: 1354 -4607.08 -138.708 -130.09 -138.708 -4653.72 24.1994 -130.09 24.1994 -4234.65 GPRESSURE: 1354 -4610.19 -142.323 -132.734 -136.607 -4654.67 23.0582 -133.645 24.9644 -4229.42 ENERGY: 1354 2525.6087 3609.3856 5622.2952 10.7293 -89356.3907 1847.4924 0.0000 0.0000 0.0000 -75740.8795 0.0000 -75740.8795 -75740.8795 0.0000 -4498.4842 -4498.0930 329585.6008 -4498.4842 -4498.0930 LINE MINIMIZER BRACKET: DX 5.18419e-06 0.000168004 DU -0.0075305 0.168304 DUDX -33.7928 23.4908 1881.76 PRESSURE: 1355 -4607.1 -138.715 -130.083 -138.715 -4653.77 24.1669 -130.083 24.1669 -4234.63 GPRESSURE: 1355 -4610.17 -142.337 -132.748 -136.624 -4654.73 23.0431 -133.642 24.9518 -4229.39 ENERGY: 1355 2525.6197 3609.4224 5622.2917 10.7307 -89356.4536 1847.5008 0.0000 0.0000 0.0000 -75740.8883 0.0000 -75740.8883 -75740.8883 0.0000 -4498.5001 -4498.0964 329585.6008 -4498.5001 -4498.0964 LINE MINIMIZER BRACKET: DX 4.66577e-06 5.18419e-07 DU -0.0088057 0.0012752 DUDX -33.7928 17.7672 23.4908 PRESSURE: 1356 -4607.1 -138.717 -130.083 -138.717 -4653.77 24.1716 -130.083 24.1716 -4234.63 GPRESSURE: 1356 -4610.18 -142.337 -132.746 -136.624 -4654.72 23.0459 -133.642 24.9543 -4229.39 ENERGY: 1356 2525.6186 3609.4187 5622.2921 10.7306 -89356.4482 1847.5000 0.0000 0.0000 0.0000 -75740.8883 0.0000 -75740.8883 -75740.8883 0.0000 -4498.4996 -4498.0970 329585.6008 -4498.4996 -4498.0970 LINE MINIMIZER BRACKET: DX 4.1992e-06 4.66577e-07 DU -0.00881991 1.42109e-05 DUDX -33.7928 12.6181 17.7672 LINE MINIMIZER REDUCING GRADIENT FROM 12979.9 TO 12.9799 PRESSURE: 1357 -4606.38 -141.845 -125.552 -141.845 -4655.58 27.3909 -125.552 27.3909 -4239.89 GPRESSURE: 1357 -4608.37 -146.646 -129.419 -140.698 -4659.01 26.2886 -128.159 28.8475 -4236.13 ENERGY: 1357 2523.1342 3610.4173 5621.8095 10.8297 -89362.3497 1849.1482 0.0000 0.0000 0.0000 -75747.0108 0.0000 -75747.0108 -75747.0108 0.0000 -4500.6151 -4501.1714 329585.6008 -4500.6151 -4501.1714 PRESSURE: 1358 -4608.95 -144.975 -120.948 -144.975 -4660.28 30.486 -120.948 30.486 -4248.72 GPRESSURE: 1358 -4606.79 -150.964 -126.014 -144.765 -4663.28 29.5416 -122.602 32.7471 -4243.43 ENERGY: 1358 2524.4643 3612.7862 5621.3847 10.9794 -89368.3036 1851.1311 0.0000 0.0000 0.0000 -75747.5580 0.0000 -75747.5580 -75747.5580 0.0000 -4505.9832 -4504.4990 329585.6008 -4505.9832 -4504.4990 PRESSURE: 1359 -4624.29 -151.087 -111.603 -151.087 -4678.89 35.9007 -111.603 35.9007 -4277.36 GPRESSURE: 1359 -4604.67 -159.485 -119.035 -152.777 -4672.31 35.658 -111.318 40.1544 -4259.88 ENERGY: 1359 2538.6073 3621.6437 5620.7093 11.4358 -89380.7437 1856.1716 0.0000 0.0000 0.0000 -75732.1759 0.0000 -75732.1759 -75732.1759 0.0000 -4526.8441 -4512.2891 329585.6008 -4526.8441 -4512.2891 LINE MINIMIZER BRACKET: DX 0.000682698 0.0013654 DU -0.547152 15.382 DUDX -4952.73 3109 19378.9 PRESSURE: 1360 -4607.53 -143.699 -122.759 -143.699 -4658.1 29.3088 -122.759 29.3088 -4244.79 GPRESSURE: 1360 -4607.39 -149.212 -127.35 -143.117 -4661.62 28.2907 -124.791 31.2342 -4240.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360 2523.4783 3611.6802 5621.5467 10.9138 -89365.9425 1850.3017 0.0000 0.0000 0.0000 -75748.0218 0.0000 -75748.0218 -75748.0218 0.0000 -4503.4750 -4503.1623 329585.6008 -4503.4750 -4503.1623 LINE MINIMIZER BRACKET: DX 0.000411309 0.000271389 DU -1.01099 0.463841 DUDX -4952.73 -100.437 3109 PRESSURE: 1361 -4607.63 -143.842 -122.579 -143.842 -4658.26 29.4417 -122.579 29.4417 -4245.13 GPRESSURE: 1361 -4607.3 -149.403 -127.217 -143.298 -4661.75 28.4309 -124.573 31.3992 -4240.74 ENERGY: 1361 2523.5497 3611.7811 5621.5301 10.9200 -89366.1517 1850.3822 0.0000 0.0000 0.0000 -75747.9887 0.0000 -75747.9887 -75747.9887 0.0000 -4503.6717 -4503.2641 329585.6008 -4503.6717 -4503.2641 LINE MINIMIZER BRACKET: DX 0.000411309 2.71389e-05 DU -1.01099 0.0330705 DUDX -4952.73 -100.437 220.162 PRESSURE: 1362 -4607.55 -143.712 -122.735 -143.712 -4658.12 29.319 -122.735 29.319 -4244.83 GPRESSURE: 1362 -4607.39 -149.229 -127.331 -143.133 -4661.64 28.3019 -124.763 31.2479 -4240.5 ENERGY: 1362 2523.4852 3611.6902 5621.5450 10.9144 -89365.9668 1850.3097 0.0000 0.0000 0.0000 -75748.0223 0.0000 -75748.0223 -75748.0223 0.0000 -4503.4983 -4503.1763 329585.6008 -4503.4983 -4503.1763 LINE MINIMIZER BRACKET: DX 2.71389e-06 2.4425e-05 DU -0.000467323 0.0335378 DUDX -100.437 -68.3784 220.162 PRESSURE: 1363 -4607.55 -143.724 -122.715 -143.724 -4658.14 29.3324 -122.715 29.3324 -4244.86 GPRESSURE: 1363 -4607.37 -149.245 -127.316 -143.148 -4661.66 28.316 -124.74 31.264 -4240.53 ENERGY: 1363 2523.4914 3611.6992 5621.5435 10.9149 -89365.9853 1850.3170 0.0000 0.0000 0.0000 -75748.0192 0.0000 -75748.0192 -75748.0192 0.0000 -4503.5155 -4503.1853 329585.6008 -4503.5155 -4503.1853 LINE MINIMIZER BRACKET: DX 2.71389e-06 2.4425e-06 DU -0.000467323 0.00301378 DUDX -100.437 -68.3784 -39.5523 PRESSURE: 1364 -4607.55 -143.712 -122.735 -143.712 -4658.12 29.319 -122.735 29.319 -4244.83 GPRESSURE: 1364 -4607.39 -149.229 -127.331 -143.133 -4661.64 28.3019 -124.763 31.2479 -4240.5 ENERGY: 1364 2523.4852 3611.6902 5621.5450 10.9144 -89365.9668 1850.3097 0.0000 0.0000 0.0000 -75748.0223 0.0000 -75748.0223 -75748.0223 0.0000 -4503.4983 -4503.1763 329585.6008 -4503.4983 -4503.1763 LINE MINIMIZER REDUCING GRADIENT FROM 12783.6 TO 12.7836 PRESSURE: 1365 -4604.28 -133.804 -126.26 -133.804 -4658.09 24.3667 -126.26 24.3667 -4230.46 GPRESSURE: 1365 -4607.86 -140.347 -129.771 -133.97 -4661.37 22.7406 -127.724 24.8754 -4235.01 ENERGY: 1365 2523.4636 3609.3845 5621.1164 10.8884 -89370.6460 1851.7789 0.0000 0.0000 0.0000 -75754.0140 0.0000 -75754.0140 -75754.0140 0.0000 -4497.6099 -4501.4126 329585.6008 -4497.6099 -4501.4126 PRESSURE: 1366 -4604.38 -123.73 -129.651 -123.73 -4661.02 19.3825 -129.651 19.3825 -4219.65 GPRESSURE: 1366 -4608.73 -131.255 -132.043 -124.615 -4661.21 17.2487 -130.524 18.5497 -4230.11 ENERGY: 1366 2527.1491 3608.3629 5620.7461 10.9133 -89375.5367 1853.6136 0.0000 0.0000 0.0000 -75754.7516 0.0000 -75754.7516 -75754.7516 0.0000 -4495.0123 -4500.0167 329585.6008 -4495.0123 -4500.0167 PRESSURE: 1367 -4614.21 -103.477 -136.051 -103.477 -4675.74 9.19914 -136.051 9.19914 -4207.74 GPRESSURE: 1367 -4611.17 -112.911 -136.065 -105.721 -4661.22 6.31006 -135.616 5.90952 -4221.15 ENERGY: 1367 2545.6371 3610.1732 5620.1799 11.1141 -89385.6314 1858.4570 0.0000 0.0000 0.0000 -75740.0701 0.0000 -75740.0701 -75740.0701 0.0000 -4499.2322 -4497.8480 329585.6008 -4499.2322 -4497.8480 LINE MINIMIZER BRACKET: DX 0.000680008 0.00136002 DU -0.73763 14.6815 DUDX -4974.14 2849.97 18590.6 PRESSURE: 1368 -4603.89 -127.394 -128.458 -127.394 -4659.56 21.2381 -128.458 21.2381 -4223.14 GPRESSURE: 1368 -4608.31 -134.565 -131.259 -128.022 -4661.2 19.2803 -129.548 20.8808 -4231.81 ENERGY: 1368 2525.3864 3608.5846 5620.8735 10.8984 -89373.7029 1852.9058 0.0000 0.0000 0.0000 -75755.0541 0.0000 -75755.0541 -75755.0541 0.0000 -4495.5294 -4500.4367 329585.6008 -4495.5294 -4500.4367 LINE MINIMIZER BRACKET: DX 0.000433738 0.00024627 DU -1.04007 0.302441 DUDX -4974.14 13.8322 2849.97 PRESSURE: 1369 -4603.86 -128.022 -128.252 -128.022 -4659.36 21.5439 -128.252 21.5439 -4223.84 GPRESSURE: 1369 -4608.25 -135.129 -131.124 -128.604 -4661.21 19.6184 -129.38 21.2695 -4232.14 ENERGY: 1369 2525.1263 3608.6411 5620.8967 10.8965 -89373.3990 1852.7863 0.0000 0.0000 0.0000 -75755.0520 0.0000 -75755.0520 -75755.0520 0.0000 -4495.6839 -4500.5345 329585.6008 -4495.6839 -4500.5345 LINE MINIMIZER BRACKET: DX 4.33738e-05 0.00024627 DU -0.00208824 0.302441 DUDX -485.127 13.8322 2849.97 PRESSURE: 1370 -4603.87 -127.456 -128.431 -127.456 -4659.54 21.2741 -128.431 21.2741 -4223.24 GPRESSURE: 1370 -4608.29 -134.619 -131.24 -128.078 -4661.21 19.3195 -129.526 20.9261 -4231.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 2525.3567 3608.5906 5620.8761 10.8982 -89373.6733 1852.8924 0.0000 0.0000 0.0000 -75755.0593 0.0000 -75755.0593 -75755.0593 0.0000 -4495.5512 -4500.4528 329585.6008 -4495.5512 -4500.4528 LINE MINIMIZER BRACKET: DX 3.85337e-05 4.8401e-06 DU -0.00732741 0.00523917 DUDX -485.127 -41.8863 13.8322 PRESSURE: 1371 -4603.88 -127.451 -128.434 -127.451 -4659.55 21.2702 -128.434 21.2702 -4223.23 GPRESSURE: 1371 -4608.3 -134.615 -131.242 -128.073 -4661.21 19.3152 -129.529 20.9215 -4231.86 ENERGY: 1371 2525.3596 3608.5900 5620.8758 10.8982 -89373.6793 1852.8938 0.0000 0.0000 0.0000 -75755.0618 0.0000 -75755.0618 -75755.0618 0.0000 -4495.5524 -4500.4546 329585.6008 -4495.5524 -4500.4546 LINE MINIMIZER BRACKET: DX 4.8401e-07 4.35609e-06 DU -0.00246313 0.0077023 DUDX -41.8863 -36.3328 13.8322 PRESSURE: 1372 -4603.89 -127.45 -128.437 -127.45 -4659.55 21.2659 -128.437 21.2659 -4223.22 GPRESSURE: 1372 -4608.3 -134.614 -131.244 -128.072 -4661.21 19.3106 -129.531 20.9164 -4231.85 ENERGY: 1372 2525.3623 3608.5895 5620.8756 10.8983 -89373.6824 1852.8950 0.0000 0.0000 0.0000 -75755.0618 0.0000 -75755.0618 -75755.0618 0.0000 -4495.5510 -4500.4537 329585.6008 -4495.5510 -4500.4537 LINE MINIMIZER BRACKET: DX 4.35609e-07 3.92048e-06 DU -3.02631e-05 0.00773256 DUDX -36.3328 -31.2879 13.8322 PRESSURE: 1373 -4603.89 -127.444 -128.44 -127.444 -4659.55 21.2616 -128.44 21.2616 -4223.21 GPRESSURE: 1373 -4608.3 -134.609 -131.246 -128.067 -4661.2 19.3061 -129.534 20.9114 -4231.85 ENERGY: 1373 2525.3647 3608.5890 5620.8754 10.8983 -89373.6836 1852.8961 0.0000 0.0000 0.0000 -75755.0601 0.0000 -75755.0601 -75755.0601 0.0000 -4495.5479 -4500.4511 329585.6008 -4495.5479 -4500.4511 LINE MINIMIZER BRACKET: DX 4.35609e-07 3.92048e-07 DU -3.02631e-05 0.00168428 DUDX -36.3328 -31.2879 -26.7951 PRESSURE: 1374 -4603.89 -127.45 -128.437 -127.45 -4659.55 21.2659 -128.437 21.2659 -4223.22 GPRESSURE: 1374 -4608.3 -134.614 -131.244 -128.072 -4661.21 19.3106 -129.531 20.9164 -4231.85 ENERGY: 1374 2525.3623 3608.5895 5620.8756 10.8983 -89373.6824 1852.8950 0.0000 0.0000 0.0000 -75755.0618 0.0000 -75755.0618 -75755.0618 0.0000 -4495.5511 -4500.4537 329585.6008 -4495.5511 -4500.4537 LINE MINIMIZER REDUCING GRADIENT FROM 13836.3 TO 13.8363 PRESSURE: 1375 -4602.65 -129.85 -124.843 -129.85 -4660.25 18.2298 -124.843 18.2298 -4222.96 GPRESSURE: 1375 -4606.52 -136.639 -126.305 -131.812 -4659.99 18.5099 -126.493 17.9096 -4230.48 ENERGY: 1375 2525.6613 3605.2301 5620.5514 10.8365 -89377.9025 1854.1719 0.0000 0.0000 0.0000 -75761.4513 0.0000 -75761.4513 -75761.4513 0.0000 -4495.2861 -4498.9948 329585.6008 -4495.2861 -4498.9948 PRESSURE: 1376 -4604.93 -132.019 -121.329 -132.019 -4664.47 15.2237 -121.329 15.2237 -4226.29 GPRESSURE: 1376 -4605.09 -138.47 -121.452 -135.341 -4659.24 17.8983 -123.54 15.0858 -4229.57 ENERGY: 1376 2529.2023 3603.0804 5620.2935 10.8534 -89382.4412 1855.8468 0.0000 0.0000 0.0000 -75763.1648 0.0000 -75763.1648 -75763.1648 0.0000 -4498.5620 -4497.9677 329585.6008 -4498.5620 -4497.9677 PRESSURE: 1377 -4620.12 -136.139 -114.395 -136.139 -4681.94 8.83547 -114.395 8.83547 -4242.82 GPRESSURE: 1377 -4603.44 -142.022 -111.849 -142.27 -4657.56 16.7284 -117.737 9.48162 -4228.26 ENERGY: 1377 2546.0484 3602.4049 5619.9753 11.1301 -89391.9244 1860.5176 0.0000 0.0000 0.0000 -75751.8481 0.0000 -75751.8481 -75751.8481 0.0000 -4514.9612 -4496.4241 329585.6008 -4514.9612 -4496.4241 LINE MINIMIZER BRACKET: DX 0.000644171 0.00128834 DU -1.71351 11.3167 DUDX -6358.22 1167.35 16423 PRESSURE: 1378 -4604.43 -131.708 -121.852 -131.708 -4663.64 15.6847 -121.852 15.6847 -4225.61 GPRESSURE: 1378 -4605.37 -138.209 -122.18 -134.82 -4659.37 17.9859 -123.975 15.5103 -4229.74 ENERGY: 1378 2528.4525 3603.3301 5620.3285 10.8457 -89381.7789 1855.5645 0.0000 0.0000 0.0000 -75763.2576 0.0000 -75763.2576 -75763.2576 0.0000 -4497.8939 -4498.1581 329585.6008 -4497.8939 -4498.1581 LINE MINIMIZER BRACKET: DX 0.000545935 9.82361e-05 DU -1.8063 0.0927872 DUDX -6358.22 16.0845 1167.35 PRESSURE: 1379 -4604.11 -131.517 -122.119 -131.517 -4663.2 15.949 -122.119 15.949 -4225.22 GPRESSURE: 1379 -4605.44 -138.044 -122.56 -134.512 -4659.42 18.0423 -124.194 15.7551 -4229.79 ENERGY: 1379 2528.0685 3603.4810 5620.3487 10.8422 -89381.3719 1855.4119 0.0000 0.0000 0.0000 -75763.2196 0.0000 -75763.2196 -75763.2196 0.0000 -4497.5085 -4498.2167 329585.6008 -4497.5085 -4498.2167 LINE MINIMIZER BRACKET: DX 5.45935e-05 9.82361e-05 DU -0.0380378 0.0927872 DUDX -623.298 16.0845 1167.35 PRESSURE: 1380 -4604.37 -131.683 -121.883 -131.683 -4663.59 15.7065 -121.883 15.7065 -4225.58 GPRESSURE: 1380 -4605.35 -138.187 -122.223 -134.783 -4659.36 17.9872 -124.001 15.5305 -4229.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 2528.4131 3603.3448 5620.3305 10.8453 -89381.7305 1855.5491 0.0000 0.0000 0.0000 -75763.2477 0.0000 -75763.2477 -75763.2477 0.0000 -4497.8453 -4498.1546 329585.6008 -4497.8453 -4498.1546 LINE MINIMIZER BRACKET: DX 5.45935e-06 9.82361e-05 DU -0.00991741 0.0927872 DUDX -47.9149 16.0845 1167.35 PRESSURE: 1381 -4604.42 -131.707 -121.857 -131.707 -4663.64 15.6871 -121.857 15.6871 -4225.61 GPRESSURE: 1381 -4605.36 -138.208 -122.186 -134.818 -4659.37 17.9861 -123.979 15.5124 -4229.74 ENERGY: 1381 2528.4486 3603.3316 5620.3287 10.8456 -89381.7733 1855.5630 0.0000 0.0000 0.0000 -75763.2558 0.0000 -75763.2558 -75763.2558 0.0000 -4497.8881 -4498.1568 329585.6008 -4497.8881 -4498.1568 LINE MINIMIZER BRACKET: DX 5.45935e-07 9.82361e-05 DU -0.00177523 0.0927872 DUDX 9.70183 16.0845 1167.35 PRESSURE: 1382 -4604.43 -131.708 -121.852 -131.708 -4663.64 15.6847 -121.852 15.6847 -4225.61 GPRESSURE: 1382 -4605.37 -138.209 -122.18 -134.82 -4659.37 17.9859 -123.975 15.5103 -4229.74 ENERGY: 1382 2528.4525 3603.3301 5620.3285 10.8457 -89381.7789 1855.5645 0.0000 0.0000 0.0000 -75763.2576 0.0000 -75763.2576 -75763.2576 0.0000 -4497.8939 -4498.1581 329585.6008 -4497.8939 -4498.1581 LINE MINIMIZER REDUCING GRADIENT FROM 13473.3 TO 13.4733 PRESSURE: 1383 -4613.28 -131.009 -124.283 -131.009 -4659.02 17.2342 -124.283 17.2342 -4236.61 GPRESSURE: 1383 -4606.47 -137.017 -121.652 -135.554 -4651.72 21.2333 -125.117 17.0271 -4230.17 ENERGY: 1383 2528.4603 3599.8955 5619.9642 10.7249 -89385.8910 1857.4452 0.0000 0.0000 0.0000 -75769.4009 0.0000 -75769.4009 -75769.4009 0.0000 -4502.9694 -4496.1179 329585.6008 -4502.9694 -4496.1179 PRESSURE: 1384 -4625.29 -130.219 -126.772 -130.219 -4657.43 18.595 -126.772 18.595 -4251.12 GPRESSURE: 1384 -4607.66 -135.752 -121.179 -136.215 -4644.08 24.4372 -126.321 18.5101 -4230.98 ENERGY: 1384 2531.9469 3597.6486 5619.6536 10.6506 -89390.1708 1859.7680 0.0000 0.0000 0.0000 -75770.5031 0.0000 -75770.5031 -75770.5031 0.0000 -4511.2785 -4494.2387 329585.6008 -4511.2785 -4494.2387 PRESSURE: 1385 -4659.25 -127.836 -131.525 -127.836 -4662.6 20.9983 -131.525 20.9983 -4290.4 GPRESSURE: 1385 -4610.74 -132.477 -120.01 -136.808 -4628 30.9246 -128.513 21.5654 -4233.49 ENERGY: 1385 2549.3988 3596.7169 5619.1960 10.6444 -89399.2205 1865.9075 0.0000 0.0000 0.0000 -75757.3569 0.0000 -75757.3569 -75757.3569 0.0000 -4537.4186 -4490.7415 329585.6008 -4537.4186 -4490.7415 LINE MINIMIZER BRACKET: DX 0.000644868 0.00128974 DU -1.10226 13.1463 DUDX -5690.64 2156.28 18117.1 PRESSURE: 1386 -4621.66 -130.486 -126.064 -130.486 -4657.62 18.1855 -126.064 18.1855 -4246.75 GPRESSURE: 1386 -4607.36 -136.146 -121.298 -136.076 -4646.26 23.5015 -125.97 18.0517 -4230.74 ENERGY: 1386 2530.6241 3598.1559 5619.7348 10.6666 -89388.9933 1859.0735 0.0000 0.0000 0.0000 -75770.7384 0.0000 -75770.7384 -75770.7384 0.0000 -4508.6767 -4494.7873 329585.6008 -4508.6767 -4494.7873 LINE MINIMIZER BRACKET: DX 0.000465008 0.00017986 DU -1.3375 0.235241 DUDX -5690.64 -39.9424 2156.28 PRESSURE: 1387 -4622.02 -130.465 -126.13 -130.465 -4657.59 18.2441 -126.13 18.2441 -4247.18 GPRESSURE: 1387 -4607.39 -136.112 -121.282 -136.096 -4646.04 23.6122 -126 18.1157 -4230.78 ENERGY: 1387 2530.7442 3598.1010 5619.7265 10.6648 -89389.1147 1859.1413 0.0000 0.0000 0.0000 -75770.7368 0.0000 -75770.7368 -75770.7368 0.0000 -4508.9306 -4494.7366 329585.6008 -4508.9306 -4494.7366 LINE MINIMIZER BRACKET: DX 0.000465008 1.7986e-05 DU -1.3375 0.00156789 DUDX -5690.64 -39.9424 179.514 PRESSURE: 1388 -4621.72 -130.479 -126.076 -130.479 -4657.62 18.1932 -126.076 18.1932 -4246.81 GPRESSURE: 1388 -4607.36 -136.137 -121.297 -136.075 -4646.23 23.5177 -125.977 18.06 -4230.75 ENERGY: 1388 2530.6428 3598.1472 5619.7335 10.6663 -89389.0129 1859.0842 0.0000 0.0000 0.0000 -75770.7388 0.0000 -75770.7388 -75770.7388 0.0000 -4508.7171 -4494.7799 329585.6008 -4508.7171 -4494.7799 LINE MINIMIZER BRACKET: DX 2.82579e-06 1.51602e-05 DU -0.000489769 0.00205766 DUDX -39.9424 -5.50115 179.514 LINE MINIMIZER REDUCING GRADIENT FROM 13108 TO 13.108 PRESSURE: 1389 -4616.78 -128.661 -126.785 -128.661 -4660.89 17.1419 -126.785 17.1419 -4235.77 GPRESSURE: 1389 -4600.48 -133.133 -118.474 -133.684 -4647.14 21.2096 -123.674 14.5409 -4219.94 ENERGY: 1389 2530.7548 3593.9536 5619.2939 10.5324 -89391.8436 1860.8457 0.0000 0.0000 0.0000 -75776.4630 0.0000 -75776.4630 -75776.4630 0.0000 -4504.4807 -4489.1845 329585.6008 -4504.4807 -4489.1845 PRESSURE: 1390 -4615.09 -126.648 -127.348 -126.648 -4667.16 15.8564 -127.348 15.8564 -4228.08 GPRESSURE: 1390 -4593.91 -129.945 -115.527 -131.113 -4648.14 18.7778 -121.248 10.8932 -4209.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 2534.5841 3591.0041 5618.9060 10.4501 -89394.8895 1863.0584 0.0000 0.0000 0.0000 -75776.8868 0.0000 -75776.8868 -75776.8868 0.0000 -4503.4454 -4483.8541 329585.6008 -4503.4454 -4483.8541 PRESSURE: 1391 -4620.8 -122.101 -128.176 -122.101 -4688.05 13.2251 -128.176 13.2251 -4223.22 GPRESSURE: 1391 -4581.06 -123.087 -109.358 -125.488 -4649.65 14.17 -116.158 3.8561 -4190.31 ENERGY: 1391 2553.4257 3588.8319 5618.2871 10.4371 -89401.5397 1869.0311 0.0000 0.0000 0.0000 -75761.5268 0.0000 -75761.5268 -75761.5268 0.0000 -4510.6904 -4473.6723 329585.6008 -4510.6904 -4473.6723 LINE MINIMIZER BRACKET: DX 0.000645754 0.00129151 DU -0.423755 15.36 DUDX -4868.55 3432.53 20313.2 PRESSURE: 1392 -4615.44 -127.464 -127.139 -127.464 -4664.23 16.3539 -127.139 16.3539 -4230.92 GPRESSURE: 1392 -4596.66 -131.253 -116.791 -132.162 -4647.77 19.7439 -122.287 12.3695 -4213.86 ENERGY: 1392 2532.5237 3592.0908 5619.0625 10.4784 -89393.6139 1862.0720 0.0000 0.0000 0.0000 -75777.3866 0.0000 -75777.3866 -75777.3866 0.0000 -4503.5271 -4486.0964 329585.6008 -4503.5271 -4486.0964 LINE MINIMIZER BRACKET: DX 0.000374697 0.000271058 DU -0.923528 0.499773 DUDX -4868.55 -61.3523 3432.53 PRESSURE: 1393 -4615.37 -127.382 -127.156 -127.382 -4664.5 16.2843 -127.156 16.2843 -4230.62 GPRESSURE: 1393 -4596.37 -131.121 -116.661 -132.057 -4647.81 19.6263 -122.179 12.2004 -4213.43 ENERGY: 1393 2532.7002 3591.9722 5619.0464 10.4752 -89393.7410 1862.1668 0.0000 0.0000 0.0000 -75777.3801 0.0000 -75777.3801 -75777.3801 0.0000 -4503.4953 -4485.8720 329585.6008 -4503.4953 -4485.8720 LINE MINIMIZER BRACKET: DX 0.000374697 2.71058e-05 DU -0.923528 0.00645636 DUDX -4868.55 -61.3523 287.443 PRESSURE: 1394 -4615.42 -127.453 -127.131 -127.453 -4664.26 16.3465 -127.131 16.3465 -4230.88 GPRESSURE: 1394 -4596.62 -131.237 -116.769 -132.149 -4647.78 19.7318 -122.266 12.3519 -4213.8 ENERGY: 1394 2532.5415 3592.0785 5619.0609 10.4781 -89393.6240 1862.0816 0.0000 0.0000 0.0000 -75777.3834 0.0000 -75777.3834 -75777.3834 0.0000 -4503.5201 -4486.0701 329585.6008 -4503.5201 -4486.0701 LINE MINIMIZER BRACKET: DX 0.000374697 2.77589e-06 DU -0.923528 0.00315804 DUDX -4868.55 -61.3523 -25.6021 PRESSURE: 1395 -4615.44 -127.464 -127.139 -127.464 -4664.23 16.3539 -127.139 16.3539 -4230.92 GPRESSURE: 1395 -4596.66 -131.253 -116.791 -132.162 -4647.77 19.7439 -122.287 12.3695 -4213.86 ENERGY: 1395 2532.5237 3592.0908 5619.0625 10.4784 -89393.6139 1862.0720 0.0000 0.0000 0.0000 -75777.3866 0.0000 -75777.3866 -75777.3866 0.0000 -4503.5271 -4486.0964 329585.6008 -4503.5271 -4486.0964 LINE MINIMIZER REDUCING GRADIENT FROM 13246 TO 13.246 PRESSURE: 1396 -4613.24 -135.052 -131.615 -135.052 -4656.78 20.843 -131.615 20.843 -4234.57 GPRESSURE: 1396 -4598.52 -136.892 -120.989 -138.469 -4641.33 23.3545 -126.339 15.7602 -4221.19 ENERGY: 1396 2531.9033 3589.7985 5618.6297 10.5038 -89398.2932 1864.2448 0.0000 0.0000 0.0000 -75783.2130 0.0000 -75783.2130 -75783.2130 0.0000 -4501.5304 -4487.0137 329585.6008 -4501.5304 -4487.0137 PRESSURE: 1397 -4614.3 -142.538 -136.073 -142.538 -4652.17 25.2544 -136.073 25.2544 -4241.7 GPRESSURE: 1397 -4600.69 -142.413 -125.183 -144.651 -4634.78 26.9963 -130.378 19.1708 -4229.08 ENERGY: 1397 2534.6102 3588.7407 5618.2634 10.6182 -89403.1937 1866.8851 0.0000 0.0000 0.0000 -75784.0761 0.0000 -75784.0761 -75784.0761 0.0000 -4502.7223 -4488.1836 329585.6008 -4502.7223 -4488.1836 PRESSURE: 1398 -4626.74 -157.204 -144.575 -157.204 -4651.11 33.8191 -144.575 33.8191 -4265.3 GPRESSURE: 1398 -4606.44 -153.085 -133.179 -156.608 -4620.96 34.3245 -138.047 26.0247 -4245.41 ENERGY: 1398 2550.0468 3590.3163 5617.7313 11.1206 -89413.5776 1873.7731 0.0000 0.0000 0.0000 -75770.5894 0.0000 -75770.5894 -75770.5894 0.0000 -4514.3854 -4490.9382 329585.6008 -4514.3854 -4490.9382 LINE MINIMIZER BRACKET: DX 0.000635434 0.00127087 DU -0.86302 13.4866 DUDX -5384.81 2550.42 18732.6 PRESSURE: 1399 -4613.57 -140.102 -134.652 -140.102 -4653.37 23.7627 -134.652 23.7627 -4239.03 GPRESSURE: 1399 -4599.92 -140.621 -123.845 -142.644 -4636.94 25.7419 -129.089 17.9945 -4226.5 ENERGY: 1399 2533.3609 3588.9503 5618.3756 10.5710 -89401.5754 1865.9695 0.0000 0.0000 0.0000 -75784.3481 0.0000 -75784.3481 -75784.3481 0.0000 -4501.9915 -4487.7849 329585.6008 -4501.9915 -4487.7849 LINE MINIMIZER BRACKET: DX 0.000428118 0.000207316 DU -1.13503 0.272011 DUDX -5384.81 -47.6665 2550.42 PRESSURE: 1400 -4613.61 -140.337 -134.788 -140.337 -4653.23 23.9017 -134.788 23.9017 -4239.28 GPRESSURE: 1400 -4599.97 -140.792 -123.972 -142.837 -4636.72 25.8558 -129.213 18.102 -4226.75 TIMING: 1400 CPU: 14.141, 0.00960132/step Wall: 14.141, 0.00960134/step, 0.0069343 hours remaining, 3616.230469 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 2533.4698 3588.9234 5618.3641 10.5753 -89401.7276 1866.0587 0.0000 0.0000 0.0000 -75784.3363 0.0000 -75784.3363 -75784.3363 0.0000 -4502.0394 -4487.8138 329585.6008 -4502.0394 -4487.8138 LINE MINIMIZER BRACKET: DX 0.000428118 2.07316e-05 DU -1.13503 0.0117629 DUDX -5384.81 -47.6665 211.805 PRESSURE: 1401 -4613.57 -140.128 -134.667 -140.128 -4653.35 23.7758 -134.667 23.7758 -4239.06 GPRESSURE: 1401 -4599.92 -140.64 -123.858 -142.666 -4636.91 25.7524 -129.102 18.0047 -4226.52 ENERGY: 1401 2533.3716 3588.9476 5618.3745 10.5714 -89401.5885 1865.9784 0.0000 0.0000 0.0000 -75784.3451 0.0000 -75784.3451 -75784.3451 0.0000 -4501.9937 -4487.7851 329585.6008 -4501.9937 -4487.7851 LINE MINIMIZER BRACKET: DX 0.000428118 2.07316e-06 DU -1.13503 0.00301003 DUDX -5384.81 -47.6665 -21.7442 PRESSURE: 1402 -4613.57 -140.102 -134.652 -140.102 -4653.37 23.7627 -134.652 23.7627 -4239.03 GPRESSURE: 1402 -4599.92 -140.621 -123.845 -142.644 -4636.94 25.7419 -129.089 17.9945 -4226.5 ENERGY: 1402 2533.3609 3588.9503 5618.3756 10.5710 -89401.5754 1865.9695 0.0000 0.0000 0.0000 -75784.3480 0.0000 -75784.3480 -75784.3480 0.0000 -4501.9915 -4487.7849 329585.6008 -4501.9915 -4487.7849 LINE MINIMIZER REDUCING GRADIENT FROM 11913 TO 11.913 PRESSURE: 1403 -4612.38 -134.863 -128.273 -134.863 -4647.09 24.5001 -128.273 24.5001 -4235.78 GPRESSURE: 1403 -4599.74 -134.606 -121.094 -137.459 -4635.2 27.66 -125.665 21.3511 -4223.23 ENERGY: 1403 2532.3176 3590.3155 5618.0232 10.7735 -89409.2611 1867.9507 0.0000 0.0000 0.0000 -75789.8805 0.0000 -75789.8805 -75789.8805 0.0000 -4498.4169 -4486.0588 329585.6008 -4498.4169 -4486.0588 PRESSURE: 1404 -4614.08 -129.625 -121.96 -129.625 -4643.28 25.1603 -121.96 25.1603 -4235.5 GPRESSURE: 1404 -4599.75 -128.592 -118.418 -132.271 -4633.26 29.6154 -122.314 24.75 -4220.21 ENERGY: 1404 2534.4743 3592.8125 5617.7309 11.0262 -89417.0212 1870.3364 0.0000 0.0000 0.0000 -75790.6409 0.0000 -75790.6409 -75790.6409 0.0000 -4497.6204 -4484.4046 329585.6008 -4497.6204 -4484.4046 PRESSURE: 1405 -4626.4 -119.057 -109.213 -119.057 -4643.42 26.4205 -109.213 26.4205 -4244.29 GPRESSURE: 1405 -4600.6 -116.495 -113.002 -121.799 -4629.02 33.811 -115.483 31.8354 -4215.27 ENERGY: 1405 2548.3879 3601.2005 5617.3265 11.6822 -89433.1595 1876.4529 0.0000 0.0000 0.0000 -75778.1095 0.0000 -75778.1095 -75778.1095 0.0000 -4504.7001 -4481.6299 329585.6008 -4504.7001 -4481.6299 LINE MINIMIZER BRACKET: DX 0.000660953 0.00132191 DU -0.76031 12.5313 DUDX -4809.97 2331.89 16777.1 PRESSURE: 1406 -4613.12 -131.343 -124.044 -131.343 -4644.2 24.9351 -124.044 24.9351 -4235.28 GPRESSURE: 1406 -4599.66 -130.571 -119.28 -133.971 -4633.85 28.9428 -123.406 23.5942 -4221.21 ENERGY: 1406 2533.3960 3591.8504 5617.8220 10.9360 -89414.3744 1869.4907 0.0000 0.0000 0.0000 -75790.8792 0.0000 -75790.8792 -75790.8792 0.0000 -4497.5323 -4484.9058 329585.6008 -4497.5323 -4484.9058 LINE MINIMIZER BRACKET: DX 0.000439647 0.000221306 DU -0.998647 0.238337 DUDX -4809.97 -63.7605 2331.89 PRESSURE: 1407 -4613.21 -131.181 -123.834 -131.181 -4644.06 24.9438 -123.834 24.9438 -4235.28 GPRESSURE: 1407 -4599.67 -130.383 -119.193 -133.813 -4633.76 28.9966 -123.295 23.6948 -4221.1 ENERGY: 1407 2533.4877 3591.9409 5617.8126 10.9448 -89414.6275 1869.5731 0.0000 0.0000 0.0000 -75790.8683 0.0000 -75790.8683 -75790.8683 0.0000 -4497.5141 -4484.8426 329585.6008 -4497.5141 -4484.8426 LINE MINIMIZER BRACKET: DX 0.000439647 2.21306e-05 DU -0.998647 0.010845 DUDX -4809.97 -63.7605 175.546 PRESSURE: 1408 -4613.14 -131.326 -124.023 -131.326 -4644.18 24.9384 -124.023 24.9384 -4235.28 GPRESSURE: 1408 -4599.66 -130.552 -119.272 -133.955 -4633.84 28.9505 -123.394 23.6064 -4221.2 ENERGY: 1408 2533.4050 3591.8594 5617.8211 10.9369 -89414.4013 1869.4989 0.0000 0.0000 0.0000 -75790.8800 0.0000 -75790.8800 -75790.8800 0.0000 -4497.5322 -4484.9015 329585.6008 -4497.5322 -4484.9015 LINE MINIMIZER BRACKET: DX 2.21306e-06 1.99175e-05 DU -0.000760885 0.0116059 DUDX -63.7605 -39.8643 175.546 PRESSURE: 1409 -4613.14 -131.308 -124.003 -131.308 -4644.17 24.9374 -124.003 24.9374 -4235.28 GPRESSURE: 1409 -4599.66 -130.531 -119.264 -133.936 -4633.83 28.9534 -123.384 23.6137 -4221.2 ENERGY: 1409 2533.4131 3591.8675 5617.8203 10.9377 -89414.4250 1869.5063 0.0000 0.0000 0.0000 -75790.8801 0.0000 -75790.8801 -75790.8801 0.0000 -4497.5316 -4484.8967 329585.6008 -4497.5316 -4484.8967 LINE MINIMIZER BRACKET: DX 1.99175e-06 1.79258e-05 DU -0.000113773 0.0117196 DUDX -39.8643 -18.3273 175.546 PRESSURE: 1410 -4613.15 -131.294 -123.988 -131.294 -4644.16 24.935 -123.988 24.935 -4235.29 GPRESSURE: 1410 -4599.66 -130.515 -119.258 -133.923 -4633.82 28.9549 -123.376 23.619 -4221.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 2533.4205 3591.8748 5617.8195 10.9384 -89414.4473 1869.5130 0.0000 0.0000 0.0000 -75790.8811 0.0000 -75790.8811 -75790.8811 0.0000 -4497.5321 -4484.8936 329585.6008 -4497.5321 -4484.8936 LINE MINIMIZER BRACKET: DX 1.79258e-06 1.61332e-05 DU -0.00102842 0.0127481 DUDX -18.3273 1.06927 175.546 LINE MINIMIZER REDUCING GRADIENT FROM 11099.5 TO 11.0995 PRESSURE: 1411 -4614.26 -133.66 -125.388 -133.66 -4640.62 24.7369 -125.388 24.7369 -4227.23 GPRESSURE: 1411 -4600.99 -132.742 -122.059 -134.763 -4634.33 28.4415 -125.784 24.7492 -4216.56 ENERGY: 1411 2531.8521 3595.0317 5617.4725 10.9610 -89423.5106 1871.7557 0.0000 0.0000 0.0000 -75796.4377 0.0000 -75796.4377 -75796.4377 0.0000 -4494.0378 -4483.9580 329585.6008 -4494.0378 -4483.9580 PRESSURE: 1412 -4617.87 -136.03 -126.61 -136.03 -4639.61 24.4717 -126.61 24.4717 -4222 GPRESSURE: 1412 -4602.33 -134.934 -124.709 -135.566 -4634.85 27.8992 -128.028 25.8859 -4212.23 ENERGY: 1412 2532.8430 3599.2440 5617.1756 11.0229 -89432.6584 1874.3297 0.0000 0.0000 0.0000 -75798.0433 0.0000 -75798.0433 -75798.0433 0.0000 -4493.1581 -4483.1365 329585.6008 -4493.1581 -4483.1365 PRESSURE: 1413 -4633.13 -140.863 -128.991 -140.863 -4645.2 23.848 -128.991 23.848 -4219.89 GPRESSURE: 1413 -4605.67 -139.265 -130.046 -137.134 -4635.91 26.8966 -132.527 28.2623 -4204.36 ENERGY: 1413 2542.5090 3610.8363 5616.7324 11.2633 -89451.3947 1880.5332 0.0000 0.0000 0.0000 -75789.5205 0.0000 -75789.5205 -75789.5205 0.0000 -4499.4079 -4481.9785 329585.6008 -4499.4079 -4481.9785 LINE MINIMIZER BRACKET: DX 0.000672457 0.00134491 DU -1.60565 8.52281 DUDX -5291.43 536.881 12278.2 PRESSURE: 1414 -4617.42 -135.778 -126.504 -135.778 -4639.65 24.4814 -126.504 24.4814 -4222.41 GPRESSURE: 1414 -4602.22 -134.699 -124.461 -135.474 -4634.85 27.9329 -127.82 25.7537 -4212.67 ENERGY: 1414 2532.6287 3598.7752 5617.2030 11.0149 -89431.7667 1874.0570 0.0000 0.0000 0.0000 -75798.0879 0.0000 -75798.0879 -75798.0879 0.0000 -4493.1604 -4483.2459 329585.6008 -4493.1604 -4483.2459 LINE MINIMIZER BRACKET: DX 0.000605212 6.72457e-05 DU -1.65022 0.0445689 DUDX -5291.43 -46.914 536.881 PRESSURE: 1415 -4617.45 -135.804 -126.515 -135.804 -4639.64 24.4827 -126.515 24.4827 -4222.37 GPRESSURE: 1415 -4602.22 -134.722 -124.487 -135.484 -4634.84 27.9315 -127.842 25.7696 -4212.62 ENERGY: 1415 2532.6490 3598.8216 5617.2002 11.0157 -89431.8510 1874.0841 0.0000 0.0000 0.0000 -75798.0805 0.0000 -75798.0805 -75798.0805 0.0000 -4493.1534 -4483.2295 329585.6008 -4493.1534 -4483.2295 LINE MINIMIZER BRACKET: DX 0.000605212 6.72457e-06 DU -1.65022 0.00745924 DUDX -5291.43 -46.914 11.4858 PRESSURE: 1416 -4617.42 -135.782 -126.502 -135.782 -4639.65 24.4774 -126.502 24.4774 -4222.41 GPRESSURE: 1416 -4602.22 -134.703 -124.461 -135.477 -4634.85 27.9284 -127.819 25.7509 -4212.67 ENERGY: 1416 2532.6307 3598.7799 5617.2027 11.0150 -89431.7754 1874.0597 0.0000 0.0000 0.0000 -75798.0874 0.0000 -75798.0874 -75798.0874 0.0000 -4493.1599 -4483.2446 329585.6008 -4493.1599 -4483.2446 LINE MINIMIZER BRACKET: DX 0.000605212 6.72457e-07 DU -1.65022 0.000501922 DUDX -5291.43 -46.914 -41.0562 PRESSURE: 1417 -4617.42 -135.778 -126.504 -135.778 -4639.65 24.4814 -126.504 24.4814 -4222.41 GPRESSURE: 1417 -4602.22 -134.699 -124.461 -135.474 -4634.85 27.9329 -127.82 25.7537 -4212.67 ENERGY: 1417 2532.6287 3598.7752 5617.2030 11.0149 -89431.7667 1874.0570 0.0000 0.0000 0.0000 -75798.0879 0.0000 -75798.0879 -75798.0879 0.0000 -4493.1604 -4483.2459 329585.6008 -4493.1604 -4483.2459 LINE MINIMIZER REDUCING GRADIENT FROM 12545.9 TO 12.5459 PRESSURE: 1418 -4611.36 -136.289 -132.99 -136.289 -4628.23 25.4839 -132.99 25.4839 -4231.68 GPRESSURE: 1418 -4601.51 -136.264 -131.234 -134.779 -4628.03 27.626 -133.788 27.4567 -4227.41 ENERGY: 1418 2529.5975 3602.4214 5616.8814 11.0054 -89440.4122 1876.7132 0.0000 0.0000 0.0000 -75803.7933 0.0000 -75803.7933 -75803.7933 0.0000 -4490.4249 -4485.6527 329585.6008 -4490.4249 -4485.6527 PRESSURE: 1419 -4608.36 -136.702 -139.435 -136.702 -4619.84 26.3568 -139.435 26.3568 -4244.13 GPRESSURE: 1419 -4601.03 -137.706 -137.971 -133.981 -4621.43 27.2613 -139.713 29.1068 -4242.61 ENERGY: 1419 2529.4751 3607.1077 5616.6176 11.0627 -89449.2378 1879.6991 0.0000 0.0000 0.0000 -75805.2756 0.0000 -75805.2756 -75805.2756 0.0000 -4490.7747 -4488.3562 329585.6008 -4490.7747 -4488.3562 PRESSURE: 1420 -4611.3 -137.434 -152.2 -137.434 -4611.93 28.1764 -152.2 28.1764 -4278.03 GPRESSURE: 1420 -4600.52 -140.435 -151.337 -132.258 -4608.62 26.8539 -151.409 32.7018 -4273.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 2537.9752 3619.6015 5616.2649 11.3866 -89467.2029 1886.7086 0.0000 0.0000 0.0000 -75795.2661 0.0000 -75795.2661 -75795.2661 0.0000 -4500.4193 -4494.3213 329585.6008 -4500.4193 -4494.3213 LINE MINIMIZER BRACKET: DX 0.00062528 0.00125056 DU -1.48229 10.0095 DUDX -5712.28 1144.81 14963.6 PRESSURE: 1421 -4608.62 -136.625 -138.385 -136.625 -4620.98 26.193 -138.385 26.193 -4241.87 GPRESSURE: 1421 -4601.07 -137.462 -136.873 -134.101 -4622.48 27.2942 -138.75 28.8144 -4240.09 ENERGY: 1421 2529.2966 3606.2738 5616.6566 11.0488 -89447.7734 1879.1900 0.0000 0.0000 0.0000 -75805.3077 0.0000 -75805.3077 -75805.3077 0.0000 -4490.4903 -4487.8795 329585.6008 -4490.4903 -4487.8795 LINE MINIMIZER BRACKET: DX 0.000523467 0.000101813 DU -1.51441 0.0321192 DUDX -5712.28 26.0081 1144.81 PRESSURE: 1422 -4608.77 -136.584 -137.842 -136.584 -4621.6 26.1212 -137.842 26.1212 -4240.78 GPRESSURE: 1422 -4601.08 -137.337 -136.305 -134.161 -4623.01 27.3248 -138.252 28.6745 -4238.84 ENERGY: 1422 2529.2349 3605.8557 5616.6772 11.0423 -89447.0279 1878.9317 0.0000 0.0000 0.0000 -75805.2861 0.0000 -75805.2861 -75805.2861 0.0000 -4490.3824 -4487.6429 329585.6008 -4490.3824 -4487.6429 LINE MINIMIZER BRACKET: DX 5.23467e-05 0.000101813 DU -0.0215879 0.0321192 DUDX -548.589 26.0081 1144.81 PRESSURE: 1423 -4608.62 -136.608 -138.338 -136.608 -4621.05 26.1826 -138.338 26.1826 -4241.76 GPRESSURE: 1423 -4601.06 -137.438 -136.823 -134.095 -4622.53 27.2944 -138.708 28.7983 -4239.97 ENERGY: 1423 2529.2895 3606.2316 5616.6586 11.0481 -89447.6978 1879.1640 0.0000 0.0000 0.0000 -75805.3059 0.0000 -75805.3059 -75805.3059 0.0000 -4490.4774 -4487.8545 329585.6008 -4490.4774 -4487.8545 LINE MINIMIZER BRACKET: DX 5.23467e-06 0.000101813 DU -0.00176407 0.0321192 DUDX -31.3862 26.0081 1144.81 PRESSURE: 1424 -4608.62 -136.623 -138.379 -136.623 -4620.99 26.1902 -138.379 26.1902 -4241.86 GPRESSURE: 1424 -4601.07 -137.46 -136.867 -134.101 -4622.48 27.2923 -138.745 28.811 -4240.08 ENERGY: 1424 2529.2959 3606.2695 5616.6568 11.0487 -89447.7648 1879.1874 0.0000 0.0000 0.0000 -75805.3065 0.0000 -75805.3065 -75805.3065 0.0000 -4490.4879 -4487.8758 329585.6008 -4490.4879 -4487.8758 LINE MINIMIZER BRACKET: DX 5.23467e-07 0.000101813 DU -0.00115397 0.0321192 DUDX 20.2842 26.0081 1144.81 PRESSURE: 1425 -4608.62 -136.625 -138.385 -136.625 -4620.98 26.193 -138.385 26.193 -4241.87 GPRESSURE: 1425 -4601.07 -137.462 -136.873 -134.101 -4622.48 27.2942 -138.75 28.8144 -4240.09 ENERGY: 1425 2529.2966 3606.2738 5616.6566 11.0488 -89447.7734 1879.1900 0.0000 0.0000 0.0000 -75805.3077 0.0000 -75805.3077 -75805.3077 0.0000 -4490.4903 -4487.8795 329585.6008 -4490.4903 -4487.8795 LINE MINIMIZER REDUCING GRADIENT FROM 13802.3 TO 13.8023 PRESSURE: 1426 -4603.19 -136.75 -133.626 -136.75 -4620.64 29.2347 -133.626 29.2347 -4230.69 GPRESSURE: 1426 -4602.2 -137.408 -133.515 -133.883 -4628.15 29.0018 -133.576 32.0881 -4235.28 ENERGY: 1426 2526.9824 3608.8751 5616.2718 11.0269 -89455.9344 1881.6679 0.0000 0.0000 0.0000 -75811.1103 0.0000 -75811.1103 -75811.1103 0.0000 -4484.8394 -4488.5438 329585.6008 -4484.8394 -4488.5438 PRESSURE: 1427 -4601.18 -136.876 -128.79 -136.876 -4623.62 31.8554 -128.79 31.8554 -4222.84 GPRESSURE: 1427 -4603.66 -137.347 -130.041 -133.661 -4634.06 30.3671 -128.27 35.0047 -4230.71 ENERGY: 1427 2528.1243 3612.5060 5615.9285 11.0406 -89464.2301 1884.4903 0.0000 0.0000 0.0000 -75812.1404 0.0000 -75812.1404 -75812.1404 0.0000 -4482.5451 -4489.4761 329585.6008 -4482.5451 -4489.4761 PRESSURE: 1428 -4607.2 -137.513 -119.143 -137.513 -4639.38 36.8494 -119.143 36.8494 -4217.61 GPRESSURE: 1428 -4607.3 -137.53 -123.014 -133.543 -4646.37 33.0922 -117.55 40.7745 -4222.83 ENERGY: 1428 2540.8034 3622.8593 5615.3673 11.1731 -89481.3077 1891.2320 0.0000 0.0000 0.0000 -75799.8726 0.0000 -75799.8726 -75799.8726 0.0000 -4488.0611 -4492.1696 329585.6008 -4488.0611 -4492.1696 LINE MINIMIZER BRACKET: DX 0.000589834 0.00117967 DU -1.03006 12.2678 DUDX -5743.31 2345.84 18654.8 PRESSURE: 1429 -4601.38 -136.827 -130.163 -136.827 -4622.39 31.1572 -130.163 31.1572 -4224.73 GPRESSURE: 1429 -4603.19 -137.356 -131.026 -133.711 -4632.31 30.0221 -129.782 34.2184 -4231.98 ENERGY: 1429 2527.4434 3611.3600 5616.0226 11.0331 -89461.8182 1883.6452 0.0000 0.0000 0.0000 -75812.3138 0.0000 -75812.3138 -75812.3138 0.0000 -4482.8365 -4489.1589 329585.6008 -4482.8365 -4489.1589 LINE MINIMIZER BRACKET: DX 0.000420774 0.00016906 DU -1.2035 0.17344 DUDX -5743.31 23.9749 2345.84 PRESSURE: 1430 -4601.49 -136.821 -130.489 -136.821 -4622.11 30.9631 -130.489 30.9631 -4225.25 GPRESSURE: 1430 -4603.09 -137.363 -131.255 -133.729 -4631.86 29.9152 -130.144 34.0012 -4232.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 2527.3181 3611.0879 5616.0466 11.0316 -89461.2190 1883.4395 0.0000 0.0000 0.0000 -75812.2952 0.0000 -75812.2952 -75812.2952 0.0000 -4482.9510 -4489.0824 329585.6008 -4482.9510 -4489.0824 LINE MINIMIZER BRACKET: DX 4.20774e-05 0.00016906 DU -0.0186163 0.17344 DUDX -553.386 23.9749 2345.84 PRESSURE: 1431 -4601.4 -136.83 -130.192 -136.83 -4622.36 31.1427 -130.192 31.1427 -4224.8 GPRESSURE: 1431 -4603.18 -137.361 -131.046 -133.717 -4632.26 30.0163 -129.815 34.2014 -4232.02 ENERGY: 1431 2527.4301 3611.3326 5616.0250 11.0329 -89461.7613 1883.6246 0.0000 0.0000 0.0000 -75812.3161 0.0000 -75812.3161 -75812.3161 0.0000 -4482.8507 -4489.1545 329585.6008 -4482.8507 -4489.1545 LINE MINIMIZER BRACKET: DX 3.78696e-05 4.20774e-06 DU -0.0208976 0.00228129 DUDX -553.386 -33.7584 23.9749 PRESSURE: 1432 -4601.39 -136.832 -130.188 -136.832 -4622.37 31.1425 -130.188 31.1425 -4224.79 GPRESSURE: 1432 -4603.18 -137.362 -131.043 -133.719 -4632.27 30.0151 -129.811 34.2016 -4232.02 ENERGY: 1432 2527.4314 3611.3353 5616.0248 11.0329 -89461.7683 1883.6266 0.0000 0.0000 0.0000 -75812.3172 0.0000 -75812.3172 -75812.3172 0.0000 -4482.8509 -4489.1565 329585.6008 -4482.8509 -4489.1565 LINE MINIMIZER BRACKET: DX 4.20774e-07 3.78696e-06 DU -0.00107881 0.0033601 DUDX -33.7584 -28.0091 23.9749 PRESSURE: 1433 -4601.39 -136.833 -130.186 -136.833 -4622.37 31.1446 -130.186 31.1446 -4224.79 GPRESSURE: 1433 -4603.18 -137.363 -131.041 -133.719 -4632.27 30.0164 -129.809 34.2038 -4232.02 ENERGY: 1433 2527.4326 3611.3378 5616.0246 11.0329 -89461.7731 1883.6285 0.0000 0.0000 0.0000 -75812.3167 0.0000 -75812.3167 -75812.3167 0.0000 -4482.8491 -4489.1564 329585.6008 -4482.8491 -4489.1564 LINE MINIMIZER BRACKET: DX 4.20774e-07 3.78696e-07 DU -0.00107881 0.000525395 DUDX -33.7584 -28.0091 -22.8093 PRESSURE: 1434 -4601.39 -136.832 -130.188 -136.832 -4622.37 31.1425 -130.188 31.1425 -4224.79 GPRESSURE: 1434 -4603.18 -137.362 -131.043 -133.719 -4632.27 30.0151 -129.811 34.2016 -4232.02 ENERGY: 1434 2527.4314 3611.3353 5616.0248 11.0329 -89461.7683 1883.6266 0.0000 0.0000 0.0000 -75812.3172 0.0000 -75812.3172 -75812.3172 0.0000 -4482.8509 -4489.1565 329585.6008 -4482.8509 -4489.1565 LINE MINIMIZER REDUCING GRADIENT FROM 14267.3 TO 14.2673 PRESSURE: 1435 -4594.29 -137.863 -132.373 -137.863 -4617.76 32.7119 -132.373 32.7119 -4225.15 GPRESSURE: 1435 -4596.73 -137.074 -134.502 -133.523 -4629.97 30.0907 -131.999 34.5692 -4232.64 ENERGY: 1435 2526.5464 3611.6470 5615.5400 10.9276 -89469.0087 1885.7722 0.0000 0.0000 0.0000 -75818.5754 0.0000 -75818.5754 -75818.5754 0.0000 -4479.0695 -4486.4465 329585.6008 -4479.0695 -4486.4465 PRESSURE: 1436 -4590.49 -138.926 -134.606 -138.926 -4616.22 34.1907 -134.606 34.1907 -4229.02 GPRESSURE: 1436 -4590.36 -136.785 -138.007 -133.331 -4627.54 30.1948 -134.218 34.9676 -4233.54 ENERGY: 1436 2528.4502 3612.9076 5615.0996 10.8559 -89476.3865 1888.3249 0.0000 0.0000 0.0000 -75820.7484 0.0000 -75820.7484 -75820.7484 0.0000 -4478.5744 -4483.8117 329585.6008 -4478.5744 -4483.8117 PRESSURE: 1437 -4593.26 -140.927 -138.909 -140.927 -4622.88 37.1135 -138.909 37.1135 -4246.56 GPRESSURE: 1437 -4578.35 -135.993 -144.857 -132.755 -4622.78 30.6802 -138.412 36.0437 -4235.47 ENERGY: 1437 2540.6702 3618.2743 5614.3521 10.8130 -89491.7113 1894.7194 0.0000 0.0000 0.0000 -75812.8824 0.0000 -75812.8824 -75812.8824 0.0000 -4487.5634 -4478.8647 329585.6008 -4487.5634 -4478.8647 LINE MINIMIZER BRACKET: DX 0.000576798 0.0011536 DU -2.17299 7.86597 DUDX -7253.91 -202.971 14061.6 PRESSURE: 1438 -4590.2 -139.157 -135.024 -139.157 -4616.3 34.5246 -135.024 34.5246 -4230.2 GPRESSURE: 1438 -4589.17 -136.739 -138.684 -133.309 -4627.06 30.2661 -134.629 35.1012 -4233.74 ENERGY: 1438 2529.1664 3613.2736 5615.0168 10.8455 -89477.9051 1888.8857 0.0000 0.0000 0.0000 -75820.7171 0.0000 -75820.7171 -75820.7171 0.0000 -4478.8994 -4483.3222 329585.6008 -4478.8994 -4483.3222 LINE MINIMIZER BRACKET: DX 0.000576798 0.00011536 DU -2.17299 0.0312843 DUDX -7253.91 -202.971 1212.68 PRESSURE: 1439 -4590.4 -138.974 -134.687 -138.974 -4616.22 34.2415 -134.687 34.2415 -4229.26 GPRESSURE: 1439 -4590.09 -136.773 -138.143 -133.325 -4627.42 30.1884 -134.296 34.9759 -4233.58 ENERGY: 1439 2528.5940 3612.9827 5615.0817 10.8535 -89476.7062 1888.4435 0.0000 0.0000 0.0000 -75820.7507 0.0000 -75820.7507 -75820.7507 0.0000 -4478.6274 -4483.7010 329585.6008 -4478.6274 -4483.7010 LINE MINIMIZER BRACKET: DX 2.46907e-05 9.0669e-05 DU -0.00229431 0.0335786 DUDX -202.971 99.852 1212.68 PRESSURE: 1440 -4590.42 -138.96 -134.663 -138.96 -4616.22 34.2348 -134.663 34.2348 -4229.2 GPRESSURE: 1440 -4590.16 -136.775 -138.106 -133.326 -4627.46 30.1967 -134.274 34.98 -4233.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 2528.5563 3612.9631 5615.0863 10.8541 -89476.6243 1888.4127 0.0000 0.0000 0.0000 -75820.7518 0.0000 -75820.7518 -75820.7518 0.0000 -4478.6141 -4483.7310 329585.6008 -4478.6141 -4483.7310 LINE MINIMIZER BRACKET: DX 1.82961e-05 6.39456e-06 DU -0.00335921 0.00106491 DUDX -202.971 21.4161 99.852 PRESSURE: 1441 -4590.43 -138.956 -134.652 -138.956 -4616.22 34.2334 -134.652 34.2334 -4229.17 GPRESSURE: 1441 -4590.18 -136.775 -138.09 -133.326 -4627.46 30.1995 -134.263 34.9816 -4233.56 ENERGY: 1441 2528.5456 3612.9575 5615.0876 10.8543 -89476.5980 1888.4039 0.0000 0.0000 0.0000 -75820.7491 0.0000 -75820.7491 -75820.7491 0.0000 -4478.6070 -4483.7360 329585.6008 -4478.6070 -4483.7360 LINE MINIMIZER BRACKET: DX 1.82961e-06 6.39456e-06 DU -0.00268586 0.00106491 DUDX -1.05396 21.4161 99.852 LINE MINIMIZER REDUCING GRADIENT FROM 14043.9 TO 14.0439 PRESSURE: 1442 -4589.95 -136.817 -130.385 -136.817 -4617.15 33.6946 -130.385 33.6946 -4235.09 GPRESSURE: 1442 -4586.67 -134.728 -133.672 -130.259 -4624.93 29.2572 -130.511 33.6952 -4238.4 ENERGY: 1442 2528.7079 3610.4318 5614.5483 10.8026 -89482.4297 1891.0033 0.0000 0.0000 0.0000 -75826.9358 0.0000 -75826.9358 -75826.9358 0.0000 -4480.7306 -4483.3310 329585.6008 -4480.7306 -4483.3310 PRESSURE: 1443 -4592.72 -134.684 -125.97 -134.684 -4621.15 33.0208 -125.97 33.0208 -4244.09 GPRESSURE: 1443 -4583.34 -132.661 -129.1 -127.175 -4622.32 28.277 -126.584 32.3886 -4243.28 ENERGY: 1443 2531.5756 3608.8360 5614.0604 10.7902 -89488.3908 1894.0262 0.0000 0.0000 0.0000 -75829.1024 0.0000 -75829.1024 -75829.1024 0.0000 -4485.9843 -4482.9823 329585.6008 -4485.9843 -4482.9823 PRESSURE: 1444 -4607.73 -130.24 -117.049 -130.24 -4638.63 31.6125 -117.049 31.6125 -4271.79 GPRESSURE: 1444 -4576.94 -128.276 -119.876 -120.761 -4617.21 26.534 -118.566 30.021 -4253.63 ENERGY: 1444 2545.4783 3608.4420 5613.2397 10.8845 -89500.8900 1901.3982 0.0000 0.0000 0.0000 -75821.4472 0.0000 -75821.4472 -75821.4472 0.0000 -4506.0516 -4482.5941 329585.6008 -4506.0516 -4482.5941 LINE MINIMIZER BRACKET: DX 0.00057538 0.00115076 DU -2.16665 7.65526 DUDX -7182.36 -283.165 13690.3 PRESSURE: 1445 -4593.58 -134.248 -125.085 -134.248 -4622.33 32.9527 -125.085 32.9527 -4246.27 GPRESSURE: 1445 -4582.62 -132.238 -128.186 -126.544 -4621.81 28.1543 -125.793 32.208 -4244.28 ENERGY: 1445 2532.4747 3608.6285 5613.9691 10.7925 -89489.5862 1894.6828 0.0000 0.0000 0.0000 -75829.0386 0.0000 -75829.0386 -75829.0386 0.0000 -4487.3950 -4482.9017 329585.6008 -4487.3950 -4482.9017 LINE MINIMIZER BRACKET: DX 0.00057538 0.000115076 DU -2.16665 0.0637773 DUDX -7182.36 -283.165 1102.85 PRESSURE: 1446 -4592.84 -134.612 -125.82 -134.612 -4621.35 33.0068 -125.82 33.0068 -4244.44 GPRESSURE: 1446 -4583.2 -132.59 -128.945 -127.069 -4622.24 28.2544 -126.45 32.3561 -4243.44 ENERGY: 1446 2531.7199 3608.7983 5614.0449 10.7905 -89488.5872 1894.1360 0.0000 0.0000 0.0000 -75829.0976 0.0000 -75829.0976 -75829.0976 0.0000 -4486.2077 -4482.9625 329585.6008 -4486.2077 -4482.9625 LINE MINIMIZER BRACKET: DX 0.00057538 1.94567e-05 DU -2.16665 0.00480326 DUDX -7182.36 -283.165 -49.1976 PRESSURE: 1447 -4592.72 -134.684 -125.97 -134.684 -4621.15 33.0208 -125.97 33.0208 -4244.09 GPRESSURE: 1447 -4583.34 -132.661 -129.1 -127.175 -4622.32 28.277 -126.584 32.3886 -4243.28 ENERGY: 1447 2531.5756 3608.8360 5614.0604 10.7902 -89488.3908 1894.0262 0.0000 0.0000 0.0000 -75829.1024 0.0000 -75829.1024 -75829.1024 0.0000 -4485.9843 -4482.9823 329585.6008 -4485.9843 -4482.9823 LINE MINIMIZER REDUCING GRADIENT FROM 14054.4 TO 14.0544 PRESSURE: 1448 -4587.11 -136.224 -127.229 -136.224 -4623.07 37.6704 -127.229 37.6704 -4226.8 GPRESSURE: 1448 -4579.72 -134.935 -131.126 -129.748 -4621.67 32.1575 -130.341 37.2302 -4224.89 ENERGY: 1448 2532.3557 3604.6978 5613.5003 10.7939 -89492.9430 1896.8897 0.0000 0.0000 0.0000 -75834.7057 0.0000 -75834.7057 -75834.7057 0.0000 -4478.9945 -4475.4270 329585.6008 -4478.9945 -4475.4270 PRESSURE: 1449 -4585.03 -137.672 -128.492 -137.672 -4628.07 42.1662 -128.492 42.1662 -4212.86 GPRESSURE: 1449 -4576.64 -137.083 -133.143 -132.206 -4621.05 36.0091 -134.085 42.0468 -4206.91 ENERGY: 1449 2536.6315 3601.6381 5612.9901 10.8470 -89497.7853 1900.1680 0.0000 0.0000 0.0000 -75835.5106 0.0000 -75835.5106 -75835.5106 0.0000 -4475.3207 -4468.2014 329585.6008 -4475.3207 -4468.2014 PRESSURE: 1450 -4590.27 -140.494 -131.043 -140.494 -4647.31 50.9036 -131.043 50.9036 -4194.69 GPRESSURE: 1450 -4570.91 -141.177 -137.186 -136.925 -4619.9 43.8044 -141.533 51.8273 -4171.84 TIMING: 1450 CPU: 14.6172, 0.0095244/step Wall: 14.6172, 0.00952438/step, 0.00674643 hours remaining, 3616.230469 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 2555.6763 3598.7613 5612.1194 11.0969 -89507.9576 1908.0176 0.0000 0.0000 0.0000 -75822.2860 0.0000 -75822.2860 -75822.2860 0.0000 -4477.4249 -4454.2177 329585.6008 -4477.4249 -4454.2177 LINE MINIMIZER BRACKET: DX 0.000574781 0.00114956 DU -0.804846 13.2246 DUDX -5551.86 2965.68 20094.6 PRESSURE: 1451 -4585.39 -137.2 -128.057 -137.2 -4626 40.6742 -128.057 40.6742 -4217.32 GPRESSURE: 1451 -4577.67 -136.378 -132.454 -131.395 -4621.23 34.7226 -132.81 40.4302 -4213.07 ENERGY: 1451 2534.7873 3602.5562 5613.1577 10.8235 -89496.1413 1899.0074 0.0000 0.0000 0.0000 -75835.8091 0.0000 -75835.8091 -75835.8091 0.0000 -4476.2362 -4470.6591 329585.6008 -4476.2362 -4470.6591 LINE MINIMIZER BRACKET: DX 0.000379564 0.000195217 DU -1.10336 0.298515 DUDX -5551.86 70.2232 2965.68 PRESSURE: 1452 -4585.48 -137.097 -127.958 -137.097 -4625.62 40.3473 -127.958 40.3473 -4218.19 GPRESSURE: 1452 -4577.85 -136.229 -132.306 -131.226 -4621.25 34.4378 -132.548 40.0808 -4214.23 ENERGY: 1452 2534.4756 3602.7492 5613.1910 10.8196 -89495.8004 1898.7874 0.0000 0.0000 0.0000 -75835.7777 0.0000 -75835.7777 -75835.7777 0.0000 -4476.4291 -4471.1121 329585.6008 -4476.4291 -4471.1121 LINE MINIMIZER BRACKET: DX 3.79564e-05 0.000195217 DU -0.0314324 0.298515 DUDX -492.341 70.2232 2965.68 PRESSURE: 1453 -4585.4 -137.19 -128.044 -137.19 -4625.95 40.6414 -128.044 40.6414 -4217.41 GPRESSURE: 1453 -4577.69 -136.363 -132.436 -131.378 -4621.23 34.6938 -132.78 40.395 -4213.19 ENERGY: 1453 2534.7555 3602.5753 5613.1611 10.8231 -89496.1068 1898.9853 0.0000 0.0000 0.0000 -75835.8066 0.0000 -75835.8066 -75835.8066 0.0000 -4476.2545 -4470.7042 329585.6008 -4476.2545 -4470.7042 LINE MINIMIZER BRACKET: DX 3.79564e-06 0.000195217 DU -0.00255047 0.298515 DUDX 13.9556 70.2232 2965.68 PRESSURE: 1454 -4585.39 -137.2 -128.057 -137.2 -4626 40.6742 -128.057 40.6742 -4217.32 GPRESSURE: 1454 -4577.67 -136.378 -132.454 -131.395 -4621.23 34.7226 -132.81 40.4302 -4213.07 ENERGY: 1454 2534.7873 3602.5562 5613.1577 10.8235 -89496.1413 1899.0074 0.0000 0.0000 0.0000 -75835.8091 0.0000 -75835.8091 -75835.8091 0.0000 -4476.2362 -4470.6591 329585.6008 -4476.2362 -4470.6591 LINE MINIMIZER REDUCING GRADIENT FROM 12523.8 TO 12.5238 PRESSURE: 1455 -4571.79 -134.196 -126.413 -134.196 -4623.57 41.2101 -126.413 41.2101 -4229.71 GPRESSURE: 1455 -4568.76 -135.101 -133.073 -131.192 -4618.18 33.6546 -135.094 40.3629 -4216.27 ENERGY: 1455 2534.2371 3599.2761 5612.6945 10.9191 -89500.2066 1901.8046 0.0000 0.0000 0.0000 -75841.2753 0.0000 -75841.2753 -75841.2753 0.0000 -4475.0242 -4467.7343 329585.6008 -4475.0242 -4467.7343 PRESSURE: 1456 -4561 -131.216 -124.661 -131.216 -4623.79 41.8195 -124.661 41.8195 -4245.07 GPRESSURE: 1456 -4559.89 -133.844 -133.609 -130.999 -4615.06 32.6876 -137.276 40.413 -4219.73 ENERGY: 1456 2536.3624 3597.1034 5612.2808 11.0513 -89504.4061 1904.9714 0.0000 0.0000 0.0000 -75842.6369 0.0000 -75842.6369 -75842.6369 0.0000 -4476.6190 -4464.8943 329585.6008 -4476.6190 -4464.8943 PRESSURE: 1457 -4548.22 -124.94 -121.061 -124.94 -4632.46 43.1219 -121.061 43.1219 -4284.65 GPRESSURE: 1457 -4542.7 -130.984 -134.649 -130.269 -4608.92 30.9124 -141.569 40.6949 -4227.46 ENERGY: 1457 2548.6562 3596.0893 5611.6033 11.4285 -89513.4230 1912.4557 0.0000 0.0000 0.0000 -75833.1901 0.0000 -75833.1901 -75833.1901 0.0000 -4488.4433 -4459.6957 329585.6008 -4488.4433 -4459.6957 LINE MINIMIZER BRACKET: DX 0.000594765 0.00118953 DU -1.36152 9.44681 DUDX -5709.45 1127.68 14906.6 PRESSURE: 1458 -4562.59 -131.733 -124.973 -131.733 -4623.63 41.7386 -124.973 41.7386 -4242.33 GPRESSURE: 1458 -4561.36 -134.078 -133.543 -131.057 -4615.63 32.8667 -136.94 40.4221 -4219.14 ENERGY: 1458 2535.8272 3597.3855 5612.3456 11.0270 -89503.7208 1904.4230 0.0000 0.0000 0.0000 -75842.7126 0.0000 -75842.7126 -75842.7126 0.0000 -4476.1828 -4465.3769 329585.6008 -4476.1828 -4465.3769 LINE MINIMIZER BRACKET: DX 0.000496619 9.81464e-05 DU -1.43722 0.0756956 DUDX -5709.45 -2.49745 1127.68 LINE MINIMIZER REDUCING GRADIENT FROM 11140.7 TO 11.1407 PRESSURE: 1459 -4568.35 -129.559 -125.067 -129.559 -4627.15 39.1805 -125.067 39.1805 -4240.51 GPRESSURE: 1459 -4565.8 -132.684 -133.732 -131.155 -4616.25 31.0572 -137.188 38.3659 -4218.08 ENERGY: 1459 2536.0762 3595.4089 5611.9548 10.9871 -89509.9924 1907.4271 0.0000 0.0000 0.0000 -75848.1382 0.0000 -75848.1382 -75848.1382 0.0000 -4478.6682 -4466.7090 329585.6008 -4478.6682 -4466.7090 PRESSURE: 1460 -4576.55 -127.266 -125.116 -127.266 -4633.28 36.5736 -125.116 36.5736 -4241.04 GPRESSURE: 1460 -4570.25 -131.149 -133.91 -131.11 -4617.07 29.2351 -137.407 36.2953 -4217.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 2538.3601 3594.2380 5611.6142 10.9829 -89516.4192 1910.7481 0.0000 0.0000 0.0000 -75850.4758 0.0000 -75850.4758 -75850.4758 0.0000 -4483.6247 -4468.1420 329585.6008 -4483.6247 -4468.1420 PRESSURE: 1461 -4600.53 -122.823 -125 -122.823 -4653.03 31.1758 -125 31.1758 -4249.15 GPRESSURE: 1461 -4579.44 -128.146 -134.161 -131.069 -4618.98 25.5229 -137.675 32.0859 -4215.3 ENERGY: 1461 2549.0567 3594.3131 5611.0841 11.0820 -89529.7277 1918.3798 0.0000 0.0000 0.0000 -75845.8121 0.0000 -75845.8121 -75845.8121 0.0000 -4500.9044 -4471.2403 329585.6008 -4500.9044 -4471.2403 LINE MINIMIZER BRACKET: DX 0.000623775 0.00124755 DU -2.33764 4.66376 DUDX -6197.25 -1233.55 8782.16 PRESSURE: 1462 -4578.97 -126.751 -125.085 -126.751 -4635.23 35.8852 -125.085 35.8852 -4241.59 GPRESSURE: 1462 -4571.36 -130.815 -133.919 -131.147 -4617.33 28.7518 -137.42 35.7493 -4216.92 ENERGY: 1462 2539.2423 3594.0723 5611.5375 10.9874 -89518.0603 1911.6222 0.0000 0.0000 0.0000 -75850.5986 0.0000 -75850.5986 -75850.5986 0.0000 -4485.2625 -4468.5392 329585.6008 -4485.2625 -4468.5392 LINE MINIMIZER BRACKET: DX 0.000154762 0.00109279 DU -0.122769 4.78652 DUDX -1233.55 1.71354 8782.16 LINE MINIMIZER REDUCING GRADIENT FROM 15030.7 TO 15.0307 PRESSURE: 1463 -4580.46 -125.374 -131.955 -125.374 -4636.91 37.494 -131.955 37.494 -4231.98 GPRESSURE: 1463 -4566.2 -127.89 -138.613 -130.508 -4614.8 30.5465 -140.769 38.3783 -4208.79 ENERGY: 1463 2539.4757 3593.7616 5611.2184 10.9071 -89527.3037 1915.3163 0.0000 0.0000 0.0000 -75856.6246 0.0000 -75856.6246 -75856.6246 0.0000 -4483.1169 -4463.2656 329585.6008 -4483.1169 -4463.2656 PRESSURE: 1464 -4585.52 -123.93 -138.608 -123.93 -4641.82 39.0201 -138.608 39.0201 -4225.63 GPRESSURE: 1464 -4561.39 -124.877 -143.135 -129.773 -4612.35 32.3057 -143.932 40.9739 -4200.92 ENERGY: 1464 2542.4324 3594.3000 5610.9489 10.8686 -89536.8347 1919.4374 0.0000 0.0000 0.0000 -75858.8474 0.0000 -75858.8474 -75858.8474 0.0000 -4484.3206 -4458.2196 329585.6008 -4484.3206 -4458.2196 PRESSURE: 1465 -4605.88 -120.97 -151.364 -120.97 -4661.1 42.0849 -151.364 42.0849 -4222.21 GPRESSURE: 1465 -4552.41 -118.699 -151.751 -128.163 -4607.42 35.953 -149.793 46.2997 -4185.39 ENERGY: 1465 2556.5513 3597.9180 5610.5590 10.9161 -89556.4925 1929.0385 0.0000 0.0000 0.0000 -75851.5096 0.0000 -75851.5096 -75851.5096 0.0000 -4496.3930 -4448.4054 329585.6008 -4496.3930 -4448.4054 LINE MINIMIZER BRACKET: DX 0.000530985 0.00106197 DU -2.22273 7.33777 DUDX -7744.02 -418.408 14404.5 PRESSURE: 1466 -4586.89 -123.61 -139.897 -123.61 -4643.09 39.3502 -139.897 39.3502 -4224.7 GPRESSURE: 1466 -4560.42 -124.24 -144.004 -129.595 -4611.77 32.6849 -144.525 41.518 -4199.33 ENERGY: 1466 2543.3511 3594.5095 5610.9010 10.8659 -89538.7189 1920.3145 0.0000 0.0000 0.0000 -75858.7770 0.0000 -75858.7770 -75858.7770 0.0000 -4484.8956 -4457.1704 329585.6008 -4484.8956 -4457.1704 LINE MINIMIZER BRACKET: DX 0.000530985 0.000106197 DU -2.22273 0.0703781 DUDX -7744.02 -418.408 1052.97 PRESSURE: 1467 -4585.77 -123.855 -138.856 -123.855 -4642.07 39.0711 -138.856 39.0711 -4225.47 GPRESSURE: 1467 -4561.2 -124.742 -143.3 -129.726 -4612.25 32.3659 -144.046 41.0681 -4200.64 ENERGY: 1467 2542.6016 3594.3379 5610.9395 10.8679 -89537.2105 1919.6057 0.0000 0.0000 0.0000 -75858.8578 0.0000 -75858.8578 -75858.8578 0.0000 -4484.4357 -4458.0305 329585.6008 -4484.4357 -4458.0305 LINE MINIMIZER BRACKET: DX 2.05498e-05 8.56472e-05 DU -0.0104185 0.0807966 DUDX -418.408 -134.018 1052.97 PRESSURE: 1468 -4585.87 -123.841 -138.951 -123.841 -4642.17 39.1031 -138.951 39.1031 -4225.38 GPRESSURE: 1468 -4561.12 -124.702 -143.36 -129.723 -4612.2 32.4015 -144.084 41.1164 -4200.5 ENERGY: 1468 2542.6734 3594.3541 5610.9356 10.8677 -89537.3573 1919.6761 0.0000 0.0000 0.0000 -75858.8504 0.0000 -75858.8504 -75858.8504 0.0000 -4484.4734 -4457.9395 329585.6008 -4484.4734 -4457.9395 LINE MINIMIZER BRACKET: DX 2.05498e-05 8.56472e-06 DU -0.0104185 0.00732416 DUDX -418.408 -134.018 -15.2997 PRESSURE: 1469 -4585.77 -123.855 -138.856 -123.855 -4642.07 39.0711 -138.856 39.0711 -4225.47 GPRESSURE: 1469 -4561.2 -124.742 -143.3 -129.726 -4612.25 32.3659 -144.046 41.0681 -4200.64 ENERGY: 1469 2542.6016 3594.3379 5610.9395 10.8679 -89537.2105 1919.6057 0.0000 0.0000 0.0000 -75858.8578 0.0000 -75858.8578 -75858.8578 0.0000 -4484.4357 -4458.0305 329585.6008 -4484.4357 -4458.0305 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 17021.6 TO 17.0216 PRESSURE: 1470 -4541.76 -119.564 -61.2652 -119.564 -4597.24 13.7662 -61.2652 13.7662 -4400.22 GPRESSURE: 1470 -4605.76 -115.325 -58.58 -115.898 -4666.66 -3.40555 -64.1766 4.52889 -4371.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 2677.3175 3638.4830 5612.1480 12.1788 -89533.3921 1918.4997 0.0000 0.0000 0.0000 -75674.7650 0.0000 -75674.7650 -75674.7650 0.0000 -4513.0768 -4548.0639 329585.6008 -4513.0768 -4548.0639 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 184.093 DUDX -17021.6 -17021.6 106957 PRESSURE: 1471 -4575.16 -123.764 -129.373 -123.764 -4632.58 36.137 -129.373 36.137 -4243.84 GPRESSURE: 1471 -4563.9 -123.945 -132.817 -128.345 -4617.47 27.928 -134.227 36.5495 -4219.77 ENERGY: 1471 2536.5781 3595.3690 5610.9962 10.8950 -89536.6564 1919.1851 0.0000 0.0000 0.0000 -75863.6330 0.0000 -75863.6330 -75863.6330 0.0000 -4483.8608 -4467.0463 329585.6008 -4483.8608 -4467.0463 LINE MINIMIZER BRACKET: DX 0.000562569 0.00353343 DU -4.77525 188.868 DUDX -17021.6 -23.7184 106957 PRESSURE: 1472 -4569.24 -123.601 -123.221 -123.601 -4627.19 34.2037 -123.221 34.2037 -4256.34 GPRESSURE: 1472 -4566.15 -123.34 -126.04 -127.368 -4621.14 25.0615 -127.87 33.6289 -4232.54 ENERGY: 1472 2536.7940 3596.8273 5611.0495 10.9346 -89536.3309 1918.9643 0.0000 0.0000 0.0000 -75861.7612 0.0000 -75861.7612 -75861.7612 0.0000 -4484.2552 -4473.2755 329585.6008 -4484.2552 -4473.2755 LINE MINIMIZER BRACKET: DX 0.000562569 0.000353343 DU -4.77525 1.87182 DUDX -17021.6 -23.7184 10657.2 PRESSURE: 1473 -4574.54 -123.749 -128.77 -123.749 -4632.02 35.9464 -128.77 35.9464 -4245.06 GPRESSURE: 1473 -4564.1 -123.886 -132.151 -128.249 -4617.82 27.6434 -133.603 36.2598 -4221.02 ENERGY: 1473 2536.4609 3595.4866 5611.0009 10.8982 -89536.6230 1919.1616 0.0000 0.0000 0.0000 -75863.6149 0.0000 -75863.6149 -75863.6149 0.0000 -4483.8739 -4467.6493 329585.6008 -4483.8739 -4467.6493 LINE MINIMIZER BRACKET: DX 0.000562569 3.53343e-05 DU -4.77525 0.018127 DUDX -17021.6 -23.7184 1044.21 PRESSURE: 1474 -4575.09 -123.761 -129.314 -123.761 -4632.52 36.1179 -129.314 36.1179 -4243.96 GPRESSURE: 1474 -4563.91 -123.938 -132.751 -128.335 -4617.5 27.8995 -134.166 36.5204 -4219.9 ENERGY: 1474 2536.5650 3595.3804 5610.9966 10.8953 -89536.6517 1919.1828 0.0000 0.0000 0.0000 -75863.6315 0.0000 -75863.6315 -75863.6315 0.0000 -4483.8601 -4467.1047 329585.6008 -4483.8601 -4467.1047 LINE MINIMIZER BRACKET: DX 0.000562569 3.53343e-06 DU -4.77525 0.00151343 DUDX -17021.6 -23.7184 83.0715 PRESSURE: 1475 -4575.15 -123.763 -129.367 -123.763 -4632.58 36.1352 -129.367 36.1352 -4243.85 GPRESSURE: 1475 -4563.9 -123.943 -132.81 -128.343 -4617.47 27.9252 -134.221 36.5466 -4219.79 ENERGY: 1475 2536.5768 3595.3701 5610.9962 10.8950 -89536.6556 1919.1849 0.0000 0.0000 0.0000 -75863.6325 0.0000 -75863.6325 -75863.6325 0.0000 -4483.8602 -4467.0516 329585.6008 -4483.8602 -4467.0516 LINE MINIMIZER BRACKET: DX 0.000562569 3.53343e-07 DU -4.77525 0.000521784 DUDX -17021.6 -23.7184 -13.0392 PRESSURE: 1476 -4575.16 -123.764 -129.373 -123.764 -4632.58 36.137 -129.373 36.137 -4243.84 GPRESSURE: 1476 -4563.9 -123.945 -132.817 -128.345 -4617.47 27.928 -134.227 36.5495 -4219.77 ENERGY: 1476 2536.5781 3595.3690 5610.9962 10.8950 -89536.6564 1919.1851 0.0000 0.0000 0.0000 -75863.6330 0.0000 -75863.6330 -75863.6330 0.0000 -4483.8608 -4467.0463 329585.6008 -4483.8608 -4467.0463 LINE MINIMIZER REDUCING GRADIENT FROM 10115.7 TO 10.1157 PRESSURE: 1477 -4556.92 -125.544 -133.184 -125.544 -4614.39 37.1119 -133.184 37.1119 -4228.01 GPRESSURE: 1477 -4557.27 -124.559 -135.819 -128.285 -4612.61 29.3833 -137.376 37.3131 -4215.21 ENERGY: 1477 2533.1404 3597.1164 5611.0013 10.8532 -89538.6953 1918.2196 0.0000 0.0000 0.0000 -75868.3644 0.0000 -75868.3644 -75868.3644 0.0000 -4466.4425 -4461.6965 329585.6008 -4466.4425 -4461.6965 PRESSURE: 1478 -4539.27 -127.356 -136.954 -127.356 -4596.78 38.1018 -136.954 38.1018 -4212.74 GPRESSURE: 1478 -4550.78 -125.211 -138.786 -128.261 -4607.86 30.8484 -140.489 38.0873 -4210.79 ENERGY: 1478 2531.4760 3599.8687 5611.0500 10.8591 -89540.6957 1917.3404 0.0000 0.0000 0.0000 -75870.1016 0.0000 -75870.1016 -75870.1016 0.0000 -4449.5986 -4456.4778 329585.6008 -4449.5986 -4456.4778 PRESSURE: 1479 -4506 -130.895 -144.391 -130.895 -4563.74 40.1236 -144.391 40.1236 -4184.02 GPRESSURE: 1479 -4538.47 -126.441 -144.646 -128.139 -4599.15 33.8091 -146.625 39.6517 -4202.54 ENERGY: 1479 2533.4619 3608.3838 5611.2785 11.0117 -89544.8230 1915.8394 0.0000 0.0000 0.0000 -75864.8478 0.0000 -75864.8478 -75864.8478 0.0000 -4417.9195 -4446.7185 329585.6008 -4417.9195 -4446.7185 LINE MINIMIZER BRACKET: DX 0.00061393 0.00122786 DU -1.73713 5.25374 DUDX -5308.97 -507.48 9080.94 PRESSURE: 1480 -4535.82 -127.713 -137.699 -127.713 -4593.36 38.2965 -137.699 38.2965 -4209.77 GPRESSURE: 1480 -4549.51 -125.336 -139.374 -128.251 -4606.96 31.1379 -141.104 38.236 -4209.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 2531.3558 3600.5396 5611.0649 10.8660 -89541.1087 1917.1749 0.0000 0.0000 0.0000 -75870.1075 0.0000 -75870.1075 -75870.1075 0.0000 -4446.3194 -4455.4702 329585.6008 -4446.3194 -4455.4702 LINE MINIMIZER BRACKET: DX 0.000122786 0.00110507 DU -0.00593312 5.25967 DUDX -507.48 452.225 9080.94 PRESSURE: 1481 -4537.39 -127.542 -137.366 -127.542 -4594.91 38.2069 -137.366 38.2069 -4211.12 GPRESSURE: 1481 -4550.09 -125.27 -139.112 -128.247 -4607.37 31.0053 -140.83 38.1671 -4210.32 ENERGY: 1481 2531.4013 3600.2316 5611.0580 10.8627 -89540.9267 1917.2492 0.0000 0.0000 0.0000 -75870.1240 0.0000 -75870.1240 -75870.1240 0.0000 -4447.8031 -4455.9301 329585.6008 -4447.8031 -4455.9301 LINE MINIMIZER BRACKET: DX 6.73197e-05 5.54664e-05 DU -0.0224535 0.0165204 DUDX -507.48 18.727 452.225 PRESSURE: 1482 -4537.57 -127.522 -137.324 -127.522 -4595.09 38.1996 -137.324 38.1996 -4211.28 GPRESSURE: 1482 -4550.16 -125.263 -139.08 -128.247 -4607.42 30.9928 -140.796 38.1622 -4210.37 ENERGY: 1482 2531.4078 3600.1947 5611.0571 10.8623 -89540.9043 1917.2583 0.0000 0.0000 0.0000 -75870.1240 0.0000 -75870.1240 -75870.1240 0.0000 -4447.9831 -4455.9856 329585.6008 -4447.9831 -4455.9856 LINE MINIMIZER BRACKET: DX 6.05877e-05 6.73197e-06 DU -0.0224916 3.81019e-05 DUDX -507.48 -33.8883 18.727 LINE MINIMIZER REDUCING GRADIENT FROM 10634.4 TO 10.6344 PRESSURE: 1483 -4546.21 -127.723 -133.046 -127.723 -4596.71 34.9749 -133.046 34.9749 -4202.59 GPRESSURE: 1483 -4556.23 -124.701 -134.763 -127.007 -4608.83 29.8051 -136.172 34.9717 -4208.73 ENERGY: 1483 2531.4129 3603.2690 5611.0434 10.8383 -89547.8414 1917.0483 0.0000 0.0000 0.0000 -75874.2296 0.0000 -75874.2296 -75874.2296 0.0000 -4448.5023 -4457.9304 329585.6008 -4448.5023 -4457.9304 PRESSURE: 1484 -4555.38 -127.843 -128.723 -127.843 -4598.74 31.7528 -128.723 31.7528 -4194.36 GPRESSURE: 1484 -4562.45 -124.066 -130.395 -125.691 -4610.28 28.6373 -131.495 31.8042 -4207.15 ENERGY: 1484 2532.5343 3606.8482 5611.0526 10.8272 -89554.8102 1916.9361 0.0000 0.0000 0.0000 -75876.6118 0.0000 -75876.6118 -75876.6118 0.0000 -4449.4931 -4459.9609 329585.6008 -4449.4931 -4459.9609 PRESSURE: 1485 -4575.04 -128.004 -120.094 -128.004 -4603.96 25.2553 -120.094 25.2553 -4179.35 GPRESSURE: 1485 -4575.07 -122.746 -121.659 -123.001 -4613.19 26.3221 -122.136 25.4757 -4204.27 ENERGY: 1485 2538.1314 3615.5171 5611.1397 10.8432 -89568.7516 1917.0041 0.0000 0.0000 0.0000 -75876.1161 0.0000 -75876.1161 -75876.1161 0.0000 -4452.7848 -4464.1762 329585.6008 -4452.7848 -4464.1762 LINE MINIMIZER BRACKET: DX 0.000468351 0.000936702 DU -2.38222 0.495775 DUDX -6903.93 -3174.45 4284.92 PRESSURE: 1486 -4563.59 -127.906 -125.019 -127.906 -4600.79 28.988 -125.019 28.988 -4187.7 GPRESSURE: 1486 -4567.83 -123.491 -126.649 -124.531 -4611.53 27.6532 -127.485 29.1039 -4205.89 ENERGY: 1486 2534.3848 3610.3169 5611.0787 10.8279 -89560.7886 1916.9176 0.0000 0.0000 0.0000 -75877.2627 0.0000 -75877.2627 -75877.2627 0.0000 -4450.6951 -4461.7483 329585.6008 -4450.6951 -4461.7483 LINE MINIMIZER BRACKET: DX 0.000401422 0.00053528 DU -0.650846 1.14662 DUDX -3174.45 21.9311 4284.92 PRESSURE: 1487 -4562.75 -127.898 -125.395 -127.898 -4600.58 29.2716 -125.395 29.2716 -4188.35 GPRESSURE: 1487 -4567.29 -123.546 -127.03 -124.646 -4611.41 27.7582 -127.892 29.3802 -4206.01 ENERGY: 1487 2534.1628 3609.9534 5611.0753 10.8274 -89560.1906 1916.9163 0.0000 0.0000 0.0000 -75877.2554 0.0000 -75877.2554 -75877.2554 0.0000 -4450.5603 -4461.5674 329585.6008 -4450.5603 -4461.5674 LINE MINIMIZER BRACKET: DX 4.01422e-05 0.00053528 DU -0.00728571 1.14662 DUDX -297.702 21.9311 4284.92 PRESSURE: 1488 -4563.51 -127.906 -125.056 -127.906 -4600.77 29.016 -125.056 29.016 -4187.77 GPRESSURE: 1488 -4567.77 -123.497 -126.686 -124.543 -4611.52 27.6633 -127.525 29.1313 -4205.9 ENERGY: 1488 2534.3622 3610.2804 5611.0784 10.8278 -89560.7285 1916.9175 0.0000 0.0000 0.0000 -75877.2622 0.0000 -75877.2622 -75877.2622 0.0000 -4450.6811 -4461.7299 329585.6008 -4450.6811 -4461.7299 LINE MINIMIZER BRACKET: DX 4.01422e-06 0.00053528 DU -0.00044055 1.14662 DUDX -10.0349 21.9311 4284.92 LINE MINIMIZER REDUCING GRADIENT FROM 13706 TO 13.706 PRESSURE: 1489 -4563.63 -127.365 -126.836 -127.365 -4598.49 26.3091 -126.836 26.3091 -4201.32 GPRESSURE: 1489 -4566.26 -122.243 -128.661 -122.979 -4609.44 25.6939 -129.193 26.1526 -4216.45 ENERGY: 1489 2533.3643 3613.2795 5611.0955 10.8256 -89567.1188 1916.8935 0.0000 0.0000 0.0000 -75881.6604 0.0000 -75881.6604 -75881.6604 0.0000 -4454.4788 -4464.0527 329585.6008 -4454.4788 -4464.0527 PRESSURE: 1490 -4564.29 -126.799 -128.647 -126.799 -4596.73 23.511 -128.647 23.511 -4215.45 GPRESSURE: 1490 -4564.8 -120.97 -130.662 -121.392 -4607.37 23.6643 -130.887 23.1156 -4227.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 2533.5812 3616.7286 5611.1272 10.8351 -89573.5263 1916.9969 0.0000 0.0000 0.0000 -75884.2573 0.0000 -75884.2573 -75884.2573 0.0000 -4458.8219 -4466.4174 329585.6008 -4458.8219 -4466.4174 PRESSURE: 1491 -4567.26 -125.614 -132.26 -125.614 -4594.67 17.9977 -132.26 17.9977 -4245.28 GPRESSURE: 1491 -4562.06 -118.374 -134.618 -118.17 -4603.13 19.786 -134.235 17.2243 -4248.41 ENERGY: 1491 2537.6715 3624.9729 5611.2342 10.8900 -89586.3221 1917.5818 0.0000 0.0000 0.0000 -75883.9718 0.0000 -75883.9718 -75883.9718 0.0000 -4469.0661 -4471.1976 329585.6008 -4469.0661 -4471.1976 LINE MINIMIZER BRACKET: DX 0.000385642 0.000771283 DU -2.5969 0.285559 DUDX -9016.77 -4325.98 5068.86 PRESSURE: 1492 -4565.44 -126.237 -130.315 -126.237 -4595.55 20.9771 -130.315 20.9771 -4228.91 GPRESSURE: 1492 -4563.56 -119.757 -132.496 -119.891 -4605.45 21.8648 -132.438 20.3899 -4236.87 ENERGY: 1492 2534.8585 3620.3031 5611.1692 10.8544 -89579.4376 1917.2039 0.0000 0.0000 0.0000 -75885.0485 0.0000 -75885.0485 -75885.0485 0.0000 -4463.2989 -4468.6288 329585.6008 -4463.2989 -4468.6288 LINE MINIMIZER BRACKET: DX 0.000355239 0.000416045 DU -0.791158 1.07672 DUDX -4325.98 -1.82687 5068.86 LINE MINIMIZER REDUCING GRADIENT FROM 14677.9 TO 14.6779 PRESSURE: 1493 -4560.56 -128.545 -129.977 -128.545 -4590.78 22.1815 -129.977 22.1815 -4217.91 GPRESSURE: 1493 -4567.47 -122.021 -132.461 -122.316 -4608.05 23.7723 -132.219 22.2457 -4229.47 ENERGY: 1493 2532.0581 3620.3998 5611.1250 10.8096 -89581.4245 1917.4861 0.0000 0.0000 0.0000 -75889.5459 0.0000 -75889.5459 -75889.5459 0.0000 -4456.4173 -4468.3308 329585.6008 -4456.4173 -4468.3308 PRESSURE: 1494 -4556.29 -130.865 -129.654 -130.865 -4586.51 23.3739 -129.654 23.3739 -4207.45 GPRESSURE: 1494 -4571.44 -124.311 -132.432 -124.759 -4610.58 25.6957 -131.998 24.1162 -4222.05 ENERGY: 1494 2530.3748 3620.8702 5611.1007 10.7920 -89583.4131 1917.9191 0.0000 0.0000 0.0000 -75892.3563 0.0000 -75892.3563 -75892.3563 0.0000 -4450.0837 -4468.0210 329585.6008 -4450.0837 -4468.0210 PRESSURE: 1495 -4549.45 -135.494 -128.943 -135.494 -4579.48 25.7772 -128.943 25.7772 -4188.46 GPRESSURE: 1495 -4579.37 -128.903 -132.264 -129.661 -4615.47 29.6357 -131.435 27.9494 -4207.45 ENERGY: 1495 2530.3486 3622.9320 5611.1114 10.8370 -89587.4529 1919.2341 0.0000 0.0000 0.0000 -75892.9898 0.0000 -75892.9898 -75892.9898 0.0000 -4439.1311 -4467.4305 329585.6008 -4439.1311 -4467.4305 PRESSURE: 1496 -4542.89 -144.981 -127.569 -144.981 -4571.5 30.6465 -127.569 30.6465 -4157.22 GPRESSURE: 1496 -4595.62 -138.357 -131.739 -139.702 -4624.37 37.8986 -130.072 35.997 -4178.47 ENERGY: 1496 2543.6238 3631.5534 5611.3710 11.2345 -89595.5883 1923.6406 0.0000 0.0000 0.0000 -75874.1650 0.0000 -75874.1650 -75874.1650 0.0000 -4423.8685 -4466.1561 329585.6008 -4423.8685 -4466.1561 LINE MINIMIZER BRACKET: DX 0.000727235 0.00145447 DU -0.633484 18.8248 DUDX -5451.89 3733.64 22073.7 PRESSURE: 1497 -4551.94 -133.571 -129.229 -133.571 -4582.08 24.8198 -129.229 24.8198 -4195.84 GPRESSURE: 1497 -4576.14 -126.992 -132.336 -127.624 -4613.51 28.0396 -131.668 26.3991 -4213.32 ENERGY: 1497 2529.8231 3621.9159 5611.0975 10.8061 -89585.7976 1918.6291 0.0000 0.0000 0.0000 -75893.5259 0.0000 -75893.5259 -75893.5259 0.0000 -4443.2869 -4467.6558 329585.6008 -4443.2869 -4467.6558 LINE MINIMIZER BRACKET: DX 0.000432404 0.000294831 DU -1.1696 0.536119 DUDX -5451.89 13.0479 3733.64 LINE MINIMIZER REDUCING GRADIENT FROM 13716.9 TO 13.7169 PRESSURE: 1498 -4550.01 -127.542 -131.779 -127.542 -4578.23 22.7701 -131.779 22.7701 -4203.56 GPRESSURE: 1498 -4579.16 -124.976 -135.521 -123.028 -4610.5 28.1095 -135.991 25.6613 -4226.16 ENERGY: 1498 2527.5453 3616.9491 5611.0275 10.8397 -89586.9087 1920.3588 0.0000 0.0000 0.0000 -75900.1883 0.0000 -75900.1883 -75900.1883 0.0000 -4443.9316 -4471.9411 329585.6008 -4443.9316 -4471.9411 PRESSURE: 1499 -4550.06 -121.361 -134.471 -121.361 -4576.28 20.8157 -134.471 20.8157 -4213.27 GPRESSURE: 1499 -4582.24 -122.805 -138.791 -118.275 -4607.43 28.3408 -140.387 25.0858 -4239.01 ENERGY: 1499 2529.5985 3613.2814 5611.0022 10.9298 -89588.0093 1922.6058 0.0000 0.0000 0.0000 -75900.5915 0.0000 -75900.5915 -75900.5915 0.0000 -4446.5349 -4476.2259 329585.6008 -4446.5349 -4476.2259 PRESSURE: 1500 -4556.67 -108.831 -140.305 -108.831 -4577.95 17.0523 -140.305 17.0523 -4238.65 GPRESSURE: 1500 -4589.08 -118.249 -145.612 -108.54 -4600.9 29.1422 -149.382 24.2863 -4264.85 TIMING: 1500 CPU: 15.1028, 0.00971054/step Wall: 15.1028, 0.00971056/step, 0.00674344 hours remaining, 3622.230469 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 2546.6449 3609.8789 5611.0854 11.2884 -89590.2915 1928.6412 0.0000 0.0000 0.0000 -75882.7527 0.0000 -75882.7527 -75882.7527 0.0000 -4457.7568 -4484.9429 329585.6008 -4457.7568 -4484.9429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LINE MINIMIZER BRACKET: DX 0.000711598 0.0014232 DU -0.403219 17.8387 DUDX -4973.19 3753.67 21209.5 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 0.389 seconds, 3622.230 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1501 -4549.78 -124.046 -133.315 -124.046 -4576.89 21.6419 -133.315 21.6419 -4208.82 GPRESSURE: 1501 -4580.89 -123.747 -137.392 -120.338 -4608.76 28.2096 -138.5 25.3025 -4233.44 ENERGY: 1501 2528.1756 3614.7146 5611.0077 10.8836 -89587.5313 1921.5663 0.0000 0.0000 0.0000 -75901.1834 0.0000 -75901.1834 -75901.1834 0.0000 -4445.1619 -4474.3629 329585.6008 -4445.1619 -4474.3629 LINE MINIMIZER BRACKET: DX 0.000402464 0.000309133 DU -0.995194 0.591974 DUDX -4973.19 -36.2351 3753.67 PRESSURE: 1502 -4549.8 -123.786 -133.426 -123.786 -4576.8 21.5589 -133.426 21.5589 -4209.26 GPRESSURE: 1502 -4581.03 -123.662 -137.528 -120.14 -4608.62 28.2219 -138.685 25.2792 -4234.01 ENERGY: 1502 2528.2812 3614.5602 5611.0068 10.8877 -89587.5823 1921.6659 0.0000 0.0000 0.0000 -75901.1804 0.0000 -75901.1804 -75901.1804 0.0000 -4445.2862 -4474.5528 329585.6008 -4445.2862 -4474.5528 LINE MINIMIZER BRACKET: DX 0.000402464 3.09133e-05 DU -0.995194 0.0030342 DUDX -4973.19 -36.2351 342.786 PRESSURE: 1503 -4549.77 -124.011 -133.336 -124.011 -4576.87 21.6276 -133.336 21.6276 -4208.87 GPRESSURE: 1503 -4580.89 -123.736 -137.416 -120.311 -4608.74 28.2078 -138.531 25.2963 -4233.51 ENERGY: 1503 2528.1893 3614.6937 5611.0076 10.8841 -89587.5322 1921.5797 0.0000 0.0000 0.0000 -75901.1777 0.0000 -75901.1777 -75901.1777 0.0000 -4445.1714 -4474.3815 329585.6008 -4445.1714 -4474.3815 LINE MINIMIZER BRACKET: DX 0.000402464 4.16763e-06 DU -0.995194 0.0057091 DUDX -4973.19 -36.2351 14.8524 PRESSURE: 1504 -4549.78 -124.042 -133.317 -124.042 -4576.88 21.6407 -133.317 21.6407 -4208.83 GPRESSURE: 1504 -4580.89 -123.746 -137.394 -120.335 -4608.76 28.2097 -138.503 25.3021 -4233.45 ENERGY: 1504 2528.1769 3614.7125 5611.0077 10.8836 -89587.5320 1921.5677 0.0000 0.0000 0.0000 -75901.1835 0.0000 -75901.1835 -75901.1835 0.0000 -4445.1635 -4474.3655 329585.6008 -4445.1635 -4474.3655 LINE MINIMIZER BRACKET: DX 4.16763e-07 3.75086e-06 DU -1.95696e-05 0.00572867 DUDX -36.2351 -31.1246 14.8524 PRESSURE: 1505 -4549.77 -124.041 -133.318 -124.041 -4576.88 21.6388 -133.318 21.6388 -4208.83 GPRESSURE: 1505 -4580.88 -123.746 -137.395 -120.334 -4608.76 28.2088 -138.505 25.3009 -4233.45 ENERGY: 1505 2528.1782 3614.7107 5611.0077 10.8837 -89587.5303 1921.5689 0.0000 0.0000 0.0000 -75901.1812 0.0000 -75901.1812 -75901.1812 0.0000 -4445.1623 -4474.3651 329585.6008 -4445.1623 -4474.3651 LINE MINIMIZER BRACKET: DX 4.16763e-07 3.75086e-07 DU -1.95696e-05 0.00230014 DUDX -36.2351 -31.1246 -26.5373 PRESSURE: 1506 -4549.78 -124.042 -133.317 -124.042 -4576.88 21.6407 -133.317 21.6407 -4208.83 GPRESSURE: 1506 -4580.89 -123.746 -137.394 -120.335 -4608.76 28.2097 -138.503 25.3021 -4233.45 ENERGY: 1506 2528.1769 3614.7125 5611.0077 10.8836 -89587.5320 1921.5677 0.0000 0.0000 0.0000 -75901.1835 0.0000 -75901.1835 -75901.1835 0.0000 -4445.1635 -4474.3655 329585.6008 -4445.1635 -4474.3655 LINE MINIMIZER REDUCING GRADIENT FROM 13160.3 TO 13.1603 PRESSURE: 1507 -4573.4 -127.856 -133.336 -127.856 -4596.98 24.1707 -133.336 24.1707 -4219.86 GPRESSURE: 1507 -4582.67 -128.354 -136.453 -125.19 -4607.7 30.2692 -139.767 25.6607 -4229.34 ENERGY: 1507 2532.5175 3608.2509 5610.8466 10.8359 -89593.7837 1923.4753 0.0000 0.0000 0.0000 -75907.8575 0.0000 -75907.8575 -75907.8575 0.0000 -4463.4111 -4473.2361 329585.6008 -4463.4111 -4473.2361 PRESSURE: 1508 -4598.84 -131.6 -133.283 -131.6 -4618.64 26.7079 -133.283 26.7079 -4232.46 GPRESSURE: 1508 -4584.61 -132.927 -135.438 -130.002 -4606.54 32.3716 -140.945 26.0687 -4225.19 ENERGY: 1508 2539.7949 3602.8478 5610.7313 10.8340 -89600.1015 1925.7822 0.0000 0.0000 0.0000 -75910.1113 0.0000 -75910.1113 -75910.1113 0.0000 -4483.3148 -4472.1145 329585.6008 -4483.3148 -4472.1145 PRESSURE: 1509 -4654.74 -139.202 -133.196 -139.202 -4666.85 31.7298 -133.196 31.7298 -4262.52 GPRESSURE: 1509 -4588.53 -142.252 -133.385 -139.789 -4604.04 36.6482 -143.305 26.9444 -4216.94 ENERGY: 1509 2563.1714 3595.2430 5610.6384 10.9669 -89612.8777 1931.5830 0.0000 0.0000 0.0000 -75901.2750 0.0000 -75901.2750 -75901.2750 0.0000 -4528.0350 -4469.8357 329585.6008 -4528.0350 -4469.8357 LINE MINIMIZER BRACKET: DX 0.000680795 0.00136159 DU -2.25383 8.83628 DUDX -6618.33 -70.5866 13063.6 PRESSURE: 1510 -4604.1 -132.347 -133.288 -132.347 -4623.16 27.212 -133.288 27.212 -4235.18 GPRESSURE: 1510 -4584.98 -133.842 -135.25 -130.964 -4606.29 32.7953 -141.197 26.1526 -4224.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 2541.6029 3601.8948 5610.7138 10.8391 -89601.3599 1926.2912 0.0000 0.0000 0.0000 -75910.0181 0.0000 -75910.0181 -75910.0181 0.0000 -4487.4793 -4471.8748 329585.6008 -4487.4793 -4471.8748 LINE MINIMIZER BRACKET: DX 0.000680795 0.000136159 DU -2.25383 0.0931978 DUDX -6618.33 -70.5866 1240.15 PRESSURE: 1511 -4599.35 -131.673 -133.286 -131.673 -4619.08 26.7522 -133.286 26.7522 -4232.73 GPRESSURE: 1511 -4584.64 -133.018 -135.422 -130.098 -4606.5 32.4077 -140.972 26.0713 -4225.11 ENERGY: 1511 2539.9704 3602.7506 5610.7295 10.8344 -89600.2206 1925.8323 0.0000 0.0000 0.0000 -75910.1034 0.0000 -75910.1034 -75910.1034 0.0000 -4483.7206 -4472.0825 329585.6008 -4483.7206 -4472.0825 LINE MINIMIZER BRACKET: DX 0.000680795 1.36159e-05 DU -2.25383 0.00794467 DUDX -6618.33 -70.5866 60.4563 PRESSURE: 1512 -4598.89 -131.606 -133.284 -131.606 -4618.69 26.7139 -133.284 26.7139 -4232.49 GPRESSURE: 1512 -4584.62 -132.935 -135.437 -130.011 -4606.54 32.3767 -140.949 26.0705 -4225.18 ENERGY: 1512 2539.8124 3602.8381 5610.7311 10.8341 -89600.1155 1925.7872 0.0000 0.0000 0.0000 -75910.1127 0.0000 -75910.1127 -75910.1127 0.0000 -4483.3578 -4472.1137 329585.6008 -4483.3578 -4472.1137 LINE MINIMIZER BRACKET: DX 1.36159e-06 1.22543e-05 DU -0.00135228 0.00929695 DUDX -70.5866 -57.487 60.4563 PRESSURE: 1513 -4598.94 -131.613 -133.284 -131.613 -4618.73 26.7183 -133.284 26.7183 -4232.52 GPRESSURE: 1513 -4584.62 -132.944 -135.435 -130.02 -4606.54 32.3804 -140.951 26.0711 -4225.18 ENERGY: 1513 2539.8281 3602.8293 5610.7310 10.8341 -89600.1269 1925.7917 0.0000 0.0000 0.0000 -75910.1127 0.0000 -75910.1127 -75910.1127 0.0000 -4483.3952 -4472.1118 329585.6008 -4483.3952 -4472.1118 LINE MINIMIZER BRACKET: DX 1.22543e-06 1.10289e-05 DU -7.72475e-05 0.0093742 DUDX -57.487 -45.6929 60.4563 PRESSURE: 1514 -4598.98 -131.619 -133.284 -131.619 -4618.76 26.7219 -133.284 26.7219 -4232.54 GPRESSURE: 1514 -4584.62 -132.952 -135.434 -130.028 -4606.53 32.3832 -140.953 26.0713 -4225.17 ENERGY: 1514 2539.8423 3602.8215 5610.7308 10.8341 -89600.1374 1925.7957 0.0000 0.0000 0.0000 -75910.1130 0.0000 -75910.1130 -75910.1130 0.0000 -4483.4290 -4472.1101 329585.6008 -4483.4290 -4472.1101 LINE MINIMIZER BRACKET: DX 1.10289e-06 9.926e-06 DU -0.000216044 0.00959024 DUDX -45.6929 -35.0754 60.4563 PRESSURE: 1515 -4599.01 -131.626 -133.284 -131.626 -4618.8 26.7258 -133.284 26.7258 -4232.56 GPRESSURE: 1515 -4584.62 -132.959 -135.433 -130.036 -4606.53 32.3866 -140.955 26.0722 -4225.17 ENERGY: 1515 2539.8551 3602.8144 5610.7307 10.8342 -89600.1446 1925.7994 0.0000 0.0000 0.0000 -75910.1109 0.0000 -75910.1109 -75910.1109 0.0000 -4483.4568 -4472.1060 329585.6008 -4483.4568 -4472.1060 LINE MINIMIZER BRACKET: DX 1.10289e-06 9.926e-07 DU -0.000216044 0.00208228 DUDX -45.6929 -35.0754 -25.5282 PRESSURE: 1516 -4598.98 -131.619 -133.284 -131.619 -4618.76 26.7219 -133.284 26.7219 -4232.54 GPRESSURE: 1516 -4584.62 -132.952 -135.434 -130.028 -4606.53 32.3832 -140.953 26.0713 -4225.17 ENERGY: 1516 2539.8423 3602.8215 5610.7308 10.8341 -89600.1374 1925.7957 0.0000 0.0000 0.0000 -75910.1130 0.0000 -75910.1130 -75910.1130 0.0000 -4483.4290 -4472.1101 329585.6008 -4483.4290 -4472.1101 LINE MINIMIZER REDUCING GRADIENT FROM 15003.5 TO 15.0035 PRESSURE: 1517 -4604.68 -124.001 -133.753 -124.001 -4630.46 23.615 -133.753 23.615 -4238.4 GPRESSURE: 1517 -4574.68 -124.237 -133.44 -123.287 -4605.08 28.5115 -140.69 21.4264 -4212.45 ENERGY: 1517 2543.0589 3596.9028 5610.5574 10.8737 -89604.9876 1927.2564 0.0000 0.0000 0.0000 -75916.3383 0.0000 -75916.3383 -75916.3383 0.0000 -4491.1797 -4464.0682 329585.6008 -4491.1797 -4464.0682 PRESSURE: 1518 -4612.29 -116.446 -134.121 -116.446 -4643.92 20.5783 -134.121 20.5783 -4246.04 GPRESSURE: 1518 -4564.98 -115.572 -131.344 -116.587 -4603.73 24.7111 -140.316 16.8618 -4199.89 ENERGY: 1518 2550.2063 3592.2651 5610.4416 10.9862 -89609.8644 1929.1303 0.0000 0.0000 0.0000 -75916.8350 0.0000 -75916.8350 -75916.8350 0.0000 -4500.7531 -4456.1964 329585.6008 -4500.7531 -4456.1964 PRESSURE: 1519 -4633.58 -101.637 -134.758 -101.637 -4676.16 14.4935 -134.758 14.4935 -4266.21 GPRESSURE: 1519 -4546.62 -98.5016 -127.038 -103.434 -4601.31 17.0975 -139.456 7.72308 -4174.8 ENERGY: 1519 2576.3411 3586.8307 5610.3841 11.4276 -89619.6374 1934.1034 0.0000 0.0000 0.0000 -75900.5505 0.0000 -75900.5505 -75900.5505 0.0000 -4525.3149 -4440.9075 329585.6008 -4525.3149 -4440.9075 LINE MINIMIZER BRACKET: DX 0.000606072 0.00121214 DU -0.496658 16.2845 DUDX -5564.34 3886.21 22833.7 PRESSURE: 1520 -4608.91 -119.541 -133.971 -119.541 -4638.21 21.8569 -133.971 21.8569 -4242.64 GPRESSURE: 1520 -4568.94 -119.128 -132.213 -119.333 -4604.33 26.3053 -140.473 18.7688 -4205.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 2546.7778 3594.0249 5610.4824 10.9309 -89607.8533 1928.3067 0.0000 0.0000 0.0000 -75917.3306 0.0000 -75917.3306 -75917.3306 0.0000 -4496.5858 -4459.4309 329585.6008 -4496.5858 -4459.4309 LINE MINIMIZER BRACKET: DX 0.000355808 0.000250264 DU -0.992319 0.495661 DUDX -5564.34 -17.8364 3886.21 PRESSURE: 1521 -4609.24 -119.244 -133.993 -119.244 -4638.76 21.7278 -133.993 21.7278 -4242.97 GPRESSURE: 1521 -4568.55 -118.785 -132.135 -119.071 -4604.27 26.1439 -140.464 18.5769 -4204.51 ENERGY: 1521 2547.0904 3593.8391 5610.4779 10.9359 -89608.0572 1928.3859 0.0000 0.0000 0.0000 -75917.3280 0.0000 -75917.3280 -75917.3280 0.0000 -4496.9920 -4459.1100 329585.6008 -4496.9920 -4459.1100 LINE MINIMIZER BRACKET: DX 0.000355808 2.50264e-05 DU -0.992319 0.00260002 DUDX -5564.34 -17.8364 372.497 PRESSURE: 1522 -4608.94 -119.509 -133.973 -119.509 -4638.26 21.846 -133.973 21.846 -4242.67 GPRESSURE: 1522 -4568.9 -119.091 -132.205 -119.305 -4604.32 26.291 -140.472 18.7515 -4204.97 ENERGY: 1522 2546.8088 3594.0062 5610.4819 10.9314 -89607.8715 1928.3146 0.0000 0.0000 0.0000 -75917.3286 0.0000 -75917.3286 -75917.3286 0.0000 -4496.6237 -4459.3963 329585.6008 -4496.6237 -4459.3963 LINE MINIMIZER BRACKET: DX 0.000355808 2.50264e-06 DU -0.992319 0.00202745 DUDX -5564.34 -17.8364 21.1985 PRESSURE: 1523 -4608.92 -119.538 -133.971 -119.538 -4638.21 21.8557 -133.971 21.8557 -4242.64 GPRESSURE: 1523 -4568.94 -119.124 -132.212 -119.331 -4604.33 26.3037 -140.473 18.7669 -4205.01 ENERGY: 1523 2546.7809 3594.0230 5610.4823 10.9310 -89607.8554 1928.3075 0.0000 0.0000 0.0000 -75917.3306 0.0000 -75917.3306 -75917.3306 0.0000 -4496.5899 -4459.4276 329585.6008 -4496.5899 -4459.4276 LINE MINIMIZER BRACKET: DX 0.000355808 2.50264e-07 DU -0.992319 1.41571e-05 DUDX -5564.34 -17.8364 -13.9338 PRESSURE: 1524 -4608.91 -119.541 -133.971 -119.541 -4638.21 21.8569 -133.971 21.8569 -4242.64 GPRESSURE: 1524 -4568.94 -119.128 -132.213 -119.333 -4604.33 26.3053 -140.473 18.7688 -4205.02 ENERGY: 1524 2546.7778 3594.0249 5610.4824 10.9309 -89607.8533 1928.3067 0.0000 0.0000 0.0000 -75917.3306 0.0000 -75917.3306 -75917.3306 0.0000 -4496.5858 -4459.4309 329585.6008 -4496.5858 -4459.4309 LINE MINIMIZER REDUCING GRADIENT FROM 12375.4 TO 12.3754 PRESSURE: 1525 -4600.71 -122.972 -133.939 -122.972 -4626.63 27.0569 -133.939 27.0569 -4244.18 GPRESSURE: 1525 -4571.86 -122.341 -128.269 -123.481 -4600.81 30.2815 -136.934 22.7696 -4214.73 ENERGY: 1525 2544.3210 3590.0208 5610.2357 10.9210 -89608.5040 1930.3215 0.0000 0.0000 0.0000 -75922.6840 0.0000 -75922.6840 -75922.6840 0.0000 -4490.5087 -4462.4660 329585.6008 -4490.5087 -4462.4660 PRESSURE: 1526 -4594.07 -126.401 -133.88 -126.401 -4616.7 32.2621 -133.88 32.2621 -4247.17 GPRESSURE: 1526 -4574.95 -125.544 -124.313 -127.622 -4597.57 34.2737 -133.376 26.7751 -4224.56 ENERGY: 1526 2545.3141 3587.2718 5610.0416 10.9533 -89609.1688 1932.6344 0.0000 0.0000 0.0000 -75922.9536 0.0000 -75922.9536 -75922.9536 0.0000 -4485.9809 -4465.6956 329585.6008 -4485.9809 -4465.6956 PRESSURE: 1527 -4585.96 -133.387 -133.299 -133.387 -4601.36 42.8433 -133.299 42.8433 -4257.43 GPRESSURE: 1527 -4582.16 -132.059 -115.977 -136.018 -4591.5 42.4398 -125.841 34.962 -4244.61 ENERGY: 1527 2557.6358 3585.5485 5609.8117 11.1462 -89610.5458 1938.1507 0.0000 0.0000 0.0000 -75908.2528 0.0000 -75908.2528 -75908.2528 0.0000 -4481.5832 -4472.7558 329585.6008 -4481.5832 -4472.7558 LINE MINIMIZER BRACKET: DX 0.000641158 0.00128232 DU -0.269611 14.7008 DUDX -4447.56 3476.65 19323 PRESSURE: 1528 -4596.83 -124.846 -133.939 -124.846 -4621.01 29.9198 -133.939 29.9198 -4245.66 GPRESSURE: 1528 -4573.54 -124.091 -126.111 -125.75 -4599.07 32.4717 -134.993 24.9705 -4220.17 ENERGY: 1528 2544.4452 3588.3428 5610.1217 10.9336 -89608.8933 1931.5660 0.0000 0.0000 0.0000 -75923.4841 0.0000 -75923.4841 -75923.4841 0.0000 -4487.8358 -4464.2580 329585.6008 -4487.8358 -4464.2580 LINE MINIMIZER BRACKET: DX 0.00035517 0.000285988 DU -0.800111 0.5305 DUDX -4447.56 -57.74 3476.65 PRESSURE: 1529 -4596.55 -125 -133.932 -125 -4620.57 30.1572 -133.932 30.1572 -4245.81 GPRESSURE: 1529 -4573.69 -124.235 -125.93 -125.936 -4598.91 32.6546 -134.831 25.1533 -4220.61 ENERGY: 1529 2544.5012 3588.2244 5610.1132 10.9352 -89608.9258 1931.6702 0.0000 0.0000 0.0000 -75923.4816 0.0000 -75923.4816 -75923.4816 0.0000 -4487.6424 -4464.4057 329585.6008 -4487.6424 -4464.4057 LINE MINIMIZER BRACKET: DX 0.00035517 2.85988e-05 DU -0.800111 0.00252728 DUDX -4447.56 -57.74 295.711 PRESSURE: 1530 -4596.77 -124.873 -133.939 -124.873 -4620.92 29.9689 -133.939 29.9689 -4245.69 GPRESSURE: 1530 -4573.57 -124.117 -126.076 -125.784 -4599.03 32.5098 -134.962 25.0088 -4220.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 2544.4557 3588.3192 5610.1200 10.9340 -89608.8960 1931.5865 0.0000 0.0000 0.0000 -75923.4806 0.0000 -75923.4806 -75923.4806 0.0000 -4487.7929 -4464.2827 329585.6008 -4487.7929 -4464.2827 LINE MINIMIZER BRACKET: DX 0.00035517 5.65087e-06 DU -0.800111 0.00346301 DUDX -4447.56 -57.74 12.1048 LINE MINIMIZER REDUCING GRADIENT FROM 11039.7 TO 11.0397 PRESSURE: 1531 -4579.58 -124.824 -136.953 -124.824 -4616.2 25.806 -136.953 25.806 -4222.71 GPRESSURE: 1531 -4567.71 -125.615 -128.113 -126.879 -4602.52 26.6906 -135.464 19.8852 -4217.07 ENERGY: 1531 2541.4101 3588.4095 5609.8639 10.7712 -89611.9235 1933.1458 0.0000 0.0000 0.0000 -75928.3230 0.0000 -75928.3230 -75928.3230 0.0000 -4472.8284 -4462.4311 329585.6008 -4472.8284 -4462.4311 PRESSURE: 1532 -4563.78 -124.846 -139.923 -124.846 -4612.66 21.6014 -139.923 21.6014 -4200.9 GPRESSURE: 1532 -4562.13 -127.192 -130.111 -128.044 -4606.06 20.8583 -135.928 14.7401 -4213.9 ENERGY: 1532 2541.3047 3589.4550 5609.6558 10.6564 -89614.9252 1934.9618 0.0000 0.0000 0.0000 -75928.8916 0.0000 -75928.8916 -75928.8916 0.0000 -4459.1130 -4460.6958 329585.6008 -4459.1130 -4460.6958 PRESSURE: 1533 -4536.62 -125.192 -145.839 -125.192 -4609.41 12.9743 -145.839 12.9743 -4161.83 GPRESSURE: 1533 -4552.04 -130.67 -134.063 -130.699 -4613.57 9.04686 -136.831 4.28203 -4208.65 ENERGY: 1533 2549.9021 3594.4136 5609.3842 10.5673 -89621.2937 1939.3584 0.0000 0.0000 0.0000 -75917.6681 0.0000 -75917.6681 -75917.6681 0.0000 -4435.9525 -4458.0901 329585.6008 -4435.9525 -4458.0901 LINE MINIMIZER BRACKET: DX 0.000634107 0.00126821 DU -0.56855 11.2234 DUDX -4373.36 2284.72 15580.2 PRESSURE: 1534 -4569.25 -124.815 -138.847 -124.815 -4613.79 23.1179 -138.847 23.1179 -4208.57 GPRESSURE: 1534 -4564.06 -126.604 -129.384 -127.604 -4604.78 22.9544 -135.751 16.5905 -4215.01 ENERGY: 1534 2541.0045 3588.9697 5609.7250 10.6921 -89613.8293 1934.2802 0.0000 0.0000 0.0000 -75929.1579 0.0000 -75929.1579 -75929.1579 0.0000 -4463.8696 -4461.2812 329585.6008 -4463.8696 -4461.2812 LINE MINIMIZER BRACKET: DX 0.00040641 0.000227696 DU -0.834872 0.266323 DUDX -4373.36 -105.105 2284.72 PRESSURE: 1535 -4568.7 -124.828 -138.954 -124.828 -4613.66 22.9665 -138.954 22.9665 -4207.79 GPRESSURE: 1535 -4563.86 -126.673 -129.456 -127.659 -4604.9 22.7448 -135.768 16.4064 -4214.89 ENERGY: 1535 2541.0174 3589.0127 5609.7178 10.6883 -89613.9363 1934.3469 0.0000 0.0000 0.0000 -75929.1532 0.0000 -75929.1532 -75929.1532 0.0000 -4463.3834 -4461.2188 329585.6008 -4463.3834 -4461.2188 LINE MINIMIZER BRACKET: DX 0.00040641 2.27696e-05 DU -0.834872 0.00467185 DUDX -4373.36 -105.105 133.901 PRESSURE: 1536 -4569.16 -124.824 -138.865 -124.824 -4613.77 23.092 -138.865 23.092 -4208.45 GPRESSURE: 1536 -4564.03 -126.623 -129.396 -127.62 -4604.8 22.9187 -135.754 16.559 -4215 ENERGY: 1536 2541.0064 3588.9769 5609.7237 10.6915 -89613.8520 1934.2915 0.0000 0.0000 0.0000 -75929.1620 0.0000 -75929.1620 -75929.1620 0.0000 -4463.7924 -4461.2760 329585.6008 -4463.7924 -4461.2760 LINE MINIMIZER BRACKET: DX 3.85648e-06 1.89131e-05 DU -0.00409619 0.00876805 DUDX -105.105 -64.6132 133.901 PRESSURE: 1537 -4569.11 -124.825 -138.874 -124.825 -4613.76 23.0793 -138.874 23.0793 -4208.38 GPRESSURE: 1537 -4564.01 -126.629 -129.402 -127.624 -4604.81 22.9013 -135.755 16.5435 -4214.99 ENERGY: 1537 2541.0074 3588.9804 5609.7231 10.6912 -89613.8613 1934.2970 0.0000 0.0000 0.0000 -75929.1622 0.0000 -75929.1622 -75929.1622 0.0000 -4463.7525 -4461.2713 329585.6008 -4463.7525 -4461.2713 LINE MINIMIZER BRACKET: DX 1.89131e-06 1.70218e-05 DU -0.000191209 0.00895926 DUDX -64.6132 -44.7573 133.901 PRESSURE: 1538 -4569.07 -124.826 -138.884 -124.826 -4613.75 23.0669 -138.884 23.0669 -4208.33 GPRESSURE: 1538 -4564 -126.634 -129.409 -127.628 -4604.82 22.8845 -135.758 16.5285 -4214.98 ENERGY: 1538 2541.0083 3588.9836 5609.7226 10.6909 -89613.8709 1934.3020 0.0000 0.0000 0.0000 -75929.1635 0.0000 -75929.1635 -75929.1635 0.0000 -4463.7180 -4461.2686 329585.6008 -4463.7180 -4461.2686 LINE MINIMIZER BRACKET: DX 1.70218e-06 1.53196e-05 DU -0.00137681 0.0103361 DUDX -44.7573 -26.8831 133.901 PRESSURE: 1539 -4569.04 -124.826 -138.891 -124.826 -4613.74 23.0578 -138.891 23.0578 -4208.28 GPRESSURE: 1539 -4563.99 -126.637 -129.414 -127.631 -4604.83 22.8715 -135.759 16.5171 -4214.97 ENERGY: 1539 2541.0091 3588.9865 5609.7221 10.6906 -89613.8787 1934.3065 0.0000 0.0000 0.0000 -75929.1639 0.0000 -75929.1639 -75929.1639 0.0000 -4463.6861 -4461.2651 329585.6008 -4463.6861 -4461.2651 LINE MINIMIZER BRACKET: DX 1.53196e-06 1.37877e-05 DU -0.000342835 0.0106789 DUDX -26.8831 -10.8027 133.901 LINE MINIMIZER REDUCING GRADIENT FROM 10843.2 TO 10.8432 PRESSURE: 1540 -4573.26 -120.78 -134.764 -120.78 -4616.87 23.122 -134.764 23.122 -4210.65 GPRESSURE: 1540 -4564.71 -123.26 -126.896 -124.367 -4606.5 22.8088 -132.237 17.8526 -4214.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 2539.9624 3594.0755 5609.5583 10.6020 -89624.8256 1936.4188 0.0000 0.0000 0.0000 -75934.2085 0.0000 -75934.2085 -75934.2085 0.0000 -4466.9269 -4461.8048 329585.6008 -4466.9269 -4461.8048 PRESSURE: 1541 -4578.78 -116.632 -130.717 -116.632 -4621.04 23.2771 -130.717 23.2771 -4214.31 GPRESSURE: 1541 -4565.62 -119.796 -124.45 -121.017 -4608.04 22.8482 -128.799 19.288 -4213.63 ENERGY: 1541 2540.9020 3599.9414 5609.4293 10.5576 -89635.8366 1938.7725 0.0000 0.0000 0.0000 -75936.2339 0.0000 -75936.2339 -75936.2339 0.0000 -4471.3725 -4462.4312 329585.6008 -4471.3725 -4462.4312 PRESSURE: 1542 -4593.58 -108.186 -122.588 -108.186 -4632.56 23.5833 -122.588 23.5833 -4224.94 GPRESSURE: 1542 -4567.98 -112.78 -119.514 -114.19 -4610.85 22.9383 -121.905 22.1812 -4212.48 ENERGY: 1542 2548.7676 3613.9956 5609.2746 10.6026 -89657.8859 1944.1932 0.0000 0.0000 0.0000 -75931.0522 0.0000 -75931.0522 -75931.0522 0.0000 -4483.6907 -4463.7711 329585.6008 -4483.6907 -4463.7711 LINE MINIMIZER BRACKET: DX 0.000605634 0.00121127 DU -2.02539 5.18171 DUDX -5796.29 -747.657 9361.67 PRESSURE: 1543 -4580.02 -115.794 -129.891 -115.794 -4622 23.3305 -129.891 23.3305 -4215.18 GPRESSURE: 1543 -4565.82 -119.097 -123.944 -120.337 -4608.34 22.8771 -128.095 19.5974 -4213.52 ENERGY: 1543 2541.3288 3601.2076 5609.4076 10.5541 -89638.0419 1939.2719 0.0000 0.0000 0.0000 -75936.2719 0.0000 -75936.2719 -75936.2719 0.0000 -4472.4009 -4462.5628 329585.6008 -4472.4009 -4462.5628 LINE MINIMIZER BRACKET: DX 0.000121127 0.00109014 DU -0.0379867 5.2197 DUDX -747.657 262.39 9361.67 PRESSURE: 1544 -4579.74 -115.992 -130.084 -115.992 -4621.78 23.3181 -130.084 23.3181 -4214.98 GPRESSURE: 1544 -4565.78 -119.264 -124.065 -120.5 -4608.28 22.87 -128.261 19.5262 -4213.55 ENERGY: 1544 2541.2246 3600.9165 5609.4124 10.5547 -89637.5421 1939.1573 0.0000 0.0000 0.0000 -75936.2765 0.0000 -75936.2765 -75936.2765 0.0000 -4472.1656 -4462.5351 329585.6008 -4472.1656 -4462.5351 LINE MINIMIZER BRACKET: DX 9.35379e-05 2.75889e-05 DU -0.0426345 0.0046478 DUDX -747.657 32.3586 262.39 PRESSURE: 1545 -4579.64 -116.057 -130.149 -116.057 -4621.71 23.3188 -130.149 23.3188 -4214.91 GPRESSURE: 1545 -4565.76 -119.319 -124.105 -120.553 -4608.26 22.8726 -128.318 19.5076 -4213.56 ENERGY: 1545 2541.1902 3600.8182 5609.4141 10.5549 -89637.3741 1939.1186 0.0000 0.0000 0.0000 -75936.2781 0.0000 -75936.2781 -75936.2781 0.0000 -4472.0881 -4462.5276 329585.6008 -4472.0881 -4462.5276 LINE MINIMIZER BRACKET: DX 8.41841e-05 9.35379e-06 DU -0.0442296 0.0015951 DUDX -747.657 -45.6302 32.3586 PRESSURE: 1546 -4579.65 -116.051 -130.142 -116.051 -4621.72 23.318 -130.142 23.318 -4214.92 GPRESSURE: 1546 -4565.76 -119.313 -124.101 -120.547 -4608.26 22.8717 -128.311 19.5088 -4213.56 ENERGY: 1546 2541.1938 3600.8285 5609.4139 10.5549 -89637.3910 1939.1227 0.0000 0.0000 0.0000 -75936.2771 0.0000 -75936.2771 -75936.2771 0.0000 -4472.0952 -4462.5274 329585.6008 -4472.0952 -4462.5274 LINE MINIMIZER BRACKET: DX 8.41841e-05 9.87268e-07 DU -0.0442296 0.000988377 DUDX -747.657 -45.6302 -37.3977 PRESSURE: 1547 -4579.64 -116.057 -130.149 -116.057 -4621.71 23.3188 -130.149 23.3188 -4214.91 GPRESSURE: 1547 -4565.76 -119.319 -124.105 -120.553 -4608.26 22.8726 -128.318 19.5076 -4213.56 ENERGY: 1547 2541.1902 3600.8182 5609.4141 10.5549 -89637.3741 1939.1186 0.0000 0.0000 0.0000 -75936.2781 0.0000 -75936.2781 -75936.2781 0.0000 -4472.0881 -4462.5276 329585.6008 -4472.0881 -4462.5276 LINE MINIMIZER REDUCING GRADIENT FROM 11045.1 TO 11.0451 PRESSURE: 1548 -4573.89 -123.706 -131.321 -123.706 -4619.43 23.3331 -131.321 23.3331 -4217.72 GPRESSURE: 1548 -4564.44 -125.885 -126.617 -126.755 -4610.11 24.0449 -131.145 22.0501 -4213.14 ENERGY: 1548 2539.9774 3605.6069 5609.2723 10.5614 -89647.3836 1940.8400 0.0000 0.0000 0.0000 -75941.1255 0.0000 -75941.1255 -75941.1255 0.0000 -4470.3463 -4462.5636 329585.6008 -4470.3463 -4462.5636 PRESSURE: 1549 -4569.33 -131.22 -132.542 -131.22 -4618.19 23.3549 -132.542 23.3549 -4221.7 GPRESSURE: 1549 -4563.16 -132.34 -129.151 -132.837 -4611.87 25.2659 -134.013 24.6498 -4212.72 ENERGY: 1549 2540.8526 3611.1085 5609.1573 10.5835 -89657.3884 1942.8086 0.0000 0.0000 0.0000 -75942.8779 0.0000 -75942.8779 -75942.8779 0.0000 -4469.7379 -4462.5830 329585.6008 -4469.7379 -4462.5830 PRESSURE: 1550 -4564.02 -146.122 -135.085 -146.122 -4619.05 23.3163 -135.085 23.3163 -4233.17 GPRESSURE: 1550 -4560.99 -145.176 -134.241 -144.91 -4615.32 27.7511 -139.827 29.8899 -4211.87 TIMING: 1550 CPU: 15.9696, 0.017336/step Wall: 15.9696, 0.017336/step, 0.0117981 hours remaining, 3622.230469 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 2548.8919 3624.2389 5609.0056 10.6751 -89677.5157 1947.4764 0.0000 0.0000 0.0000 -75937.2278 0.0000 -75937.2278 -75937.2278 0.0000 -4472.0830 -4462.7257 329585.6008 -4472.0830 -4462.7257 LINE MINIMIZER BRACKET: DX 0.00057561 0.00115122 DU -1.75235 5.65008 DUDX -5730.76 -419.532 10205.6 PRESSURE: 1551 -4568.58 -132.728 -132.807 -132.728 -4618.07 23.3682 -132.807 23.3682 -4222.61 GPRESSURE: 1551 -4562.93 -133.638 -129.677 -134.058 -4612.22 25.5242 -134.607 25.1858 -4212.62 ENERGY: 1551 2541.2787 3612.2941 5609.1374 10.5899 -89659.3905 1943.2317 0.0000 0.0000 0.0000 -75942.8587 0.0000 -75942.8587 -75942.8587 0.0000 -4469.7544 -4462.5868 329585.6008 -4469.7544 -4462.5868 LINE MINIMIZER BRACKET: DX 0.00057561 0.000115122 DU -1.75235 0.0191565 DUDX -5730.76 -419.532 642.314 PRESSURE: 1552 -4569.04 -131.751 -132.637 -131.751 -4618.14 23.3587 -132.637 23.3587 -4222.01 GPRESSURE: 1552 -4563.06 -132.795 -129.339 -133.265 -4611.99 25.3579 -134.226 24.8409 -4212.67 ENERGY: 1552 2540.9956 3611.5296 5609.1500 10.5857 -89658.0980 1942.9590 0.0000 0.0000 0.0000 -75942.8780 0.0000 -75942.8780 -75942.8780 0.0000 -4469.7301 -4462.5756 329585.6008 -4469.7301 -4462.5756 LINE MINIMIZER BRACKET: DX 4.1214e-05 7.3908e-05 DU -0.000158808 0.0193154 DUDX -419.532 -39.3919 642.314 LINE MINIMIZER REDUCING GRADIENT FROM 11262.3 TO 11.2623 PRESSURE: 1553 -4556.73 -126.221 -132.01 -126.221 -4608.86 19.1452 -132.01 19.1452 -4204.56 GPRESSURE: 1553 -4566.62 -127.519 -130.731 -126.726 -4615.41 20.2989 -135.565 21.4048 -4210.3 ENERGY: 1553 2537.4801 3613.3186 5608.9582 10.5788 -89662.7205 1944.8974 0.0000 0.0000 0.0000 -75947.4874 0.0000 -75947.4874 -75947.4874 0.0000 -4456.7139 -4464.1110 329585.6008 -4456.7139 -4464.1110 PRESSURE: 1554 -4545.62 -120.52 -131.418 -120.52 -4600.81 14.9453 -131.418 14.9453 -4188.48 GPRESSURE: 1554 -4570.26 -122.108 -132.112 -120.06 -4618.92 15.3096 -136.906 18.0337 -4208.12 ENERGY: 1554 2536.1006 3615.8415 5608.7988 10.6061 -89667.4338 1947.0642 0.0000 0.0000 0.0000 -75949.0226 0.0000 -75949.0226 -75949.0226 0.0000 -4444.9679 -4465.7679 329585.6008 -4444.9679 -4465.7679 PRESSURE: 1555 -4527.09 -108.922 -130.272 -108.922 -4587.99 6.5419 -130.272 6.5419 -4160.22 GPRESSURE: 1555 -4577.84 -111.223 -134.785 -106.677 -4625.79 5.49199 -139.516 11.4416 -4204.12 ENERGY: 1555 2539.7367 3623.0888 5608.5760 10.7614 -89676.9717 1952.0755 0.0000 0.0000 0.0000 -75942.7334 0.0000 -75942.7334 -75942.7334 0.0000 -4425.1009 -4469.2498 329585.6008 -4425.1009 -4469.2498 LINE MINIMIZER BRACKET: DX 0.000549474 0.00109895 DU -1.53519 6.28924 DUDX -5585.87 75.8687 11372.7 PRESSURE: 1556 -4546.68 -121.084 -131.471 -121.084 -4601.53 15.3582 -131.471 15.3582 -4189.99 GPRESSURE: 1556 -4569.89 -122.642 -131.969 -120.719 -4618.53 15.7979 -136.768 18.3613 -4208.31 ENERGY: 1556 2536.1426 3615.5562 5608.8133 10.6018 -89666.9421 1946.8373 0.0000 0.0000 0.0000 -75948.9909 0.0000 -75948.9909 -75948.9909 0.0000 -4446.0660 -4465.5778 329585.6008 -4446.0660 -4465.5778 LINE MINIMIZER BRACKET: DX 5.49474e-05 0.00109895 DU -0.0317551 6.28924 DUDX -489.794 75.8687 11372.7 PRESSURE: 1557 -4545.72 -120.58 -131.423 -120.58 -4600.88 14.9818 -131.423 14.9818 -4188.63 GPRESSURE: 1557 -4570.22 -122.164 -132.098 -120.128 -4618.88 15.3541 -136.892 18.0618 -4208.14 ENERGY: 1557 2536.1039 3615.8126 5608.8003 10.6057 -89667.3843 1947.0414 0.0000 0.0000 0.0000 -75949.0205 0.0000 -75949.0205 -75949.0205 0.0000 -4445.0768 -4465.7482 329585.6008 -4445.0768 -4465.7482 LINE MINIMIZER BRACKET: DX 5.49474e-06 0.00109895 DU -0.00209881 6.28924 DUDX 19.302 75.8687 11372.7 PRESSURE: 1558 -4545.62 -120.52 -131.418 -120.52 -4600.81 14.9453 -131.418 14.9453 -4188.48 GPRESSURE: 1558 -4570.26 -122.108 -132.112 -120.06 -4618.92 15.3096 -136.906 18.0338 -4208.12 ENERGY: 1558 2536.1006 3615.8415 5608.7988 10.6061 -89667.4338 1947.0642 0.0000 0.0000 0.0000 -75949.0226 0.0000 -75949.0226 -75949.0226 0.0000 -4444.9679 -4465.7679 329585.6008 -4444.9679 -4465.7679 LINE MINIMIZER REDUCING GRADIENT FROM 10667.2 TO 10.6672 PRESSURE: 1559 -4538.86 -124.736 -130.227 -124.736 -4594.24 21.1273 -130.227 21.1273 -4190.41 GPRESSURE: 1559 -4568.14 -127.009 -132.797 -124.537 -4616.41 21.0281 -136.23 24.9545 -4214.27 ENERGY: 1559 2532.8213 3615.8523 5608.6991 10.6652 -89670.3396 1949.0128 0.0000 0.0000 0.0000 -75953.2888 0.0000 -75953.2888 -75953.2888 0.0000 -4441.1716 -4466.2732 329585.6008 -4441.1716 -4466.2732 PRESSURE: 1560 -4533.43 -128.931 -129.06 -128.931 -4588.94 27.3128 -129.06 27.3128 -4193.64 GPRESSURE: 1560 -4566.31 -131.924 -133.476 -129.039 -4614.1 26.7968 -135.557 31.9159 -4220.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 2531.5759 3616.5228 5608.6367 10.7791 -89673.4163 1951.1574 0.0000 0.0000 0.0000 -75954.7445 0.0000 -75954.7445 -75954.7445 0.0000 -4438.6698 -4467.0226 329585.6008 -4438.6698 -4467.0226 PRESSURE: 1561 -4525.86 -137.138 -126.636 -137.138 -4581.61 39.5244 -126.636 39.5244 -4203.72 GPRESSURE: 1561 -4562.84 -141.698 -134.706 -137.974 -4609.62 38.311 -134.104 45.8099 -4233.87 ENERGY: 1561 2535.1818 3619.8527 5608.6243 11.1746 -89679.6638 1956.0316 0.0000 0.0000 0.0000 -75948.7988 0.0000 -75948.7988 -75948.7988 0.0000 -4437.0602 -4468.7739 329585.6008 -4437.0602 -4468.7739 LINE MINIMIZER BRACKET: DX 0.000542661 0.00108532 DU -1.45561 5.94566 DUDX -5269.98 128.125 10940.2 PRESSURE: 1562 -4533.95 -128.52 -129.15 -128.52 -4589.45 26.6809 -129.15 26.6809 -4193.26 GPRESSURE: 1562 -4566.51 -131.439 -133.384 -128.595 -4614.36 26.2045 -135.597 31.2043 -4220.01 ENERGY: 1562 2531.6089 3616.4260 5608.6413 10.7652 -89673.1218 1950.9341 0.0000 0.0000 0.0000 -75954.7463 0.0000 -75954.7463 -75954.7463 0.0000 -4438.8862 -4466.9612 329585.6008 -4438.8862 -4466.9612 LINE MINIMIZER BRACKET: DX 0.000488395 5.42661e-05 DU -1.45743 0.00181372 DUDX -5269.98 -411.858 128.125 PRESSURE: 1563 -4533.71 -128.705 -129.104 -128.705 -4589.23 26.9691 -129.104 26.9691 -4193.43 GPRESSURE: 1563 -4566.42 -131.657 -133.423 -128.795 -4614.25 26.4752 -135.574 31.5294 -4220.31 ENERGY: 1563 2531.5911 3616.4700 5608.6391 10.7715 -89673.2610 1951.0371 0.0000 0.0000 0.0000 -75954.7522 0.0000 -75954.7522 -75954.7522 0.0000 -4438.7883 -4466.9926 329585.6008 -4438.7883 -4466.9926 LINE MINIMIZER BRACKET: DX 2.50964e-05 2.91696e-05 DU -0.00593703 0.00775075 DUDX -411.858 -162.105 128.125 PRESSURE: 1564 -4533.65 -128.753 -129.094 -128.753 -4589.17 27.0354 -129.094 27.0354 -4193.47 GPRESSURE: 1564 -4566.4 -131.713 -133.431 -128.846 -4614.22 26.5371 -135.569 31.6037 -4220.38 ENERGY: 1564 2531.5878 3616.4798 5608.6386 10.7729 -89673.2898 1951.0598 0.0000 0.0000 0.0000 -75954.7508 0.0000 -75954.7508 -75954.7508 0.0000 -4438.7649 -4466.9978 329585.6008 -4438.7649 -4466.9978 LINE MINIMIZER BRACKET: DX 2.50964e-05 5.52635e-06 DU -0.00593703 0.001418 DUDX -411.858 -162.105 -107.112 PRESSURE: 1565 -4533.71 -128.705 -129.104 -128.705 -4589.23 26.9691 -129.104 26.9691 -4193.43 GPRESSURE: 1565 -4566.42 -131.657 -133.423 -128.795 -4614.25 26.4752 -135.574 31.5294 -4220.31 ENERGY: 1565 2531.5911 3616.4700 5608.6391 10.7715 -89673.2610 1951.0371 0.0000 0.0000 0.0000 -75954.7522 0.0000 -75954.7522 -75954.7522 0.0000 -4438.7883 -4466.9926 329585.6008 -4438.7883 -4466.9926 LINE MINIMIZER REDUCING GRADIENT FROM 9721.52 TO 9.72152 PRESSURE: 1566 -4544.26 -130.907 -129.952 -130.907 -4596.03 25.0755 -129.952 25.0755 -4200.18 GPRESSURE: 1566 -4565.62 -133.787 -133.899 -131.13 -4610.47 25.5287 -134.832 30.0407 -4214.38 ENERGY: 1566 2533.2042 3614.7496 5608.5746 10.7882 -89678.5978 1952.4832 0.0000 0.0000 0.0000 -75958.7979 0.0000 -75958.7979 -75958.7979 0.0000 -4446.8245 -4463.4884 329585.6008 -4446.8245 -4463.4884 PRESSURE: 1567 -4555.97 -133.078 -130.787 -133.078 -4603.83 23.1841 -130.787 23.1841 -4208.03 GPRESSURE: 1567 -4565.07 -135.892 -134.331 -133.44 -4606.8 24.627 -134.045 28.5888 -4208.67 ENERGY: 1567 2536.6398 3613.6575 5608.5336 10.8206 -89684.0489 1954.0873 0.0000 0.0000 0.0000 -75960.3100 0.0000 -75960.3100 -75960.3100 0.0000 -4455.9437 -4460.1802 329585.6008 -4455.9437 -4460.1802 PRESSURE: 1568 -4582.59 -137.248 -132.771 -137.248 -4622.16 19.394 -132.771 19.394 -4226.51 GPRESSURE: 1568 -4564.5 -139.98 -135.424 -137.93 -4599.63 22.9485 -132.741 25.7824 -4197.3 ENERGY: 1568 2548.9900 3613.3662 5608.5224 10.9325 -89694.9975 1957.7711 0.0000 0.0000 0.0000 -75955.4154 0.0000 -75955.4154 -75955.4154 0.0000 -4477.0838 -4453.8069 329585.6008 -4477.0838 -4453.8069 LINE MINIMIZER BRACKET: DX 0.000551225 0.00110245 DU -1.51211 4.89462 DUDX -5001.19 -272.376 9218.45 PRESSURE: 1569 -4558.42 -133.51 -130.971 -133.51 -4605.56 22.7908 -130.971 22.7908 -4209.72 GPRESSURE: 1569 -4564.96 -136.313 -134.433 -133.902 -4606.13 24.4371 -133.904 28.2882 -4207.54 ENERGY: 1569 2537.5458 3613.5147 5608.5282 10.8290 -89685.1529 1954.4271 0.0000 0.0000 0.0000 -75960.3080 0.0000 -75960.3080 -75960.3080 0.0000 -4457.8978 -4459.5425 329585.6008 -4457.8978 -4459.5425 LINE MINIMIZER BRACKET: DX 0.000551225 0.000110245 DU -1.51211 0.00199527 DUDX -5001.19 -272.376 674.647 PRESSURE: 1570 -4557.11 -133.298 -130.868 -133.298 -4604.66 22.9936 -130.868 22.9936 -4208.85 GPRESSURE: 1570 -4565.02 -136.107 -134.375 -133.674 -4606.51 24.5307 -133.973 28.4419 -4208.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 2537.0555 3613.5874 5608.5310 10.8245 -89684.5843 1954.2459 0.0000 0.0000 0.0000 -75960.3401 0.0000 -75960.3401 -75960.3401 0.0000 -4456.8761 -4459.9019 329585.6008 -4456.8761 -4459.9019 LINE MINIMIZER BRACKET: DX 5.1688e-05 5.8557e-05 DU -0.0301117 0.032107 DUDX -272.376 171.504 674.647 PRESSURE: 1571 -4556.99 -133.277 -130.86 -133.277 -4604.57 23.0125 -130.86 23.0125 -4208.76 GPRESSURE: 1571 -4565.03 -136.086 -134.372 -133.651 -4606.55 24.5389 -133.984 28.4558 -4208.23 ENERGY: 1571 2537.0074 3613.5951 5608.5312 10.8240 -89684.5277 1954.2278 0.0000 0.0000 0.0000 -75960.3421 0.0000 -75960.3421 -75960.3421 0.0000 -4456.7746 -4459.9385 329585.6008 -4456.7746 -4459.9385 LINE MINIMIZER BRACKET: DX 4.58101e-05 5.8779e-06 DU -0.0321032 0.0019915 DUDX -272.376 121.049 171.504 PRESSURE: 1572 -4556.88 -133.255 -130.858 -133.255 -4604.49 23.0279 -130.858 23.0279 -4208.69 GPRESSURE: 1572 -4565.03 -136.064 -134.373 -133.628 -4606.57 24.5457 -133.995 28.4678 -4208.28 ENERGY: 1572 2536.9701 3613.6012 5608.5315 10.8237 -89684.4758 1954.2137 0.0000 0.0000 0.0000 -75960.3357 0.0000 -75960.3357 -75960.3357 0.0000 -4456.6864 -4459.9580 329585.6008 -4456.6864 -4459.9580 LINE MINIMIZER BRACKET: DX 4.58101e-06 5.8779e-06 DU -0.00642212 0.0019915 DUDX 81.6691 121.049 171.504 PRESSURE: 1573 -4556.99 -133.277 -130.86 -133.277 -4604.57 23.0125 -130.86 23.0125 -4208.76 GPRESSURE: 1573 -4565.03 -136.086 -134.372 -133.651 -4606.55 24.5389 -133.984 28.4558 -4208.23 ENERGY: 1573 2537.0074 3613.5951 5608.5312 10.8240 -89684.5277 1954.2278 0.0000 0.0000 0.0000 -75960.3421 0.0000 -75960.3421 -75960.3421 0.0000 -4456.7746 -4459.9385 329585.6008 -4456.7746 -4459.9385 LINE MINIMIZER REDUCING GRADIENT FROM 9307.25 TO 9.30725 PRESSURE: 1574 -4562.83 -130.679 -133.007 -130.679 -4611.71 23.9991 -133.007 23.9991 -4220.33 GPRESSURE: 1574 -4561.97 -133.449 -135.874 -129.749 -4605.35 25.1303 -135.323 27.9047 -4210.36 ENERGY: 1574 2539.8002 3609.7293 5608.4368 10.7331 -89688.7105 1955.8739 0.0000 0.0000 0.0000 -75964.1372 0.0000 -75964.1372 -75964.1372 0.0000 -4464.9558 -4459.2245 329585.6008 -4464.9558 -4459.2245 PRESSURE: 1575 -4569.77 -128.06 -135.092 -128.06 -4619.71 24.9553 -135.092 24.9553 -4232.89 GPRESSURE: 1575 -4559.19 -130.802 -137.302 -125.827 -4604.18 25.7173 -136.597 27.3468 -4212.66 ENERGY: 1575 2544.1619 3606.4217 5608.3682 10.6683 -89692.9895 1957.6495 0.0000 0.0000 0.0000 -75965.7199 0.0000 -75965.7199 -75965.7199 0.0000 -4474.1236 -4458.6760 329585.6008 -4474.1236 -4458.6760 PRESSURE: 1576 -4586.32 -122.86 -139.169 -122.86 -4638.35 26.9155 -139.169 26.9155 -4260.76 GPRESSURE: 1576 -4553.82 -125.562 -140.046 -118.049 -4602.07 27.0453 -139.045 26.3673 -4217.54 ENERGY: 1576 2557.5928 3601.4855 5608.3080 10.6183 -89701.5996 1961.5913 0.0000 0.0000 0.0000 -75962.0036 0.0000 -75962.0036 -75962.0036 0.0000 -4495.1414 -4457.8072 329585.6008 -4495.1414 -4457.8072 LINE MINIMIZER BRACKET: DX 0.000532741 0.00106548 DU -1.5827 3.71633 DUDX -5045.57 -780.274 7764.91 PRESSURE: 1577 -4571.26 -127.543 -135.538 -127.543 -4621.44 25.1399 -135.538 25.1399 -4235.5 GPRESSURE: 1577 -4558.63 -130.281 -137.615 -125.051 -4603.98 25.8306 -136.882 27.2306 -4213.12 ENERGY: 1577 2545.2225 3605.8272 5608.3576 10.6585 -89693.8485 1958.0202 0.0000 0.0000 0.0000 -75965.7625 0.0000 -75965.7625 -75965.7625 0.0000 -4476.0658 -4458.5783 329585.6008 -4476.0658 -4458.5783 LINE MINIMIZER BRACKET: DX 0.000106548 0.000958935 DU -0.0425721 3.75891 DUDX -780.274 73.273 7764.91 PRESSURE: 1578 -4571.11 -127.58 -135.492 -127.58 -4621.27 25.1142 -135.492 25.1142 -4235.24 GPRESSURE: 1578 -4558.69 -130.319 -137.583 -125.114 -4604 25.8115 -136.852 27.2345 -4213.08 ENERGY: 1578 2545.1136 3605.8857 5608.3586 10.6595 -89693.7636 1957.9829 0.0000 0.0000 0.0000 -75965.7634 0.0000 -75965.7634 -75965.7634 0.0000 -4475.8710 -4458.5890 329585.6008 -4475.8710 -4458.5890 LINE MINIMIZER BRACKET: DX 9.58935e-05 1.06548e-05 DU -0.0434179 0.000845789 DUDX -780.274 -12.1345 73.273 PRESSURE: 1579 -4571.12 -127.575 -135.497 -127.575 -4621.28 25.1161 -135.497 25.1161 -4235.27 GPRESSURE: 1579 -4558.68 -130.314 -137.587 -125.107 -4604 25.8128 -136.856 27.2333 -4213.09 ENERGY: 1579 2545.1245 3605.8798 5608.3585 10.6594 -89693.7743 1957.9866 0.0000 0.0000 0.0000 -75965.7656 0.0000 -75965.7656 -75965.7656 0.0000 -4475.8932 -4458.5907 329585.6008 -4475.8932 -4458.5907 LINE MINIMIZER BRACKET: DX 1.06548e-06 9.58935e-06 DU -0.00222545 0.00307124 DUDX -12.1345 -3.60341 73.273 LINE MINIMIZER REDUCING GRADIENT FROM 9656.19 TO 9.65619 PRESSURE: 1580 -4571.8 -128.508 -135.125 -128.508 -4619.09 26.3762 -135.125 26.3762 -4235.65 GPRESSURE: 1580 -4561.59 -130.837 -136.786 -125.094 -4604.51 24.8209 -136.486 26.6693 -4216.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 2544.3216 3601.4091 5608.2955 10.5629 -89693.8733 1959.7282 0.0000 0.0000 0.0000 -75969.5560 0.0000 -75969.5560 -75969.5560 0.0000 -4475.5146 -4460.9006 329585.6008 -4475.5146 -4460.9006 PRESSURE: 1581 -4573.29 -129.572 -134.723 -129.572 -4617.79 27.6225 -134.723 27.6225 -4237.04 GPRESSURE: 1581 -4564.53 -131.483 -135.942 -125.204 -4605.14 23.8263 -136.082 26.1038 -4220.35 ENERGY: 1581 2545.0521 3597.4843 5608.2611 10.5006 -89694.0115 1961.6035 0.0000 0.0000 0.0000 -75971.1099 0.0000 -75971.1099 -75971.1099 0.0000 -4476.0404 -4463.3409 329585.6008 -4476.0404 -4463.3409 PRESSURE: 1582 -4579.15 -131.815 -133.89 -131.815 -4617.89 30.0384 -133.89 30.0384 -4242.64 GPRESSURE: 1582 -4570.96 -132.887 -134.207 -125.521 -4606.76 21.7948 -135.212 24.9329 -4228.35 ENERGY: 1582 2551.1138 3591.2720 5608.2775 10.4790 -89694.4796 1965.7574 0.0000 0.0000 0.0000 -75967.5799 0.0000 -75967.5799 -75967.5799 0.0000 -4479.8921 -4468.6861 329585.6008 -4479.8921 -4468.6861 LINE MINIMIZER BRACKET: DX 0.000509373 0.00101875 DU -1.55396 3.53003 DUDX -5251.48 -845.57 7973.89 PRESSURE: 1583 -4573.71 -129.801 -134.625 -129.801 -4617.63 27.8507 -134.625 27.8507 -4237.42 GPRESSURE: 1583 -4565.14 -131.63 -135.754 -125.238 -4605.28 23.608 -135.982 25.9706 -4221.12 ENERGY: 1583 2545.3822 3596.7648 5608.2576 10.4923 -89694.0444 1961.9946 0.0000 0.0000 0.0000 -75971.1529 0.0000 -75971.1529 -75971.1529 0.0000 -4476.2547 -4463.8450 329585.6008 -4476.2547 -4463.8450 LINE MINIMIZER BRACKET: DX 0.000101875 0.000916872 DU -0.0429902 3.57302 DUDX -845.57 35.8797 7973.89 PRESSURE: 1584 -4573.67 -129.781 -134.634 -129.781 -4617.65 27.8229 -134.634 27.8229 -4237.39 GPRESSURE: 1584 -4565.08 -131.618 -135.772 -125.238 -4605.27 23.6249 -135.992 25.9788 -4221.04 ENERGY: 1584 2545.3465 3596.8358 5608.2579 10.4930 -89694.0442 1961.9552 0.0000 0.0000 0.0000 -75971.1558 0.0000 -75971.1558 -75971.1558 0.0000 -4476.2355 -4463.7981 329585.6008 -4476.2355 -4463.7981 LINE MINIMIZER BRACKET: DX 9.16872e-05 1.01875e-05 DU -0.0459018 0.00291157 DUDX -845.57 -52.2734 35.8797 PRESSURE: 1585 -4573.67 -129.782 -134.634 -129.782 -4617.65 27.8249 -134.634 27.8249 -4237.39 GPRESSURE: 1585 -4565.09 -131.618 -135.771 -125.236 -4605.27 23.6224 -135.991 25.9772 -4221.05 ENERGY: 1585 2545.3500 3596.8287 5608.2579 10.4930 -89694.0438 1961.9592 0.0000 0.0000 0.0000 -75971.1552 0.0000 -75971.1552 -75971.1552 0.0000 -4476.2369 -4463.8023 329585.6008 -4476.2369 -4463.8023 LINE MINIMIZER BRACKET: DX 9.16872e-05 1.01875e-06 DU -0.0459018 0.000660401 DUDX -845.57 -52.2734 -43.4535 PRESSURE: 1586 -4573.67 -129.781 -134.634 -129.781 -4617.65 27.8229 -134.634 27.8229 -4237.39 GPRESSURE: 1586 -4565.08 -131.618 -135.772 -125.238 -4605.27 23.6249 -135.992 25.9788 -4221.04 ENERGY: 1586 2545.3465 3596.8358 5608.2579 10.4930 -89694.0442 1961.9552 0.0000 0.0000 0.0000 -75971.1558 0.0000 -75971.1558 -75971.1558 0.0000 -4476.2355 -4463.7981 329585.6008 -4476.2355 -4463.7981 LINE MINIMIZER REDUCING GRADIENT FROM 10454.1 TO 10.4541 PRESSURE: 1587 -4569.88 -128.581 -134.433 -128.581 -4610.65 29.4796 -134.433 29.4796 -4223.58 GPRESSURE: 1587 -4562.97 -128.899 -133.673 -122.582 -4601.54 24.2202 -134.252 27.9668 -4212.07 ENERGY: 1587 2543.9320 3593.6155 5608.1741 10.4322 -89694.3751 1963.1457 0.0000 0.0000 0.0000 -75975.0757 0.0000 -75975.0757 -75975.0757 0.0000 -4468.0392 -4458.8584 329585.6008 -4468.0392 -4458.8584 PRESSURE: 1588 -4566.99 -127.359 -134.125 -127.359 -4604.54 31.0751 -134.125 31.0751 -4210.67 GPRESSURE: 1588 -4560.94 -126.15 -131.456 -119.901 -4597.88 24.7942 -132.39 29.9342 -4203.17 ENERGY: 1588 2544.1534 3590.8805 5608.1112 10.3858 -89694.7093 1964.4651 0.0000 0.0000 0.0000 -75976.7133 0.0000 -75976.7133 -75976.7133 0.0000 -4460.7346 -4453.9967 329585.6008 -4460.7346 -4453.9967 PRESSURE: 1589 -4564 -125.094 -133.569 -125.094 -4594.86 34.2156 -133.569 34.2156 -4187.65 GPRESSURE: 1589 -4557.22 -120.803 -127.045 -114.689 -4590.68 26.0051 -128.698 33.9149 -4185.77 ENERGY: 1589 2549.5079 3586.8659 5608.0485 10.3363 -89695.4197 1967.4937 0.0000 0.0000 0.0000 -75973.1674 0.0000 -75973.1674 -75973.1674 0.0000 -4448.8365 -4444.5557 329585.6008 -4448.8365 -4444.5557 LINE MINIMIZER BRACKET: DX 0.000477786 0.000955573 DU -1.63758 3.54587 DUDX -5732.86 -1008.32 8454.23 PRESSURE: 1590 -4566.54 -127.094 -134.075 -127.094 -4603.34 31.4238 -134.075 31.4238 -4208.05 GPRESSURE: 1590 -4560.56 -125.558 -130.996 -119.324 -4597.1 24.9322 -132.008 30.366 -4201.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 2544.4129 3590.3590 5608.1005 10.3778 -89694.7986 1964.7638 0.0000 0.0000 0.0000 -75976.7846 0.0000 -75976.7846 -75976.7846 0.0000 -4459.3098 -4452.9884 329585.6008 -4459.3098 -4452.9884 LINE MINIMIZER BRACKET: DX 0.000102089 0.000853484 DU -0.0712898 3.61716 DUDX -1008.32 1.6181 8454.23 LINE MINIMIZER REDUCING GRADIENT FROM 10516.9 TO 10.5169 PRESSURE: 1591 -4566.85 -127.195 -137.883 -127.195 -4604.04 28.0053 -137.883 28.0053 -4210.76 GPRESSURE: 1591 -4555.98 -124.814 -133.166 -117.834 -4595.23 23.4341 -133.991 29.2933 -4200.44 ENERGY: 1591 2545.2013 3589.7513 5607.9816 10.3575 -89700.1063 1966.1147 0.0000 0.0000 0.0000 -75980.6999 0.0000 -75980.6999 -75980.6999 0.0000 -4460.5517 -4450.5502 329585.6008 -4460.5517 -4450.5502 PRESSURE: 1592 -4568.13 -127.355 -141.722 -127.355 -4605.54 24.5787 -141.722 24.5787 -4214.28 GPRESSURE: 1592 -4551.53 -124.106 -135.366 -116.384 -4593.37 21.9576 -136.018 28.2402 -4199.59 ENERGY: 1592 2547.3764 3589.5918 5607.8833 10.3541 -89705.4217 1967.5950 0.0000 0.0000 0.0000 -75982.6211 0.0000 -75982.6211 -75982.6211 0.0000 -4462.6514 -4448.1614 329585.6008 -4462.6514 -4448.1614 PRESSURE: 1593 -4573.55 -127.772 -149.198 -127.772 -4611.19 17.6246 -149.198 17.6246 -4223.81 GPRESSURE: 1593 -4542.98 -122.733 -139.572 -113.543 -4589.88 19.0097 -139.886 26.1223 -4198 ENERGY: 1593 2555.8964 3590.6148 5607.7490 10.3980 -89716.1531 1970.9470 0.0000 0.0000 0.0000 -75980.5479 0.0000 -75980.5479 -75980.5479 0.0000 -4469.5172 -4443.6167 329585.6008 -4469.5172 -4443.6167 LINE MINIMIZER BRACKET: DX 0.000464621 0.000929242 DU -1.92113 2.07315 DUDX -6270.93 -2019.4 6504.81 PRESSURE: 1594 -4569.16 -127.448 -143.511 -127.448 -4606.63 22.9513 -143.511 22.9513 -4216.27 GPRESSURE: 1594 -4549.55 -123.779 -136.378 -115.711 -4592.57 21.2684 -136.946 27.7522 -4199.22 ENERGY: 1594 2548.8964 3589.6729 5607.8439 10.3583 -89708.0091 1968.3439 0.0000 0.0000 0.0000 -75982.8936 0.0000 -75982.8936 -75982.8936 0.0000 -4464.0194 -4447.1131 329585.6008 -4464.0194 -4447.1131 LINE MINIMIZER BRACKET: DX 0.000220744 0.000708497 DU -0.272513 2.34567 DUDX -2019.4 2.79265 6504.81 LINE MINIMIZER REDUCING GRADIENT FROM 10303.1 TO 10.3031 PRESSURE: 1595 -4571.88 -124.799 -140.815 -124.799 -4606.42 21.6497 -140.815 21.6497 -4218.98 GPRESSURE: 1595 -4551.03 -122.664 -135.62 -115.232 -4590.97 21.2691 -135.404 27.7197 -4200.54 ENERGY: 1595 2548.9183 3591.4729 5607.6902 10.3739 -89715.1576 1969.9583 0.0000 0.0000 0.0000 -75986.7440 0.0000 -75986.7440 -75986.7440 0.0000 -4465.7637 -4447.5122 329585.6008 -4465.7637 -4447.5122 PRESSURE: 1596 -4575.49 -122.265 -138.13 -122.265 -4607.11 20.3307 -138.13 20.3307 -4222.65 GPRESSURE: 1596 -4552.63 -121.651 -134.874 -114.863 -4589.5 21.2578 -133.884 27.6679 -4202.06 ENERGY: 1596 2550.0063 3593.6912 5607.5585 10.4109 -89722.4122 1971.6848 0.0000 0.0000 0.0000 -75989.0606 0.0000 -75989.0606 -75989.0606 0.0000 -4468.4170 -4448.0644 329585.6008 -4468.4170 -4448.0644 PRESSURE: 1597 -4585.12 -117.086 -132.842 -117.086 -4610.92 17.6208 -132.842 17.6208 -4232.24 GPRESSURE: 1597 -4555.92 -119.48 -133.482 -113.978 -4586.73 21.1873 -130.952 27.5025 -4205.14 ENERGY: 1597 2555.3802 3599.3810 5607.3599 10.5488 -89736.9388 1975.4780 0.0000 0.0000 0.0000 -75988.7909 0.0000 -75988.7909 -75988.7909 0.0000 -4476.0957 -4449.2648 329585.6008 -4476.0957 -4449.2648 LINE MINIMIZER BRACKET: DX 0.000457794 0.000915588 DU -2.31664 0.269724 DUDX -6775.1 -3246.6 3815.46 PRESSURE: 1598 -4579.57 -119.913 -135.703 -119.913 -4608.41 19.0941 -135.703 19.0941 -4226.62 GPRESSURE: 1598 -4554.18 -120.682 -134.231 -114.484 -4588.16 21.2263 -132.53 27.5959 -4203.41 ENERGY: 1598 2551.9403 3596.0920 5607.4568 10.4636 -89729.0577 1973.3670 0.0000 0.0000 0.0000 -75989.7379 0.0000 -75989.7379 -75989.7379 0.0000 -4471.5320 -4448.5849 329585.6008 -4471.5320 -4448.5849 LINE MINIMIZER BRACKET: DX 0.00041971 0.000495878 DU -0.677336 0.947059 DUDX -3246.6 -10.3284 3815.46 PRESSURE: 1599 -4580.07 -119.62 -135.41 -119.62 -4608.62 18.9559 -135.41 18.9559 -4227.14 GPRESSURE: 1599 -4554.35 -120.552 -134.15 -114.425 -4588.02 21.2325 -132.364 27.5947 -4203.58 ENERGY: 1599 2552.2280 3596.3989 5607.4460 10.4710 -89729.8437 1973.5720 0.0000 0.0000 0.0000 -75989.7278 0.0000 -75989.7278 -75989.7278 0.0000 -4471.9446 -4448.6487 329585.6008 -4471.9446 -4448.6487 LINE MINIMIZER BRACKET: DX 0.00041971 4.95878e-05 DU -0.677336 0.0101277 DUDX -3246.6 -10.3284 372.062 PRESSURE: 1600 -4579.62 -119.884 -135.672 -119.884 -4608.44 19.0838 -135.672 19.0838 -4226.68 GPRESSURE: 1600 -4554.21 -120.669 -134.22 -114.478 -4588.16 21.2303 -132.512 27.5994 -4203.44 TIMING: 1600 CPU: 16.4435, 0.00947936/step Wall: 16.4435, 0.00947936/step, 0.00631957 hours remaining, 3622.230469 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 2551.9685 3596.1225 5607.4557 10.4643 -89729.1446 1973.3874 0.0000 0.0000 0.0000 -75989.7461 0.0000 -75989.7461 -75989.7461 0.0000 -4471.5826 -4448.6011 329585.6008 -4471.5826 -4448.6011 LINE MINIMIZER BRACKET: DX 4.95878e-06 4.4629e-05 DU -0.00818808 0.0183158 DUDX -10.3284 27.8967 372.062 PRESSURE: 1601 -4579.61 -119.887 -135.676 -119.887 -4608.44 19.0852 -135.676 19.0852 -4226.68 GPRESSURE: 1601 -4554.2 -120.67 -134.222 -114.479 -4588.16 21.2303 -132.514 27.5995 -4203.44 ENERGY: 1601 2551.9657 3596.1194 5607.4558 10.4642 -89729.1346 1973.3854 0.0000 0.0000 0.0000 -75989.7440 0.0000 -75989.7440 -75989.7440 0.0000 -4471.5760 -4448.5979 329585.6008 -4471.5760 -4448.5979 LINE MINIMIZER BRACKET: DX 4.95878e-07 4.4629e-05 DU -0.00209278 0.0183158 DUDX 24.0815 27.8967 372.062 PRESSURE: 1602 -4579.62 -119.884 -135.672 -119.884 -4608.44 19.0838 -135.672 19.0838 -4226.68 GPRESSURE: 1602 -4554.21 -120.669 -134.22 -114.478 -4588.16 21.2303 -132.512 27.5994 -4203.44 ENERGY: 1602 2551.9685 3596.1225 5607.4557 10.4643 -89729.1446 1973.3874 0.0000 0.0000 0.0000 -75989.7461 0.0000 -75989.7461 -75989.7461 0.0000 -4471.5826 -4448.6011 329585.6008 -4471.5826 -4448.6011 LINE MINIMIZER REDUCING GRADIENT FROM 10354.2 TO 10.3542 PRESSURE: 1603 -4571.06 -120.407 -134.763 -120.407 -4604.63 20.8123 -134.763 20.8123 -4211.85 GPRESSURE: 1603 -4554.77 -121.999 -135.539 -116.827 -4590.2 21.4883 -133.834 27.3044 -4195.9 ENERGY: 1603 2548.2605 3598.5437 5607.3405 10.4750 -89732.7057 1974.5775 0.0000 0.0000 0.0000 -75993.5086 0.0000 -75993.5086 -75993.5086 0.0000 -4462.5122 -4446.9534 329585.6008 -4462.5122 -4446.9534 PRESSURE: 1604 -4563.24 -120.997 -133.834 -120.997 -4601.44 22.541 -133.834 22.541 -4197.76 GPRESSURE: 1604 -4555.31 -123.395 -136.844 -119.24 -4592.14 21.7492 -135.145 27.0135 -4188.38 ENERGY: 1604 2545.6978 3601.3742 5607.2413 10.4964 -89736.2051 1975.8733 0.0000 0.0000 0.0000 -75995.5221 0.0000 -75995.5221 -75995.5221 0.0000 -4454.1466 -4445.2761 329585.6008 -4454.1466 -4445.2761 PRESSURE: 1605 -4550.46 -122.063 -132.017 -122.063 -4597.61 26.0991 -132.017 26.0991 -4172.19 GPRESSURE: 1605 -4557.05 -126.06 -139.513 -123.948 -4596.37 22.3846 -137.848 26.5283 -4173.74 ENERGY: 1605 2544.0083 3608.2605 5607.0909 10.5717 -89743.4931 1978.7858 0.0000 0.0000 0.0000 -75994.7760 0.0000 -75994.7760 -75994.7760 0.0000 -4440.0855 -4442.3862 329585.6008 -4440.0855 -4442.3862 LINE MINIMIZER BRACKET: DX 0.000444826 0.000889652 DU -2.01351 0.746137 DUDX -6610.92 -2866.55 4626.93 PRESSURE: 1606 -4557.98 -121.434 -133.114 -121.434 -4599.61 23.8696 -133.114 23.8696 -4187.53 GPRESSURE: 1606 -4556.02 -124.452 -137.855 -121.088 -4593.77 21.9419 -136.17 26.7762 -4182.72 ENERGY: 1606 2544.5009 3603.8444 5607.1755 10.5204 -89739.0533 1976.9489 0.0000 0.0000 0.0000 -75996.0632 0.0000 -75996.0632 -75996.0632 0.0000 -4448.3729 -4444.1711 329585.6008 -4448.3729 -4444.1711 LINE MINIMIZER BRACKET: DX 0.000344139 0.000545513 DU -0.541105 1.28724 DUDX -2866.55 30.8012 4626.93 PRESSURE: 1607 -4558.47 -121.391 -133.195 -121.391 -4599.76 23.7428 -133.195 23.7428 -4188.51 GPRESSURE: 1607 -4555.93 -124.347 -137.762 -120.905 -4593.6 21.9301 -136.077 26.8056 -4183.26 ENERGY: 1607 2544.5898 3603.5863 5607.1817 10.5177 -89738.7544 1976.8385 0.0000 0.0000 0.0000 -75996.0405 0.0000 -75996.0405 -75996.0405 0.0000 -4448.9129 -4444.2643 329585.6008 -4448.9129 -4444.2643 LINE MINIMIZER BRACKET: DX 3.44139e-05 0.000545513 DU -0.0227248 1.28724 DUDX -258.893 30.8012 4626.93 PRESSURE: 1608 -4558.03 -121.431 -133.124 -121.431 -4599.62 23.8527 -133.124 23.8527 -4187.62 GPRESSURE: 1608 -4556.02 -124.443 -137.848 -121.071 -4593.75 21.9369 -136.163 26.775 -4182.77 ENERGY: 1608 2544.5095 3603.8184 5607.1761 10.5201 -89739.0212 1976.9379 0.0000 0.0000 0.0000 -75996.0592 0.0000 -75996.0592 -75996.0592 0.0000 -4448.4241 -4444.1778 329585.6008 -4448.4241 -4444.1778 LINE MINIMIZER BRACKET: DX 3.44139e-06 0.000545513 DU -0.00404931 1.28724 DUDX 1.84262 30.8012 4626.93 PRESSURE: 1609 -4557.98 -121.434 -133.114 -121.434 -4599.61 23.8696 -133.114 23.8696 -4187.53 GPRESSURE: 1609 -4556.02 -124.452 -137.855 -121.088 -4593.77 21.9419 -136.17 26.7762 -4182.72 ENERGY: 1609 2544.5009 3603.8444 5607.1755 10.5204 -89739.0533 1976.9489 0.0000 0.0000 0.0000 -75996.0632 0.0000 -75996.0632 -75996.0632 0.0000 -4448.3729 -4444.1711 329585.6008 -4448.3729 -4444.1711 LINE MINIMIZER REDUCING GRADIENT FROM 10631 TO 10.631 PRESSURE: 1610 -4552.29 -115.857 -131.261 -115.857 -4591.37 22.7667 -131.261 22.7667 -4187.68 GPRESSURE: 1610 -4559.04 -118.233 -134.984 -115.076 -4592.47 20.9918 -134.202 24.3346 -4191.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 2540.6607 3606.0865 5606.9829 10.4936 -89742.3086 1978.4454 0.0000 0.0000 0.0000 -75999.6394 0.0000 -75999.6394 -75999.6394 0.0000 -4443.7795 -4447.5721 329585.6008 -4443.7795 -4447.5721 PRESSURE: 1611 -4547.48 -110.331 -129.398 -110.331 -4584.01 21.5932 -129.398 21.5932 -4188.54 GPRESSURE: 1611 -4562.22 -112.053 -132.13 -109.106 -4591.31 19.9713 -132.248 21.8135 -4199.71 ENERGY: 1611 2538.2146 3608.7919 5606.8160 10.4899 -89745.5664 1980.0495 0.0000 0.0000 0.0000 -76001.2045 0.0000 -76001.2045 -76001.2045 0.0000 -4440.0127 -4451.0796 329585.6008 -4440.0127 -4451.0796 PRESSURE: 1612 -4540.46 -99.2427 -125.646 -99.2427 -4571.8 19.3345 -125.646 19.3345 -4192.98 GPRESSURE: 1612 -4568.99 -99.628 -126.447 -97.0811 -4589.28 18.0052 -128.376 16.841 -4217.31 ENERGY: 1612 2537.5081 3615.5912 5606.5585 10.5512 -89752.1977 1983.5841 0.0000 0.0000 0.0000 -75998.4046 0.0000 -75998.4046 -75998.4046 0.0000 -4435.0827 -4458.5273 329585.6008 -4435.0827 -4458.5273 LINE MINIMIZER BRACKET: DX 0.000429394 0.000858788 DU -1.56511 2.79987 DUDX -5990.48 -1347.89 7948.11 PRESSURE: 1613 -4546.3 -108.702 -128.845 -108.702 -4582.05 21.2699 -128.845 21.2699 -4189 GPRESSURE: 1613 -4563.24 -110.231 -131.29 -107.343 -4591.02 19.6898 -131.674 21.0918 -4202.27 ENERGY: 1613 2537.7628 3609.6707 5606.7720 10.4931 -89746.5615 1980.5392 0.0000 0.0000 0.0000 -76001.3237 0.0000 -76001.3237 -76001.3237 0.0000 -4439.1161 -4452.1744 329585.6008 -4439.1161 -4452.1744 LINE MINIMIZER BRACKET: DX 0.000125598 0.00073319 DU -0.119168 2.91904 DUDX -1347.89 10.6095 7948.11 LINE MINIMIZER REDUCING GRADIENT FROM 10541.6 TO 10.5416 PRESSURE: 1614 -4547.24 -110.48 -129.358 -110.48 -4583.72 20.5132 -129.358 20.5132 -4187.05 GPRESSURE: 1614 -4563.44 -111.701 -130.65 -109.174 -4594.25 21.571 -131.791 21.8187 -4202.02 ENERGY: 1614 2537.4357 3611.0035 5606.5762 10.4920 -89752.4102 1981.9456 0.0000 0.0000 0.0000 -76004.9571 0.0000 -76004.9571 -76004.9571 0.0000 -4439.3347 -4453.2366 329585.6008 -4439.3347 -4453.2366 PRESSURE: 1615 -4549.06 -112.225 -129.885 -112.225 -4586.27 19.7452 -129.885 19.7452 -4185.75 GPRESSURE: 1615 -4563.8 -113.137 -130.047 -110.971 -4597.6 23.4508 -131.949 22.5395 -4201.76 ENERGY: 1615 2538.2101 3612.7515 5606.3971 10.5071 -89758.2820 1983.4407 0.0000 0.0000 0.0000 -76006.9755 0.0000 -76006.9755 -76006.9755 0.0000 -4440.3608 -4454.3860 329585.6008 -4440.3608 -4454.3860 PRESSURE: 1616 -4555.04 -115.599 -130.834 -115.599 -4593.76 18.2826 -130.834 18.2826 -4185.44 GPRESSURE: 1616 -4564.71 -115.882 -128.788 -114.424 -4604.45 27.3241 -132.233 24.0873 -4201.44 ENERGY: 1616 2543.0656 3617.4945 5606.0884 10.5847 -89770.0212 1986.7019 0.0000 0.0000 0.0000 -76006.0861 0.0000 -76006.0861 -76006.0861 0.0000 -4444.7463 -4456.8675 329585.6008 -4444.7463 -4456.8675 LINE MINIMIZER BRACKET: DX 0.000422856 0.000845712 DU -2.01842 0.889446 DUDX -6714.87 -2883.93 4795.13 PRESSURE: 1617 -4550.9 -113.444 -130.193 -113.444 -4588.62 19.2404 -130.193 19.2404 -4185.31 GPRESSURE: 1617 -4564.11 -114.131 -129.538 -112.224 -4600.07 24.8939 -132.003 23.1357 -4201.63 ENERGY: 1617 2539.4771 3614.2962 5606.2764 10.5282 -89762.5871 1984.5932 0.0000 0.0000 0.0000 -76007.4161 0.0000 -76007.4161 -76007.4161 0.0000 -4441.6107 -4455.2709 329585.6008 -4441.6107 -4455.2709 LINE MINIMIZER BRACKET: DX 0.000309857 0.000535855 DU -0.440576 1.33002 DUDX -2883.93 -73.4131 4795.13 PRESSURE: 1618 -4551.26 -113.657 -130.246 -113.657 -4589.08 19.1729 -130.246 19.1729 -4185.27 GPRESSURE: 1618 -4564.17 -114.304 -129.449 -112.444 -4600.51 25.1638 -132.013 23.2573 -4201.6 ENERGY: 1618 2539.7562 3614.5859 5606.2564 10.5327 -89763.3344 1984.7975 0.0000 0.0000 0.0000 -76007.4057 0.0000 -76007.4057 -76007.4057 0.0000 -4441.8726 -4455.4303 329585.6008 -4441.8726 -4455.4303 LINE MINIMIZER BRACKET: DX 0.000309857 5.35855e-05 DU -0.440576 0.0104129 DUDX -2883.93 -73.4131 413.067 PRESSURE: 1619 -4550.94 -113.474 -130.204 -113.474 -4588.67 19.2364 -130.204 19.2364 -4185.3 GPRESSURE: 1619 -4564.12 -114.156 -129.53 -112.256 -4600.12 24.9363 -132.008 23.158 -4201.62 ENERGY: 1619 2539.5143 3614.3355 5606.2736 10.5288 -89762.6829 1984.6211 0.0000 0.0000 0.0000 -76007.4096 0.0000 -76007.4096 -76007.4096 0.0000 -4441.6381 -4455.2847 329585.6008 -4441.6381 -4455.2847 LINE MINIMIZER BRACKET: DX 0.000309857 7.34655e-06 DU -0.440576 0.00653188 DUDX -2883.93 -73.4131 -6.73043 PRESSURE: 1620 -4550.9 -113.444 -130.193 -113.444 -4588.62 19.2404 -130.193 19.2404 -4185.31 GPRESSURE: 1620 -4564.11 -114.131 -129.538 -112.224 -4600.07 24.8939 -132.003 23.1357 -4201.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 2539.4771 3614.2962 5606.2764 10.5282 -89762.5871 1984.5932 0.0000 0.0000 0.0000 -76007.4161 0.0000 -76007.4161 -76007.4161 0.0000 -4441.6107 -4455.2709 329585.6008 -4441.6107 -4455.2709 LINE MINIMIZER REDUCING GRADIENT FROM 9804.83 TO 9.80483 PRESSURE: 1621 -4557.56 -110.717 -127.337 -110.717 -4591.51 18.4775 -127.337 18.4775 -4191.43 GPRESSURE: 1621 -4566.74 -111.328 -128.786 -110.431 -4600.06 24.4116 -131.348 22.5102 -4200.93 ENERGY: 1621 2539.9296 3614.6451 5606.1077 10.5222 -89767.6465 1985.5890 0.0000 0.0000 0.0000 -76010.8529 0.0000 -76010.8529 -76010.8529 0.0000 -4446.8354 -4455.9074 329585.6008 -4446.8354 -4455.9074 PRESSURE: 1622 -4565.17 -108.008 -124.46 -108.008 -4595.35 17.7332 -124.46 17.7332 -4198.34 GPRESSURE: 1622 -4569.66 -108.536 -128.022 -108.654 -4600.31 23.961 -130.679 21.9108 -4200.39 ENERGY: 1622 2541.3144 3615.3439 5605.9523 10.5271 -89772.8728 1986.6653 0.0000 0.0000 0.0000 -76013.0698 0.0000 -76013.0698 -76013.0698 0.0000 -4452.9520 -4456.7892 329585.6008 -4452.9520 -4456.7892 PRESSURE: 1623 -4582.39 -102.637 -118.632 -102.637 -4604.9 16.2747 -118.632 16.2747 -4214.15 GPRESSURE: 1623 -4575.55 -103.005 -126.445 -105.129 -4600.66 23.1228 -129.292 20.7572 -4199.46 ENERGY: 1623 2546.8852 3617.7930 5605.6810 10.5698 -89783.2175 1989.0646 0.0000 0.0000 0.0000 -76013.2239 0.0000 -76013.2239 -76013.2239 0.0000 -4467.1443 -4458.5565 329585.6008 -4467.1443 -4458.5565 PRESSURE: 1624 -4626.15 -92.1972 -106.988 -92.1972 -4632.6 13.5255 -106.988 13.5255 -4253.96 GPRESSURE: 1624 -4588.87 -92.1536 -123.366 -98.2966 -4601.78 21.7586 -126.569 18.7509 -4198.31 ENERGY: 1624 2569.2753 3626.9109 5605.2963 10.7878 -89804.2461 1994.8909 0.0000 0.0000 0.0000 -75997.0849 0.0000 -75997.0849 -75997.0849 0.0000 -4504.2363 -4462.9883 329585.6008 -4504.2363 -4462.9883 LINE MINIMIZER BRACKET: DX 0.00086013 0.00172026 DU -0.154126 16.139 DUDX -3424.58 2982.47 15906.7 PRESSURE: 1625 -4573.89 -105.155 -121.366 -105.155 -4600.01 16.9725 -121.366 16.9725 -4206.38 GPRESSURE: 1625 -4572.72 -105.601 -127.17 -106.787 -4600.46 23.5247 -129.929 21.3067 -4199.9 ENERGY: 1625 2543.7919 3616.4630 5605.8024 10.5442 -89778.3316 1987.8915 0.0000 0.0000 0.0000 -76013.8386 0.0000 -76013.8386 -76013.8386 0.0000 -4460.0964 -4457.6937 329585.6008 -4460.0964 -4457.6937 LINE MINIMIZER BRACKET: DX 0.000454439 0.000405691 DU -0.768815 0.614689 DUDX -3424.58 -43.2316 2982.47 PRESSURE: 1626 -4574.71 -104.9 -121.112 -104.9 -4600.48 16.904 -121.112 16.904 -4207.11 GPRESSURE: 1626 -4572.99 -105.34 -127.117 -106.62 -4600.49 23.4862 -129.884 21.2532 -4199.83 ENERGY: 1626 2544.0638 3616.5820 5605.7897 10.5463 -89778.8147 1988.0054 0.0000 0.0000 0.0000 -76013.8274 0.0000 -76013.8274 -76013.8274 0.0000 -4460.7669 -4457.7714 329585.6008 -4460.7669 -4457.7714 LINE MINIMIZER BRACKET: DX 0.000454439 4.05691e-05 DU -0.768815 0.0111516 DUDX -3424.58 -43.2316 259.123 PRESSURE: 1627 -4573.97 -105.128 -121.34 -105.128 -4600.07 16.9679 -121.34 16.9679 -4206.46 GPRESSURE: 1627 -4572.74 -105.574 -127.165 -106.769 -4600.47 23.5237 -129.924 21.3037 -4199.9 ENERGY: 1627 2543.8187 3616.4748 5605.8011 10.5444 -89778.3823 1987.9028 0.0000 0.0000 0.0000 -76013.8405 0.0000 -76013.8405 -76013.8405 0.0000 -4460.1660 -4457.7044 329585.6008 -4460.1660 -4457.7044 LINE MINIMIZER BRACKET: DX 4.05691e-06 3.65122e-05 DU -0.00187051 0.0130221 DUDX -43.2316 -13.0261 259.123 PRESSURE: 1628 -4574.05 -105.103 -121.313 -105.103 -4600.11 16.961 -121.313 16.961 -4206.52 GPRESSURE: 1628 -4572.77 -105.548 -127.156 -106.752 -4600.47 23.5192 -129.915 21.2981 -4199.89 ENERGY: 1628 2543.8429 3616.4854 5605.8000 10.5446 -89778.4237 1987.9131 0.0000 0.0000 0.0000 -76013.8378 0.0000 -76013.8378 -76013.8378 0.0000 -4460.2237 -4457.7091 329585.6008 -4460.2237 -4457.7091 LINE MINIMIZER BRACKET: DX 4.05691e-06 3.65122e-06 DU -0.00187051 0.00269655 DUDX -43.2316 -13.0261 14.183 PRESSURE: 1629 -4573.98 -105.125 -121.337 -105.125 -4600.08 16.9671 -121.337 16.9671 -4206.46 GPRESSURE: 1629 -4572.75 -105.57 -127.163 -106.766 -4600.47 23.5231 -129.922 21.3031 -4199.9 ENERGY: 1629 2543.8211 3616.4758 5605.8010 10.5444 -89778.3876 1987.9039 0.0000 0.0000 0.0000 -76013.8413 0.0000 -76013.8413 -76013.8413 0.0000 -4460.1731 -4457.7062 329585.6008 -4460.1731 -4457.7062 LINE MINIMIZER BRACKET: DX 3.65122e-07 3.28609e-06 DU -0.000871679 0.00356823 DUDX -13.0261 -10.3055 14.183 PRESSURE: 1630 -4573.99 -105.123 -121.335 -105.123 -4600.08 16.9666 -121.335 16.9666 -4206.47 GPRESSURE: 1630 -4572.75 -105.568 -127.163 -106.765 -4600.47 23.5228 -129.922 21.3026 -4199.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 2543.8233 3616.4768 5605.8009 10.5444 -89778.3916 1987.9048 0.0000 0.0000 0.0000 -76013.8414 0.0000 -76013.8414 -76013.8414 0.0000 -4460.1786 -4457.7069 329585.6008 -4460.1786 -4457.7069 LINE MINIMIZER BRACKET: DX 3.28609e-07 2.95748e-06 DU -2.86438e-05 0.00359687 DUDX -10.3055 -7.8573 14.183 LINE MINIMIZER REDUCING GRADIENT FROM 10328.5 TO 10.3285 PRESSURE: 1631 -4561.54 -113.283 -127.61 -113.283 -4590.63 21.128 -127.61 21.128 -4198.1 GPRESSURE: 1631 -4564.35 -112.606 -132.122 -113.612 -4592.58 23.2191 -133.996 21.6838 -4195.48 ENERGY: 1631 2543.8046 3612.0365 5605.4085 10.5039 -89779.8479 1989.2445 0.0000 0.0000 0.0000 -76018.8499 0.0000 -76018.8499 -76018.8499 0.0000 -4450.0904 -4450.8024 329585.6008 -4450.0904 -4450.8024 PRESSURE: 1632 -4552.48 -121.376 -133.844 -121.376 -4584.27 25.3632 -133.844 25.3632 -4192.88 GPRESSURE: 1632 -4556.63 -119.595 -137.067 -120.421 -4585.08 22.9903 -138.044 22.1139 -4191.6 ENERGY: 1632 2548.6975 3609.0608 5605.0760 10.5391 -89781.4532 1990.9252 0.0000 0.0000 0.0000 -76017.1547 0.0000 -76017.1547 -76017.1547 0.0000 -4443.2117 -4444.4335 329585.6008 -4443.2117 -4444.4335 LINE MINIMIZER BRACKET: DX 0.000815913 0.000815913 DU -5.00853 1.69523 DUDX -10328.5 -2013.22 6314.64 PRESSURE: 1633 -4558.98 -115.288 -129.156 -115.288 -4588.82 22.1696 -129.156 22.1696 -4196.55 GPRESSURE: 1633 -4562.37 -114.338 -133.347 -115.299 -4590.74 23.159 -135.004 21.7932 -4194.5 ENERGY: 1633 2544.5531 3611.1683 5605.3211 10.5056 -89780.2442 1989.6259 0.0000 0.0000 0.0000 -76019.0702 0.0000 -76019.0702 -76019.0702 0.0000 -4448.1184 -4449.2050 329585.6008 -4448.1184 -4449.2050 LINE MINIMIZER BRACKET: DX 0.000200763 0.00061515 DU -0.220322 1.91555 DUDX -2013.22 34.4244 6314.64 PRESSURE: 1634 -4559.21 -115.083 -128.997 -115.083 -4589 22.0725 -128.997 22.0725 -4196.68 GPRESSURE: 1634 -4562.54 -114.161 -133.219 -115.124 -4590.93 23.1715 -134.896 21.7893 -4194.59 ENERGY: 1634 2544.4648 3611.2511 5605.3297 10.5052 -89780.1969 1989.5869 0.0000 0.0000 0.0000 -76019.0592 0.0000 -76019.0592 -76019.0592 0.0000 -4448.2984 -4449.3547 329585.6008 -4448.2984 -4449.3547 LINE MINIMIZER BRACKET: DX 2.00763e-05 0.00061515 DU -0.0110445 1.91555 DUDX -170.379 34.4244 6314.64 PRESSURE: 1635 -4559.01 -115.269 -129.143 -115.269 -4588.84 22.1572 -129.143 22.1572 -4196.56 GPRESSURE: 1635 -4562.39 -114.321 -133.337 -115.283 -4590.76 23.1576 -134.996 21.7902 -4194.51 ENERGY: 1635 2544.5441 3611.1765 5605.3220 10.5055 -89780.2398 1989.6220 0.0000 0.0000 0.0000 -76019.0696 0.0000 -76019.0696 -76019.0696 0.0000 -4448.1367 -4449.2203 329585.6008 -4448.1367 -4449.2203 LINE MINIMIZER BRACKET: DX 2.00763e-06 0.00061515 DU -0.000654228 1.91555 DUDX 13.9507 34.4244 6314.64 PRESSURE: 1636 -4558.98 -115.288 -129.156 -115.288 -4588.82 22.1696 -129.156 22.1696 -4196.55 GPRESSURE: 1636 -4562.37 -114.338 -133.347 -115.299 -4590.74 23.159 -135.004 21.7932 -4194.5 ENERGY: 1636 2544.5531 3611.1683 5605.3211 10.5056 -89780.2442 1989.6259 0.0000 0.0000 0.0000 -76019.0702 0.0000 -76019.0702 -76019.0702 0.0000 -4448.1184 -4449.2050 329585.6008 -4448.1184 -4449.2050 LINE MINIMIZER REDUCING GRADIENT FROM 10944.5 TO 10.9445 PRESSURE: 1637 -4556.32 -113.472 -132.051 -113.472 -4585.51 21.4049 -132.051 21.4049 -4190.55 GPRESSURE: 1637 -4562.93 -111.19 -133.536 -111.871 -4590.02 20.8571 -134.524 20.3698 -4194.11 ENERGY: 1637 2543.8029 3606.9798 5605.1225 10.4898 -89779.2204 1990.2734 0.0000 0.0000 0.0000 -76022.5520 0.0000 -76022.5520 -76022.5520 0.0000 -4444.1271 -4449.0206 329585.6008 -4444.1271 -4449.0206 PRESSURE: 1638 -4554.42 -111.527 -134.895 -111.527 -4582.87 20.6478 -134.895 20.6478 -4185.3 GPRESSURE: 1638 -4563.54 -107.919 -133.68 -108.319 -4589.24 18.5565 -134.001 18.9442 -4193.76 ENERGY: 1638 2544.2560 3603.1811 5604.9392 10.4899 -89778.1334 1991.0079 0.0000 0.0000 0.0000 -76024.2593 0.0000 -76024.2593 -76024.2593 0.0000 -4440.8641 -4448.8451 329585.6008 -4440.8641 -4448.8451 PRESSURE: 1639 -4553.28 -107.742 -140.615 -107.742 -4580.08 19.1327 -140.615 19.1327 -4177.24 GPRESSURE: 1639 -4565.23 -101.495 -134.019 -101.319 -4588.01 13.9564 -132.994 16.0688 -4193.37 ENERGY: 1639 2548.7703 3596.7556 5604.6179 10.5369 -89776.0699 1992.7451 0.0000 0.0000 0.0000 -76022.6440 0.0000 -76022.6440 -76022.6440 0.0000 -4436.8676 -4448.8726 329585.6008 -4436.8676 -4448.8726 LINE MINIMIZER BRACKET: DX 0.000389258 0.000778516 DU -1.70734 1.61536 DUDX -6586.15 -2225.18 6511.74 PRESSURE: 1640 -4553.83 -110.548 -136.35 -110.548 -4581.85 20.2457 -136.35 20.2457 -4182.94 GPRESSURE: 1640 -4563.95 -106.255 -133.74 -106.51 -4588.9 17.3572 -133.715 18.1918 -4193.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 2544.9627 3601.3686 5604.8502 10.4961 -89777.6112 1991.4227 0.0000 0.0000 0.0000 -76024.5108 0.0000 -76024.5108 -76024.5108 0.0000 -4439.5373 -4448.8343 329585.6008 -4439.5373 -4448.8343 LINE MINIMIZER BRACKET: DX 0.00020143 0.000577086 DU -0.251445 1.8668 DUDX -2225.18 33.3393 6511.74 PRESSURE: 1641 -4553.89 -110.646 -136.215 -110.646 -4581.92 20.2864 -136.215 20.2864 -4183.17 GPRESSURE: 1641 -4563.92 -106.421 -133.745 -106.69 -4588.91 17.4775 -133.753 18.2672 -4193.67 ENERGY: 1641 2544.8776 3601.5451 5604.8590 10.4953 -89777.6627 1991.3802 0.0000 0.0000 0.0000 -76024.5055 0.0000 -76024.5055 -76024.5055 0.0000 -4439.6595 -4448.8334 329585.6008 -4439.6595 -4448.8334 LINE MINIMIZER BRACKET: DX 2.0143e-05 0.000577086 DU -0.00525561 1.8668 DUDX -192.566 33.3393 6511.74 PRESSURE: 1642 -4553.83 -110.561 -136.334 -110.561 -4581.85 20.2523 -136.334 20.2523 -4182.96 GPRESSURE: 1642 -4563.95 -106.274 -133.739 -106.531 -4588.9 17.3716 -133.716 18.2018 -4193.66 ENERGY: 1642 2544.9541 3601.3862 5604.8511 10.4961 -89777.6167 1991.4185 0.0000 0.0000 0.0000 -76024.5108 0.0000 -76024.5108 -76024.5108 0.0000 -4439.5499 -4448.8345 329585.6008 -4439.5499 -4448.8345 LINE MINIMIZER BRACKET: DX 1.81287e-05 2.0143e-06 DU -0.00529003 3.4424e-05 DUDX -192.566 10.77 33.3393 LINE MINIMIZER REDUCING GRADIENT FROM 9219.77 TO 9.21977 PRESSURE: 1643 -4560.09 -113.125 -135.704 -113.125 -4584.76 21.442 -135.704 21.442 -4190.16 GPRESSURE: 1643 -4564.94 -108.144 -133.861 -108.655 -4587.68 19.2701 -133.002 20.9573 -4193.64 ENERGY: 1643 2545.6920 3598.9121 5604.7736 10.4678 -89779.6934 1992.0435 0.0000 0.0000 0.0000 -76027.8043 0.0000 -76027.8043 -76027.8043 0.0000 -4445.0019 -4448.7525 329585.6008 -4445.0019 -4448.7525 PRESSURE: 1644 -4566.82 -115.659 -135.096 -115.659 -4588.37 22.6552 -135.096 22.6552 -4197.82 GPRESSURE: 1644 -4565.83 -109.977 -134.011 -110.752 -4586.55 21.1894 -132.32 23.734 -4193.5 ENERGY: 1644 2547.2538 3596.7322 5604.7072 10.4480 -89781.6950 1992.7373 0.0000 0.0000 0.0000 -76029.8165 0.0000 -76029.8165 -76029.8165 0.0000 -4451.0038 -4448.6264 329585.6008 -4451.0038 -4448.6264 PRESSURE: 1645 -4582.43 -120.7 -133.835 -120.7 -4597.61 25.2454 -133.835 25.2454 -4215.3 GPRESSURE: 1645 -4567.95 -113.595 -134.312 -114.898 -4584.46 25.1953 -130.936 29.4469 -4193.62 ENERGY: 1645 2552.8534 3593.2543 5604.6076 10.4339 -89785.8664 1994.3358 0.0000 0.0000 0.0000 -76030.3814 0.0000 -76030.3814 -76030.3814 0.0000 -4465.1144 -4448.6784 329585.6008 -4465.1144 -4448.6784 PRESSURE: 1646 -4621.37 -130.818 -131.34 -130.818 -4623.99 30.5089 -131.34 30.5089 -4257.59 GPRESSURE: 1646 -4572.82 -120.783 -135.028 -123.124 -4580.78 33.329 -128.27 40.97 -4194.17 ENERGY: 1646 2574.0009 3589.8206 5604.5429 10.5071 -89794.2468 1998.4169 0.0000 0.0000 0.0000 -76016.9585 0.0000 -76016.9585 -76016.9585 0.0000 -4500.9838 -4449.2567 329585.6008 -4500.9838 -4449.2567 LINE MINIMIZER BRACKET: DX 0.000833403 0.00166681 DU -0.564875 13.4229 DUDX -3494.79 2252.9 13833.9 PRESSURE: 1647 -4576.19 -118.774 -134.32 -118.774 -4593.74 24.2464 -134.32 24.2464 -4208.3 GPRESSURE: 1647 -4567.18 -112.222 -134.193 -113.318 -4585.23 23.6522 -131.467 27.2512 -4193.56 ENERGY: 1647 2550.3100 3594.4520 5604.6406 10.4353 -89784.2767 1993.6876 0.0000 0.0000 0.0000 -76030.7511 0.0000 -76030.7511 -76030.7511 0.0000 -4459.4060 -4448.6578 329585.6008 -4459.4060 -4448.6578 LINE MINIMIZER BRACKET: DX 0.000513074 0.000320329 DU -0.934565 0.36969 DUDX -3494.79 40.8383 2252.9 PRESSURE: 1648 -4575.23 -118.47 -134.4 -118.47 -4593.16 24.092 -134.4 24.092 -4207.19 GPRESSURE: 1648 -4567.06 -112.004 -134.176 -113.068 -4585.37 23.4115 -131.556 26.9049 -4193.54 ENERGY: 1648 2549.9480 3594.6600 5604.6465 10.4360 -89784.0209 1993.5878 0.0000 0.0000 0.0000 -76030.7426 0.0000 -76030.7426 -76030.7426 0.0000 -4458.5252 -4448.6561 329585.6008 -4458.5252 -4448.6561 LINE MINIMIZER BRACKET: DX 5.13074e-05 0.000320329 DU -0.00853396 0.36969 DUDX -313.131 40.8383 2252.9 PRESSURE: 1649 -4576.08 -118.745 -134.326 -118.745 -4593.67 24.2367 -134.326 24.2367 -4208.18 GPRESSURE: 1649 -4567.16 -112.201 -134.189 -113.294 -4585.24 23.6338 -131.473 27.2226 -4193.56 ENERGY: 1649 2550.2732 3594.4726 5604.6412 10.4354 -89784.2455 1993.6776 0.0000 0.0000 0.0000 -76030.7455 0.0000 -76030.7455 -76030.7455 0.0000 -4459.3110 -4448.6514 329585.6008 -4459.3110 -4448.6514 LINE MINIMIZER BRACKET: DX 5.13074e-06 0.000320329 DU -0.00561928 0.36969 DUDX 5.4327 40.8383 2252.9 PRESSURE: 1650 -4576.19 -118.774 -134.32 -118.774 -4593.74 24.2464 -134.32 24.2464 -4208.3 GPRESSURE: 1650 -4567.18 -112.222 -134.193 -113.318 -4585.23 23.6522 -131.467 27.2512 -4193.56 TIMING: 1650 CPU: 16.9214, 0.0095564/step Wall: 16.9214, 0.0095564/step, 0.0062382 hours remaining, 3622.230469 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 2550.3100 3594.4520 5604.6406 10.4353 -89784.2767 1993.6876 0.0000 0.0000 0.0000 -76030.7511 0.0000 -76030.7511 -76030.7511 0.0000 -4459.4060 -4448.6578 329585.6008 -4459.4060 -4448.6578 LINE MINIMIZER REDUCING GRADIENT FROM 9296.67 TO 9.29667 PRESSURE: 1651 -4588.51 -114.107 -133.804 -114.107 -4607.96 20.4502 -133.804 20.4502 -4222.04 GPRESSURE: 1651 -4566.27 -109.824 -135.11 -110.386 -4586.05 19.9919 -132.624 23.4161 -4197.05 ENERGY: 1651 2553.1299 3592.1673 5604.5313 10.3907 -89791.2589 1994.9466 0.0000 0.0000 0.0000 -76036.0930 0.0000 -76036.0930 -76036.0930 0.0000 -4472.8378 -4449.7887 329585.6008 -4472.8378 -4449.7887 PRESSURE: 1652 -4603.39 -109.491 -133.274 -109.491 -4624.91 16.8561 -133.274 16.8561 -4238.14 GPRESSURE: 1652 -4565.67 -107.484 -136.044 -107.495 -4587.17 16.5035 -133.798 19.7523 -4200.6 ENERGY: 1652 2558.7398 3590.9597 5604.4784 10.4104 -89798.3386 1996.4728 0.0000 0.0000 0.0000 -76037.2774 0.0000 -76037.2774 -76037.2774 0.0000 -4488.8148 -4451.1468 329585.6008 -4488.8148 -4451.1468 PRESSURE: 1653 -4640.69 -99.979 -132.045 -99.979 -4666.5 10.0162 -132.045 10.0162 -4277.83 GPRESSURE: 1653 -4565.2 -102.511 -137.855 -101.403 -4589.86 9.75331 -136.026 12.6681 -4208.39 ENERGY: 1653 2578.3498 3591.7727 5604.5429 10.6396 -89812.7720 2000.3681 0.0000 0.0000 0.0000 -76027.0989 0.0000 -76027.0989 -76027.0989 0.0000 -4528.3418 -4454.4849 329585.6008 -4528.3418 -4454.4849 LINE MINIMIZER BRACKET: DX 0.000807111 0.00161422 DU -1.18439 10.1785 DUDX -4102.06 1105.72 11580.4 PRESSURE: 1654 -4600.02 -110.476 -133.401 -110.476 -4621.05 17.5986 -133.401 17.5986 -4234.42 GPRESSURE: 1654 -4565.81 -107.98 -135.853 -108.11 -4586.92 17.2278 -133.558 20.5127 -4199.77 ENERGY: 1654 2557.2990 3591.1284 5604.4850 10.4008 -89796.8058 1996.1219 0.0000 0.0000 0.0000 -76037.3708 0.0000 -76037.3708 -76037.3708 0.0000 -4485.1639 -4450.8328 329585.6008 -4485.1639 -4450.8328 LINE MINIMIZER BRACKET: DX 0.000633698 0.000173413 DU -1.27773 0.0933386 DUDX -4102.06 -14.631 1105.72 PRESSURE: 1655 -4600.35 -110.379 -133.39 -110.379 -4621.42 17.532 -133.39 17.532 -4234.78 GPRESSURE: 1655 -4565.79 -107.931 -135.874 -108.05 -4586.93 17.163 -133.583 20.4443 -4199.85 ENERGY: 1655 2557.4373 3591.1093 5604.4842 10.4016 -89796.9528 1996.1564 0.0000 0.0000 0.0000 -76037.3640 0.0000 -76037.3640 -76037.3640 0.0000 -4485.5165 -4450.8565 329585.6008 -4485.5165 -4450.8565 LINE MINIMIZER BRACKET: DX 0.000633698 1.73413e-05 DU -1.27773 0.00678076 DUDX -4102.06 -14.631 97.4568 PRESSURE: 1656 -4600.05 -110.466 -133.402 -110.466 -4621.09 17.5929 -133.402 17.5929 -4234.45 GPRESSURE: 1656 -4565.81 -107.974 -135.858 -108.103 -4586.91 17.2221 -133.563 20.5066 -4199.78 ENERGY: 1656 2557.3128 3591.1265 5604.4849 10.4009 -89796.8183 1996.1253 0.0000 0.0000 0.0000 -76037.3680 0.0000 -76037.3680 -76037.3680 0.0000 -4485.1965 -4450.8326 329585.6008 -4485.1965 -4450.8326 LINE MINIMIZER BRACKET: DX 0.000633698 1.73413e-06 DU -1.27773 0.00278019 DUDX -4102.06 -14.631 -3.42878 PRESSURE: 1657 -4600.02 -110.476 -133.401 -110.476 -4621.05 17.5986 -133.401 17.5986 -4234.42 GPRESSURE: 1657 -4565.81 -107.98 -135.853 -108.11 -4586.92 17.2279 -133.558 20.5127 -4199.77 ENERGY: 1657 2557.2990 3591.1284 5604.4850 10.4008 -89796.8058 1996.1219 0.0000 0.0000 0.0000 -76037.3708 0.0000 -76037.3708 -76037.3708 0.0000 -4485.1639 -4450.8328 329585.6008 -4485.1639 -4450.8328 LINE MINIMIZER REDUCING GRADIENT FROM 10358.9 TO 10.3589 PRESSURE: 1658 -4601.95 -115.983 -131.739 -115.983 -4614.39 20.7922 -131.739 20.7922 -4223.59 GPRESSURE: 1658 -4572.71 -115.595 -131.765 -114.081 -4583.98 19.6657 -130.228 23.9035 -4199.88 ENERGY: 1658 2554.6105 3591.2760 5604.3200 10.4193 -89799.6800 1996.9173 0.0000 0.0000 0.0000 -76042.1369 0.0000 -76042.1369 -76042.1369 0.0000 -4479.9764 -4452.1924 329585.6008 -4479.9764 -4452.1924 PRESSURE: 1659 -4606.68 -121.391 -130.107 -121.391 -4610.62 23.9859 -130.107 23.9859 -4216.01 GPRESSURE: 1659 -4579.93 -123.122 -127.739 -119.975 -4581.41 22.117 -126.953 27.3054 -4200.74 ENERGY: 1659 2556.2453 3592.8291 5604.2185 10.4905 -89802.6496 1997.9955 0.0000 0.0000 0.0000 -76040.8708 0.0000 -76040.8708 -76040.8708 0.0000 -4477.7697 -4454.0238 329585.6008 -4477.7697 -4454.0238 LDB: ============= START OF LOAD BALANCING ============== 38.9026 LDB: ============== END OF LOAD BALANCING =============== 38.9027 LDB: =============== DONE WITH MIGRATION ================ 38.9041 LINE MINIMIZER BRACKET: DX 0.000754097 0.000754097 DU -4.76614 1.26611 DUDX -10358.9 -2318.04 5732.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 1660 -4602.98 -117.579 -131.279 -117.579 -4613.01 21.6974 -131.279 21.6974 -4221.11 GPRESSURE: 1660 -4574.72 -117.806 -130.607 -115.817 -4583.21 20.3534 -129.289 24.8657 -4200.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 2554.6395 3591.5818 5604.2841 10.4345 -89800.5350 1997.2003 0.0000 0.0000 0.0000 -76042.3949 0.0000 -76042.3949 -76042.3949 0.0000 -4479.0345 -4452.6796 329585.6008 -4479.0345 -4452.6796 LINE MINIMIZER BRACKET: DX 0.000218666 0.00053543 DU -0.257956 1.52407 DUDX -2318.04 14.8654 5732.39 PRESSURE: 1661 -4602.85 -117.422 -131.333 -117.422 -4613.11 21.6114 -131.333 21.6114 -4221.31 GPRESSURE: 1661 -4574.5 -117.586 -130.731 -115.646 -4583.26 20.2889 -129.392 24.7739 -4200.05 ENERGY: 1661 2554.6202 3591.5459 5604.2874 10.4328 -89800.4263 1997.1710 0.0000 0.0000 0.0000 -76042.3690 0.0000 -76042.3690 -76042.3690 0.0000 -4479.0907 -4452.6022 329585.6008 -4479.0907 -4452.6022 LINE MINIMIZER BRACKET: DX 2.18666e-05 0.00053543 DU -0.0258282 1.52407 DUDX -218.576 14.8654 5732.39 PRESSURE: 1662 -4602.97 -117.561 -131.287 -117.561 -4613.03 21.694 -131.287 21.694 -4221.13 GPRESSURE: 1662 -4574.7 -117.781 -130.622 -115.798 -4583.22 20.3522 -129.301 24.8617 -4200.1 ENERGY: 1662 2554.6374 3591.5781 5604.2844 10.4343 -89800.5250 1997.1974 0.0000 0.0000 0.0000 -76042.3934 0.0000 -76042.3934 -76042.3934 0.0000 -4479.0410 -4452.6729 329585.6008 -4479.0410 -4452.6729 LINE MINIMIZER BRACKET: DX 2.18666e-06 0.00053543 DU -0.00148862 1.52407 DUDX -8.50025 14.8654 5732.39 LINE MINIMIZER REDUCING GRADIENT FROM 10042.6 TO 10.0426 PRESSURE: 1663 -4594.1 -117.859 -131.038 -117.859 -4605.02 21.7236 -131.038 21.7236 -4214.34 GPRESSURE: 1663 -4573.68 -118.345 -129.797 -116.256 -4583.66 21.3479 -128.212 26.3097 -4200.68 ENERGY: 1663 2550.8548 3593.1655 5604.1044 10.4472 -89801.7052 1997.6031 0.0000 0.0000 0.0000 -76045.5303 0.0000 -76045.5303 -76045.5303 0.0000 -4471.1546 -4452.6750 329585.6008 -4471.1546 -4452.6750 PRESSURE: 1664 -4586.09 -118.099 -130.865 -118.099 -4597.73 21.7478 -130.865 21.7478 -4208.32 GPRESSURE: 1664 -4572.91 -118.853 -129.046 -116.666 -4584.17 22.3554 -127.195 27.7713 -4201.43 ENERGY: 1664 2547.9989 3595.0720 5603.9415 10.4744 -89802.9743 1998.0765 0.0000 0.0000 0.0000 -76047.4109 0.0000 -76047.4109 -76047.4109 0.0000 -4464.0467 -4452.8338 329585.6008 -4464.0467 -4452.8338 PRESSURE: 1665 -4571.88 -118.672 -130.593 -118.672 -4585.08 21.6322 -130.593 21.6322 -4198.16 GPRESSURE: 1665 -4571.29 -120.006 -127.603 -117.618 -4585.2 24.2624 -125.223 30.6104 -4202.97 ENERGY: 1665 2545.0684 3599.8424 5603.6671 10.5722 -89805.3931 1999.2321 0.0000 0.0000 0.0000 -76047.0108 0.0000 -76047.0108 -76047.0108 0.0000 -4451.7089 -4453.1535 329585.6008 -4451.7089 -4453.1535 LINE MINIMIZER BRACKET: DX 0.000377606 0.000755212 DU -1.88069 0.400129 DUDX -6521.89 -2996.96 4067.24 PRESSURE: 1666 -4579.7 -118.343 -130.73 -118.343 -4592.05 21.6928 -130.73 21.6928 -4203.65 GPRESSURE: 1666 -4572.17 -119.339 -128.415 -117.063 -4584.62 23.1494 -126.338 28.9613 -4202.03 ENERGY: 1666 2546.3005 3596.9429 5603.8166 10.5089 -89803.9969 1998.5331 0.0000 0.0000 0.0000 -76047.8949 0.0000 -76047.8949 -76047.8949 0.0000 -4458.4702 -4452.9390 329585.6008 -4458.4702 -4452.9390 LINE MINIMIZER BRACKET: DX 0.000320879 0.000434333 DU -0.483951 0.88408 DUDX -2996.96 1.77586 4067.24 LINE MINIMIZER REDUCING GRADIENT FROM 8944.26 TO 8.94426 PRESSURE: 1667 -4578.6 -117.075 -130.969 -117.075 -4587.86 18.8696 -130.969 18.8696 -4206.15 GPRESSURE: 1667 -4573.36 -117.205 -130.348 -115.728 -4583.55 22.2474 -127.6 27.6157 -4205.64 ENERGY: 1667 2545.1184 3599.9730 5603.6348 10.4779 -89808.6365 1998.5218 0.0000 0.0000 0.0000 -76050.9106 0.0000 -76050.9106 -76050.9106 0.0000 -4457.5371 -4454.1851 329585.6008 -4457.5371 -4454.1851 PRESSURE: 1668 -4577.98 -115.736 -131.174 -115.736 -4584.23 15.9512 -131.174 15.9512 -4209.19 GPRESSURE: 1668 -4574.49 -115.004 -132.251 -114.314 -4582.49 21.2682 -128.829 26.1997 -4209.26 ENERGY: 1668 2544.6351 3603.2564 5603.4647 10.4584 -89813.2397 1998.5719 0.0000 0.0000 0.0000 -76052.8532 0.0000 -76052.8532 -76052.8532 0.0000 -4457.1332 -4455.4153 329585.6008 -4457.1332 -4455.4153 PRESSURE: 1669 -4578.7 -113.188 -131.544 -113.188 -4578.79 10.1594 -131.544 10.1594 -4216.95 GPRESSURE: 1669 -4577.12 -110.732 -136.023 -111.612 -4580.52 19.415 -131.248 23.475 -4216.55 ENERGY: 1669 2545.7661 3610.5830 5603.1597 10.4539 -89822.5402 1998.8612 0.0000 0.0000 0.0000 -76053.7162 0.0000 -76053.7162 -76053.7162 0.0000 -4458.1473 -4458.0652 329585.6008 -4458.1473 -4458.0652 PRESSURE: 1670 -4587.22 -108.27 -132.471 -108.27 -4574.99 -1.46972 -132.471 -1.46972 -4239.43 GPRESSURE: 1670 -4583.01 -102.354 -143.776 -106.341 -4577.01 15.8736 -136.272 18.247 -4231.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 2556.4337 3628.2747 5602.6930 10.5848 -89841.3324 2000.2315 0.0000 0.0000 0.0000 -76043.1147 0.0000 -76043.1147 -76043.1147 0.0000 -4467.2138 -4463.8765 329585.6008 -4467.2138 -4463.8765 LINE MINIMIZER BRACKET: DX 0.000784252 0.0015685 DU -0.862986 10.6015 DUDX -3735.19 1488.79 12000.8 PRESSURE: 1671 -4578.29 -113.949 -131.42 -113.949 -4580.15 11.827 -131.42 11.827 -4214.54 GPRESSURE: 1671 -4576.38 -111.985 -134.919 -112.415 -4581.1 19.9424 -130.534 24.2528 -4214.5 ENERGY: 1671 2545.1544 3608.3728 5603.2426 10.4505 -89819.8960 1998.7518 0.0000 0.0000 0.0000 -76053.9239 0.0000 -76053.9239 -76053.9239 0.0000 -4457.6571 -4457.3276 329585.6008 -4457.6571 -4457.3276 LINE MINIMIZER BRACKET: DX 0.000558778 0.000225474 DU -1.07067 0.207682 DUDX -3735.19 -14.9915 1488.79 PRESSURE: 1672 -4578.31 -113.882 -131.436 -113.882 -4580.01 11.6645 -131.436 11.6645 -4214.77 GPRESSURE: 1672 -4576.44 -111.869 -135.033 -112.345 -4581.06 19.8939 -130.609 24.1803 -4214.7 ENERGY: 1672 2545.2052 3608.5901 5603.2341 10.4506 -89820.1598 1998.7618 0.0000 0.0000 0.0000 -76053.9180 0.0000 -76053.9180 -76053.9180 0.0000 -4457.6970 -4457.3999 329585.6008 -4457.6970 -4457.3999 LINE MINIMIZER BRACKET: DX 0.000558778 2.25474e-05 DU -1.07067 0.00589235 DUDX -3735.19 -14.9915 135.314 PRESSURE: 1673 -4578.29 -113.942 -131.421 -113.942 -4580.13 11.811 -131.421 11.811 -4214.56 GPRESSURE: 1673 -4576.39 -111.973 -134.93 -112.407 -4581.1 19.9378 -130.541 24.2456 -4214.52 ENERGY: 1673 2545.1594 3608.3945 5603.2417 10.4505 -89819.9227 1998.7528 0.0000 0.0000 0.0000 -76053.9238 0.0000 -76053.9238 -76053.9238 0.0000 -4457.6615 -4457.3353 329585.6008 -4457.6615 -4457.3353 LINE MINIMIZER BRACKET: DX 0.000558778 2.25474e-06 DU -1.07067 8.03365e-05 DUDX -3735.19 -14.9915 0.0367956 LINE MINIMIZER REDUCING GRADIENT FROM 10124 TO 10.124 PRESSURE: 1674 -4576.2 -115.865 -129.17 -115.865 -4578.94 20.3415 -129.17 20.3415 -4201.87 GPRESSURE: 1674 -4579.55 -111.511 -134.208 -112.588 -4580.97 23.8152 -129.844 28.5922 -4206.77 ENERGY: 1674 2545.8804 3613.1387 5602.8671 10.3548 -89829.7288 1998.9001 0.0000 0.0000 0.0000 -76058.5878 0.0000 -76058.5878 -76058.5878 0.0000 -4452.3347 -4455.7635 329585.6008 -4452.3347 -4455.7635 PRESSURE: 1675 -4576.88 -117.819 -126.863 -117.819 -4580.45 28.8303 -126.863 28.8303 -4192.27 GPRESSURE: 1675 -4583.08 -111.133 -133.436 -112.848 -4581.17 27.7413 -129.091 32.9988 -4199.72 ENERGY: 1675 2550.2666 3619.0510 5602.5408 10.3158 -89839.7163 1999.3130 0.0000 0.0000 0.0000 -76058.2291 0.0000 -76058.2291 -76058.2291 0.0000 -4449.8682 -4454.6556 329585.6008 -4449.8682 -4454.6556 LINE MINIMIZER BRACKET: DX 0.000722772 0.000722772 DU -4.66403 0.358773 DUDX -10124 -3029.38 4090.43 PRESSURE: 1676 -4576.1 -116.738 -128.19 -116.738 -4579.26 23.9972 -128.19 23.9972 -4197.38 GPRESSURE: 1676 -4580.97 -111.377 -133.889 -112.727 -4581.02 25.5008 -129.532 30.4815 -4203.67 ENERGY: 1676 2547.3154 3615.5355 5602.7209 10.3311 -89833.9850 1999.0443 0.0000 0.0000 0.0000 -76059.0380 0.0000 -76059.0380 -76059.0380 0.0000 -4450.9109 -4455.2176 329585.6008 -4450.9109 -4455.2176 LINE MINIMIZER BRACKET: DX 0.000310507 0.000412265 DU -0.450133 0.808907 DUDX -3029.38 25.7168 4090.43 PRESSURE: 1677 -4576.09 -116.656 -128.29 -116.656 -4579.18 23.6365 -128.29 23.6365 -4197.76 GPRESSURE: 1677 -4580.83 -111.395 -133.922 -112.718 -4580.99 25.336 -129.564 30.2945 -4203.93 ENERGY: 1677 2547.1414 3615.2861 5602.7351 10.3330 -89833.5415 1999.0276 0.0000 0.0000 0.0000 -76059.0183 0.0000 -76059.0183 -76059.0183 0.0000 -4451.0104 -4455.2498 329585.6008 -4451.0104 -4455.2498 LINE MINIMIZER BRACKET: DX 3.10507e-05 0.000412265 DU -0.0196206 0.808907 DUDX -280.006 25.7168 4090.43 PRESSURE: 1678 -4576.1 -116.733 -128.201 -116.733 -4579.24 23.964 -128.201 23.964 -4197.41 GPRESSURE: 1678 -4580.95 -111.381 -133.893 -112.729 -4581.01 25.4872 -129.536 30.4656 -4203.69 ENERGY: 1678 2547.2977 3615.5104 5602.7223 10.3312 -89833.9386 1999.0426 0.0000 0.0000 0.0000 -76059.0344 0.0000 -76059.0344 -76059.0344 0.0000 -4450.9183 -4455.2185 329585.6008 -4450.9183 -4455.2185 LINE MINIMIZER BRACKET: DX 3.10507e-06 0.000412265 DU -0.00355581 0.808907 DUDX -4.85981 25.7168 4090.43 LINE MINIMIZER REDUCING GRADIENT FROM 10252.3 TO 10.2523 PRESSURE: 1679 -4568.57 -114.351 -129.403 -114.351 -4575.52 29.0121 -129.403 29.0121 -4199.23 GPRESSURE: 1679 -4579.64 -108.877 -134.022 -110.34 -4580.85 26.9214 -130.344 32.0849 -4208.97 ENERGY: 1679 2545.4890 3615.9957 5602.5535 10.2773 -89835.3581 1998.9654 0.0000 0.0000 0.0000 -76062.0771 0.0000 -76062.0771 -76062.0771 0.0000 -4447.7734 -4456.4877 329585.6008 -4447.7734 -4456.4877 LDB: ============= START OF LOAD BALANCING ============== 39.0948 LDB: Largest compute 3051 load 0.020064 is 12.2% of average load 0.164938 LDB: Average compute 0.005448 is 3.3% of average load 0.164938 LDB: TIME 39.0971 LOAD: AVG 0.164938 MAX 0.177447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3622.23 MB LDB: TIME 39.0987 LOAD: AVG 0.164938 MAX 0.177447 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3622.23 MB LDB: TIME 39.1013 LOAD: AVG 0.164938 MAX 0.174079 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3622.23 MB LDB: ============== END OF LOAD BALANCING =============== 39.1035 LDB: =============== DONE WITH MIGRATION ================ 39.1056 Info: useSync: 1 useProxySync: 0 PRESSURE: 1680 -4561.69 -112.017 -130.552 -112.017 -4572.56 34.0181 -130.552 34.0181 -4201.76 GPRESSURE: 1680 -4578.36 -106.425 -134.083 -108.02 -4580.85 28.3445 -131.081 33.6896 -4214.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 2544.5768 3616.7647 5602.3983 10.2319 -89836.8127 1998.9550 0.0000 0.0000 0.0000 -76063.8860 0.0000 -76063.8860 -76063.8860 0.0000 -4445.3372 -4457.8484 329585.6008 -4445.3372 -4457.8484 PRESSURE: 1681 -4549.99 -107.285 -132.913 -107.285 -4568.36 44.0694 -132.913 44.0694 -4208.68 GPRESSURE: 1681 -4575.98 -101.513 -134.207 -103.353 -4580.72 31.3072 -132.544 37.0276 -4225.07 ENERGY: 1681 2545.4400 3619.1547 5602.1287 10.1666 -89839.6215 1999.1412 0.0000 0.0000 0.0000 -76063.5903 0.0000 -76063.5903 -76063.5903 0.0000 -4442.3435 -4460.5943 329585.6008 -4442.3435 -4460.5943 LINE MINIMIZER BRACKET: DX 0.000355215 0.000710429 DU -1.80891 0.29572 DUDX -6732.55 -3209.09 3850.2 PRESSURE: 1682 -4556.17 -109.924 -131.575 -109.924 -4570.38 38.4482 -131.575 38.4482 -4204.53 GPRESSURE: 1682 -4577.26 -104.243 -134.127 -105.95 -4580.77 29.6284 -131.718 35.1336 -4219.1 ENERGY: 1682 2544.5169 3617.6823 5602.2723 10.1988 -89838.0615 1999.0029 0.0000 0.0000 0.0000 -76064.3885 0.0000 -76064.3885 -76064.3885 0.0000 -4443.6909 -4459.0458 329585.6008 -4443.6909 -4459.0458 LINE MINIMIZER BRACKET: DX 0.000314429 0.000396 DU -0.502465 0.798185 DUDX -3209.09 -87.4275 3850.2 PRESSURE: 1683 -4555.5 -109.658 -131.721 -109.658 -4570.14 39.0113 -131.721 39.0113 -4204.91 GPRESSURE: 1683 -4577.12 -103.969 -134.149 -105.686 -4580.77 29.7953 -131.814 35.3228 -4219.7 ENERGY: 1683 2544.5591 3617.8136 5602.2571 10.1951 -89838.2139 1999.0128 0.0000 0.0000 0.0000 -76064.3762 0.0000 -76064.3762 -76064.3762 0.0000 -4443.5148 -4459.1939 329585.6008 -4443.5148 -4459.1939 LINE MINIMIZER BRACKET: DX 0.000314429 3.96e-05 DU -0.502465 0.0122816 DUDX -3209.09 -87.4275 305.978 PRESSURE: 1684 -4556.1 -109.897 -131.59 -109.897 -4570.34 38.5134 -131.59 38.5134 -4204.57 GPRESSURE: 1684 -4577.25 -104.215 -134.128 -105.923 -4580.76 29.6497 -131.728 35.1579 -4219.16 ENERGY: 1684 2544.5210 3617.6965 5602.2706 10.1983 -89838.0754 1999.0039 0.0000 0.0000 0.0000 -76064.3851 0.0000 -76064.3851 -76064.3851 0.0000 -4443.6678 -4459.0589 329585.6008 -4443.6678 -4459.0589 LINE MINIMIZER BRACKET: DX 0.000314429 4.35412e-06 DU -0.502465 0.00343633 DUDX -3209.09 -87.4275 -44.182 PRESSURE: 1685 -4556.17 -109.924 -131.575 -109.924 -4570.38 38.4482 -131.575 38.4482 -4204.53 GPRESSURE: 1685 -4577.26 -104.243 -134.127 -105.95 -4580.77 29.6284 -131.718 35.1336 -4219.1 ENERGY: 1685 2544.5169 3617.6823 5602.2723 10.1988 -89838.0615 1999.0029 0.0000 0.0000 0.0000 -76064.3885 0.0000 -76064.3885 -76064.3885 0.0000 -4443.6909 -4459.0459 329585.6008 -4443.6909 -4459.0459 LINE MINIMIZER REDUCING GRADIENT FROM 9559.55 TO 9.55955 PRESSURE: 1686 -4554.26 -109.541 -134.609 -109.541 -4564.77 34.2289 -134.609 34.2289 -4199.89 GPRESSURE: 1686 -4577.97 -104.708 -135.838 -106.675 -4578.38 26.5578 -134.029 31.1039 -4214.83 ENERGY: 1686 2542.5622 3616.2597 5602.1436 10.1654 -89837.3134 1998.8828 0.0000 0.0000 0.0000 -76067.2996 0.0000 -76067.2996 -76067.2996 0.0000 -4439.6400 -4457.0598 329585.6008 -4439.6400 -4457.0598 PRESSURE: 1687 -4552.93 -109.13 -137.694 -109.13 -4559.73 29.96 -137.694 29.96 -4195.94 GPRESSURE: 1687 -4578.69 -105.14 -137.597 -107.365 -4575.98 23.4604 -136.376 27.0415 -4210.67 ENERGY: 1687 2541.3300 3615.1084 5602.0270 10.1446 -89836.5675 1998.8227 0.0000 0.0000 0.0000 -76069.1348 0.0000 -76069.1348 -76069.1348 0.0000 -4436.1993 -4455.1143 329585.6008 -4436.1993 -4455.1143 PRESSURE: 1688 -4552.07 -108.42 -143.884 -108.42 -4551.76 21.2202 -143.884 21.2202 -4190.1 GPRESSURE: 1688 -4580.21 -106.114 -141.089 -108.871 -4571.58 17.1224 -141.053 18.7808 -4202.71 ENERGY: 1688 2541.0312 3613.6204 5601.8303 10.1406 -89835.2251 1998.8887 0.0000 0.0000 0.0000 -76069.7139 0.0000 -76069.7139 -76069.7139 0.0000 -4431.3105 -4451.5010 329585.6008 -4431.3105 -4451.5010 PRESSURE: 1689 -4557.51 -107.028 -156.326 -107.028 -4543.34 3.20602 -156.326 3.20602 -4186.47 GPRESSURE: 1689 -4583.61 -108.101 -147.996 -111.928 -4563.42 4.11975 -150.308 1.95067 -4187.99 ENERGY: 1689 2549.0956 3613.9100 5601.5851 10.2855 -89832.8385 1999.8112 0.0000 0.0000 0.0000 -76058.1511 0.0000 -76058.1511 -76058.1511 0.0000 -4429.1055 -4445.0076 329585.6008 -4429.1055 -4445.0076 LINE MINIMIZER BRACKET: DX 0.000727024 0.00145405 DU -0.579138 11.5628 DUDX -3727.9 2119.03 13881.9 PRESSURE: 1690 -4552.11 -108.659 -141.622 -108.659 -4554.35 24.3752 -141.622 24.3752 -4191.89 GPRESSURE: 1690 -4579.65 -105.742 -139.812 -108.306 -4573.14 19.3962 -139.349 21.7544 -4205.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 2540.8058 3614.0354 5601.8961 10.1362 -89835.6912 1998.8355 0.0000 0.0000 0.0000 -76069.9822 0.0000 -76069.9822 -76069.9822 0.0000 -4432.7820 -4452.7734 329585.6008 -4432.7820 -4452.7734 LINE MINIMIZER BRACKET: DX 0.000462829 0.000264195 DU -0.847372 0.268234 DUDX -3727.9 -8.08442 2119.03 LINE MINIMIZER REDUCING GRADIENT FROM 9215.54 TO 9.21554 PRESSURE: 1691 -4564.78 -105.92 -135.167 -105.92 -4566.64 24.5429 -135.167 24.5429 -4207.96 GPRESSURE: 1691 -4578.32 -104.964 -135.158 -106.118 -4577.97 23.2725 -133.404 24.6124 -4215.25 ENERGY: 1691 2543.7838 3608.8752 5601.5166 10.1351 -89838.4766 1999.4854 0.0000 0.0000 0.0000 -76074.6805 0.0000 -76074.6805 -76074.6805 0.0000 -4446.4595 -4457.1808 329585.6008 -4446.4595 -4457.1808 PRESSURE: 1692 -4579.73 -103.167 -128.728 -103.167 -4581.22 24.5377 -128.728 24.5377 -4226.56 GPRESSURE: 1692 -4577.08 -104.195 -130.502 -103.935 -4582.85 27.0257 -127.458 27.3693 -4225.3 ENERGY: 1692 2549.5135 3604.7081 5601.1827 10.1865 -89841.3166 2000.3753 0.0000 0.0000 0.0000 -76075.3505 0.0000 -76075.3505 -76075.3505 0.0000 -4462.5042 -4461.7447 329585.6008 -4462.5042 -4461.7447 PRESSURE: 1693 -4616.69 -97.5602 -116.275 -97.5602 -4617.64 24.4499 -116.275 24.4499 -4271.01 GPRESSURE: 1693 -4575.09 -102.6 -121.531 -99.5414 -4593.17 34.6159 -115.895 32.9819 -4246 ENERGY: 1693 2569.2621 3599.3554 5600.6534 10.4498 -89847.2813 2002.9306 0.0000 0.0000 0.0000 -76064.6299 0.0000 -76064.6299 -76064.6299 0.0000 -4501.7823 -4471.4206 329585.6008 -4501.7823 -4471.4206 LINE MINIMIZER BRACKET: DX 0.000724278 0.00144856 DU -0.669983 10.7206 DUDX -3702.22 1837.97 13022.8 PRESSURE: 1694 -4574.46 -104.086 -130.864 -104.086 -4576.14 24.5834 -130.864 24.5834 -4220.07 GPRESSURE: 1694 -4577.44 -104.452 -132.049 -104.66 -4581.25 25.8154 -129.434 26.4874 -4221.9 ENERGY: 1694 2547.3020 3605.9838 5601.2887 10.1635 -89840.3509 2000.0519 0.0000 0.0000 0.0000 -76075.5611 0.0000 -76075.5611 -76075.5611 0.0000 -4456.8882 -4460.1928 329585.6008 -4456.8882 -4460.1928 LINE MINIMIZER BRACKET: DX 0.000483381 0.000240897 DU -0.880556 0.210573 DUDX -3702.22 -8.11484 1837.97 LINE MINIMIZER REDUCING GRADIENT FROM 8227.95 TO 8.22795 PRESSURE: 1695 -4593.59 -105.332 -132.031 -105.332 -4594.64 25.0484 -132.031 25.0484 -4237.67 GPRESSURE: 1695 -4580.76 -106.119 -133.37 -106.586 -4586.77 22.2026 -130.963 22.5823 -4229.04 ENERGY: 1695 2551.7617 3600.7098 5600.9514 10.1971 -89844.0010 2000.3622 0.0000 0.0000 0.0000 -76080.0189 0.0000 -76080.0189 -76080.0189 0.0000 -4475.3020 -4465.5242 329585.6008 -4475.3020 -4465.5242 PRESSURE: 1696 -4614.69 -106.475 -133.318 -106.475 -4615.18 25.494 -133.318 25.494 -4257.43 GPRESSURE: 1696 -4584.11 -107.718 -134.764 -108.436 -4592.37 18.6451 -132.553 18.7476 -4236.4 ENERGY: 1696 2558.6336 3596.3494 5600.6596 10.2670 -89847.6722 2000.8892 0.0000 0.0000 0.0000 -76080.8735 0.0000 -76080.8735 -76080.8735 0.0000 -4495.7660 -4470.9623 329585.6008 -4495.7660 -4470.9623 PRESSURE: 1697 -4663.1 -108.58 -136.165 -108.58 -4662.64 26.0616 -136.165 26.0616 -4303.28 GPRESSURE: 1697 -4591.22 -110.863 -137.668 -112.062 -4604.1 11.4251 -135.858 11.0093 -4251.66 ENERGY: 1697 2579.6424 3590.3701 5600.2115 10.5167 -89855.2547 2002.6404 0.0000 0.0000 0.0000 -76071.8737 0.0000 -76071.8737 -76071.8737 0.0000 -4543.0059 -4482.3250 329585.6008 -4543.0059 -4482.3250 LINE MINIMIZER BRACKET: DX 0.000752774 0.00150555 DU -0.854551 8.99978 DUDX -3523.41 1202.99 10731.4 PRESSURE: 1698 -4609.03 -106.158 -133.024 -106.158 -4609.67 25.4042 -133.024 25.4042 -4252.12 GPRESSURE: 1698 -4583.2 -107.283 -134.447 -107.933 -4590.89 19.5776 -132.188 19.7532 -4234.47 ENERGY: 1698 2556.6350 3597.3838 5600.7303 10.2455 -89846.6969 2000.7323 0.0000 0.0000 0.0000 -76080.9700 0.0000 -76080.9700 -76080.9700 0.0000 -4490.2728 -4469.5212 329585.6008 -4490.2728 -4469.5212 LINE MINIMIZER BRACKET: DX 0.000559125 0.000193649 DU -0.951078 0.0965263 DUDX -3523.41 -15.0187 1202.99 PRESSURE: 1699 -4609.58 -106.198 -133.055 -106.198 -4610.21 25.4106 -133.055 25.4106 -4252.64 GPRESSURE: 1699 -4583.28 -107.337 -134.481 -107.992 -4591.04 19.4811 -132.226 19.6504 -4234.66 ENERGY: 1699 2556.8276 3597.2777 5600.7231 10.2475 -89846.7905 2000.7473 0.0000 0.0000 0.0000 -76080.9672 0.0000 -76080.9672 -76080.9672 0.0000 -4490.8114 -4469.6600 329585.6008 -4490.8114 -4469.6600 LINE MINIMIZER BRACKET: DX 0.000559125 1.93649e-05 DU -0.951078 0.00280247 DUDX -3523.41 -15.0187 106.644 PRESSURE: 1700 -4609.09 -106.158 -133.025 -106.158 -4609.72 25.4004 -133.025 25.4004 -4252.17 GPRESSURE: 1700 -4583.21 -107.285 -134.448 -107.935 -4590.91 19.5633 -132.19 19.7383 -4234.48 TIMING: 1700 CPU: 17.4094, 0.00975982/step Wall: 17.4094, 0.00975982/step, 0.00623544 hours remaining, 3622.230469 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 2556.6542 3597.3732 5600.7296 10.2457 -89846.7054 2000.7338 0.0000 0.0000 0.0000 -76080.9689 0.0000 -76080.9689 -76080.9689 0.0000 -4490.3255 -4469.5341 329585.6008 -4490.3255 -4469.5341 LINE MINIMIZER BRACKET: DX 0.000559125 1.93649e-06 DU -0.951078 0.00109926 DUDX -3523.41 -15.0187 -2.83702 PRESSURE: 1701 -4609.03 -106.158 -133.024 -106.158 -4609.67 25.4042 -133.024 25.4042 -4252.12 GPRESSURE: 1701 -4583.2 -107.283 -134.447 -107.933 -4590.89 19.5776 -132.188 19.7532 -4234.47 ENERGY: 1701 2556.6350 3597.3838 5600.7303 10.2455 -89846.6969 2000.7323 0.0000 0.0000 0.0000 -76080.9700 0.0000 -76080.9700 -76080.9700 0.0000 -4490.2728 -4469.5212 329585.6008 -4490.2728 -4469.5212 LINE MINIMIZER REDUCING GRADIENT FROM 9230.88 TO 9.23088 PRESSURE: 1702 -4612.09 -101.325 -136.53 -101.325 -4614.81 19.6862 -136.53 19.6862 -4249.74 GPRESSURE: 1702 -4584.17 -102.619 -135.45 -105.407 -4590.82 15.5898 -134.721 15.9378 -4223.96 ENERGY: 1702 2555.4643 3593.5747 5600.4238 10.3243 -89845.7672 2000.4887 0.0000 0.0000 0.0000 -76085.4914 0.0000 -76085.4914 -76085.4914 0.0000 -4492.2140 -4466.3170 329585.6008 -4492.2140 -4466.3170 PRESSURE: 1703 -4617.36 -96.5724 -140.048 -96.5724 -4622.12 13.9347 -140.048 13.9347 -4249.47 GPRESSURE: 1703 -4585.26 -98.0459 -136.422 -102.981 -4590.77 11.6254 -137.223 12.1524 -4213.52 ENERGY: 1703 2557.0726 3590.7050 5600.1684 10.4605 -89844.7894 2000.4993 0.0000 0.0000 0.0000 -76085.8836 0.0000 -76085.8836 -76085.8836 0.0000 -4496.3202 -4463.1799 329585.6008 -4496.3202 -4463.1799 PRESSURE: 1704 -4635.34 -87.1286 -147.311 -87.1286 -4643.69 2.11829 -147.311 2.11829 -4255.72 GPRESSURE: 1704 -4588.55 -89.0074 -138.458 -98.2144 -4591.2 3.52413 -142.3 4.43808 -4193.23 ENERGY: 1704 2568.6393 3587.7872 5599.8110 10.9115 -89843.2135 2001.3393 0.0000 0.0000 0.0000 -76074.7253 0.0000 -76074.7253 -76074.7253 0.0000 -4511.5820 -4457.6589 329585.6008 -4511.5820 -4457.6589 LINE MINIMIZER BRACKET: DX 0.00069807 0.00139614 DU -0.392142 11.1583 DUDX -3523.03 2205.76 13751.3 PRESSURE: 1705 -4614.98 -98.5143 -138.662 -98.5143 -4618.93 16.2411 -138.662 16.2411 -4249.32 GPRESSURE: 1705 -4584.8 -99.9164 -136.055 -103.998 -4590.76 13.2158 -136.249 13.6704 -4217.67 ENERGY: 1705 2556.0985 3591.7360 5600.2640 10.3992 -89845.1721 2000.4638 0.0000 0.0000 0.0000 -76086.2106 0.0000 -76086.2106 -76086.2106 0.0000 -4494.4104 -4464.4090 329585.6008 -4494.4104 -4464.4090 LINE MINIMIZER BRACKET: DX 0.000419882 0.000278187 DU -0.719202 0.32706 DUDX -3523.03 -80.3307 2205.76 PRESSURE: 1706 -4615.2 -98.3248 -138.818 -98.3248 -4619.2 15.9977 -138.818 15.9977 -4249.32 GPRESSURE: 1706 -4584.83 -99.7347 -136.112 -103.901 -4590.73 13.0437 -136.364 13.5068 -4217.25 ENERGY: 1706 2556.1760 3591.6262 5600.2541 10.4049 -89845.1229 2000.4654 0.0000 0.0000 0.0000 -76086.1962 0.0000 -76086.1962 -76086.1962 0.0000 -4494.5727 -4464.2719 329585.6008 -4494.5727 -4464.2719 LINE MINIMIZER BRACKET: DX 0.000419882 2.78187e-05 DU -0.719202 0.0144128 DUDX -3523.03 -80.3307 148.061 PRESSURE: 1707 -4615.01 -98.4988 -138.68 -98.4988 -4618.96 16.2193 -138.68 16.2193 -4249.33 GPRESSURE: 1707 -4584.8 -99.9013 -136.063 -103.992 -4590.76 13.201 -136.263 13.6568 -4217.64 ENERGY: 1707 2556.1061 3591.7249 5600.2630 10.3998 -89845.1720 2000.4639 0.0000 0.0000 0.0000 -76086.2143 0.0000 -76086.2143 -76086.2143 0.0000 -4494.4322 -4464.4013 329585.6008 -4494.4322 -4464.4013 LINE MINIMIZER BRACKET: DX 2.78187e-06 2.50369e-05 DU -0.00365768 0.0180704 DUDX -80.3307 -57.5193 148.061 PRESSURE: 1708 -4615.03 -98.4799 -138.699 -98.4799 -4618.99 16.2002 -138.699 16.2002 -4249.33 GPRESSURE: 1708 -4584.81 -99.883 -136.073 -103.981 -4590.77 13.188 -136.279 13.6447 -4217.59 ENERGY: 1708 2556.1129 3591.7150 5600.2622 10.4003 -89845.1678 2000.4641 0.0000 0.0000 0.0000 -76086.2134 0.0000 -76086.2134 -76086.2134 0.0000 -4494.4468 -4464.3890 329585.6008 -4494.4468 -4464.3890 LINE MINIMIZER BRACKET: DX 2.78187e-06 2.50369e-06 DU -0.00365768 0.000906827 DUDX -80.3307 -57.5193 -36.957 PRESSURE: 1709 -4615.01 -98.4988 -138.68 -98.4988 -4618.96 16.2193 -138.68 16.2193 -4249.33 GPRESSURE: 1709 -4584.8 -99.9013 -136.063 -103.992 -4590.76 13.201 -136.263 13.6568 -4217.64 ENERGY: 1709 2556.1061 3591.7249 5600.2630 10.3998 -89845.1720 2000.4639 0.0000 0.0000 0.0000 -76086.2143 0.0000 -76086.2143 -76086.2143 0.0000 -4494.4322 -4464.4013 329585.6008 -4494.4322 -4464.4013 LINE MINIMIZER REDUCING GRADIENT FROM 9811.11 TO 9.81111 PRESSURE: 1710 -4611.79 -104.265 -141.771 -104.265 -4614.42 13.2835 -141.771 13.2835 -4248.58 GPRESSURE: 1710 -4589.44 -106.148 -137.748 -110.689 -4589.42 15.8961 -137.964 17.7345 -4218.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 2552.9551 3590.5136 5599.9486 10.4442 -89845.0782 2000.5388 0.0000 0.0000 0.0000 -76090.6779 0.0000 -76090.6779 -76090.6779 0.0000 -4491.5966 -4465.8668 329585.6008 -4491.5966 -4465.8668 PRESSURE: 1711 -4610.95 -110.069 -145.01 -110.069 -4612.28 10.2136 -145.01 10.2136 -4250.29 GPRESSURE: 1711 -4594.23 -112.442 -139.524 -117.439 -4588.16 18.5338 -139.745 21.7625 -4220.15 ENERGY: 1711 2552.8600 3590.2179 5599.6837 10.5294 -89845.0569 2000.8894 0.0000 0.0000 0.0000 -76090.8763 0.0000 -76090.8763 -76090.8763 0.0000 -4491.1753 -4467.5138 329585.6008 -4491.1753 -4467.5138 PRESSURE: 1712 -4616.46 -121.939 -151.592 -121.939 -4615.57 3.56566 -151.592 3.56566 -4260.96 GPRESSURE: 1712 -4604.31 -125.339 -143.012 -131.237 -4586.32 23.5145 -143.241 29.5137 -4223.61 ENERGY: 1712 2561.8570 3592.3701 5599.3016 10.8224 -89845.3604 2002.4804 0.0000 0.0000 0.0000 -76078.5289 0.0000 -76078.5289 -76078.5289 0.0000 -4497.6640 -4471.4155 329585.6008 -4497.6640 -4471.4155 LINE MINIMIZER BRACKET: DX 0.000671662 0.00134332 DU -0.198418 12.3475 DUDX -3519.15 2794.07 15510.2 PRESSURE: 1713 -4611.1 -107.466 -143.528 -107.466 -4612.93 11.6107 -143.528 11.6107 -4249.2 GPRESSURE: 1713 -4592.11 -109.612 -138.713 -114.406 -4588.69 17.3435 -138.93 19.9413 -4219.47 ENERGY: 1713 2552.5243 3590.2383 5599.7973 10.4858 -89845.0629 2000.6958 0.0000 0.0000 0.0000 -76091.3213 0.0000 -76091.3213 -76091.3213 0.0000 -4491.0740 -4466.7546 329585.6008 -4491.0740 -4466.7546 LINE MINIMIZER BRACKET: DX 0.000367943 0.000303719 DU -0.643425 0.445006 DUDX -3519.15 -63.4774 2794.07 PRESSURE: 1714 -4611.05 -107.721 -143.704 -107.721 -4612.82 11.4848 -143.704 11.4848 -4249.28 GPRESSURE: 1714 -4592.31 -109.891 -138.822 -114.703 -4588.62 17.4759 -139.04 20.1368 -4219.52 ENERGY: 1714 2552.5298 3590.2278 5599.7855 10.4898 -89845.0519 2000.7125 0.0000 0.0000 0.0000 -76091.3065 0.0000 -76091.3065 -76091.3065 0.0000 -4491.0506 -4466.8178 329585.6008 -4491.0506 -4466.8178 LINE MINIMIZER BRACKET: DX 0.000367943 3.03719e-05 DU -0.643425 0.0148507 DUDX -3519.15 -63.4774 222.021 PRESSURE: 1715 -4611.09 -107.491 -143.544 -107.491 -4612.92 11.5998 -143.544 11.5998 -4249.21 GPRESSURE: 1715 -4592.13 -109.639 -138.722 -114.435 -4588.68 17.3585 -138.94 19.9623 -4219.47 ENERGY: 1715 2552.5246 3590.2372 5599.7962 10.4862 -89845.0611 2000.6974 0.0000 0.0000 0.0000 -76091.3195 0.0000 -76091.3195 -76091.3195 0.0000 -4491.0706 -4466.7600 329585.6008 -4491.0706 -4466.7600 LINE MINIMIZER BRACKET: DX 0.000367943 3.03719e-06 DU -0.643425 0.0018054 DUDX -3519.15 -63.4774 -34.9284 PRESSURE: 1716 -4611.1 -107.466 -143.528 -107.466 -4612.93 11.6107 -143.528 11.6107 -4249.2 GPRESSURE: 1716 -4592.11 -109.611 -138.713 -114.406 -4588.69 17.3434 -138.93 19.9413 -4219.47 ENERGY: 1716 2552.5243 3590.2383 5599.7973 10.4858 -89845.0629 2000.6958 0.0000 0.0000 0.0000 -76091.3213 0.0000 -76091.3213 -76091.3213 0.0000 -4491.0740 -4466.7546 329585.6008 -4491.0740 -4466.7546 LINE MINIMIZER REDUCING GRADIENT FROM 9531.39 TO 9.53139 PRESSURE: 1717 -4601.75 -108.783 -139.242 -108.783 -4611.92 10.6328 -139.242 10.6328 -4240.82 GPRESSURE: 1717 -4587.52 -110.981 -138.13 -114.614 -4592.12 15.8574 -137.093 20.0764 -4220.24 ENERGY: 1717 2552.1891 3592.3533 5599.5688 10.4402 -89851.2415 2000.8589 0.0000 0.0000 0.0000 -76095.8312 0.0000 -76095.8312 -76095.8312 0.0000 -4484.8302 -4466.6265 329585.6008 -4484.8302 -4466.6265 PRESSURE: 1718 -4594.94 -110.238 -135.038 -110.238 -4613.39 9.52392 -135.038 9.52392 -4234.69 GPRESSURE: 1718 -4583.3 -112.511 -137.591 -114.977 -4595.79 14.3144 -135.291 20.1461 -4221.15 ENERGY: 1718 2554.4412 3595.3613 5599.3869 10.4410 -89857.6006 2001.2972 0.0000 0.0000 0.0000 -76096.6731 0.0000 -76096.6731 -76096.6731 0.0000 -4481.0055 -4466.7462 329585.6008 -4481.0055 -4466.7462 PRESSURE: 1719 -4588.16 -113.212 -126.996 -113.212 -4623.33 6.98446 -126.996 6.98446 -4228.91 GPRESSURE: 1719 -4575.25 -115.699 -136.773 -115.841 -4603.34 11.1236 -131.941 20.1582 -4223.12 ENERGY: 1719 2566.7248 3604.0562 5599.1615 10.5807 -89870.4970 2003.0568 0.0000 0.0000 0.0000 -76086.9171 0.0000 -76086.9171 -76086.9171 0.0000 -4480.1300 -4467.2355 329585.6008 -4480.1300 -4467.2355 LINE MINIMIZER BRACKET: DX 0.000673211 0.00134642 DU -0.841926 9.75603 DUDX -3979.28 1592.34 12819.6 PRESSURE: 1720 -4596.7 -109.845 -136.193 -109.845 -4612.68 9.83713 -136.193 9.83713 -4236.18 GPRESSURE: 1720 -4584.56 -112.095 -137.728 -114.891 -4594.69 14.7404 -135.775 20.1233 -4220.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 2553.5495 3594.4289 5599.4332 10.4361 -89855.8183 2001.1459 0.0000 0.0000 0.0000 -76096.8248 0.0000 -76096.8248 -76096.8248 0.0000 -4481.8530 -4466.7095 329585.6008 -4481.8530 -4466.7095 LINE MINIMIZER BRACKET: DX 0.000484678 0.000188533 DU -0.993579 0.151653 DUDX -3979.28 29.8475 1592.34 PRESSURE: 1721 -4597.14 -109.744 -136.491 -109.744 -4612.56 9.92524 -136.491 9.92524 -4236.59 GPRESSURE: 1721 -4584.84 -111.987 -137.764 -114.867 -4594.44 14.8583 -135.902 20.1262 -4220.81 ENERGY: 1721 2553.3531 3594.2005 5599.4457 10.4354 -89855.3583 2001.1106 0.0000 0.0000 0.0000 -76096.8130 0.0000 -76096.8130 -76096.8130 0.0000 -4482.0966 -4466.6971 329585.6008 -4482.0966 -4466.6971 LINE MINIMIZER BRACKET: DX 4.84678e-05 0.000188533 DU -0.011799 0.151653 DUDX -371.523 29.8475 1592.34 PRESSURE: 1722 -4596.74 -109.837 -136.228 -109.837 -4612.65 9.8395 -136.228 9.8395 -4236.21 GPRESSURE: 1722 -4584.59 -112.087 -137.737 -114.891 -4594.65 14.7454 -135.793 20.1172 -4220.86 ENERGY: 1722 2553.5292 3594.4058 5599.4344 10.4360 -89855.7644 2001.1423 0.0000 0.0000 0.0000 -76096.8166 0.0000 -76096.8166 -76096.8166 0.0000 -4481.8676 -4466.6991 329585.6008 -4481.8676 -4466.6991 LINE MINIMIZER BRACKET: DX 4.84678e-06 0.000188533 DU -0.00816723 0.151653 DUDX -10.2832 29.8475 1592.34 PRESSURE: 1723 -4596.71 -109.844 -136.196 -109.844 -4612.67 9.83893 -136.196 9.83893 -4236.18 GPRESSURE: 1723 -4584.56 -112.094 -137.728 -114.891 -4594.68 14.7425 -135.776 20.1242 -4220.88 ENERGY: 1723 2553.5475 3594.4266 5599.4333 10.4361 -89855.8123 2001.1456 0.0000 0.0000 0.0000 -76096.8233 0.0000 -76096.8233 -76096.8233 0.0000 -4481.8537 -4466.7079 329585.6008 -4481.8537 -4466.7079 LINE MINIMIZER BRACKET: DX 4.84678e-07 0.000188533 DU -0.0014429 0.151653 DUDX 25.8358 29.8475 1592.34 PRESSURE: 1724 -4596.7 -109.845 -136.193 -109.845 -4612.68 9.83713 -136.193 9.83713 -4236.18 GPRESSURE: 1724 -4584.56 -112.095 -137.728 -114.891 -4594.69 14.7404 -135.775 20.1233 -4220.88 ENERGY: 1724 2553.5495 3594.4289 5599.4332 10.4361 -89855.8183 2001.1459 0.0000 0.0000 0.0000 -76096.8248 0.0000 -76096.8248 -76096.8248 0.0000 -4481.8530 -4466.7095 329585.6008 -4481.8530 -4466.7095 LINE MINIMIZER REDUCING GRADIENT FROM 8569.65 TO 8.56965 PRESSURE: 1725 -4594.8 -111.307 -135.707 -111.307 -4608.82 9.71949 -135.707 9.71949 -4238.16 GPRESSURE: 1725 -4586.82 -111.638 -139.593 -115.062 -4596.05 11.2252 -137.02 16.7279 -4224.33 ENERGY: 1725 2552.6428 3600.4907 5599.3479 10.4021 -89864.8733 2001.0933 0.0000 0.0000 0.0000 -76100.8965 0.0000 -76100.8965 -76100.8965 0.0000 -4480.5911 -4469.0657 329585.6008 -4480.5911 -4469.0657 PRESSURE: 1726 -4595.18 -112.736 -135.216 -112.736 -4607.23 9.5609 -135.216 9.5609 -4242.29 GPRESSURE: 1726 -4589.38 -111.164 -141.42 -115.224 -4597.66 7.72179 -138.226 13.3467 -4228.05 ENERGY: 1726 2554.2752 3607.4210 5599.3052 10.4144 -89874.1202 2001.2999 0.0000 0.0000 0.0000 -76101.4046 0.0000 -76101.4046 -76101.4046 0.0000 -4481.5691 -4471.6970 329585.6008 -4481.5691 -4471.6970 PRESSURE: 1727 -4602.27 -115.371 -134.499 -115.371 -4610.58 8.93654 -134.499 8.93654 -4256.5 GPRESSURE: 1727 -4594.94 -110.081 -145.229 -115.39 -4601.35 0.552993 -140.81 6.4175 -4235.71 ENERGY: 1727 2565.1607 3623.8926 5599.3486 10.5780 -89892.8387 2002.5380 0.0000 0.0000 0.0000 -76091.3208 0.0000 -76091.3208 -76091.3208 0.0000 -4489.7836 -4477.3315 329585.6008 -4489.7836 -4477.3315 LINE MINIMIZER BRACKET: DX 0.000695813 0.00139163 DU -0.508044 10.0838 DUDX -3330.15 1923.71 12499 PRESSURE: 1728 -4594.79 -112.177 -135.373 -112.177 -4607.58 9.61312 -135.373 9.61312 -4240.57 GPRESSURE: 1728 -4588.42 -111.289 -140.742 -115.124 -4597.08 8.98302 -137.771 14.5615 -4226.7 ENERGY: 1728 2553.3902 3604.8087 5599.3157 10.4046 -89870.7661 2001.1944 0.0000 0.0000 0.0000 -76101.6524 0.0000 -76101.6524 -76101.6524 0.0000 -4480.9794 -4470.7354 329585.6008 -4480.9794 -4470.7354 LINE MINIMIZER BRACKET: DX 0.000443624 0.000252188 DU -0.755902 0.247858 DUDX -3330.15 16.911 1923.71 PRESSURE: 1729 -4594.72 -112.09 -135.41 -112.09 -4607.67 9.63481 -135.41 9.63481 -4240.29 GPRESSURE: 1729 -4588.23 -111.323 -140.633 -115.117 -4596.99 9.21819 -137.701 14.7874 -4226.45 ENERGY: 1729 2553.2690 3604.3610 5599.3182 10.4035 -89870.1677 2001.1795 0.0000 0.0000 0.0000 -76101.6365 0.0000 -76101.6365 -76101.6365 0.0000 -4480.8932 -4470.5570 329585.6008 -4480.8932 -4470.5570 LINE MINIMIZER BRACKET: DX 4.43624e-05 0.000252188 DU -0.0158875 0.247858 DUDX -318.244 16.911 1923.71 PRESSURE: 1730 -4594.78 -112.167 -135.374 -112.167 -4607.58 9.61826 -135.374 9.61826 -4240.55 GPRESSURE: 1730 -4588.4 -111.291 -140.729 -115.122 -4597.07 9.00927 -137.762 14.5872 -4226.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 2553.3776 3604.7638 5599.3160 10.4045 -89870.7051 2001.1929 0.0000 0.0000 0.0000 -76101.6504 0.0000 -76101.6504 -76101.6504 0.0000 -4480.9691 -4470.7163 329585.6008 -4480.9691 -4470.7163 LINE MINIMIZER BRACKET: DX 4.43624e-06 0.000252188 DU -0.00204699 0.247858 DUDX -16.6018 16.911 1923.71 PRESSURE: 1731 -4594.78 -112.174 -135.374 -112.174 -4607.58 9.61335 -135.374 9.61335 -4240.57 GPRESSURE: 1731 -4588.42 -111.287 -140.741 -115.122 -4597.08 8.98536 -137.77 14.5638 -4226.7 ENERGY: 1731 2553.3889 3604.8042 5599.3158 10.4046 -89870.7590 2001.1943 0.0000 0.0000 0.0000 -76101.6513 0.0000 -76101.6513 -76101.6513 0.0000 -4480.9773 -4470.7324 329585.6008 -4480.9773 -4470.7324 LINE MINIMIZER BRACKET: DX 4.43624e-07 0.000252188 DU -0.00117391 0.247858 DUDX 13.5672 16.911 1923.71 PRESSURE: 1732 -4594.79 -112.177 -135.373 -112.177 -4607.58 9.61312 -135.373 9.61312 -4240.57 GPRESSURE: 1732 -4588.42 -111.289 -140.742 -115.124 -4597.08 8.98301 -137.771 14.5615 -4226.7 ENERGY: 1732 2553.3902 3604.8087 5599.3157 10.4046 -89870.7661 2001.1944 0.0000 0.0000 0.0000 -76101.6524 0.0000 -76101.6524 -76101.6524 0.0000 -4480.9794 -4470.7354 329585.6008 -4480.9794 -4470.7354 LINE MINIMIZER REDUCING GRADIENT FROM 8883.54 TO 8.88354 PRESSURE: 1733 -4581.56 -112.882 -138.207 -112.882 -4592.55 8.06822 -138.207 8.06822 -4226.18 GPRESSURE: 1733 -4588.31 -110.428 -140.973 -114.613 -4593.36 6.68421 -138.337 12.9275 -4220.13 ENERGY: 1733 2549.1529 3609.7109 5599.1560 10.3798 -89875.3055 2001.2918 0.0000 0.0000 0.0000 -76105.6142 0.0000 -76105.6142 -76105.6142 0.0000 -4466.7654 -4467.2672 329585.6008 -4466.7654 -4467.2672 PRESSURE: 1734 -4570.49 -113.537 -141.034 -113.537 -4579.79 6.47081 -141.034 6.47081 -4214.02 GPRESSURE: 1734 -4588.37 -109.545 -141.163 -114.081 -4589.83 4.36907 -138.865 11.2704 -4213.84 ENERGY: 1734 2547.8267 3615.5084 5599.0465 10.3963 -89879.9291 2001.6442 0.0000 0.0000 0.0000 -76105.5069 0.0000 -76105.5069 -76105.5069 0.0000 -4454.7675 -4464.0125 329585.6008 -4454.7675 -4464.0125 LINE MINIMIZER BRACKET: DX 0.000672784 0.000672784 DU -3.96175 0.107301 DUDX -8883.54 -2879.05 3140.91 PRESSURE: 1735 -4576.06 -113.192 -139.573 -113.192 -4586.21 7.35071 -139.573 7.35071 -4220.13 GPRESSURE: 1735 -4588.33 -110.006 -141.095 -114.358 -4591.65 5.62527 -138.616 12.1773 -4217.1 ENERGY: 1735 2548.1617 3612.3459 5599.0978 10.3825 -89877.4788 2001.4262 0.0000 0.0000 0.0000 -76106.0648 0.0000 -76106.0648 -76106.0648 0.0000 -4460.7981 -4465.6928 329585.6008 -4460.7981 -4465.6928 LINE MINIMIZER BRACKET: DX 0.000318735 0.000354049 DU -0.450575 0.557877 DUDX -2879.05 -29.5764 3140.91 PRESSURE: 1736 -4575.45 -113.244 -139.717 -113.244 -4585.54 7.25641 -139.717 7.25641 -4219.47 GPRESSURE: 1736 -4588.31 -109.976 -141.099 -114.348 -4591.47 5.49214 -138.637 12.0816 -4216.76 ENERGY: 1736 2548.0919 3612.6510 5599.0921 10.3834 -89877.7112 2001.4447 0.0000 0.0000 0.0000 -76106.0482 0.0000 -76106.0482 -76106.0482 0.0000 -4460.1540 -4465.5087 329585.6008 -4460.1540 -4465.5087 LINE MINIMIZER BRACKET: DX 0.000318735 3.54049e-05 DU -0.450575 0.0165765 DUDX -2879.05 -29.5764 287.232 PRESSURE: 1737 -4575.99 -113.201 -139.59 -113.201 -4586.14 7.34443 -139.59 7.34443 -4220.05 GPRESSURE: 1737 -4588.31 -110.007 -141.098 -114.36 -4591.63 5.61482 -138.621 12.1711 -4217.06 ENERGY: 1737 2548.1543 3612.3763 5599.0973 10.3826 -89877.4959 2001.4280 0.0000 0.0000 0.0000 -76106.0575 0.0000 -76106.0575 -76106.0575 0.0000 -4460.7263 -4465.6672 329585.6008 -4460.7263 -4465.6672 LINE MINIMIZER BRACKET: DX 0.000318735 3.54049e-06 DU -0.450575 0.00726914 DUDX -2879.05 -29.5764 2.13354 LINE MINIMIZER REDUCING GRADIENT FROM 9601.31 TO 9.60131 PRESSURE: 1738 -4570.04 -114.263 -139.832 -114.263 -4579.75 7.40612 -139.832 7.40612 -4213.18 GPRESSURE: 1738 -4588.57 -111.36 -140.439 -114.998 -4591.2 6.20999 -138.341 13.2864 -4218.43 ENERGY: 1738 2545.5250 3613.4442 5598.9599 10.3270 -89878.5795 2001.5887 0.0000 0.0000 0.0000 -76108.7347 0.0000 -76108.7347 -76108.7347 0.0000 -4454.3231 -4466.0661 329585.6008 -4454.3231 -4466.0661 PRESSURE: 1739 -4564.77 -115.328 -140.097 -115.328 -4573.85 7.46687 -140.097 7.46687 -4206.75 GPRESSURE: 1739 -4588.96 -112.725 -139.792 -115.643 -4590.7 6.82241 -138.066 14.4199 -4219.72 ENERGY: 1739 2543.4392 3614.7325 5598.8339 10.2808 -89879.6631 2001.8179 0.0000 0.0000 0.0000 -76110.5587 0.0000 -76110.5587 -76110.5587 0.0000 -4448.4584 -4466.4610 329585.6008 -4448.4584 -4466.4610 PRESSURE: 1740 -4555.89 -117.479 -140.749 -117.479 -4563.79 7.55655 -140.749 7.55655 -4195.43 GPRESSURE: 1740 -4589.79 -115.491 -138.569 -116.955 -4589.72 8.05263 -137.585 16.7051 -4222.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 2540.8975 3617.9709 5598.6166 10.2161 -89881.8616 2002.4905 0.0000 0.0000 0.0000 -76111.6700 0.0000 -76111.6700 -76111.6700 0.0000 -4438.3718 -4467.2638 329585.6008 -4438.3718 -4467.2638 PRESSURE: 1741 -4544.83 -121.933 -142.32 -121.933 -4550.94 7.34388 -142.32 7.34388 -4179.82 GPRESSURE: 1741 -4591.68 -121.227 -136.219 -119.762 -4588.2 10.2769 -136.714 21.0775 -4228.08 ENERGY: 1741 2542.3396 3627.0968 5598.3212 10.1970 -89886.8019 2004.7603 0.0000 0.0000 0.0000 -76104.0870 0.0000 -76104.0870 -76104.0870 0.0000 -4425.1937 -4469.3214 329585.6008 -4425.1937 -4469.3214 LINE MINIMIZER BRACKET: DX 0.000640358 0.00128072 DU -1.1113 7.58303 DUDX -4460.67 704.277 11138.6 PRESSURE: 1742 -4556.99 -117.152 -140.659 -117.152 -4565.12 7.50939 -140.659 7.50939 -4196.9 GPRESSURE: 1742 -4589.63 -115.073 -138.754 -116.746 -4589.88 7.83691 -137.661 16.3361 -4221.88 ENERGY: 1742 2541.1301 3617.4490 5598.6451 10.2231 -89881.5258 2002.3753 0.0000 0.0000 0.0000 -76111.7032 0.0000 -76111.7032 -76111.7032 0.0000 -4439.6742 -4467.1302 329585.6008 -4439.6742 -4467.1302 LINE MINIMIZER BRACKET: DX 0.000547931 9.24267e-05 DU -1.14442 0.0331227 DUDX -4460.67 -42.9235 704.277 PRESSURE: 1743 -4556.88 -117.185 -140.658 -117.185 -4564.99 7.51839 -140.658 7.51839 -4196.76 GPRESSURE: 1743 -4589.64 -115.116 -138.725 -116.767 -4589.87 7.8628 -137.644 16.3775 -4221.93 ENERGY: 1743 2541.1048 3617.5003 5598.6422 10.2224 -89881.5615 2002.3866 0.0000 0.0000 0.0000 -76111.7051 0.0000 -76111.7051 -76111.7051 0.0000 -4439.5444 -4467.1461 329585.6008 -4439.5444 -4467.1461 LINE MINIMIZER BRACKET: DX 9.24267e-06 8.31841e-05 DU -0.00197936 0.0351021 DUDX -42.9235 31.8652 704.277 PRESSURE: 1744 -4556.89 -117.183 -140.658 -117.183 -4565.01 7.51612 -140.658 7.51612 -4196.78 GPRESSURE: 1744 -4589.64 -115.114 -138.728 -116.767 -4589.88 7.85887 -137.646 16.3721 -4221.92 ENERGY: 1744 2541.1073 3617.4952 5598.6425 10.2225 -89881.5598 2002.3854 0.0000 0.0000 0.0000 -76111.7069 0.0000 -76111.7069 -76111.7069 0.0000 -4439.5596 -4467.1468 329585.6008 -4439.5596 -4467.1468 LINE MINIMIZER BRACKET: DX 8.31841e-06 9.24267e-07 DU -0.00370732 0.00172796 DUDX -42.9235 24.346 31.8652 PRESSURE: 1745 -4556.9 -117.18 -140.658 -117.18 -4565.02 7.51664 -140.658 7.51664 -4196.79 GPRESSURE: 1745 -4589.63 -115.109 -138.731 -116.764 -4589.88 7.85786 -137.647 16.3698 -4221.92 ENERGY: 1745 2541.1096 3617.4906 5598.6428 10.2225 -89881.5550 2002.3844 0.0000 0.0000 0.0000 -76111.7051 0.0000 -76111.7051 -76111.7051 0.0000 -4439.5694 -4467.1435 329585.6008 -4439.5694 -4467.1435 LINE MINIMIZER BRACKET: DX 8.31841e-07 9.24267e-07 DU -0.00173561 0.00172796 DUDX 17.6434 24.346 31.8652 PRESSURE: 1746 -4556.89 -117.183 -140.658 -117.183 -4565.01 7.51612 -140.658 7.51612 -4196.78 GPRESSURE: 1746 -4589.64 -115.114 -138.728 -116.767 -4589.88 7.85886 -137.646 16.3721 -4221.92 ENERGY: 1746 2541.1073 3617.4952 5598.6425 10.2225 -89881.5598 2002.3854 0.0000 0.0000 0.0000 -76111.7068 0.0000 -76111.7068 -76111.7068 0.0000 -4439.5596 -4467.1468 329585.6008 -4439.5596 -4467.1468 LINE MINIMIZER REDUCING GRADIENT FROM 8134.64 TO 8.13464 PRESSURE: 1747 -4565.89 -112.519 -137.882 -112.519 -4569.82 4.99759 -137.882 4.99759 -4204.07 GPRESSURE: 1747 -4589.52 -111.27 -138.329 -112.23 -4588.92 5.05837 -136.349 12.5608 -4224.12 ENERGY: 1747 2542.4112 3617.6080 5598.3797 10.1731 -89886.9197 2002.5503 0.0000 0.0000 0.0000 -76115.7973 0.0000 -76115.7973 -76115.7973 0.0000 -4446.5954 -4467.5188 329585.6008 -4446.5954 -4467.5188 PRESSURE: 1748 -4577.01 -107.936 -135.313 -107.936 -4576.62 2.31065 -135.313 2.31065 -4213.22 GPRESSURE: 1748 -4589.69 -107.534 -138.089 -107.794 -4587.99 2.17387 -135.202 8.66262 -4226.34 ENERGY: 1748 2545.8024 3618.3525 5598.1575 10.1672 -89892.4306 2002.9782 0.0000 0.0000 0.0000 -76116.9728 0.0000 -76116.9728 -76116.9728 0.0000 -4455.6170 -4468.0061 329585.6008 -4455.6170 -4468.0061 PRESSURE: 1749 -4605.04 -99.0264 -130.487 -99.0264 -4596.25 -3.14642 -130.487 -3.14642 -4236.59 GPRESSURE: 1749 -4590.32 -100.434 -137.749 -99.2545 -4586.27 -3.43237 -133.019 1.02685 -4230.38 ENERGY: 1749 2558.8681 3621.7379 5597.8335 10.2850 -89903.6862 2004.6935 0.0000 0.0000 0.0000 -76110.2683 0.0000 -76110.2683 -76110.2683 0.0000 -4479.2904 -4468.9909 329585.6008 -4479.2904 -4468.9909 LINE MINIMIZER BRACKET: DX 0.000686436 0.00137287 DU -1.1754 6.70445 DUDX -3845.48 469.474 9203.57 PRESSURE: 1750 -4575.71 -108.44 -135.579 -108.44 -4575.81 2.5894 -135.579 2.5894 -4212.15 GPRESSURE: 1750 -4589.65 -107.946 -138.109 -108.282 -4588.11 2.47011 -135.32 9.06757 -4226.1 TIMING: 1750 CPU: 17.8906, 0.00962492/step Wall: 17.8906, 0.00962492/step, 0.00601557 hours remaining, 3622.230469 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 2545.3373 3618.2421 5598.1795 10.1658 -89891.8364 2002.9190 0.0000 0.0000 0.0000 -76116.9929 0.0000 -76116.9929 -76116.9929 0.0000 -4454.5585 -4467.9546 329585.6008 -4454.5585 -4467.9546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750 LINE MINIMIZER BRACKET: DX 0.000612583 7.38527e-05 DU -1.19551 0.0201072 DUDX -3845.48 3.94505 469.474 LINE MINIMIZER REDUCING GRADIENT FROM 8463.49 TO 8.46349 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 0.004 seconds, 3622.230 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1751 -4591.26 -114.042 -133.179 -114.042 -4589.05 4.88431 -133.179 4.88431 -4223.58 GPRESSURE: 1751 -4592.61 -113.595 -137.243 -113.599 -4592.3 4.48209 -133.03 9.80628 -4225.9 ENERGY: 1751 2548.0829 3614.6793 5597.9926 10.2375 -89895.7149 2003.6838 0.0000 0.0000 0.0000 -76121.0388 0.0000 -76121.0388 -76121.0388 0.0000 -4467.9622 -4470.2691 329585.6008 -4467.9622 -4470.2691 PRESSURE: 1752 -4608.95 -119.712 -130.81 -119.712 -4604.51 7.12039 -130.81 7.12039 -4236.9 GPRESSURE: 1752 -4595.86 -119.382 -136.358 -119.053 -4596.77 6.49333 -130.712 10.5411 -4225.77 ENERGY: 1752 2552.8786 3611.8166 5597.8593 10.3622 -89899.8045 2004.7175 0.0000 0.0000 0.0000 -76122.1701 0.0000 -76122.1701 -76122.1701 0.0000 -4483.4560 -4472.7976 329585.6008 -4483.4560 -4472.7976 PRESSURE: 1753 -4650.71 -130.964 -126.19 -130.964 -4641.02 11.2927 -126.19 11.2927 -4268.55 GPRESSURE: 1753 -4603.15 -131.071 -134.547 -130.043 -4605.44 10.3864 -125.993 11.8646 -4225.02 ENERGY: 1753 2568.6394 3608.1953 5597.7528 10.7678 -89908.1579 2007.6794 0.0000 0.0000 0.0000 -76115.1233 0.0000 -76115.1233 -76115.1233 0.0000 -4520.0907 -4477.8690 329585.6008 -4520.0907 -4477.8690 LINE MINIMIZER BRACKET: DX 0.00066202 0.00132404 DU -1.13139 7.04687 DUDX -3943.13 608.693 9837.56 PRESSURE: 1754 -4606.53 -118.966 -131.118 -118.966 -4602.36 6.79829 -131.118 6.79829 -4235.05 GPRESSURE: 1754 -4595.44 -118.619 -136.476 -118.332 -4596.18 6.19723 -131.016 10.4151 -4225.78 ENERGY: 1754 2552.1318 3612.1526 5597.8738 10.3428 -89899.2647 2004.5657 0.0000 0.0000 0.0000 -76122.1980 0.0000 -76122.1980 -76122.1980 0.0000 -4481.3139 -4472.4668 329585.6008 -4481.3139 -4472.4668 LINE MINIMIZER BRACKET: DX 0.000575087 8.69332e-05 DU -1.15924 0.0278557 DUDX -3943.13 8.91605 608.693 PRESSURE: 1755 -4604.92 -118.5 -131.313 -118.5 -4600.94 6.60683 -131.313 6.60683 -4233.83 GPRESSURE: 1755 -4595.14 -118.141 -136.543 -117.881 -4595.76 6.02176 -131.21 10.3503 -4225.79 ENERGY: 1755 2551.6573 3612.3815 5597.8839 10.3305 -89898.8917 2004.4680 0.0000 0.0000 0.0000 -76122.1706 0.0000 -76122.1706 -76122.1706 0.0000 -4479.8953 -4472.2281 329585.6008 -4479.8953 -4472.2281 LINE MINIMIZER BRACKET: DX 5.75087e-05 8.69332e-05 DU -0.0274241 0.0278557 DUDX -387.441 8.91605 608.693 PRESSURE: 1756 -4606.38 -118.917 -131.137 -118.917 -4602.22 6.7786 -131.137 6.7786 -4234.92 GPRESSURE: 1756 -4595.42 -118.568 -136.483 -118.284 -4596.13 6.17864 -131.035 10.4073 -4225.78 ENERGY: 1756 2552.0837 3612.1752 5597.8748 10.3416 -89899.2281 2004.5558 0.0000 0.0000 0.0000 -76122.1970 0.0000 -76122.1970 -76122.1970 0.0000 -4481.1722 -4472.4437 329585.6008 -4481.1722 -4472.4437 LINE MINIMIZER BRACKET: DX 5.75087e-06 8.69332e-05 DU -0.0010155 0.0278557 DUDX -30.7214 8.91605 608.693 PRESSURE: 1757 -4606.52 -118.962 -131.12 -118.962 -4602.35 6.79639 -131.12 6.79639 -4235.03 GPRESSURE: 1757 -4595.44 -118.614 -136.476 -118.327 -4596.17 6.19554 -131.018 10.4145 -4225.78 ENERGY: 1757 2552.1270 3612.1548 5597.8739 10.3427 -89899.2612 2004.5647 0.0000 0.0000 0.0000 -76122.1980 0.0000 -76122.1980 -76122.1980 0.0000 -4481.2998 -4472.4646 329585.6008 -4481.2998 -4472.4646 LINE MINIMIZER BRACKET: DX 5.17579e-06 5.75087e-07 DU -0.00104922 3.37274e-05 DUDX -30.7214 4.95055 8.91605 LINE MINIMIZER REDUCING GRADIENT FROM 9449.08 TO 9.44908 PRESSURE: 1758 -4609.63 -113.855 -127.222 -113.855 -4604.01 4.69696 -127.222 4.69696 -4236.83 GPRESSURE: 1758 -4596.06 -114.649 -133.381 -113.398 -4597.17 4.6743 -127.794 7.34216 -4228.54 ENERGY: 1758 2552.0128 3606.0164 5597.6666 10.3384 -89897.6800 2005.6345 0.0000 0.0000 0.0000 -76126.0114 0.0000 -76126.0114 -76126.0114 0.0000 -4483.4905 -4473.9245 329585.6008 -4483.4905 -4473.9245 PRESSURE: 1759 -4615.18 -108.792 -123.299 -108.792 -4607.9 2.56707 -123.299 2.56707 -4240.87 GPRESSURE: 1759 -4597.02 -110.776 -130.215 -108.535 -4598.16 3.17594 -124.475 4.30387 -4231.49 ENERGY: 1759 2554.7002 3600.7221 5597.4944 10.3533 -89896.2901 2007.0455 0.0000 0.0000 0.0000 -76125.9745 0.0000 -76125.9745 -76125.9745 0.0000 -4487.9812 -4475.5542 329585.6008 -4487.9812 -4475.5542 LINE MINIMIZER BRACKET: DX 0.000619925 0.000619925 DU -3.81334 0.0368478 DUDX -9449.08 -3188.14 3115.35 PRESSURE: 1760 -4612.09 -111.384 -125.253 -111.384 -4605.66 3.62907 -125.253 3.62907 -4238.57 GPRESSURE: 1760 -4596.53 -112.758 -131.789 -111.024 -4597.67 3.90868 -126.129 5.82324 -4230.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 2552.9816 3603.3122 5597.5777 10.3433 -89896.9995 2006.2829 0.0000 0.0000 0.0000 -76126.5018 0.0000 -76126.5018 -76126.5018 0.0000 -4485.4390 -4474.7354 329585.6008 -4485.4390 -4474.7354 LINE MINIMIZER BRACKET: DX 0.000304289 0.000315635 DU -0.490465 0.527313 DUDX -3188.14 -100.099 3115.35 PRESSURE: 1761 -4612.39 -111.127 -125.052 -111.127 -4605.9 3.52403 -125.052 3.52403 -4238.79 GPRESSURE: 1761 -4596.6 -112.56 -131.627 -110.777 -4597.76 3.83777 -125.959 5.67291 -4230.17 ENERGY: 1761 2553.1208 3603.0433 5597.5689 10.3441 -89896.9492 2006.3550 0.0000 0.0000 0.0000 -76126.5171 0.0000 -76126.5171 -76126.5171 0.0000 -4485.6934 -4474.8419 329585.6008 -4485.6934 -4474.8419 LINE MINIMIZER BRACKET: DX 3.15635e-05 0.000284072 DU -0.0153128 0.542626 DUDX -100.099 220.8 3115.35 PRESSURE: 1762 -4612.33 -111.164 -125.088 -111.164 -4605.87 3.54259 -125.088 3.54259 -4238.75 GPRESSURE: 1762 -4596.58 -112.588 -131.657 -110.813 -4597.76 3.85096 -125.99 5.69823 -4230.14 ENERGY: 1762 2553.0985 3603.0852 5597.5703 10.3440 -89896.9544 2006.3436 0.0000 0.0000 0.0000 -76126.5128 0.0000 -76126.5128 -76126.5128 0.0000 -4485.6502 -4474.8222 329585.6008 -4485.6502 -4474.8222 LINE MINIMIZER BRACKET: DX 4.93613e-06 0.000284072 DU -0.00435396 0.542626 DUDX 170.596 220.8 3115.35 PRESSURE: 1763 -4612.39 -111.127 -125.052 -111.127 -4605.9 3.52403 -125.052 3.52403 -4238.79 GPRESSURE: 1763 -4596.6 -112.56 -131.627 -110.777 -4597.76 3.83776 -125.959 5.67292 -4230.17 ENERGY: 1763 2553.1208 3603.0433 5597.5689 10.3441 -89896.9492 2006.3550 0.0000 0.0000 0.0000 -76126.5171 0.0000 -76126.5171 -76126.5171 0.0000 -4485.6934 -4474.8419 329585.6008 -4485.6934 -4474.8419 LINE MINIMIZER REDUCING GRADIENT FROM 7791.17 TO 7.79117 PRESSURE: 1764 -4608.17 -108.829 -123.551 -108.829 -4601.17 3.33956 -123.551 3.33956 -4234.49 GPRESSURE: 1764 -4594.67 -111.036 -130.09 -109.181 -4594.29 3.93538 -124.784 4.83356 -4227.31 ENERGY: 1764 2552.1965 3600.3600 5597.5000 10.2987 -89895.6208 2006.5943 0.0000 0.0000 0.0000 -76128.6712 0.0000 -76128.6712 -76128.6712 0.0000 -4481.2773 -4472.0869 329585.6008 -4481.2773 -4472.0869 PRESSURE: 1765 -4604.59 -106.573 -122.066 -106.573 -4597.08 3.17986 -122.066 3.17986 -4230.68 GPRESSURE: 1765 -4592.95 -109.569 -128.557 -107.647 -4590.98 4.06402 -123.603 4.02918 -4224.5 ENERGY: 1765 2551.7844 3597.8567 5597.4424 10.2686 -89894.4229 2006.9031 0.0000 0.0000 0.0000 -76130.1677 0.0000 -76130.1677 -76130.1677 0.0000 -4477.4499 -4469.4760 329585.6008 -4477.4499 -4469.4760 PRESSURE: 1766 -4598.84 -102.181 -119.043 -102.181 -4590.29 2.64953 -119.043 2.64953 -4224.39 GPRESSURE: 1766 -4589.6 -106.787 -125.387 -104.739 -4584.36 4.1383 -121.152 2.23612 -4218.94 ENERGY: 1766 2552.4961 3593.3905 5597.3611 10.2538 -89892.0966 2007.7375 0.0000 0.0000 0.0000 -76130.8576 0.0000 -76130.8576 -76130.8576 0.0000 -4471.1752 -4464.3004 329585.6008 -4471.1752 -4464.3004 PRESSURE: 1767 -4593.26 -93.3831 -113.247 -93.3831 -4582.15 1.81075 -113.247 1.81075 -4216.75 GPRESSURE: 1767 -4583.59 -101.386 -119.132 -99.0301 -4570.94 4.59108 -116.297 -1.03392 -4207.59 ENERGY: 1767 2560.0670 3586.6187 5597.3338 10.4044 -89887.6969 2010.3390 0.0000 0.0000 0.0000 -76122.9340 0.0000 -76122.9340 -76122.9340 0.0000 -4464.0524 -4454.0388 329585.6008 -4464.0524 -4454.0388 LINE MINIMIZER BRACKET: DX 0.00066799 0.00133598 DU -0.689925 7.92362 DUDX -3253.23 1305.58 10511.5 PRESSURE: 1768 -4600.22 -103.367 -119.868 -103.367 -4591.96 2.79271 -119.868 2.79271 -4225.94 GPRESSURE: 1768 -4590.48 -107.519 -126.259 -105.507 -4586.17 4.10816 -121.824 2.73008 -4220.45 ENERGY: 1768 2552.0914 3594.5648 5597.3792 10.2519 -89892.7041 2007.4748 0.0000 0.0000 0.0000 -76130.9420 0.0000 -76130.9420 -76130.9420 0.0000 -4472.7043 -4465.7015 329585.6008 -4472.7043 -4465.7015 LINE MINIMIZER BRACKET: DX 0.000481515 0.000186476 DU -0.774368 0.0844433 DUDX -3253.23 30.4478 1305.58 PRESSURE: 1769 -4600.6 -103.689 -120.095 -103.689 -4592.45 2.8218 -120.095 2.8218 -4226.33 GPRESSURE: 1769 -4590.71 -107.724 -126.497 -105.722 -4586.68 4.09333 -122.011 2.85003 -4220.82 ENERGY: 1769 2552.0128 3594.8772 5597.3845 10.2521 -89892.8664 2007.4107 0.0000 0.0000 0.0000 -76130.9290 0.0000 -76130.9290 -76130.9290 0.0000 -4473.1271 -4466.0689 329585.6008 -4473.1271 -4466.0689 LINE MINIMIZER BRACKET: DX 4.81515e-05 0.000186476 DU -0.0129998 0.0844433 DUDX -298.462 30.4478 1305.58 PRESSURE: 1770 -4600.25 -103.397 -119.891 -103.397 -4592.02 2.79983 -119.891 2.79983 -4225.98 GPRESSURE: 1770 -4590.5 -107.537 -126.283 -105.526 -4586.23 4.1107 -121.843 2.74683 -4220.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 2552.0831 3594.5959 5597.3797 10.2519 -89892.7234 2007.4683 0.0000 0.0000 0.0000 -76130.9445 0.0000 -76130.9445 -76130.9445 0.0000 -4472.7497 -4465.7417 329585.6008 -4472.7497 -4465.7417 LINE MINIMIZER BRACKET: DX 4.33363e-05 4.81515e-06 DU -0.0155124 0.00251258 DUDX -298.462 -2.46143 30.4478 LINE MINIMIZER REDUCING GRADIENT FROM 8698.71 TO 8.69871 PRESSURE: 1771 -4603.63 -106.251 -119.126 -106.251 -4596.95 3.49681 -119.126 3.49681 -4237.61 GPRESSURE: 1771 -4588.65 -109.22 -125.639 -108.835 -4584.07 4.70716 -121.536 1.41941 -4221.56 ENERGY: 1771 2553.5256 3592.8367 5597.3366 10.2224 -89897.1020 2008.3579 0.0000 0.0000 0.0000 -76134.8228 0.0000 -76134.8228 -76134.8228 0.0000 -4479.3990 -4464.7628 329585.6008 -4479.3990 -4464.7628 PRESSURE: 1772 -4609.18 -109.115 -118.43 -109.115 -4603.92 4.22837 -118.43 4.22837 -4251.03 GPRESSURE: 1772 -4587.1 -110.993 -125.019 -112.228 -4581.93 5.39072 -121.247 0.171724 -4222.56 ENERGY: 1772 2557.2574 3591.7320 5597.3363 10.2597 -89901.5818 2009.5462 0.0000 0.0000 0.0000 -76135.4502 0.0000 -76135.4502 -76135.4502 0.0000 -4488.0459 -4463.8636 329585.6008 -4488.0459 -4463.8636 PRESSURE: 1773 -4626.5 -114.989 -117.254 -114.989 -4624.47 5.61037 -117.254 5.61037 -4283.33 GPRESSURE: 1773 -4584.56 -114.922 -123.876 -119.352 -4578.18 6.81115 -120.755 -2.26527 -4224.42 ENERGY: 1773 2571.6066 3591.4877 5597.4648 10.5356 -89910.9882 2012.8901 0.0000 0.0000 0.0000 -76127.0032 0.0000 -76127.0032 -76127.0032 0.0000 -4511.4333 -4462.3865 329585.6008 -4511.4333 -4462.3865 LINE MINIMIZER BRACKET: DX 0.000629637 0.00125927 DU -0.62744 8.44697 DUDX -3582.71 1561.91 11968.5 PRESSURE: 1774 -4607.18 -108.253 -118.627 -108.253 -4601.56 3.96733 -118.627 3.96733 -4246.73 GPRESSURE: 1774 -4587.46 -110.457 -125.196 -111.196 -4582.56 5.14107 -121.326 0.507604 -4222.24 ENERGY: 1774 2555.8753 3591.9998 5597.3319 10.2412 -89900.1680 2009.1508 0.0000 0.0000 0.0000 -76135.5690 0.0000 -76135.5690 -76135.5690 0.0000 -4485.1539 -4464.0877 329585.6008 -4485.1539 -4464.0877 LINE MINIMIZER BRACKET: DX 0.000437441 0.000192196 DU -0.746278 0.118838 DUDX -3582.71 -12.1446 1561.91 PRESSURE: 1775 -4607.37 -108.359 -118.61 -108.359 -4601.76 3.9962 -118.61 3.9962 -4247.15 GPRESSURE: 1775 -4587.42 -110.53 -125.181 -111.319 -4582.48 5.1683 -121.32 0.475445 -4222.27 ENERGY: 1775 2556.0039 3591.9703 5597.3321 10.2428 -89900.3021 2009.1890 0.0000 0.0000 0.0000 -76135.5640 0.0000 -76135.5640 -76135.5640 0.0000 -4485.4267 -4464.0573 329585.6008 -4485.4267 -4464.0573 LINE MINIMIZER BRACKET: DX 0.000437441 1.92196e-05 DU -0.746278 0.00505253 DUDX -3582.71 -12.1446 145.246 PRESSURE: 1776 -4607.2 -108.264 -118.624 -108.264 -4601.58 3.97323 -118.624 3.97323 -4246.77 GPRESSURE: 1776 -4587.46 -110.464 -125.193 -111.209 -4582.55 5.14733 -121.324 0.50738 -4222.25 ENERGY: 1776 2555.8881 3591.9968 5597.3319 10.2414 -89900.1832 2009.1546 0.0000 0.0000 0.0000 -76135.5705 0.0000 -76135.5705 -76135.5705 0.0000 -4485.1832 -4464.0870 329585.6008 -4485.1832 -4464.0870 LINE MINIMIZER BRACKET: DX 1.92196e-06 1.72976e-05 DU -0.00144742 0.00649995 DUDX -12.1446 3.61392 145.246 LINE MINIMIZER REDUCING GRADIENT FROM 8698.09 TO 8.69809 PRESSURE: 1777 -4612.8 -109.465 -118.574 -109.465 -4607.94 5.6344 -118.574 5.6344 -4253.96 GPRESSURE: 1777 -4586.24 -109.705 -124.836 -111.53 -4582.08 6.70611 -119.865 0.235701 -4222.55 ENERGY: 1777 2557.9744 3593.2775 5597.2362 10.1945 -89908.8482 2010.5161 0.0000 0.0000 0.0000 -76139.6496 0.0000 -76139.6496 -76139.6496 0.0000 -4491.5668 -4463.6218 329585.6008 -4491.5668 -4463.6218 PRESSURE: 1778 -4620.34 -110.607 -118.639 -110.607 -4616.4 7.19892 -118.639 7.19892 -4263.15 GPRESSURE: 1778 -4585 -108.98 -124.547 -111.86 -4581.75 8.18747 -118.467 -0.115121 -4222.96 ENERGY: 1778 2562.0287 3595.1561 5597.1695 10.1665 -89917.6542 2012.1578 0.0000 0.0000 0.0000 -76140.9755 0.0000 -76140.9755 -76140.9755 0.0000 -4499.9630 -4463.2382 329585.6008 -4499.9630 -4463.2382 PRESSURE: 1779 -4641.76 -112.764 -119.024 -112.764 -4639.17 10.3154 -119.024 10.3154 -4286.65 GPRESSURE: 1779 -4583.04 -107.639 -124.067 -112.629 -4581.01 11.1969 -115.699 -0.79313 -4223.28 ENERGY: 1779 2576.0715 3600.7069 5597.1242 10.1679 -89935.5058 2016.3391 0.0000 0.0000 0.0000 -76135.0962 0.0000 -76135.0962 -76135.0962 0.0000 -4522.5254 -4462.4449 329585.6008 -4522.5254 -4462.4449 LINE MINIMIZER BRACKET: DX 0.000623433 0.00124687 DU -1.32589 5.87926 DUDX -4262.38 202.803 9245.76 PRESSURE: 1780 -4619.5 -110.478 -118.663 -110.478 -4615.46 7.04456 -118.663 7.04456 -4262.16 GPRESSURE: 1780 -4585.13 -109.033 -124.609 -111.807 -4581.77 8.03903 -118.639 -0.0779161 -4222.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 2561.5346 3594.9414 5597.1749 10.1685 -89916.7743 2011.9806 0.0000 0.0000 0.0000 -76140.9744 0.0000 -76140.9744 -76140.9744 0.0000 -4499.0414 -4463.2815 329585.6008 -4499.0414 -4463.2815 LINE MINIMIZER BRACKET: DX 6.23433e-05 0.00124687 DU -0.00108775 5.87926 DUDX -245.052 202.803 9245.76 PRESSURE: 1781 -4619.95 -110.557 -118.655 -110.557 -4615.97 7.12728 -118.655 7.12728 -4262.69 GPRESSURE: 1781 -4585.06 -109.013 -124.58 -111.846 -4581.77 8.11796 -118.551 -0.0982862 -4222.95 ENERGY: 1781 2561.7988 3595.0565 5597.1720 10.1674 -89917.2497 2012.0759 0.0000 0.0000 0.0000 -76140.9792 0.0000 -76140.9792 -76140.9792 0.0000 -4499.5371 -4463.2588 329585.6008 -4499.5371 -4463.2588 LINE MINIMIZER BRACKET: DX 3.3641e-05 2.87023e-05 DU -0.00477436 0.00368662 DUDX -245.052 -3.50435 202.803 LINE MINIMIZER REDUCING GRADIENT FROM 9284.96 TO 9.28496 PRESSURE: 1782 -4608.72 -109.067 -125.396 -109.067 -4608.78 5.39563 -125.396 5.39563 -4255.04 GPRESSURE: 1782 -4584.66 -107.859 -127.869 -111.036 -4583.8 7.24124 -120.739 -3.43269 -4227.35 ENERGY: 1782 2558.5905 3597.8409 5596.9788 10.0955 -89921.6509 2013.1203 0.0000 0.0000 0.0000 -76145.0248 0.0000 -76145.0248 -76145.0248 0.0000 -4490.8471 -4465.2672 329585.6008 -4490.8471 -4465.2672 PRESSURE: 1783 -4599.9 -107.559 -132.249 -107.559 -4603.73 3.81196 -132.249 3.81196 -4249.69 GPRESSURE: 1783 -4584.62 -106.715 -131.212 -110.233 -4585.87 6.54557 -122.96 -6.58701 -4232.06 ENERGY: 1783 2557.3155 3601.2761 5596.8331 10.0753 -89926.3153 2014.4503 0.0000 0.0000 0.0000 -76146.3651 0.0000 -76146.3651 -76146.3651 0.0000 -4484.4390 -4467.5139 329585.6008 -4484.4390 -4467.5139 PRESSURE: 1784 -4588.13 -104.375 -145.937 -104.375 -4600.22 0.610723 -145.937 0.610723 -4245 GPRESSURE: 1784 -4584.24 -104.36 -137.671 -108.551 -4590.33 5.21436 -127.137 -12.8614 -4241.52 ENERGY: 1784 2560.5753 3610.1008 5596.6825 10.1864 -89935.8941 2018.0230 0.0000 0.0000 0.0000 -76140.3260 0.0000 -76140.3260 -76140.3260 0.0000 -4477.7809 -4472.0314 329585.6008 -4477.7809 -4472.0314 LINE MINIMIZER BRACKET: DX 0.000597209 0.00119442 DU -1.34024 6.03904 DUDX -4534.19 235.944 9863.05 PRESSURE: 1785 -4600.67 -107.702 -131.56 -107.702 -4604.16 3.95268 -131.56 3.95268 -4250.11 GPRESSURE: 1785 -4584.6 -106.82 -130.879 -110.304 -4585.68 6.59579 -122.741 -6.2911 -4231.56 ENERGY: 1785 2557.3559 3600.9033 5596.8456 10.0750 -89925.8393 2014.3040 0.0000 0.0000 0.0000 -76146.3555 0.0000 -76146.3555 -76146.3555 0.0000 -4484.9801 -4467.2819 329585.6008 -4484.9801 -4467.2819 LINE MINIMIZER BRACKET: DX 5.97209e-05 0.00119442 DU -0.0095848 6.03904 DUDX -242.27 235.944 9863.05 PRESSURE: 1786 -4600.14 -107.601 -132.041 -107.601 -4603.85 3.84599 -132.041 3.84599 -4249.83 GPRESSURE: 1786 -4584.63 -106.747 -131.109 -110.255 -4585.82 6.5522 -122.892 -6.50592 -4231.93 ENERGY: 1786 2557.3255 3601.1644 5596.8368 10.0751 -89926.1832 2014.4064 0.0000 0.0000 0.0000 -76146.3749 0.0000 -76146.3749 -76146.3749 0.0000 -4484.6092 -4467.4563 329585.6008 -4484.6092 -4467.4563 LINE MINIMIZER BRACKET: DX 4.19491e-05 1.77718e-05 DU -0.0193869 0.00980215 DUDX -242.27 93.6396 235.944 PRESSURE: 1787 -4600.2 -107.616 -131.994 -107.616 -4603.89 3.85502 -131.994 3.85502 -4249.87 GPRESSURE: 1787 -4584.62 -106.76 -131.087 -110.265 -4585.81 6.55493 -122.878 -6.48622 -4231.9 ENERGY: 1787 2557.3281 3601.1382 5596.8377 10.0751 -89926.1531 2014.3961 0.0000 0.0000 0.0000 -76146.3779 0.0000 -76146.3779 -76146.3779 0.0000 -4484.6509 -4467.4438 329585.6008 -4484.6509 -4467.4438 LINE MINIMIZER BRACKET: DX 3.77542e-05 4.19491e-06 DU -0.0223952 0.00300821 DUDX -242.27 59.9966 93.6396 PRESSURE: 1788 -4600.25 -107.62 -131.95 -107.62 -4603.92 3.8598 -131.95 3.8598 -4249.89 GPRESSURE: 1788 -4584.63 -106.76 -131.066 -110.264 -4585.8 6.55421 -122.864 -6.47192 -4231.86 ENERGY: 1788 2557.3305 3601.1146 5596.8384 10.0751 -89926.1246 2014.3869 0.0000 0.0000 0.0000 -76146.3791 0.0000 -76146.3791 -76146.3791 0.0000 -4484.6868 -4467.4307 329585.6008 -4484.6868 -4467.4307 LINE MINIMIZER BRACKET: DX 3.39788e-05 3.77542e-06 DU -0.0236081 0.00121299 DUDX -242.27 29.7475 59.9966 PRESSURE: 1789 -4600.29 -107.63 -131.911 -107.63 -4603.95 3.8777 -131.911 3.8777 -4249.91 GPRESSURE: 1789 -4584.62 -106.768 -131.047 -110.27 -4585.8 6.5668 -122.851 -6.44498 -4231.83 ENERGY: 1789 2557.3328 3601.0933 5596.8392 10.0751 -89926.0989 2014.3785 0.0000 0.0000 0.0000 -76146.3800 0.0000 -76146.3800 -76146.3800 0.0000 -4484.7192 -4467.4193 329585.6008 -4484.7192 -4467.4193 LINE MINIMIZER BRACKET: DX 3.05809e-05 3.39788e-06 DU -0.0245099 0.000901766 DUDX -242.27 2.46302 29.7475 LINE MINIMIZER REDUCING GRADIENT FROM 8863 TO 8.863 PRESSURE: 1790 -4582.1 -106.674 -130.413 -106.674 -4591.09 1.55671 -130.413 1.55671 -4230.31 GPRESSURE: 1790 -4584.53 -106.642 -128.33 -110.897 -4588.28 5.51802 -120.231 -8.38115 -4228.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 2551.5565 3604.6937 5596.6356 10.1259 -89928.3159 2015.2679 0.0000 0.0000 0.0000 -76150.0363 0.0000 -76150.0363 -76150.0363 0.0000 -4467.8330 -4467.2151 329585.6008 -4467.8330 -4467.2151 PRESSURE: 1791 -4566.09 -105.721 -128.943 -105.721 -4580.52 -0.705917 -128.943 -0.705917 -4212.81 GPRESSURE: 1791 -4584.64 -106.533 -125.554 -111.547 -4591.02 4.52623 -117.53 -10.2618 -4226.04 ENERGY: 1791 2548.1183 3608.9833 5596.4707 10.2245 -89930.7244 2016.4285 0.0000 0.0000 0.0000 -76150.4991 0.0000 -76150.4991 -76150.4991 0.0000 -4453.1376 -4467.2334 329585.6008 -4453.1376 -4467.2334 PRESSURE: 1792 -4540.74 -103.836 -125.762 -103.836 -4565.77 -5.18393 -125.762 -5.18393 -4183.69 GPRESSURE: 1792 -4585.56 -106.391 -119.512 -112.918 -4596.81 2.58592 -111.613 -13.9916 -4220.64 ENERGY: 1792 2548.2634 3619.6309 5596.2594 10.5703 -89935.9454 2019.6158 0.0000 0.0000 0.0000 -76141.6056 0.0000 -76141.6056 -76141.6056 0.0000 -4430.0657 -4467.6686 329585.6008 -4430.0657 -4467.6686 LINE MINIMIZER BRACKET: DX 0.00060521 0.00121042 DU -0.462821 8.89349 DUDX -3476.18 1932.7 12840.7 PRESSURE: 1793 -4571.61 -106.073 -129.485 -106.073 -4584.07 0.11156 -129.485 0.11156 -4218.8 GPRESSURE: 1793 -4584.62 -106.584 -126.575 -111.323 -4590.03 4.88982 -118.526 -9.57861 -4226.98 ENERGY: 1793 2549.0812 3607.3673 5596.5253 10.1836 -89929.8481 2015.9808 0.0000 0.0000 0.0000 -76150.7099 0.0000 -76150.7099 -76150.7099 0.0000 -4458.1611 -4467.2127 329585.6008 -4458.1611 -4467.2127 LINE MINIMIZER BRACKET: DX 0.000388394 0.000216815 DU -0.673633 0.210812 DUDX -3476.18 -7.88788 1932.7 LINE MINIMIZER REDUCING GRADIENT FROM 8546.61 TO 8.54661 PRESSURE: 1794 -4571.22 -106.788 -131.138 -106.788 -4581.08 0.416607 -131.138 0.416607 -4214.85 GPRESSURE: 1794 -4590.05 -107.389 -129.027 -111.642 -4590.55 6.09129 -121.068 -6.69646 -4226.42 ENERGY: 1794 2547.1693 3610.9207 5596.3194 10.3082 -89936.9295 2017.5701 0.0000 0.0000 0.0000 -76154.6418 0.0000 -76154.6418 -76154.6418 0.0000 -4455.7193 -4469.0096 329585.6008 -4455.7193 -4469.0096 PRESSURE: 1795 -4572.85 -107.421 -132.725 -107.421 -4580 0.702518 -132.725 0.702518 -4212.67 GPRESSURE: 1795 -4595.61 -108.125 -131.353 -111.881 -4591.02 7.23169 -123.475 -3.86481 -4225.8 ENERGY: 1795 2547.0756 3615.1388 5596.1397 10.4503 -89944.0763 2019.4220 0.0000 0.0000 0.0000 -76155.8500 0.0000 -76155.8500 -76155.8500 0.0000 -4455.1739 -4470.8127 329585.6008 -4455.1739 -4470.8127 PRESSURE: 1796 -4582.25 -108.766 -136.172 -108.766 -4583.85 1.45012 -136.172 1.45012 -4213.7 GPRESSURE: 1796 -4607.14 -109.664 -136.115 -112.427 -4592.09 9.56372 -128.358 1.86497 -4224.58 ENERGY: 1796 2552.3500 3625.5753 5595.8579 10.7869 -89958.7421 2023.9582 0.0000 0.0000 0.0000 -76150.2139 0.0000 -76150.2139 -76150.2139 0.0000 -4459.9348 -4474.6040 329585.6008 -4459.9348 -4474.6040 LINE MINIMIZER BRACKET: DX 0.0006092 0.0012184 DU -1.20815 5.63611 DUDX -4167.08 229.809 9099.19 PRESSURE: 1797 -4572.6 -107.353 -132.551 -107.353 -4580.03 0.676833 -132.551 0.676833 -4212.81 GPRESSURE: 1797 -4595.04 -108.048 -131.108 -111.852 -4590.98 7.12305 -123.222 -4.14274 -4225.87 ENERGY: 1797 2547.0031 3614.6870 5596.1565 10.4353 -89943.3579 2019.2247 0.0000 0.0000 0.0000 -76155.8512 0.0000 -76155.8512 -76155.8512 0.0000 -4455.1425 -4470.6318 329585.6008 -4455.1425 -4470.6318 LINE MINIMIZER BRACKET: DX 0.00054828 6.092e-05 DU -1.20942 0.00127457 DUDX -4167.08 -210.752 229.809 PRESSURE: 1798 -4572.71 -107.378 -132.627 -107.378 -4580.02 0.702471 -132.627 0.702471 -4212.73 GPRESSURE: 1798 -4595.3 -108.077 -131.216 -111.86 -4591 7.18708 -123.334 -4.00206 -4225.83 ENERGY: 1798 2547.0339 3614.8917 5596.1488 10.4421 -89943.6806 2019.3141 0.0000 0.0000 0.0000 -76155.8501 0.0000 -76155.8501 -76155.8501 0.0000 -4455.1498 -4470.7093 329585.6008 -4455.1498 -4470.7093 LINE MINIMIZER BRACKET: DX 0.00054828 2.77092e-05 DU -1.20942 0.00117264 DUDX -4167.08 -210.752 -10.2908 PRESSURE: 1799 -4572.6 -107.353 -132.551 -107.353 -4580.03 0.676832 -132.551 0.676832 -4212.81 GPRESSURE: 1799 -4595.04 -108.048 -131.108 -111.852 -4590.98 7.12305 -123.222 -4.14274 -4225.87 ENERGY: 1799 2547.0031 3614.6870 5596.1565 10.4353 -89943.3579 2019.2247 0.0000 0.0000 0.0000 -76155.8512 0.0000 -76155.8512 -76155.8512 0.0000 -4455.1425 -4470.6318 329585.6008 -4455.1425 -4470.6318 LINE MINIMIZER REDUCING GRADIENT FROM 8142.38 TO 8.14238 PRESSURE: 1800 -4577.14 -105.487 -131.719 -105.487 -4588.66 -4.06265 -131.719 -4.06265 -4222.26 GPRESSURE: 1800 -4591.08 -106.563 -130.938 -109.674 -4591.18 2.78342 -123.152 -5.88044 -4229.72 TIMING: 1800 CPU: 18.3779, 0.00974592/step Wall: 18.3779, 0.0097459/step, 0.00595583 hours remaining, 3622.230469 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 2549.0323 3616.6470 5595.9168 10.4145 -89952.5911 2020.8557 0.0000 0.0000 0.0000 -76159.7247 0.0000 -76159.7247 -76159.7247 0.0000 -4462.6862 -4470.6573 329585.6008 -4462.6862 -4470.6573 PRESSURE: 1801 -4583.43 -103.654 -130.922 -103.654 -4599.2 -8.81024 -130.922 -8.81024 -4233.46 GPRESSURE: 1801 -4587.06 -105.086 -130.741 -107.49 -4591.46 -1.59705 -123.028 -7.63165 -4233.64 ENERGY: 1801 2552.7907 3619.1934 5595.7068 10.4179 -89961.9420 2022.7513 0.0000 0.0000 0.0000 -76161.0818 0.0000 -76161.0818 -76161.0818 0.0000 -4472.0314 -4470.7221 329585.6008 -4472.0314 -4470.7221 PRESSURE: 1802 -4601.46 -100.344 -129.575 -100.344 -4626 -18.1739 -129.575 -18.1739 -4260.62 GPRESSURE: 1802 -4579.04 -102.447 -130.405 -103.413 -4592.28 -10.3095 -122.806 -11.0764 -4241.28 ENERGY: 1802 2565.5190 3626.0517 5595.3748 10.4958 -89980.9368 2027.3692 0.0000 0.0000 0.0000 -76156.1262 0.0000 -76156.1262 -76156.1262 0.0000 -4496.0229 -4470.8642 329585.6008 -4496.0229 -4470.8642 LINE MINIMIZER BRACKET: DX 0.000623311 0.00124662 DU -1.35712 4.9556 DUDX -4115.08 -69.0195 8104.09 PRESSURE: 1803 -4584.87 -103.307 -130.785 -103.307 -4601.48 -9.75413 -130.785 -9.75413 -4235.89 GPRESSURE: 1803 -4586.22 -104.811 -130.712 -107.069 -4591.47 -2.47035 -123.017 -7.9808 -4234.42 ENERGY: 1803 2553.7504 3619.7732 5595.6683 10.4214 -89963.7956 2023.1629 0.0000 0.0000 0.0000 -76161.0194 0.0000 -76161.0194 -76161.0194 0.0000 -4474.0799 -4470.7038 329585.6008 -4474.0799 -4470.7038 LINE MINIMIZER BRACKET: DX 0.000623311 0.000124662 DU -1.35712 0.0624167 DUDX -4115.08 -69.0195 743.001 PRESSURE: 1804 -4583.57 -103.619 -130.898 -103.619 -4599.43 -8.90758 -130.898 -8.90758 -4233.69 GPRESSURE: 1804 -4586.98 -105.059 -130.728 -107.448 -4591.46 -1.68738 -123.019 -7.66983 -4233.71 ENERGY: 1804 2552.8836 3619.2504 5595.7029 10.4182 -89962.1239 2022.7920 0.0000 0.0000 0.0000 -76161.0769 0.0000 -76161.0769 -76161.0769 0.0000 -4472.2293 -4470.7160 329585.6008 -4472.2293 -4470.7160 LINE MINIMIZER BRACKET: DX 0.000623311 1.24662e-05 DU -1.35712 0.00492803 DUDX -4115.08 -69.0195 12.1159 PRESSURE: 1805 -4583.45 -103.65 -130.92 -103.65 -4599.22 -8.81911 -130.92 -8.81911 -4233.48 GPRESSURE: 1805 -4587.06 -105.083 -130.74 -107.485 -4591.46 -1.60518 -123.028 -7.63469 -4233.65 ENERGY: 1805 2552.8000 3619.1991 5595.7064 10.4179 -89961.9600 2022.7554 0.0000 0.0000 0.0000 -76161.0813 0.0000 -76161.0813 -76161.0813 0.0000 -4472.0511 -4470.7213 329585.6008 -4472.0511 -4470.7213 LINE MINIMIZER BRACKET: DX 0.000623311 1.24662e-06 DU -1.35712 0.000565291 DUDX -4115.08 -69.0195 -60.8995 PRESSURE: 1806 -4583.43 -103.654 -130.922 -103.654 -4599.2 -8.81024 -130.922 -8.81024 -4233.46 GPRESSURE: 1806 -4587.06 -105.086 -130.741 -107.49 -4591.46 -1.59706 -123.028 -7.63165 -4233.64 ENERGY: 1806 2552.7907 3619.1934 5595.7068 10.4179 -89961.9420 2022.7513 0.0000 0.0000 0.0000 -76161.0818 0.0000 -76161.0818 -76161.0818 0.0000 -4472.0314 -4470.7221 329585.6008 -4472.0314 -4470.7221 LINE MINIMIZER REDUCING GRADIENT FROM 8945.35 TO 8.94535 PRESSURE: 1807 -4586.79 -109.192 -125.736 -109.192 -4598.74 -7.17477 -125.736 -7.17477 -4229.39 GPRESSURE: 1807 -4588.42 -111.127 -126.218 -113.51 -4591.09 -1.09783 -119.449 -5.08564 -4229.44 ENERGY: 1807 2552.5544 3618.2606 5595.5235 10.3290 -89966.2424 2024.7412 0.0000 0.0000 0.0000 -76164.8337 0.0000 -76164.8337 -76164.8337 0.0000 -4471.6403 -4469.6518 329585.6008 -4471.6403 -4469.6518 PRESSURE: 1808 -4592.28 -114.794 -120.61 -114.794 -4600.52 -5.60411 -120.61 -5.60411 -4227.34 GPRESSURE: 1808 -4590.01 -117.234 -121.695 -119.596 -4590.99 -0.696578 -115.864 -2.62681 -4225.44 ENERGY: 1808 2554.3641 3617.9010 5595.3759 10.2833 -89970.7960 2027.0205 0.0000 0.0000 0.0000 -76165.8512 0.0000 -76165.8512 -76165.8512 0.0000 -4473.3776 -4468.8129 329585.6008 -4473.3776 -4468.8129 PRESSURE: 1809 -4609.02 -125.818 -110.359 -125.818 -4609.86 -2.34542 -110.359 -2.34542 -4229.08 GPRESSURE: 1809 -4593.23 -129.259 -112.486 -131.568 -4590.69 0.113399 -108.495 2.34387 -4217.82 ENERGY: 1809 2564.1402 3618.9056 5595.1866 10.3241 -89980.1988 2032.4871 0.0000 0.0000 0.0000 -76159.1552 0.0000 -76159.1552 -76159.1552 0.0000 -4482.6550 -4467.2472 329585.6008 -4482.6550 -4467.2472 LINE MINIMIZER BRACKET: DX 0.000582936 0.00116587 DU -1.01756 6.69599 DUDX -4055.85 854.139 10762.6 PRESSURE: 1810 -4591.27 -113.854 -121.444 -113.854 -4600.07 -5.87499 -121.444 -5.87499 -4227.55 GPRESSURE: 1810 -4589.77 -116.211 -122.436 -118.578 -4590.99 -0.771491 -116.451 -3.04078 -4226.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 2553.9263 3617.9207 5595.3977 10.2878 -89970.0439 2026.6258 0.0000 0.0000 0.0000 -76165.8856 0.0000 -76165.8856 -76165.8856 0.0000 -4472.9621 -4468.9505 329585.6008 -4472.9621 -4468.9505 LINE MINIMIZER BRACKET: DX 0.000487174 9.57618e-05 DU -1.05192 0.0343573 DUDX -4055.85 45.9321 854.139 PRESSURE: 1811 -4590.78 -113.381 -121.859 -113.381 -4599.93 -6.01463 -121.859 -6.01463 -4227.67 GPRESSURE: 1811 -4589.65 -115.695 -122.802 -118.063 -4591.05 -0.811834 -116.739 -3.25511 -4226.43 ENERGY: 1811 2553.7247 3617.9367 5595.4092 10.2906 -89969.6821 2026.4281 0.0000 0.0000 0.0000 -76165.8928 0.0000 -76165.8928 -76165.8928 0.0000 -4472.7938 -4469.0447 329585.6008 -4472.7938 -4469.0447 LINE MINIMIZER BRACKET: DX 0.000438457 4.87174e-05 DU -1.05919 0.00727177 DUDX -4055.85 -364.966 45.9321 PRESSURE: 1812 -4590.95 -113.549 -121.709 -113.549 -4599.97 -5.96511 -121.709 -5.96511 -4227.63 GPRESSURE: 1812 -4589.7 -115.878 -122.67 -118.246 -4591.02 -0.797373 -116.635 -3.17906 -4226.32 ENERGY: 1812 2553.7946 3617.9305 5595.4051 10.2896 -89969.8112 2026.4980 0.0000 0.0000 0.0000 -76165.8934 0.0000 -76165.8934 -76165.8934 0.0000 -4472.8530 -4469.0123 329585.6008 -4472.8530 -4469.0123 LINE MINIMIZER BRACKET: DX 1.72882e-05 3.14292e-05 DU -0.000592521 0.00786429 DUDX -364.966 -219.194 45.9321 PRESSURE: 1813 -4591.03 -113.621 -121.645 -113.621 -4600 -5.94468 -121.645 -5.94468 -4227.61 GPRESSURE: 1813 -4589.72 -115.957 -122.613 -118.324 -4591.02 -0.791683 -116.59 -3.14755 -4226.27 ENERGY: 1813 2553.8248 3617.9281 5595.4033 10.2891 -89969.8711 2026.5278 0.0000 0.0000 0.0000 -76165.8979 0.0000 -76165.8979 -76165.8979 0.0000 -4472.8844 -4469.0042 329585.6008 -4472.8844 -4469.0042 LINE MINIMIZER BRACKET: DX 7.33795e-06 2.40913e-05 DU -0.00445508 0.0123194 DUDX -219.194 -157.391 45.9321 PRESSURE: 1814 -4591.07 -113.645 -121.621 -113.645 -4600.02 -5.93625 -121.621 -5.93625 -4227.61 GPRESSURE: 1814 -4589.73 -115.983 -122.592 -118.351 -4591.03 -0.78888 -116.573 -3.13471 -4226.26 ENERGY: 1814 2553.8366 3617.9272 5595.4027 10.2890 -89969.8990 2026.5393 0.0000 0.0000 0.0000 -76165.9043 0.0000 -76165.9043 -76165.9043 0.0000 -4472.9022 -4469.0064 329585.6008 -4472.9022 -4469.0064 LINE MINIMIZER BRACKET: DX 2.83495e-06 2.12563e-05 DU -0.006414 0.0187334 DUDX -157.391 -133.51 45.9321 PRESSURE: 1815 -4591.08 -113.666 -121.602 -113.666 -4600.03 -5.93145 -121.602 -5.93145 -4227.62 GPRESSURE: 1815 -4589.73 -116.006 -122.576 -118.374 -4591.03 -0.788446 -116.56 -3.12667 -4226.26 ENERGY: 1815 2553.8454 3617.9265 5595.4022 10.2889 -89969.9162 2026.5479 0.0000 0.0000 0.0000 -76165.9053 0.0000 -76165.9053 -76165.9053 0.0000 -4472.9113 -4469.0040 329585.6008 -4472.9113 -4469.0040 LINE MINIMIZER BRACKET: DX 2.12563e-06 1.91307e-05 DU -0.000981053 0.0197144 DUDX -133.51 -115.504 45.9321 PRESSURE: 1816 -4591.1 -113.684 -121.586 -113.684 -4600.03 -5.92579 -121.586 -5.92579 -4227.62 GPRESSURE: 1816 -4589.73 -116.025 -122.561 -118.393 -4591.02 -0.786508 -116.549 -3.11804 -4226.24 ENERGY: 1816 2553.8534 3617.9259 5595.4017 10.2887 -89969.9279 2026.5557 0.0000 0.0000 0.0000 -76165.9025 0.0000 -76165.9025 -76165.9025 0.0000 -4472.9151 -4468.9974 329585.6008 -4472.9151 -4468.9974 LINE MINIMIZER BRACKET: DX 2.12563e-06 1.91307e-06 DU -0.000981053 0.00282843 DUDX -133.51 -115.504 -99.3706 PRESSURE: 1817 -4591.08 -113.666 -121.602 -113.666 -4600.03 -5.93145 -121.602 -5.93145 -4227.62 GPRESSURE: 1817 -4589.73 -116.006 -122.576 -118.374 -4591.03 -0.788449 -116.56 -3.12667 -4226.26 ENERGY: 1817 2553.8454 3617.9265 5595.4022 10.2889 -89969.9161 2026.5479 0.0000 0.0000 0.0000 -76165.9053 0.0000 -76165.9053 -76165.9053 0.0000 -4472.9113 -4469.0040 329585.6008 -4472.9113 -4469.0040 LINE MINIMIZER REDUCING GRADIENT FROM 10748.6 TO 10.7486 PRESSURE: 1818 -4583.85 -111.883 -121.412 -111.883 -4594.36 -6.05496 -121.412 -6.05496 -4223.36 GPRESSURE: 1818 -4587.79 -113.348 -121.877 -115.292 -4593.37 -3.47817 -117.287 -4.37778 -4226.02 ENERGY: 1818 2551.2792 3613.9038 5595.1796 10.2298 -89969.8650 2029.1020 0.0000 0.0000 0.0000 -76170.1707 0.0000 -76170.1707 -76170.1707 0.0000 -4467.1886 -4469.0579 329585.6008 -4467.1886 -4469.0579 PRESSURE: 1819 -4579 -110.075 -121.293 -110.075 -4591.08 -6.10345 -121.293 -6.10345 -4221.29 GPRESSURE: 1819 -4585.97 -110.642 -121.216 -112.15 -4595.75 -6.17043 -118.029 -5.61161 -4225.84 ENERGY: 1819 2550.6905 3610.5630 5594.9857 10.1967 -89969.9859 2031.9922 0.0000 0.0000 0.0000 -76171.5578 0.0000 -76171.5578 -76171.5578 0.0000 -4463.7902 -4469.1880 329585.6008 -4463.7902 -4469.1880 PRESSURE: 1820 -4576.22 -106.913 -121.187 -106.913 -4591.8 -6.06727 -121.187 -6.06727 -4223.13 GPRESSURE: 1820 -4582.44 -105.661 -119.933 -106.243 -4600.73 -11.637 -119.482 -8.15892 -4225.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 2555.4590 3605.9305 5594.6837 10.2074 -89970.5834 2038.8429 0.0000 0.0000 0.0000 -76165.4599 0.0000 -76165.4599 -76165.4599 0.0000 -4463.7152 -4469.4239 329585.6008 -4463.7152 -4469.4239 LINE MINIMIZER BRACKET: DX 0.00052958 0.00105916 DU -1.38709 6.09788 DUDX -5280.81 212.419 11314.3 PRESSURE: 1821 -4579.32 -110.23 -121.318 -110.23 -4591.28 -6.10663 -121.318 -6.10663 -4221.39 GPRESSURE: 1821 -4586.09 -110.888 -121.297 -112.44 -4595.49 -5.90488 -117.969 -5.49168 -4225.85 ENERGY: 1821 2550.6604 3610.8664 5595.0038 10.1989 -89969.9420 2031.6876 0.0000 0.0000 0.0000 -76171.5249 0.0000 -76171.5249 -76171.5249 0.0000 -4463.9976 -4469.1429 329585.6008 -4463.9976 -4469.1429 LINE MINIMIZER BRACKET: DX 5.2958e-05 0.00105916 DU -0.0328599 6.09788 DUDX -338.075 212.419 11314.3 PRESSURE: 1822 -4579.03 -110.094 -121.294 -110.094 -4591.1 -6.10253 -121.294 -6.10253 -4221.3 GPRESSURE: 1822 -4585.98 -110.673 -121.224 -112.185 -4595.72 -6.13567 -118.019 -5.59457 -4225.84 ENERGY: 1822 2550.6856 3610.6013 5594.9880 10.1970 -89969.9777 2031.9532 0.0000 0.0000 0.0000 -76171.5527 0.0000 -76171.5527 -76171.5527 0.0000 -4463.8124 -4469.1792 329585.6008 -4463.8124 -4469.1792 LINE MINIMIZER BRACKET: DX 6.75301e-06 0.00105916 DU -0.00512584 6.09788 DUDX 142.177 212.419 11314.3 PRESSURE: 1823 -4579 -110.075 -121.293 -110.075 -4591.08 -6.10345 -121.293 -6.10345 -4221.29 GPRESSURE: 1823 -4585.97 -110.642 -121.216 -112.15 -4595.75 -6.17044 -118.029 -5.61162 -4225.84 ENERGY: 1823 2550.6905 3610.5630 5594.9857 10.1967 -89969.9859 2031.9922 0.0000 0.0000 0.0000 -76171.5578 0.0000 -76171.5578 -76171.5578 0.0000 -4463.7902 -4469.1880 329585.6008 -4463.7902 -4469.1880 LINE MINIMIZER REDUCING GRADIENT FROM 9072.18 TO 9.07218 PRESSURE: 1824 -4581.66 -113.315 -120.489 -113.315 -4587.15 -6.14281 -120.489 -6.14281 -4220.71 GPRESSURE: 1824 -4584.87 -112.203 -120.638 -112.612 -4589.4 -8.09956 -118.265 -5.44318 -4223.75 ENERGY: 1824 2551.3839 3606.2479 5594.6613 10.1223 -89972.6122 2034.7026 0.0000 0.0000 0.0000 -76175.4941 0.0000 -76175.4941 -76175.4941 0.0000 -4463.1707 -4466.0059 329585.6008 -4463.1707 -4466.0059 PRESSURE: 1825 -4586.05 -116.522 -119.758 -116.522 -4585.27 -6.14453 -119.758 -6.14453 -4221.98 GPRESSURE: 1825 -4583.61 -113.706 -120.117 -113.01 -4583.08 -10.0037 -118.537 -5.23944 -4221.61 ENERGY: 1825 2553.6907 3602.5078 5594.3651 10.0801 -89975.2943 2037.6992 0.0000 0.0000 0.0000 -76176.9515 0.0000 -76176.9515 -76176.9515 0.0000 -4464.4330 -4462.7652 329585.6008 -4464.4330 -4462.7652 PRESSURE: 1826 -4600.66 -123.283 -118.308 -123.283 -4587.75 -6.03068 -118.308 -6.03068 -4230.14 GPRESSURE: 1826 -4581.17 -116.971 -119.034 -114.083 -4570.59 -13.7739 -119.023 -4.75738 -4217.27 ENERGY: 1826 2563.1536 3596.7562 5593.8575 10.0926 -89981.0891 2044.6125 0.0000 0.0000 0.0000 -76172.6167 0.0000 -76172.6167 -76172.6167 0.0000 -4472.8498 -4456.3458 329585.6008 -4472.8498 -4456.3458 LINE MINIMIZER BRACKET: DX 0.000563631 0.00112726 DU -1.45732 4.33479 DUDX -4808.73 -518.727 8167.02 PRESSURE: 1827 -4587.16 -117.19 -119.599 -117.19 -4585.14 -6.16746 -119.599 -6.16746 -4222.48 GPRESSURE: 1827 -4583.36 -114.029 -119.996 -113.114 -4581.82 -10.4102 -118.576 -5.2231 -4221.21 ENERGY: 1827 2554.3458 3601.8288 5594.3092 10.0755 -89975.8554 2038.3341 0.0000 0.0000 0.0000 -76176.9620 0.0000 -76176.9620 -76176.9620 0.0000 -4464.9311 -4462.1278 329585.6008 -4464.9311 -4462.1278 LINE MINIMIZER BRACKET: DX 0.000112726 0.00101454 DU -0.0105197 4.34531 DUDX -518.727 342.827 8167.02 PRESSURE: 1828 -4586.7 -116.943 -119.647 -116.943 -4585.15 -6.15345 -119.647 -6.15345 -4222.27 GPRESSURE: 1828 -4583.45 -113.919 -120.029 -113.09 -4582.28 -10.246 -118.545 -5.22458 -4221.36 ENERGY: 1828 2554.0806 3602.0929 5594.3311 10.0771 -89975.6183 2038.0831 0.0000 0.0000 0.0000 -76176.9535 0.0000 -76176.9535 -76176.9535 0.0000 -4464.7074 -4462.3595 329585.6008 -4464.7074 -4462.3595 LINE MINIMIZER BRACKET: DX 4.43033e-05 0.00101454 DU -0.00849271 4.34531 DUDX 3.93725 342.827 8167.02 PRESSURE: 1829 -4587.16 -117.19 -119.599 -117.19 -4585.14 -6.16747 -119.599 -6.16747 -4222.48 GPRESSURE: 1829 -4583.36 -114.029 -119.996 -113.114 -4581.82 -10.4102 -118.576 -5.2231 -4221.21 ENERGY: 1829 2554.3458 3601.8288 5594.3092 10.0755 -89975.8555 2038.3341 0.0000 0.0000 0.0000 -76176.9620 0.0000 -76176.9620 -76176.9620 0.0000 -4464.9311 -4462.1278 329585.6008 -4464.9311 -4462.1278 LINE MINIMIZER REDUCING GRADIENT FROM 7983.28 TO 7.98328 PRESSURE: 1830 -4599.13 -116.412 -119.096 -116.412 -4592.47 -4.01336 -119.096 -4.01336 -4231.04 GPRESSURE: 1830 -4583.78 -114.042 -119.549 -112.726 -4576.61 -8.70738 -118.753 -2.19062 -4216.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 2557.5448 3599.9986 5594.0343 10.0955 -89983.5493 2041.5007 0.0000 0.0000 0.0000 -76180.3754 0.0000 -76180.3754 -76180.3754 0.0000 -4474.2107 -4459.0603 329585.6008 -4474.2107 -4459.0603 PRESSURE: 1831 -4612.84 -115.655 -118.594 -115.655 -4601.58 -1.83982 -118.594 -1.83982 -4241.28 GPRESSURE: 1831 -4584.26 -114.066 -119.092 -112.353 -4571.39 -7.00569 -118.906 0.844471 -4212.42 ENERGY: 1831 2562.4499 3598.7717 5593.7974 10.1777 -89991.3177 2044.9101 0.0000 0.0000 0.0000 -76181.2109 0.0000 -76181.2109 -76181.2109 0.0000 -4485.2312 -4456.0210 329585.6008 -4485.2312 -4456.0210 PRESSURE: 1832 -4645.22 -114.123 -117.727 -114.123 -4625.5 2.7001 -117.727 2.7001 -4267.01 GPRESSURE: 1832 -4585.11 -114.111 -118.26 -111.559 -4561.32 -3.48536 -119.234 7.08673 -4203.95 ENERGY: 1832 2577.3949 3598.1294 5593.4389 10.5325 -90007.1950 2052.5136 0.0000 0.0000 0.0000 -76175.1857 0.0000 -76175.1857 -76175.1857 0.0000 -4512.5755 -4450.1259 329585.6008 -4512.5755 -4450.1259 LINE MINIMIZER BRACKET: DX 0.000588447 0.00117689 DU -0.835518 6.02513 DUDX -3671.94 667.493 9449.32 PRESSURE: 1833 -4610.57 -115.767 -118.664 -115.767 -4600.03 -2.16729 -118.664 -2.16729 -4239.55 GPRESSURE: 1833 -4584.22 -114.053 -119.155 -112.404 -4572.25 -7.25547 -118.875 0.380756 -4213.14 ENERGY: 1833 2561.5509 3598.9273 5593.8327 10.1604 -89990.0971 2044.3481 0.0000 0.0000 0.0000 -76181.2776 0.0000 -76181.2776 -76181.2776 0.0000 -4483.3838 -4456.5373 329585.6008 -4483.3838 -4456.5373 LINE MINIMIZER BRACKET: DX 0.000494361 9.40862e-05 DU -0.902267 0.0667489 DUDX -3671.94 -28.3789 667.493 PRESSURE: 1834 -4610.79 -115.757 -118.654 -115.757 -4600.15 -2.13296 -118.654 -2.13296 -4239.7 GPRESSURE: 1834 -4584.22 -114.054 -119.146 -112.4 -4572.13 -7.22894 -118.875 0.428767 -4213.05 ENERGY: 1834 2561.6389 3598.9111 5593.8292 10.1620 -89990.2031 2044.4040 0.0000 0.0000 0.0000 -76181.2580 0.0000 -76181.2580 -76181.2580 0.0000 -4483.5478 -4456.4672 329585.6008 -4483.5478 -4456.4672 LINE MINIMIZER BRACKET: DX 0.000494361 9.40862e-06 DU -0.902267 0.0196525 DUDX -3671.94 -28.3789 41.1727 PRESSURE: 1835 -4610.6 -115.765 -118.663 -115.765 -4600.04 -2.1635 -118.663 -2.1635 -4239.56 GPRESSURE: 1835 -4584.22 -114.052 -119.154 -112.403 -4572.24 -7.25238 -118.875 0.38596 -4213.13 ENERGY: 1835 2561.5597 3598.9257 5593.8324 10.1605 -89990.1081 2044.3537 0.0000 0.0000 0.0000 -76181.2761 0.0000 -76181.2761 -76181.2761 0.0000 -4483.4008 -4456.5308 329585.6008 -4483.4008 -4456.5308 LINE MINIMIZER BRACKET: DX 0.000494361 9.40862e-07 DU -0.902267 0.00148551 DUDX -3671.94 -28.3789 -21.422 PRESSURE: 1836 -4610.57 -115.767 -118.664 -115.767 -4600.03 -2.16729 -118.664 -2.16729 -4239.55 GPRESSURE: 1836 -4584.22 -114.053 -119.155 -112.404 -4572.25 -7.25545 -118.875 0.380757 -4213.14 ENERGY: 1836 2561.5509 3598.9273 5593.8327 10.1604 -89990.0971 2044.3481 0.0000 0.0000 0.0000 -76181.2776 0.0000 -76181.2776 -76181.2776 0.0000 -4483.3838 -4456.5373 329585.6008 -4483.3838 -4456.5373 LINE MINIMIZER REDUCING GRADIENT FROM 7399.33 TO 7.39933 PRESSURE: 1837 -4603.54 -111.263 -121.712 -111.263 -4598.74 -2.84501 -121.712 -2.84501 -4243.31 GPRESSURE: 1837 -4577.4 -111.393 -121.192 -109.423 -4571.18 -8.18041 -121.257 -0.532127 -4214.62 ENERGY: 1837 2561.6612 3598.7654 5593.6194 10.2538 -89996.0294 2047.1360 0.0000 0.0000 0.0000 -76184.5935 0.0000 -76184.5935 -76184.5935 0.0000 -4481.8627 -4454.3997 329585.6008 -4481.8627 -4454.3997 PRESSURE: 1838 -4597.94 -106.788 -124.757 -106.788 -4599.07 -3.47739 -124.757 -3.47739 -4248.71 GPRESSURE: 1838 -4570.56 -108.742 -123.202 -106.451 -4570.21 -9.08894 -123.6 -1.41333 -4216.31 ENERGY: 1838 2563.5486 3599.1077 5593.4303 10.3718 -90002.0319 2050.1247 0.0000 0.0000 0.0000 -76185.4488 0.0000 -76185.4488 -76185.4488 0.0000 -4481.9080 -4452.3578 329585.6008 -4481.9080 -4452.3578 PRESSURE: 1839 -4591.43 -97.8556 -130.766 -97.8556 -4604.39 -4.79088 -130.766 -4.79088 -4264.55 GPRESSURE: 1839 -4557.16 -103.427 -127.072 -100.498 -4568.38 -11.009 -128.078 -3.29329 -4220.41 ENERGY: 1839 2572.6648 3601.3054 5593.1251 10.6810 -90014.3572 2056.7463 0.0000 0.0000 0.0000 -76179.8347 0.0000 -76179.8347 -76179.8347 0.0000 -4486.7885 -4448.6478 329585.6008 -4486.7885 -4448.6478 LINE MINIMIZER BRACKET: DX 0.000615527 0.00123105 DU -0.855258 5.61415 DUDX -3437.41 541.449 8565.04 PRESSURE: 1840 -4598.59 -107.402 -124.325 -107.402 -4598.9 -3.39011 -124.325 -3.39011 -4247.86 GPRESSURE: 1840 -4571.47 -109.102 -122.916 -106.858 -4570.31 -8.96125 -123.269 -1.28996 -4216.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840 2563.1768 3599.0294 5593.4553 10.3538 -90001.1677 2049.6932 0.0000 0.0000 0.0000 -76185.4592 0.0000 -76185.4592 -76185.4592 0.0000 -4481.7860 -4452.6168 329585.6008 -4481.7860 -4452.6168 LINE MINIMIZER BRACKET: DX 0.000529227 8.62999e-05 DU -0.865656 0.0103985 DUDX -3437.41 -17.6667 541.449 PRESSURE: 1841 -4598.54 -107.324 -124.38 -107.324 -4598.92 -3.39788 -124.38 -3.39788 -4247.94 GPRESSURE: 1841 -4571.39 -109.05 -122.957 -106.8 -4570.3 -8.97263 -123.314 -1.30124 -4216.09 ENERGY: 1841 2563.2124 3599.0368 5593.4528 10.3556 -90001.2571 2049.7362 0.0000 0.0000 0.0000 -76185.4634 0.0000 -76185.4634 -76185.4634 0.0000 -4481.8004 -4452.5944 329585.6008 -4481.8004 -4452.5944 LINE MINIMIZER BRACKET: DX 8.62999e-06 7.76699e-05 DU -0.00422567 0.0146242 DUDX -17.6667 38.2233 541.449 PRESSURE: 1842 -4598.54 -107.333 -124.374 -107.333 -4598.92 -3.3946 -124.374 -3.3946 -4247.94 GPRESSURE: 1842 -4571.4 -109.056 -122.952 -106.806 -4570.31 -8.96888 -123.309 -1.29751 -4216.09 ENERGY: 1842 2563.2089 3599.0360 5593.4530 10.3554 -90001.2507 2049.7319 0.0000 0.0000 0.0000 -76185.4656 0.0000 -76185.4656 -76185.4656 0.0000 -4481.8019 -4452.5996 329585.6008 -4481.8019 -4452.5996 LINE MINIMIZER BRACKET: DX 7.76699e-06 8.62999e-07 DU -0.00636454 0.00213886 DUDX -17.6667 32.6258 38.2233 PRESSURE: 1843 -4598.55 -107.338 -124.366 -107.338 -4598.92 -3.39396 -124.366 -3.39396 -4247.94 GPRESSURE: 1843 -4571.41 -109.059 -122.946 -106.81 -4570.31 -8.9679 -123.303 -1.29649 -4216.1 ENERGY: 1843 2563.2056 3599.0353 5593.4533 10.3552 -90001.2448 2049.7280 0.0000 0.0000 0.0000 -76185.4674 0.0000 -76185.4674 -76185.4674 0.0000 -4481.8031 -4452.6042 329585.6008 -4481.8031 -4452.6042 LINE MINIMIZER BRACKET: DX 6.99029e-06 7.76699e-07 DU -0.00817652 0.00181199 DUDX -17.6667 27.5897 32.6258 PRESSURE: 1844 -4598.56 -107.344 -124.361 -107.344 -4598.92 -3.39441 -124.361 -3.39441 -4247.93 GPRESSURE: 1844 -4571.41 -109.063 -122.942 -106.814 -4570.31 -8.96796 -123.298 -1.29676 -4216.1 ENERGY: 1844 2563.2028 3599.0347 5593.4535 10.3551 -90001.2380 2049.7245 0.0000 0.0000 0.0000 -76185.4674 0.0000 -76185.4674 -76185.4674 0.0000 -4481.8024 -4452.6065 329585.6008 -4481.8024 -4452.6065 LINE MINIMIZER BRACKET: DX 6.29126e-06 6.99029e-07 DU -0.0082364 5.98734e-05 DUDX -17.6667 23.0759 27.5897 PRESSURE: 1845 -4598.55 -107.351 -124.359 -107.351 -4598.92 -3.39276 -124.359 -3.39276 -4247.92 GPRESSURE: 1845 -4571.42 -109.068 -122.941 -106.82 -4570.31 -8.966 -123.297 -1.29466 -4216.09 ENERGY: 1845 2563.2001 3599.0342 5593.4537 10.3549 -90001.2290 2049.7214 0.0000 0.0000 0.0000 -76185.4646 0.0000 -76185.4646 -76185.4646 0.0000 -4481.7984 -4452.6053 329585.6008 -4481.7984 -4452.6053 LINE MINIMIZER BRACKET: DX 6.29126e-07 6.99029e-07 DU -0.00280979 5.98734e-05 DUDX 18.9827 23.0759 27.5897 PRESSURE: 1846 -4598.56 -107.344 -124.361 -107.344 -4598.92 -3.39441 -124.361 -3.39441 -4247.93 GPRESSURE: 1846 -4571.41 -109.063 -122.942 -106.814 -4570.31 -8.96796 -123.298 -1.29676 -4216.1 ENERGY: 1846 2563.2028 3599.0347 5593.4535 10.3551 -90001.2380 2049.7245 0.0000 0.0000 0.0000 -76185.4674 0.0000 -76185.4674 -76185.4674 0.0000 -4481.8024 -4452.6065 329585.6008 -4481.8024 -4452.6065 LINE MINIMIZER REDUCING GRADIENT FROM 11356.1 TO 11.3561 PRESSURE: 1847 -4591.34 -106.883 -125.712 -106.883 -4584.05 -3.95062 -125.712 -3.95062 -4234.75 GPRESSURE: 1847 -4572.53 -109.742 -123.965 -106.688 -4565.17 -10.2599 -124.794 -1.89825 -4214.73 ENERGY: 1847 2560.8100 3599.5414 5593.2065 10.3592 -90007.2155 2053.2096 0.0000 0.0000 0.0000 -76190.0888 0.0000 -76190.0888 -76190.0888 0.0000 -4470.0482 -4450.8085 329585.6008 -4470.0482 -4450.8085 PRESSURE: 1848 -4586.45 -106.441 -127.093 -106.441 -4571.63 -4.54873 -127.093 -4.54873 -4223.76 GPRESSURE: 1848 -4573.73 -110.411 -124.979 -106.551 -4560.16 -11.6104 -126.262 -2.5435 -4213.42 ENERGY: 1848 2559.8205 3600.5641 5592.9838 10.3833 -90013.3964 2056.9970 0.0000 0.0000 0.0000 -76192.6476 0.0000 -76192.6476 -76192.6476 0.0000 -4460.6114 -4449.1031 329585.6008 -4460.6114 -4449.1031 PRESSURE: 1849 -4582.72 -105.7 -130.401 -105.7 -4553.74 -5.52445 -130.401 -5.52445 -4208.38 GPRESSURE: 1849 -4575.51 -111.82 -127.428 -106.335 -4550.18 -14.1163 -129.612 -3.64711 -4210.98 ENERGY: 1849 2562.0768 3604.1553 5592.6117 10.4922 -90026.0844 2065.5590 0.0000 0.0000 0.0000 -76191.1894 0.0000 -76191.1894 -76191.1894 0.0000 -4448.2812 -4445.5547 329585.6008 -4448.2812 -4445.5547 LINE MINIMIZER BRACKET: DX 0.00050456 0.00100912 DU -2.55884 1.45826 DUDX -7138.5 -2878.08 5810.76 PRESSURE: 1850 -4584.22 -106.153 -128.121 -106.153 -4564.63 -4.86188 -128.121 -4.86188 -4217.7 GPRESSURE: 1850 -4574.33 -110.852 -125.74 -106.45 -4556.82 -12.4241 -127.326 -2.90127 -4212.62 TIMING: 1850 CPU: 18.8531, 0.00950366/step Wall: 18.8531, 0.00950368/step, 0.00567581 hours remaining, 3622.230469 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 2559.9425 3601.5307 5592.8491 10.4105 -90017.5504 2059.6955 0.0000 0.0000 0.0000 -76193.1221 0.0000 -76193.1221 -76193.1221 0.0000 -4455.5187 -4447.9218 329585.6008 -4455.5187 -4447.9218 LINE MINIMIZER BRACKET: DX 0.000335903 0.000673217 DU -0.474436 1.9327 DUDX -2878.08 -13.5593 5810.76 PRESSURE: 1851 -4583.89 -106.093 -128.328 -106.093 -4563.34 -4.95839 -128.328 -4.95839 -4216.58 GPRESSURE: 1851 -4574.44 -110.935 -125.89 -106.426 -4556.14 -12.6227 -127.537 -3.00691 -4212.45 ENERGY: 1851 2560.0423 3601.7519 5592.8234 10.4171 -90018.3821 2060.2540 0.0000 0.0000 0.0000 -76193.0934 0.0000 -76193.0934 -76193.0934 0.0000 -4454.6061 -4447.6760 329585.6008 -4454.6061 -4447.6760 LINE MINIMIZER BRACKET: DX 0.000335903 6.73217e-05 DU -0.474436 0.0286923 DUDX -2878.08 -13.5593 563.43 PRESSURE: 1852 -4584.19 -106.144 -128.144 -106.144 -4564.49 -4.86956 -128.144 -4.86956 -4217.57 GPRESSURE: 1852 -4574.33 -110.857 -125.758 -106.444 -4556.74 -12.4419 -127.351 -2.9099 -4212.59 ENERGY: 1852 2559.9514 3601.5524 5592.8465 10.4112 -90017.6272 2059.7511 0.0000 0.0000 0.0000 -76193.1147 0.0000 -76193.1147 -76193.1147 0.0000 -4455.4183 -4447.8899 329585.6008 -4455.4183 -4447.8899 LINE MINIMIZER BRACKET: DX 0.000335903 6.73217e-06 DU -0.474436 0.00739024 DUDX -2878.08 -13.5593 44.1624 PRESSURE: 1853 -4584.22 -106.15 -128.123 -106.15 -4564.62 -4.85906 -128.123 -4.85906 -4217.7 GPRESSURE: 1853 -4574.32 -110.851 -125.741 -106.448 -4556.81 -12.4222 -127.329 -2.89843 -4212.63 ENERGY: 1853 2559.9434 3601.5329 5592.8488 10.4106 -90017.5609 2059.7010 0.0000 0.0000 0.0000 -76193.1241 0.0000 -76193.1241 -76193.1241 0.0000 -4455.5118 -4447.9217 329585.6008 -4455.5118 -4447.9217 LINE MINIMIZER BRACKET: DX 6.73217e-07 6.05895e-06 DU -0.00203732 0.00942756 DUDX -13.5593 -7.76349 44.1624 LINE MINIMIZER REDUCING GRADIENT FROM 10959.8 TO 10.9598 PRESSURE: 1854 -4574.38 -100.407 -126.101 -100.407 -4564.39 -5.09326 -126.101 -5.09326 -4210.09 GPRESSURE: 1854 -4566.15 -106.036 -123.114 -101.326 -4559.81 -12.6529 -125.533 -2.94836 -4209.83 ENERGY: 1854 2558.5114 3603.4017 5592.6105 10.3601 -90026.0738 2063.8308 0.0000 0.0000 0.0000 -76197.3593 0.0000 -76197.3593 -76197.3593 0.0000 -4449.6214 -4445.2654 329585.6008 -4449.6214 -4445.2654 PRESSURE: 1855 -4566.74 -94.6198 -124.174 -94.6198 -4566.64 -5.39132 -124.174 -5.39132 -4204.67 GPRESSURE: 1855 -4557.97 -101.13 -120.54 -96.1252 -4562.98 -12.9409 -123.801 -3.04506 -4207.06 ENERGY: 1855 2559.1222 3605.8078 5592.4031 10.3473 -90034.7161 2068.2787 0.0000 0.0000 0.0000 -76198.7570 0.0000 -76198.7570 -76198.7570 0.0000 -4446.0183 -4442.6696 329585.6008 -4446.0183 -4442.6696 PRESSURE: 1856 -4557.93 -83.2571 -120.356 -83.2571 -4577.88 -5.86763 -120.356 -5.86763 -4200.59 GPRESSURE: 1856 -4541.45 -91.3892 -115.337 -85.7983 -4569.13 -13.3744 -120.236 -3.0947 -4201.76 ENERGY: 1856 2566.4882 3612.2319 5592.0805 10.4330 -90052.2753 2078.2108 0.0000 0.0000 0.0000 -76192.8309 0.0000 -76192.8309 -76192.8309 0.0000 -4445.4671 -4437.4476 329585.6008 -4445.4671 -4437.4476 LINE MINIMIZER BRACKET: DX 0.000514385 0.00102877 DU -1.39773 5.92613 DUDX -5430.96 135.828 11427.3 PRESSURE: 1857 -4567.39 -95.2067 -124.361 -95.2067 -4566.31 -5.37429 -124.361 -5.37429 -4205.13 GPRESSURE: 1857 -4558.78 -101.632 -120.791 -96.6539 -4562.66 -12.9254 -123.971 -3.04899 -4207.35 ENERGY: 1857 2558.9691 3605.5431 5592.4225 10.3469 -90033.8473 2067.8190 0.0000 0.0000 0.0000 -76198.7468 0.0000 -76198.7468 -76198.7468 0.0000 -4446.2776 -4442.9282 329585.6008 -4446.2776 -4442.9282 LINE MINIMIZER BRACKET: DX 5.14385e-05 0.00102877 DU -0.0102455 5.92613 DUDX -422.86 135.828 11427.3 PRESSURE: 1858 -4566.89 -94.7375 -124.214 -94.7375 -4566.59 -5.38096 -124.214 -5.38096 -4204.77 GPRESSURE: 1858 -4558.16 -101.231 -120.593 -96.2307 -4562.93 -12.9314 -123.837 -3.03869 -4207.12 ENERGY: 1858 2559.0895 3605.7537 5592.4070 10.3471 -90034.5523 2068.1852 0.0000 0.0000 0.0000 -76198.7696 0.0000 -76198.7696 -76198.7696 0.0000 -4446.0835 -4442.7360 329585.6008 -4446.0835 -4442.7360 LINE MINIMIZER BRACKET: DX 4.10107e-05 1.04278e-05 DU -0.022877 0.0126315 DUDX -422.86 22.4714 135.828 PRESSURE: 1859 -4566.95 -94.7856 -124.235 -94.7856 -4566.58 -5.37656 -124.235 -5.37656 -4204.8 GPRESSURE: 1859 -4558.22 -101.272 -120.619 -96.2731 -4562.92 -12.9267 -123.857 -3.03629 -4207.14 ENERGY: 1859 2559.0769 3605.7325 5592.4086 10.3471 -90034.4876 2068.1485 0.0000 0.0000 0.0000 -76198.7741 0.0000 -76198.7741 -76198.7741 0.0000 -4446.1092 -4442.7621 329585.6008 -4446.1092 -4442.7621 LINE MINIMIZER BRACKET: DX 3.69096e-05 4.10107e-06 DU -0.0273008 0.00442377 DUDX -422.86 -22.1086 22.4714 PRESSURE: 1860 -4566.94 -94.7835 -124.233 -94.7835 -4566.58 -5.37642 -124.233 -5.37642 -4204.8 GPRESSURE: 1860 -4558.22 -101.27 -120.616 -96.2715 -4562.92 -12.9265 -123.854 -3.03584 -4207.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 2559.0782 3605.7346 5592.4084 10.3471 -90034.4941 2068.1522 0.0000 0.0000 0.0000 -76198.7736 0.0000 -76198.7736 -76198.7736 0.0000 -4446.1065 -4442.7594 329585.6008 -4446.1065 -4442.7594 LINE MINIMIZER BRACKET: DX 3.69096e-05 4.10107e-07 DU -0.0273008 0.000484409 DUDX -422.86 -22.1086 -17.6564 PRESSURE: 1861 -4566.95 -94.7856 -124.235 -94.7856 -4566.58 -5.37656 -124.235 -5.37656 -4204.8 GPRESSURE: 1861 -4558.22 -101.272 -120.619 -96.2731 -4562.92 -12.9267 -123.857 -3.0363 -4207.14 ENERGY: 1861 2559.0769 3605.7325 5592.4086 10.3471 -90034.4876 2068.1485 0.0000 0.0000 0.0000 -76198.7741 0.0000 -76198.7741 -76198.7741 0.0000 -4446.1092 -4442.7621 329585.6008 -4446.1092 -4442.7621 LINE MINIMIZER REDUCING GRADIENT FROM 10010.9 TO 10.0109 PRESSURE: 1862 -4568.48 -97.5661 -127.916 -97.5661 -4564.9 -2.1818 -127.916 -2.1818 -4207.98 GPRESSURE: 1862 -4556.81 -105.498 -124.006 -100.985 -4560.57 -8.83461 -127.777 0.257688 -4207.06 ENERGY: 1862 2558.2564 3608.8244 5592.1759 10.2919 -90044.5970 2072.3151 0.0000 0.0000 0.0000 -76202.7333 0.0000 -76202.7333 -76202.7333 0.0000 -4447.1231 -4441.4776 329585.6008 -4447.1231 -4441.4776 PRESSURE: 1863 -4572.11 -100.433 -131.64 -100.433 -4565.41 1.01975 -131.64 1.01975 -4213.33 GPRESSURE: 1863 -4555.49 -109.778 -127.391 -105.754 -4558.27 -4.72754 -131.698 3.57123 -4207.19 ENERGY: 1863 2559.3250 3612.5213 5591.9763 10.2621 -90054.8486 2076.7680 0.0000 0.0000 0.0000 -76203.9960 0.0000 -76203.9960 -76203.9960 0.0000 -4450.2862 -4440.3157 329585.6008 -4450.2862 -4440.3157 PRESSURE: 1864 -4585.49 -106.165 -139.182 -106.165 -4572.98 7.48587 -139.182 7.48587 -4230.15 GPRESSURE: 1864 -4552.97 -118.279 -134.132 -115.217 -4553.82 3.58723 -139.472 10.3271 -4207.73 ENERGY: 1864 2567.1302 3621.7331 5591.6756 10.2787 -90075.6686 2086.5968 0.0000 0.0000 0.0000 -76198.2542 0.0000 -76198.2542 -76198.2542 0.0000 -4462.8738 -4438.1749 329585.6008 -4462.8738 -4438.1749 LINE MINIMIZER BRACKET: DX 0.000533642 0.00106728 DU -1.26273 5.74183 DUDX -4888.04 260.354 10669.2 PRESSURE: 1865 -4571.67 -100.165 -131.273 -100.165 -4565.23 0.686567 -131.273 0.686567 -4212.69 GPRESSURE: 1865 -4555.63 -109.368 -127.058 -105.297 -4558.47 -5.15284 -131.311 3.22817 -4207.16 ENERGY: 1865 2559.1332 3612.1243 5591.9947 10.2639 -90053.8099 2076.3094 0.0000 0.0000 0.0000 -76203.9843 0.0000 -76203.9843 -76203.9843 0.0000 -4449.8652 -4440.4182 329585.6008 -4449.8652 -4440.4182 LINE MINIMIZER BRACKET: DX 5.33642e-05 0.00106728 DU -0.0116549 5.74183 DUDX -255.734 260.354 10669.2 PRESSURE: 1866 -4572 -100.365 -131.536 -100.365 -4565.34 0.934019 -131.536 0.934019 -4213.16 GPRESSURE: 1866 -4555.54 -109.672 -127.297 -105.634 -4558.3 -4.83847 -131.589 3.48269 -4207.18 ENERGY: 1866 2559.2710 3612.4127 5591.9813 10.2626 -90054.5639 2076.6430 0.0000 0.0000 0.0000 -76203.9933 0.0000 -76203.9933 -76203.9933 0.0000 -4450.1671 -4440.3406 329585.6008 -4450.1671 -4440.3406 LINE MINIMIZER BRACKET: DX 1.45101e-05 0.00106728 DU -0.00267182 5.74183 DUDX 119.977 260.354 10669.2 PRESSURE: 1867 -4572.11 -100.433 -131.64 -100.433 -4565.41 1.01976 -131.64 1.01976 -4213.33 GPRESSURE: 1867 -4555.49 -109.778 -127.391 -105.754 -4558.27 -4.72754 -131.698 3.57123 -4207.19 ENERGY: 1867 2559.3250 3612.5213 5591.9763 10.2621 -90054.8486 2076.7680 0.0000 0.0000 0.0000 -76203.9960 0.0000 -76203.9960 -76203.9960 0.0000 -4450.2862 -4440.3157 329585.6008 -4450.2862 -4440.3157 LINE MINIMIZER REDUCING GRADIENT FROM 10280.3 TO 10.2803 PRESSURE: 1868 -4565.46 -95.5816 -130.526 -95.5816 -4562.01 -2.60018 -130.526 -2.60018 -4208.82 GPRESSURE: 1868 -4550.01 -104.948 -126.352 -101.478 -4556.98 -7.09058 -130.983 0.408885 -4204.5 ENERGY: 1868 2557.6052 3614.6514 5591.7161 10.1681 -90063.0668 2080.8753 0.0000 0.0000 0.0000 -76208.0508 0.0000 -76208.0508 -76208.0508 0.0000 -4445.4331 -4437.1640 329585.6008 -4445.4331 -4437.1640 PRESSURE: 1869 -4560.94 -90.7669 -129.449 -90.7669 -4560.89 -6.22281 -129.449 -6.22281 -4206.54 GPRESSURE: 1869 -4544.52 -100.139 -125.275 -97.2258 -4555.72 -9.47002 -130.22 -2.75759 -4202.03 ENERGY: 1869 2557.5698 3617.3186 5591.4880 10.0904 -90071.4396 2085.2888 0.0000 0.0000 0.0000 -76209.6839 0.0000 -76209.6839 -76209.6839 0.0000 -4442.7891 -4434.0874 329585.6008 -4442.7891 -4434.0874 PRESSURE: 1870 -4557.97 -81.08 -127.675 -81.08 -4565.12 -13.46 -127.675 -13.46 -4208.15 GPRESSURE: 1870 -4533.15 -90.3904 -123.286 -88.592 -4552.93 -14.2578 -128.822 -9.0726 -4197.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 2562.5635 3624.2723 5591.1282 9.9835 -90088.3679 2095.0996 0.0000 0.0000 0.0000 -76205.3209 0.0000 -76205.3209 -76205.3209 0.0000 -4443.7458 -4427.7512 329585.6008 -4443.7458 -4427.7512 LINE MINIMIZER BRACKET: DX 0.000514518 0.00102904 DU -1.63317 4.36304 DUDX -5480.37 -646.302 9160.75 PRESSURE: 1871 -4560.26 -89.786 -129.259 -89.786 -4560.95 -6.95147 -129.259 -6.95147 -4206.34 GPRESSURE: 1871 -4543.38 -99.154 -125.076 -96.3532 -4555.48 -9.95491 -130.083 -3.39653 -4201.56 ENERGY: 1871 2557.7650 3617.9167 5591.4463 10.0768 -90073.1272 2086.2096 0.0000 0.0000 0.0000 -76209.7128 0.0000 -76209.7128 -76209.7128 0.0000 -4442.5177 -4433.4720 329585.6008 -4442.5177 -4433.4720 LINE MINIMIZER BRACKET: DX 0.000102904 0.000926132 DU -0.0288273 4.39186 DUDX -646.302 325.235 9160.75 PRESSURE: 1872 -4560.42 -90.0549 -129.312 -90.0549 -4560.93 -6.75309 -129.312 -6.75309 -4206.38 GPRESSURE: 1872 -4543.68 -99.4235 -125.131 -96.5925 -4555.55 -9.82172 -130.121 -3.22244 -4201.68 ENERGY: 1872 2557.7059 3617.7539 5591.4574 10.0804 -90072.6697 2085.9610 0.0000 0.0000 0.0000 -76209.7110 0.0000 -76209.7110 -76209.7110 0.0000 -4442.5778 -4433.6333 329585.6008 -4442.5778 -4433.6333 LINE MINIMIZER BRACKET: DX 2.76423e-05 0.000926132 DU -0.00171459 4.39186 DUDX 64.1457 325.235 9160.75 PRESSURE: 1873 -4560.26 -89.786 -129.259 -89.786 -4560.95 -6.95147 -129.259 -6.95147 -4206.34 GPRESSURE: 1873 -4543.38 -99.154 -125.076 -96.3532 -4555.48 -9.95491 -130.083 -3.39653 -4201.56 ENERGY: 1873 2557.7650 3617.9167 5591.4463 10.0768 -90073.1272 2086.2096 0.0000 0.0000 0.0000 -76209.7127 0.0000 -76209.7127 -76209.7127 0.0000 -4442.5177 -4433.4720 329585.6008 -4442.5177 -4433.4720 LINE MINIMIZER REDUCING GRADIENT FROM 10252.8 TO 10.2528 PRESSURE: 1874 -4550.65 -93.3261 -128.443 -93.3261 -4552.28 -4.97638 -128.443 -4.97638 -4195.9 GPRESSURE: 1874 -4541.43 -101.265 -124.092 -98.5094 -4551.71 -6.83344 -129.474 -1.58768 -4199.25 ENERGY: 1874 2555.7055 3617.8806 5591.1410 10.0475 -90079.0565 2090.6830 0.0000 0.0000 0.0000 -76213.5988 0.0000 -76213.5988 -76213.5988 0.0000 -4432.9423 -4430.8003 329585.6008 -4432.9423 -4430.8003 PRESSURE: 1875 -4543.16 -96.9509 -127.748 -96.9509 -4545.96 -3.02904 -127.748 -3.02904 -4187.73 GPRESSURE: 1875 -4539.45 -103.439 -123.153 -100.727 -4548.03 -3.73566 -128.894 0.206818 -4197.15 ENERGY: 1875 2555.3785 3618.5288 5590.8729 10.0449 -90085.1135 2095.4448 0.0000 0.0000 0.0000 -76214.8436 0.0000 -76214.8436 -76214.8436 0.0000 -4425.6154 -4428.2090 329585.6008 -4425.6154 -4428.2090 PRESSURE: 1876 -4534.68 -104.276 -126.576 -104.276 -4539.86 1.07062 -126.576 1.07062 -4177.99 GPRESSURE: 1876 -4535.56 -107.791 -121.273 -105.195 -4540.44 2.6956 -127.699 4.05632 -4193.22 ENERGY: 1876 2559.9401 3621.8819 5590.4487 10.1189 -90097.4827 2105.8901 0.0000 0.0000 0.0000 -76209.2030 0.0000 -76209.2030 -76209.2030 0.0000 -4417.5108 -4423.0748 329585.6008 -4417.5108 -4423.0748 LINE MINIMIZER BRACKET: DX 0.000510632 0.00102126 DU -1.24479 5.64062 DUDX -5024.88 236.339 10891.6 PRESSURE: 1877 -4543.8 -96.5783 -127.817 -96.5783 -4546.42 -3.2445 -127.817 -3.2445 -4188.42 GPRESSURE: 1877 -4539.63 -103.211 -123.248 -100.498 -4548.34 -4.06568 -128.956 0.00658121 -4197.32 ENERGY: 1877 2555.3332 3618.4331 5590.8980 10.0440 -90084.4734 2094.9553 0.0000 0.0000 0.0000 -76214.8099 0.0000 -76214.8099 -76214.8099 0.0000 -4426.2137 -4428.4319 329585.6008 -4426.2137 -4428.4319 LINE MINIMIZER BRACKET: DX 5.10632e-05 0.00102126 DU -0.0337285 5.64062 DUDX -291.638 236.339 10891.6 PRESSURE: 1878 -4543.24 -96.904 -127.763 -96.904 -4546.01 -3.05415 -127.763 -3.05415 -4187.81 GPRESSURE: 1878 -4539.47 -103.411 -123.172 -100.699 -4548.06 -3.77536 -128.909 0.184 -4197.16 ENERGY: 1878 2555.3716 3618.5158 5590.8762 10.0447 -90085.0239 2095.3801 0.0000 0.0000 0.0000 -76214.8355 0.0000 -76214.8355 -76214.8355 0.0000 -4425.6869 -4428.2325 329585.6008 -4425.6869 -4428.2325 LINE MINIMIZER BRACKET: DX 6.72801e-06 0.00102126 DU -0.00811942 5.64062 DUDX 166.753 236.339 10891.6 PRESSURE: 1879 -4543.16 -96.9509 -127.748 -96.9509 -4545.96 -3.02904 -127.748 -3.02904 -4187.73 GPRESSURE: 1879 -4539.45 -103.439 -123.153 -100.727 -4548.03 -3.73567 -128.894 0.20682 -4197.15 ENERGY: 1879 2555.3785 3618.5288 5590.8729 10.0449 -90085.1135 2095.4448 0.0000 0.0000 0.0000 -76214.8436 0.0000 -76214.8436 -76214.8436 0.0000 -4425.6154 -4428.2090 329585.6008 -4425.6154 -4428.2090 LINE MINIMIZER REDUCING GRADIENT FROM 7605.11 TO 7.60511 PRESSURE: 1880 -4534.65 -95.325 -128.5 -95.325 -4538.88 -3.40349 -128.5 -3.40349 -4183.57 GPRESSURE: 1880 -4536.69 -101.15 -125.073 -98.2831 -4542.29 -3.76879 -131.516 -2.03881 -4195.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880 2555.0271 3617.1789 5590.6982 10.0732 -90090.1391 2098.9807 0.0000 0.0000 0.0000 -76218.1809 0.0000 -76218.1809 -76218.1809 0.0000 -4419.0347 -4424.7795 329585.6008 -4419.0347 -4424.7795 PRESSURE: 1881 -4527.86 -93.7347 -129.315 -93.7347 -4533.59 -3.77925 -129.315 -3.77925 -4181.01 GPRESSURE: 1881 -4534.01 -98.8841 -127.003 -95.8687 -4536.58 -3.78135 -134.151 -4.24824 -4193.65 ENERGY: 1881 2556.2846 3616.3929 5590.5489 10.1180 -90095.2112 2102.7041 0.0000 0.0000 0.0000 -76219.1626 0.0000 -76219.1626 -76219.1626 0.0000 -4414.1535 -4421.4139 329585.6008 -4414.1535 -4421.4139 PRESSURE: 1882 -4519.31 -90.658 -131.042 -90.658 -4528.31 -4.68003 -131.042 -4.68003 -4180.8 GPRESSURE: 1882 -4528.74 -94.4177 -130.796 -91.0947 -4525.26 -3.88082 -139.351 -8.70313 -4190.54 ENERGY: 1882 2563.6183 3616.5123 5590.3262 10.2572 -90105.4978 2110.7388 0.0000 0.0000 0.0000 -76214.0451 0.0000 -76214.0451 -76214.0451 0.0000 -4409.4706 -4414.8489 329585.6008 -4409.4706 -4414.8489 LINE MINIMIZER BRACKET: DX 0.000589504 0.00117901 DU -0.981717 5.11747 DUDX -3629.02 352.516 8345.38 PRESSURE: 1883 -4528.49 -93.8935 -129.237 -93.8935 -4534.01 -3.7409 -129.237 -3.7409 -4181.19 GPRESSURE: 1883 -4534.3 -99.1114 -126.817 -96.1107 -4537.12 -3.77938 -133.894 -4.02883 -4193.82 ENERGY: 1883 2556.0866 3616.4462 5590.5627 10.1128 -90094.6989 2102.3231 0.0000 0.0000 0.0000 -76219.1675 0.0000 -76219.1675 -76219.1675 0.0000 -4414.5618 -4421.7441 329585.6008 -4414.5618 -4421.7441 LINE MINIMIZER BRACKET: DX 0.000530554 5.89504e-05 DU -0.986642 0.0049248 DUDX -3629.02 -45.9176 352.516 PRESSURE: 1884 -4528.39 -93.8679 -129.249 -93.8679 -4533.94 -3.74317 -129.249 -3.74317 -4181.15 GPRESSURE: 1884 -4534.25 -99.0734 -126.847 -96.0696 -4537.04 -3.77552 -133.938 -4.06294 -4193.78 ENERGY: 1884 2556.1205 3616.4363 5590.5603 10.1137 -90094.7937 2102.3905 0.0000 0.0000 0.0000 -76219.1724 0.0000 -76219.1724 -76219.1724 0.0000 -4414.4929 -4421.6905 329585.6008 -4414.4929 -4421.6905 LINE MINIMIZER BRACKET: DX 1.04545e-05 4.84959e-05 DU -0.0048332 0.009758 DUDX -45.9176 24.6605 352.516 PRESSURE: 1885 -4528.4 -93.8721 -129.247 -93.8721 -4533.95 -3.74149 -129.247 -3.74149 -4181.16 GPRESSURE: 1885 -4534.26 -99.0787 -126.843 -96.0751 -4537.05 -3.77445 -133.933 -4.05808 -4193.79 ENERGY: 1885 2556.1171 3616.4373 5590.5605 10.1136 -90094.7860 2102.3838 0.0000 0.0000 0.0000 -76219.1736 0.0000 -76219.1736 -76219.1736 0.0000 -4414.5017 -4421.6978 329585.6008 -4414.5017 -4421.6978 LINE MINIMIZER BRACKET: DX 9.40906e-06 1.04545e-06 DU -0.0060971 0.0012639 DUDX -45.9176 17.6084 24.6605 PRESSURE: 1886 -4528.4 -93.8749 -129.246 -93.8749 -4533.95 -3.74288 -129.246 -3.74288 -4181.16 GPRESSURE: 1886 -4534.26 -99.0823 -126.841 -96.0794 -4537.05 -3.77628 -133.929 -4.05661 -4193.79 ENERGY: 1886 2556.1140 3616.4382 5590.5607 10.1136 -90094.7736 2102.3777 0.0000 0.0000 0.0000 -76219.1694 0.0000 -76219.1694 -76219.1694 0.0000 -4414.5035 -4421.6982 329585.6008 -4414.5035 -4421.6982 LINE MINIMIZER BRACKET: DX 9.40906e-07 1.04545e-06 DU -0.00422116 0.0012639 DUDX 11.307 17.6084 24.6605 PRESSURE: 1887 -4528.4 -93.8721 -129.247 -93.8721 -4533.95 -3.74149 -129.247 -3.74149 -4181.16 GPRESSURE: 1887 -4534.26 -99.0787 -126.843 -96.0751 -4537.05 -3.77444 -133.933 -4.05808 -4193.79 ENERGY: 1887 2556.1171 3616.4373 5590.5605 10.1136 -90094.7860 2102.3838 0.0000 0.0000 0.0000 -76219.1736 0.0000 -76219.1736 -76219.1736 0.0000 -4414.5018 -4421.6978 329585.6008 -4414.5018 -4421.6978 LINE MINIMIZER REDUCING GRADIENT FROM 8057.7 TO 8.0577 PRESSURE: 1888 -4524 -92.2441 -127.306 -92.2441 -4537.01 -5.0322 -127.306 -5.0322 -4179.89 GPRESSURE: 1888 -4527.93 -96.4251 -124.547 -93.3459 -4536.72 -3.43443 -132.549 -5.42128 -4186.56 ENERGY: 1888 2557.8790 3614.5743 5590.4227 10.1294 -90101.1198 2105.1390 0.0000 0.0000 0.0000 -76222.9755 0.0000 -76222.9755 -76222.9755 0.0000 -4413.6352 -4417.0712 329585.6008 -4413.6352 -4417.0712 PRESSURE: 1889 -4521.15 -90.6249 -125.334 -90.6249 -4541.65 -6.29733 -125.334 -6.29733 -4180.05 GPRESSURE: 1889 -4521.48 -93.7666 -122.155 -90.6174 -4536.26 -3.05058 -131.058 -6.74359 -4179.24 ENERGY: 1889 2560.7875 3613.0912 5590.3126 10.1633 -90107.3773 2108.0855 0.0000 0.0000 0.0000 -76224.9372 0.0000 -76224.9372 -76224.9372 0.0000 -4414.2838 -4412.3276 329585.6008 -4414.2838 -4412.3276 PRESSURE: 1890 -4520.69 -87.6529 -121.555 -87.6529 -4556.35 -9.06883 -121.555 -9.06883 -4185.67 GPRESSURE: 1890 -4508.9 -88.6861 -117.32 -85.3915 -4535.68 -2.51422 -128.028 -9.56705 -4165.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 2570.0491 3611.2646 5590.1743 10.2855 -90120.3363 2114.5720 0.0000 0.0000 0.0000 -76223.9909 0.0000 -76223.9909 -76223.9909 0.0000 -4420.9015 -4403.2889 329585.6008 -4420.9015 -4403.2889 LINE MINIMIZER BRACKET: DX 0.000569912 0.00113982 DU -1.96174 0.946356 DUDX -5061.72 -2058.21 3986.38 PRESSURE: 1891 -4520.24 -89.5617 -123.996 -89.5617 -4546.11 -7.26452 -123.996 -7.26452 -4181.36 GPRESSURE: 1891 -4517.01 -91.9583 -120.474 -88.7562 -4536.06 -2.84296 -130.023 -7.73518 -4174.28 ENERGY: 1891 2563.5600 3612.2662 5590.2508 10.1986 -90111.9915 2110.3044 0.0000 0.0000 0.0000 -76225.4115 0.0000 -76225.4115 -76225.4115 0.0000 -4415.9053 -4409.1178 329585.6008 -4415.9053 -4409.1178 LINE MINIMIZER BRACKET: DX 0.000406096 0.000733728 DU -0.47428 1.42064 DUDX -2058.21 88.4613 3986.38 PRESSURE: 1892 -4520.3 -89.6609 -124.132 -89.6609 -4545.64 -7.17385 -124.132 -7.17385 -4181.19 GPRESSURE: 1892 -4517.46 -92.1317 -120.645 -88.9374 -4536.09 -2.86915 -130.129 -7.64292 -4174.77 ENERGY: 1892 2563.2565 3612.3401 5590.2564 10.1947 -90111.5313 2110.0779 0.0000 0.0000 0.0000 -76225.4058 0.0000 -76225.4058 -76225.4058 0.0000 -4415.7080 -4409.4398 329585.6008 -4415.7080 -4409.4398 LINE MINIMIZER BRACKET: DX 4.06096e-05 0.000733728 DU -0.00572614 1.42064 DUDX -126.533 88.4613 3986.38 PRESSURE: 1893 -4520.24 -89.5915 -124.025 -89.5915 -4546.03 -7.24719 -124.025 -7.24719 -4181.33 GPRESSURE: 1893 -4517.09 -92.0027 -120.509 -88.8027 -4536.07 -2.84799 -130.046 -7.71774 -4174.38 ENERGY: 1893 2563.5010 3612.2803 5590.2519 10.1978 -90111.9037 2110.2606 0.0000 0.0000 0.0000 -76225.4120 0.0000 -76225.4120 -76225.4120 0.0000 -4415.8677 -4409.1812 329585.6008 -4415.8677 -4409.1812 LINE MINIMIZER BRACKET: DX 3.27819e-05 7.8277e-06 DU -0.00621015 0.000484015 DUDX -126.533 46.9488 88.4613 PRESSURE: 1894 -4520.25 -89.5931 -124.031 -89.5931 -4545.99 -7.2378 -124.031 -7.2378 -4181.32 GPRESSURE: 1894 -4517.13 -92.0102 -120.519 -88.8107 -4536.07 -2.84811 -130.05 -7.70767 -4174.42 ENERGY: 1894 2563.4764 3612.2862 5590.2523 10.1975 -90111.8677 2110.2423 0.0000 0.0000 0.0000 -76225.4129 0.0000 -76225.4129 -76225.4129 0.0000 -4415.8530 -4409.2084 329585.6008 -4415.8530 -4409.2084 LINE MINIMIZER BRACKET: DX 2.95037e-05 3.27819e-06 DU -0.00712116 0.000911007 DUDX -126.533 29.5506 46.9488 PRESSURE: 1895 -4520.26 -89.6026 -124.042 -89.6026 -4545.95 -7.2356 -124.042 -7.2356 -4181.31 GPRESSURE: 1895 -4517.17 -92.0253 -120.533 -88.826 -4536.07 -2.85458 -130.059 -7.70485 -4174.46 ENERGY: 1895 2563.4543 3612.2916 5590.2527 10.1972 -90111.8343 2110.2259 0.0000 0.0000 0.0000 -76225.4126 0.0000 -76225.4126 -76225.4126 0.0000 -4415.8386 -4409.2319 329585.6008 -4415.8386 -4409.2319 LINE MINIMIZER BRACKET: DX 2.95037e-06 3.27819e-06 DU -0.000293486 0.000911007 DUDX 13.906 29.5506 46.9488 PRESSURE: 1896 -4520.25 -89.5931 -124.031 -89.5931 -4545.99 -7.2378 -124.031 -7.2378 -4181.32 GPRESSURE: 1896 -4517.13 -92.0102 -120.519 -88.8107 -4536.07 -2.84811 -130.05 -7.70767 -4174.42 ENERGY: 1896 2563.4764 3612.2862 5590.2523 10.1975 -90111.8677 2110.2423 0.0000 0.0000 0.0000 -76225.4129 0.0000 -76225.4129 -76225.4129 0.0000 -4415.8530 -4409.2084 329585.6008 -4415.8530 -4409.2084 LINE MINIMIZER REDUCING GRADIENT FROM 14191.5 TO 14.1915 PRESSURE: 1897 -4530.13 -97.2449 -127.036 -97.2449 -4541.99 -3.7157 -127.036 -3.7157 -4186.12 GPRESSURE: 1897 -4520.66 -97.0678 -120.647 -94.0368 -4527.21 3.30503 -131.194 -3.48718 -4173.01 ENERGY: 1897 2564.6975 3609.9039 5589.9407 10.2275 -90119.7852 2114.4186 0.0000 0.0000 0.0000 -76230.5970 0.0000 -76230.5970 -76230.5970 0.0000 -4419.4139 -4406.9582 329585.6008 -4419.4139 -4406.9582 PRESSURE: 1898 -4542.68 -104.916 -129.947 -104.916 -4541.04 -0.086445 -129.947 -0.086445 -4193.84 GPRESSURE: 1898 -4523.97 -102.098 -120.584 -99.2405 -4518.38 9.56312 -132.124 0.84126 -4171.74 ENERGY: 1898 2568.8871 3608.2426 5589.6625 10.2783 -90127.6454 2118.9568 0.0000 0.0000 0.0000 -76231.6179 0.0000 -76231.6179 -76231.6179 0.0000 -4425.8529 -4404.6939 329585.6008 -4425.8529 -4404.6939 PRESSURE: 1899 -4576.76 -120.629 -135.634 -120.629 -4548.55 6.87143 -135.634 6.87143 -4218.43 GPRESSURE: 1899 -4530.95 -112.384 -120.035 -109.884 -4501.18 21.7871 -133.527 9.2291 -4169.95 ENERGY: 1899 2586.2314 3607.0842 5589.2061 10.4432 -90143.6952 2129.1670 0.0000 0.0000 0.0000 -76221.5632 0.0000 -76221.5632 -76221.5632 0.0000 -4447.9157 -4400.6918 329585.6008 -4447.9157 -4400.6918 LINE MINIMIZER BRACKET: DX 0.00049939 0.000998781 DU -1.02095 10.0548 DUDX -6177.43 1881 18189.7 PRESSURE: 1900 -4539.35 -103.079 -129.269 -103.079 -4540.95 -0.949904 -129.269 -0.949904 -4191.7 GPRESSURE: 1900 -4523.11 -100.896 -120.629 -98.0022 -4520.45 8.06879 -131.932 -0.190469 -4172.01 TIMING: 1900 CPU: 19.3301, 0.0095412/step Wall: 19.3301, 0.0095412/step, 0.0055657 hours remaining, 3622.230469 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 2567.6123 3608.5750 5589.7261 10.2642 -90125.7265 2117.8359 0.0000 0.0000 0.0000 -76231.7130 0.0000 -76231.7130 -76231.7130 0.0000 -4424.0008 -4405.1889 329585.6008 -4424.0008 -4405.1889 LINE MINIMIZER BRACKET: DX 0.000379739 0.000119651 DU -1.11601 0.095059 DUDX -6177.43 -54.6184 1881 PRESSURE: 1901 -4539.67 -103.267 -129.344 -103.267 -4540.91 -0.874098 -129.344 -0.874098 -4191.9 GPRESSURE: 1901 -4523.19 -101.021 -120.632 -98.131 -4520.2 8.20735 -131.958 -0.0989138 -4171.98 ENERGY: 1901 2567.7321 3608.5399 5589.7197 10.2656 -90125.9048 2117.9471 0.0000 0.0000 0.0000 -76231.7006 0.0000 -76231.7006 -76231.7006 0.0000 -4424.1625 -4405.1233 329585.6008 -4424.1625 -4405.1233 LINE MINIMIZER BRACKET: DX 0.000379739 1.19651e-05 DU -1.11601 0.0124394 DUDX -6177.43 -54.6184 138.771 PRESSURE: 1902 -4539.38 -103.096 -129.273 -103.096 -4540.95 -0.944137 -129.273 -0.944137 -4191.72 GPRESSURE: 1902 -4523.11 -100.907 -120.626 -98.0132 -4520.43 8.08106 -131.931 -0.183005 -4172.01 ENERGY: 1902 2567.6242 3608.5715 5589.7255 10.2644 -90125.7460 2117.8470 0.0000 0.0000 0.0000 -76231.7135 0.0000 -76231.7135 -76231.7135 0.0000 -4424.0188 -4405.1843 329585.6008 -4424.0188 -4405.1843 LINE MINIMIZER BRACKET: DX 1.19651e-06 1.07686e-05 DU -0.000483706 0.0129231 DUDX -54.6184 -35.2657 138.771 PRESSURE: 1903 -4539.41 -103.113 -129.279 -103.113 -4540.95 -0.934633 -129.279 -0.934633 -4191.75 GPRESSURE: 1903 -4523.13 -100.919 -120.625 -98.0255 -4520.4 8.09595 -131.932 -0.172154 -4172.01 ENERGY: 1903 2567.6349 3608.5683 5589.7249 10.2645 -90125.7638 2117.8570 0.0000 0.0000 0.0000 -76231.7142 0.0000 -76231.7142 -76231.7142 0.0000 -4424.0354 -4405.1804 329585.6008 -4424.0354 -4405.1804 LINE MINIMIZER BRACKET: DX 1.07686e-06 9.69173e-06 DU -0.000740452 0.0136635 DUDX -35.2657 -17.8671 138.771 PRESSURE: 1904 -4539.44 -103.13 -129.287 -103.13 -4540.95 -0.926912 -129.287 -0.926912 -4191.76 GPRESSURE: 1904 -4523.13 -100.93 -120.628 -98.0371 -4520.38 8.10875 -131.936 -0.162816 -4172.01 ENERGY: 1904 2567.6446 3608.5654 5589.7244 10.2646 -90125.7784 2117.8660 0.0000 0.0000 0.0000 -76231.7134 0.0000 -76231.7134 -76231.7134 0.0000 -4424.0486 -4405.1754 329585.6008 -4424.0486 -4405.1754 LINE MINIMIZER BRACKET: DX 1.07686e-06 9.69173e-07 DU -0.000740452 0.000831695 DUDX -35.2657 -17.8671 -2.26116 PRESSURE: 1905 -4539.41 -103.113 -129.279 -103.113 -4540.95 -0.93463 -129.279 -0.93463 -4191.75 GPRESSURE: 1905 -4523.13 -100.919 -120.625 -98.0255 -4520.4 8.09596 -131.932 -0.172163 -4172.01 ENERGY: 1905 2567.6349 3608.5683 5589.7249 10.2645 -90125.7638 2117.8570 0.0000 0.0000 0.0000 -76231.7142 0.0000 -76231.7142 -76231.7142 0.0000 -4424.0354 -4405.1804 329585.6008 -4424.0354 -4405.1804 LINE MINIMIZER REDUCING GRADIENT FROM 10666.4 TO 10.6664 PRESSURE: 1906 -4530.12 -101.285 -126.602 -101.285 -4540.66 -2.18312 -126.602 -2.18312 -4186.8 GPRESSURE: 1906 -4514.14 -98.4786 -116.952 -95.9467 -4522.25 6.63454 -128.767 -3.34643 -4171.12 ENERGY: 1906 2565.8220 3606.8066 5589.4122 10.2492 -90130.0788 2121.4308 0.0000 0.0000 0.0000 -76236.3580 0.0000 -76236.3580 -76236.3580 0.0000 -4419.1960 -4402.5024 329585.6008 -4419.1960 -4402.5024 PRESSURE: 1907 -4523.14 -99.6304 -124.036 -99.6304 -4542.89 -3.56528 -124.036 -3.56528 -4184.07 GPRESSURE: 1907 -4505.21 -96.1883 -113.333 -94.0343 -4524.27 5.06352 -125.638 -6.63045 -4170.29 ENERGY: 1907 2566.1213 3605.7036 5589.1268 10.2643 -90134.4412 2125.2637 0.0000 0.0000 0.0000 -76237.9615 0.0000 -76237.9615 -76237.9615 0.0000 -4416.6995 -4399.9259 329585.6008 -4416.6995 -4399.9259 PRESSURE: 1908 -4516.34 -96.4588 -118.883 -96.4588 -4554.61 -6.41153 -118.883 -6.41153 -4185.36 GPRESSURE: 1908 -4487.76 -91.7118 -105.911 -90.264 -4528.62 1.92094 -119.175 -13.2086 -4168.95 ENERGY: 1908 2573.0750 3605.4745 5588.6373 10.3859 -90143.3498 2133.7265 0.0000 0.0000 0.0000 -76232.0507 0.0000 -76232.0507 -76232.0507 0.0000 -4418.7692 -4395.1078 329585.6008 -4418.7692 -4395.1078 LINE MINIMIZER BRACKET: DX 0.000575831 0.00115166 DU -1.60352 5.91086 DUDX -5412.51 -146.977 10450.4 PRESSURE: 1909 -4522.07 -99.324 -123.53 -99.324 -4543.59 -3.87487 -123.53 -3.87487 -4183.78 GPRESSURE: 1909 -4503.49 -95.753 -112.612 -93.6713 -4524.65 4.72008 -125.012 -7.31628 -4170.12 ENERGY: 1909 2566.4348 3605.5621 5589.0730 10.2709 -90135.3171 2126.0618 0.0000 0.0000 0.0000 -76237.9144 0.0000 -76237.9144 -76237.9144 0.0000 -4416.4783 -4399.4199 329585.6008 -4416.4783 -4399.4199 LINE MINIMIZER BRACKET: DX 0.000575831 0.000115166 DU -1.60352 0.0470999 DUDX -5412.51 -146.977 908.154 PRESSURE: 1910 -4522.99 -99.5931 -123.958 -99.5931 -4542.99 -3.60281 -123.958 -3.60281 -4184.04 GPRESSURE: 1910 -4504.97 -96.1344 -113.226 -93.9896 -4524.33 5.02178 -125.544 -6.71707 -4170.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 2566.1578 3605.6834 5589.1196 10.2651 -90134.5610 2125.3686 0.0000 0.0000 0.0000 -76237.9664 0.0000 -76237.9664 -76237.9664 0.0000 -4416.6699 -4399.8632 329585.6008 -4416.6699 -4399.8632 LINE MINIMIZER BRACKET: DX 1.52233e-05 9.99429e-05 DU -0.0048903 0.0519902 DUDX -146.977 -7.57612 908.154 LINE MINIMIZER REDUCING GRADIENT FROM 9936.29 TO 9.93629 PRESSURE: 1911 -4525.91 -103.427 -125.968 -103.427 -4534.36 -0.712144 -125.968 -0.712144 -4178.48 GPRESSURE: 1911 -4508.4 -102.76 -116.498 -100.337 -4517.49 6.25072 -128.906 -5.30128 -4164.59 ENERGY: 1911 2564.0892 3606.8370 5588.7540 10.1870 -90140.6211 2128.3585 0.0000 0.0000 0.0000 -76242.3952 0.0000 -76242.3952 -76242.3952 0.0000 -4412.9163 -4396.8244 329585.6008 -4412.9163 -4396.8244 PRESSURE: 1912 -4531.2 -107.214 -128.121 -107.214 -4528.13 2.0903 -128.121 2.0903 -4175.06 GPRESSURE: 1912 -4512.12 -109.314 -119.839 -106.614 -4510.94 7.39998 -132.34 -3.96993 -4159.06 ENERGY: 1912 2563.9467 3608.5475 5588.4242 10.1480 -90146.8045 2131.5546 0.0000 0.0000 0.0000 -76244.1834 0.0000 -76244.1834 -76244.1834 0.0000 -4411.4651 -4394.0399 329585.6008 -4411.4651 -4394.0399 PRESSURE: 1913 -4548.58 -115.253 -132.462 -115.253 -4522.04 7.71674 -132.462 7.71674 -4174.32 GPRESSURE: 1913 -4520.16 -122.836 -126.373 -119.51 -4497.95 9.77191 -139.032 -1.24329 -4148.17 ENERGY: 1913 2569.4400 3613.6390 5587.8722 10.1881 -90159.1312 2138.5776 0.0000 0.0000 0.0000 -76239.4143 0.0000 -76239.4143 -76239.4143 0.0000 -4414.9804 -4388.7579 329585.6008 -4414.9804 -4388.7579 LINE MINIMIZER BRACKET: DX 0.000587359 0.00117472 DU -1.78825 4.76911 DUDX -5296.63 -655.068 8660.22 PRESSURE: 1914 -4532.56 -107.999 -128.586 -107.999 -4527.12 2.66324 -128.586 2.66324 -4174.6 GPRESSURE: 1914 -4512.92 -110.652 -120.536 -107.886 -4509.61 7.64371 -133.05 -3.68683 -4157.94 ENERGY: 1914 2564.1492 3608.9565 5588.3625 10.1449 -90148.0346 2132.2189 0.0000 0.0000 0.0000 -76244.2026 0.0000 -76244.2026 -76244.2026 0.0000 -4411.4258 -4393.4899 329585.6008 -4411.4258 -4393.4899 LINE MINIMIZER BRACKET: DX 0.000117472 0.00105725 DU -0.0191653 4.78827 DUDX -655.068 274.061 8660.22 PRESSURE: 1915 -4532.12 -107.76 -128.432 -107.76 -4527.41 2.48141 -128.432 2.48141 -4174.74 GPRESSURE: 1915 -4512.66 -110.24 -120.31 -107.495 -4510.01 7.56514 -132.819 -3.77844 -4158.3 ENERGY: 1915 2564.0774 3608.8259 5588.3817 10.1457 -90147.6448 2132.0098 0.0000 0.0000 0.0000 -76244.2043 0.0000 -76244.2043 -76244.2043 0.0000 -4411.4238 -4393.6567 329585.6008 -4411.4238 -4393.6567 LINE MINIMIZER BRACKET: DX 8.06536e-05 3.68181e-05 DU -0.020855 0.00168969 DUDX -655.068 -17.3374 274.061 PRESSURE: 1916 -4532.18 -107.795 -128.454 -107.795 -4527.37 2.50346 -128.454 2.50346 -4174.72 GPRESSURE: 1916 -4512.7 -110.298 -120.341 -107.551 -4509.96 7.57318 -132.851 -3.76889 -4158.24 ENERGY: 1916 2564.0868 3608.8437 5588.3791 10.1456 -90147.6969 2132.0384 0.0000 0.0000 0.0000 -76244.2033 0.0000 -76244.2033 -76244.2033 0.0000 -4411.4221 -4393.6325 329585.6008 -4411.4221 -4393.6325 LINE MINIMIZER BRACKET: DX 8.06536e-05 5.04767e-06 DU -0.020855 0.000941331 DUDX -655.068 -17.3374 22.6092 PRESSURE: 1917 -4532.13 -107.762 -128.433 -107.762 -4527.41 2.48231 -128.433 2.48231 -4174.74 GPRESSURE: 1917 -4512.67 -110.245 -120.312 -107.499 -4510.01 7.56452 -132.821 -3.77884 -4158.29 ENERGY: 1917 2564.0784 3608.8277 5588.3814 10.1457 -90147.6526 2132.0126 0.0000 0.0000 0.0000 -76244.2068 0.0000 -76244.2068 -76244.2068 0.0000 -4411.4267 -4393.6575 329585.6008 -4411.4267 -4393.6575 LINE MINIMIZER BRACKET: DX 5.04767e-07 4.5429e-06 DU -0.00248524 0.00342657 DUDX -17.3374 -13.34 22.6092 PRESSURE: 1918 -4532.13 -107.768 -128.438 -107.768 -4527.41 2.48701 -128.438 2.48701 -4174.74 GPRESSURE: 1918 -4512.67 -110.252 -120.318 -107.507 -4510.01 7.56805 -132.827 -3.77508 -4158.29 ENERGY: 1918 2564.0792 3608.8293 5588.3812 10.1457 -90147.6566 2132.0152 0.0000 0.0000 0.0000 -76244.2060 0.0000 -76244.2060 -76244.2060 0.0000 -4411.4258 -4393.6546 329585.6008 -4411.4258 -4393.6546 LINE MINIMIZER BRACKET: DX 5.04767e-07 4.5429e-07 DU -0.00248524 0.000761683 DUDX -17.3374 -13.34 -9.73528 PRESSURE: 1919 -4532.13 -107.762 -128.433 -107.762 -4527.41 2.4823 -128.433 2.4823 -4174.74 GPRESSURE: 1919 -4512.67 -110.245 -120.312 -107.499 -4510.01 7.56452 -132.821 -3.77884 -4158.29 ENERGY: 1919 2564.0784 3608.8277 5588.3814 10.1457 -90147.6526 2132.0126 0.0000 0.0000 0.0000 -76244.2068 0.0000 -76244.2068 -76244.2068 0.0000 -4411.4267 -4393.6574 329585.6008 -4411.4267 -4393.6574 LINE MINIMIZER REDUCING GRADIENT FROM 11981.9 TO 11.9819 PRESSURE: 1920 -4527.72 -101.102 -122.94 -101.102 -4529.21 -1.92943 -122.94 -1.92943 -4176.95 GPRESSURE: 1920 -4507.44 -105.43 -115.846 -101.822 -4512.18 3.89096 -127.809 -7.44385 -4159.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920 2563.6133 3611.5919 5587.8893 10.0528 -90157.4331 2135.3564 0.0000 0.0000 0.0000 -76248.9295 0.0000 -76248.9295 -76248.9295 0.0000 -4411.2940 -4393.1755 329585.6008 -4411.2940 -4393.1755 PRESSURE: 1921 -4525.99 -94.5214 -117.558 -94.5214 -4533.64 -6.45067 -117.558 -6.45067 -4181.56 GPRESSURE: 1921 -4502.39 -100.635 -111.407 -96.1639 -4514.49 0.126135 -122.823 -11.2117 -4161.58 ENERGY: 1921 2565.5466 3614.9491 5587.4425 10.0017 -90167.1720 2138.9313 0.0000 0.0000 0.0000 -76250.3009 0.0000 -76250.3009 -76250.3009 0.0000 -4413.7284 -4392.8176 329585.6008 -4413.7284 -4392.8176 PRESSURE: 1922 -4531.01 -81.7221 -106.858 -81.7221 -4550.37 -15.5738 -106.858 -15.5738 -4198.5 GPRESSURE: 1922 -4493.27 -91.2778 -102.39 -85.0696 -4519.56 -7.41298 -112.718 -18.8055 -4165.61 ENERGY: 1922 2576.6494 3623.4455 5586.6863 10.0221 -90186.8109 2146.7902 0.0000 0.0000 0.0000 -76243.2173 0.0000 -76243.2173 -76243.2173 0.0000 -4426.6260 -4392.8142 329585.6008 -4426.6260 -4392.8142 LINE MINIMIZER BRACKET: DX 0.000529795 0.00105959 DU -1.37142 7.08359 DUDX -5808.07 385.87 12882.3 PRESSURE: 1923 -4526.04 -95.1709 -118.098 -95.1709 -4533.03 -6.01061 -118.098 -6.01061 -4180.95 GPRESSURE: 1923 -4502.88 -101.11 -111.857 -96.7259 -4514.2 0.489915 -123.327 -10.848 -4161.37 ENERGY: 1923 2565.2451 3614.5867 5587.4851 10.0049 -90166.1766 2138.5633 0.0000 0.0000 0.0000 -76250.2915 0.0000 -76250.2915 -76250.2915 0.0000 -4413.3421 -4392.8193 329585.6008 -4413.3421 -4392.8193 LINE MINIMIZER BRACKET: DX 5.29795e-05 0.00105959 DU -0.00938273 7.08359 DUDX -234.693 385.87 12882.3 PRESSURE: 1924 -4526.03 -94.7388 -117.749 -94.7388 -4533.43 -6.29025 -117.749 -6.29025 -4181.35 GPRESSURE: 1924 -4502.58 -100.793 -111.567 -96.3498 -4514.39 0.260102 -123.003 -11.078 -4161.51 ENERGY: 1924 2565.4406 3614.8242 5587.4570 10.0027 -90166.8381 2138.8049 0.0000 0.0000 0.0000 -76250.3087 0.0000 -76250.3087 -76250.3087 0.0000 -4413.6016 -4392.8267 329585.6008 -4413.6016 -4392.8267 LINE MINIMIZER BRACKET: DX 3.4823e-05 1.81565e-05 DU -0.0172043 0.00782158 DUDX -234.693 173.087 385.87 PRESSURE: 1925 -4526.05 -94.798 -117.805 -94.798 -4533.39 -6.25214 -117.805 -6.25214 -4181.3 GPRESSURE: 1925 -4502.63 -100.837 -111.616 -96.4022 -4514.38 0.291364 -123.055 -11.0465 -4161.5 ENERGY: 1925 2565.4146 3614.7933 5587.4607 10.0030 -90166.7624 2138.7735 0.0000 0.0000 0.0000 -76250.3173 0.0000 -76250.3173 -76250.3173 0.0000 -4413.5791 -4392.8374 329585.6008 -4413.5791 -4392.8374 LINE MINIMIZER BRACKET: DX 3.03056e-05 4.51736e-06 DU -0.025822 0.00861769 DUDX -234.693 120.192 173.087 PRESSURE: 1926 -4526.04 -94.8377 -117.838 -94.8377 -4533.36 -6.23257 -117.838 -6.23257 -4181.27 GPRESSURE: 1926 -4502.65 -100.867 -111.644 -96.4371 -4514.37 0.306793 -123.086 -11.0307 -4161.49 ENERGY: 1926 2565.3973 3614.7725 5587.4631 10.0032 -90166.7036 2138.7524 0.0000 0.0000 0.0000 -76250.3151 0.0000 -76250.3151 -76250.3151 0.0000 -4413.5548 -4392.8354 329585.6008 -4413.5548 -4392.8354 LINE MINIMIZER BRACKET: DX 3.03056e-06 4.51736e-06 DU -0.00225218 0.00861769 DUDX 84.6842 120.192 173.087 PRESSURE: 1927 -4526.05 -94.798 -117.805 -94.798 -4533.39 -6.25214 -117.805 -6.25214 -4181.3 GPRESSURE: 1927 -4502.63 -100.837 -111.616 -96.4022 -4514.38 0.291363 -123.055 -11.0465 -4161.5 ENERGY: 1927 2565.4146 3614.7933 5587.4607 10.0030 -90166.7623 2138.7735 0.0000 0.0000 0.0000 -76250.3173 0.0000 -76250.3173 -76250.3173 0.0000 -4413.5791 -4392.8374 329585.6008 -4413.5791 -4392.8374 LINE MINIMIZER REDUCING GRADIENT FROM 11614.4 TO 11.6144 PRESSURE: 1928 -4527.44 -97.9232 -118.304 -97.9232 -4528.55 -4.95154 -118.304 -4.95154 -4172.97 GPRESSURE: 1928 -4508.04 -103.024 -112.861 -98.2392 -4513.48 2.27938 -122.73 -9.78103 -4160.55 ENERGY: 1928 2565.0012 3617.3157 5587.0345 9.9312 -90176.2699 2141.8964 0.0000 0.0000 0.0000 -76255.0910 0.0000 -76255.0910 -76255.0910 0.0000 -4409.6531 -4394.0248 329585.6008 -4409.6531 -4394.0248 PRESSURE: 1929 -4531.64 -101.231 -118.811 -101.231 -4526.17 -3.75218 -118.811 -3.75218 -4167.15 GPRESSURE: 1929 -4513.78 -105.337 -114.048 -100.206 -4512.61 4.15913 -122.34 -8.64089 -4159.79 ENERGY: 1929 2566.4668 3620.4108 5586.6460 9.8910 -90185.8235 2145.2322 0.0000 0.0000 0.0000 -76257.1767 0.0000 -76257.1767 -76257.1767 0.0000 -4408.3225 -4395.3919 329585.6008 -4408.3225 -4395.3919 PRESSURE: 1930 -4547.81 -108.122 -120.123 -108.122 -4529.25 -1.34511 -120.123 -1.34511 -4163.09 GPRESSURE: 1930 -4525.61 -110.12 -116.568 -104.255 -4511.34 7.88626 -121.703 -6.42337 -4158.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 2575.0809 3628.3246 5585.9818 9.9041 -90205.0193 2152.5599 0.0000 0.0000 0.0000 -76253.1679 0.0000 -76253.1679 -76253.1679 0.0000 -4413.3820 -4398.6019 329585.6008 -4413.3820 -4398.6019 LINE MINIMIZER BRACKET: DX 0.000532425 0.00106485 DU -2.0857 4.00879 DUDX -6531.26 -1424.6 8907.83 PRESSURE: 1931 -4533.28 -102.111 -118.975 -102.111 -4525.94 -3.44221 -118.975 -3.44221 -4166.08 GPRESSURE: 1931 -4515.42 -105.937 -114.389 -100.705 -4512.36 4.65246 -122.246 -8.34771 -4159.7 ENERGY: 1931 2567.1990 3621.3609 5586.5460 9.8854 -90188.4733 2146.1858 0.0000 0.0000 0.0000 -76257.2962 0.0000 -76257.2962 -76257.2962 0.0000 -4408.4337 -4395.8232 329585.6008 -4408.4337 -4395.8232 LINE MINIMIZER BRACKET: DX 0.000146166 0.000918685 DU -0.119514 4.1283 DUDX -1424.6 -16.7987 8907.83 PRESSURE: 1932 -4534.35 -102.693 -119.082 -102.693 -4525.92 -3.24961 -119.082 -3.24961 -4165.47 GPRESSURE: 1932 -4516.38 -106.339 -114.605 -101.045 -4512.23 4.96124 -122.191 -8.17108 -4159.62 ENERGY: 1932 2567.7322 3621.9802 5586.4846 9.8831 -90190.1204 2146.7935 0.0000 0.0000 0.0000 -76257.2468 0.0000 -76257.2468 -76257.2468 0.0000 -4408.5798 -4396.0775 329585.6008 -4408.5798 -4396.0775 LINE MINIMIZER BRACKET: DX 0.000146166 9.18685e-05 DU -0.119514 0.0494356 DUDX -1424.6 -16.7987 869.67 PRESSURE: 1933 -4533.39 -102.162 -118.986 -102.162 -4525.92 -3.42876 -118.986 -3.42876 -4166.01 GPRESSURE: 1933 -4515.52 -105.97 -114.411 -100.732 -4512.33 4.67726 -122.241 -8.33586 -4159.69 ENERGY: 1933 2567.2498 3621.4221 5586.5398 9.8852 -90188.6356 2146.2462 0.0000 0.0000 0.0000 -76257.2926 0.0000 -76257.2926 -76257.2926 0.0000 -4408.4420 -4395.8456 329585.6008 -4408.4420 -4395.8456 LINE MINIMIZER BRACKET: DX 0.000146166 9.18685e-06 DU -0.119514 0.00367383 DUDX -1424.6 -16.7987 71.8409 PRESSURE: 1934 -4533.29 -102.118 -118.976 -102.118 -4525.94 -3.44078 -118.976 -3.44078 -4166.07 GPRESSURE: 1934 -4515.43 -105.941 -114.392 -100.709 -4512.35 4.65498 -122.246 -8.34652 -4159.7 ENERGY: 1934 2567.2041 3621.3670 5586.5454 9.8854 -90188.4893 2146.1918 0.0000 0.0000 0.0000 -76257.2956 0.0000 -76257.2956 -76257.2956 0.0000 -4408.4341 -4395.8251 329585.6008 -4408.4341 -4395.8251 LINE MINIMIZER BRACKET: DX 0.000146166 9.18685e-07 DU -0.119514 0.000632565 DUDX -1424.6 -16.7987 -7.94141 PRESSURE: 1935 -4533.28 -102.111 -118.975 -102.111 -4525.94 -3.44221 -118.975 -3.44221 -4166.08 GPRESSURE: 1935 -4515.42 -105.937 -114.389 -100.705 -4512.36 4.65246 -122.246 -8.34772 -4159.7 ENERGY: 1935 2567.1990 3621.3609 5586.5460 9.8854 -90188.4734 2146.1858 0.0000 0.0000 0.0000 -76257.2963 0.0000 -76257.2963 -76257.2963 0.0000 -4408.4337 -4395.8232 329585.6008 -4408.4337 -4395.8232 LINE MINIMIZER REDUCING GRADIENT FROM 11131.1 TO 11.1311 PRESSURE: 1936 -4514.92 -102.201 -116.71 -102.201 -4514.01 -3.34405 -116.71 -3.34405 -4155.08 GPRESSURE: 1936 -4506.9 -105.026 -113.942 -100.259 -4509.1 1.40087 -119.817 -11.4454 -4153.17 ENERGY: 1936 2563.3276 3623.1886 5586.2880 9.9735 -90192.8478 2148.1058 0.0000 0.0000 0.0000 -76261.9643 0.0000 -76261.9643 -76261.9643 0.0000 -4394.6669 -4389.7245 329585.6008 -4394.6669 -4389.7245 PRESSURE: 1937 -4499.12 -102.465 -114.581 -102.465 -4504.39 -3.10478 -114.581 -3.10478 -4146.35 GPRESSURE: 1937 -4498.6 -104.235 -113.563 -99.9216 -4505.81 -1.73799 -117.473 -14.4428 -4146.78 ENERGY: 1937 2561.3667 3625.5924 5586.0663 10.1081 -90197.1852 2150.2383 0.0000 0.0000 0.0000 -76263.8134 0.0000 -76263.8134 -76263.8134 0.0000 -4383.2876 -4383.7272 329585.6008 -4383.2876 -4383.7272 PRESSURE: 1938 -4475.32 -103.312 -110.552 -103.312 -4492.56 -2.46776 -110.552 -2.46776 -4135.82 GPRESSURE: 1938 -4482.64 -102.833 -112.89 -99.4365 -4499.64 -7.9519 -112.86 -20.4221 -4134.47 ENERGY: 1938 2563.1692 3632.1347 5585.7308 10.5158 -90205.9376 2155.1550 0.0000 0.0000 0.0000 -76259.2322 0.0000 -76259.2322 -76259.2322 0.0000 -4367.9022 -4372.2509 329585.6008 -4367.9022 -4372.2509 LINE MINIMIZER BRACKET: DX 0.000542004 0.00108401 DU -1.84904 4.58122 DUDX -6025.7 -920.665 9326.78 PRESSURE: 1939 -4496.31 -102.491 -114.174 -102.491 -4502.78 -3.01805 -114.174 -3.01805 -4144.89 GPRESSURE: 1939 -4497 -104.043 -113.502 -99.8236 -4505.18 -2.33169 -117.015 -15.0115 -4145.53 ENERGY: 1939 2561.2034 3626.1425 5586.0263 10.1406 -90198.0730 2150.6906 0.0000 0.0000 0.0000 -76263.8697 0.0000 -76263.8697 -76263.8697 0.0000 -4381.3271 -4382.5675 329585.6008 -4381.3271 -4382.5675 LINE MINIMIZER BRACKET: DX 0.000108401 0.000975607 DU -0.0562733 4.63749 DUDX -920.665 100.94 9326.78 PRESSURE: 1940 -4496.59 -102.484 -114.205 -102.484 -4502.92 -3.01358 -114.205 -3.01358 -4145.02 GPRESSURE: 1940 -4497.15 -104.057 -113.498 -99.828 -4505.23 -2.25964 -117.051 -14.9411 -4145.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 2561.2163 3626.0864 5586.0302 10.1373 -90197.9755 2150.6450 0.0000 0.0000 0.0000 -76263.8603 0.0000 -76263.8603 -76263.8603 0.0000 -4381.5085 -4382.6729 329585.6008 -4381.5085 -4382.6729 LINE MINIMIZER BRACKET: DX 1.08401e-05 0.000975607 DU -0.00937879 4.63749 DUDX -1.28816 100.94 9326.78 LINE MINIMIZER REDUCING GRADIENT FROM 10457.2 TO 10.4572 PRESSURE: 1941 -4494.44 -103.9 -112.882 -103.9 -4494.21 -1.8685 -112.882 -1.8685 -4132.89 GPRESSURE: 1941 -4501.45 -104.492 -113.747 -100.095 -4503.97 -1.83426 -116.329 -12.6624 -4139.34 ENERGY: 1941 2558.9678 3625.7514 5585.7747 10.2504 -90201.5621 2152.6279 0.0000 0.0000 0.0000 -76268.1900 0.0000 -76268.1900 -76268.1900 0.0000 -4373.8477 -4381.5877 329585.6008 -4373.8477 -4381.5877 PRESSURE: 1942 -4494.98 -105.352 -111.524 -105.352 -4487.77 -0.678081 -111.524 -0.678081 -4122.91 GPRESSURE: 1942 -4506.21 -104.933 -113.89 -100.364 -4502.81 -1.39468 -115.532 -10.3962 -4133.15 ENERGY: 1942 2558.7728 3625.9646 5585.5603 10.4047 -90205.1853 2154.7938 0.0000 0.0000 0.0000 -76269.6891 0.0000 -76269.6891 -76269.6891 0.0000 -4368.5535 -4380.7253 329585.6008 -4368.5535 -4380.7253 PRESSURE: 1943 -4503.61 -108.571 -109.048 -108.571 -4481.63 1.62928 -109.048 1.62928 -4109.26 GPRESSURE: 1943 -4516.61 -106.056 -114.295 -101.143 -4500.67 -0.69229 -114.053 -6.07695 -4121.02 ENERGY: 1943 2564.5388 3628.0408 5585.2545 10.8408 -90212.3514 2159.6899 0.0000 0.0000 0.0000 -76263.9865 0.0000 -76263.9865 -76263.9865 0.0000 -4364.8305 -4379.4330 329585.6008 -4364.8305 -4379.4330 LINE MINIMIZER BRACKET: DX 0.000553198 0.0011064 DU -1.49905 5.70257 DUDX -5298.15 -135.351 10230.7 PRESSURE: 1944 -4495.37 -105.657 -111.275 -105.657 -4486.79 -0.460834 -111.275 -0.460834 -4121.11 GPRESSURE: 1944 -4507.17 -105.034 -113.937 -100.43 -4502.62 -1.33463 -115.39 -9.97048 -4131.88 ENERGY: 1944 2558.9800 3626.0731 5585.5224 10.4406 -90205.8936 2155.2493 0.0000 0.0000 0.0000 -76269.6282 0.0000 -76269.6282 -76269.6282 0.0000 -4367.7541 -4380.5554 329585.6008 -4367.7541 -4380.5554 LINE MINIMIZER BRACKET: DX 0.000553198 0.00011064 DU -1.49905 0.0608524 DUDX -5298.15 -135.351 898.41 PRESSURE: 1945 -4495.01 -105.392 -111.495 -105.392 -4487.66 -0.656913 -111.495 -0.656913 -4122.72 GPRESSURE: 1945 -4506.3 -104.953 -113.891 -100.38 -4502.77 -1.38855 -115.514 -10.3541 -4133.03 ENERGY: 1945 2558.7899 3625.9744 5585.5565 10.4082 -90205.2503 2154.8390 0.0000 0.0000 0.0000 -76269.6823 0.0000 -76269.6823 -76269.6823 0.0000 -4368.4624 -4380.7011 329585.6008 -4368.4624 -4380.7011 LINE MINIMIZER BRACKET: DX 0.000553198 1.1064e-05 DU -1.49905 0.00680763 DUDX -5298.15 -135.351 -32.0207 PRESSURE: 1946 -4494.98 -105.352 -111.524 -105.352 -4487.77 -0.678079 -111.524 -0.678079 -4122.91 GPRESSURE: 1946 -4506.21 -104.933 -113.89 -100.364 -4502.81 -1.39468 -115.532 -10.3962 -4133.15 ENERGY: 1946 2558.7728 3625.9646 5585.5603 10.4047 -90205.1853 2154.7938 0.0000 0.0000 0.0000 -76269.6891 0.0000 -76269.6891 -76269.6891 0.0000 -4368.5535 -4380.7253 329585.6008 -4368.5535 -4380.7253 LINE MINIMIZER REDUCING GRADIENT FROM 10878.6 TO 10.8786 PRESSURE: 1947 -4492.64 -105.969 -111.655 -105.969 -4491.43 -3.06498 -111.655 -3.06498 -4122.5 GPRESSURE: 1947 -4502.83 -103.897 -112.592 -99.5898 -4505.62 -1.18179 -113.519 -9.24496 -4132.07 ENERGY: 1947 2559.8832 3624.1183 5585.2349 10.4126 -90210.4371 2156.6984 0.0000 0.0000 0.0000 -76274.0896 0.0000 -76274.0896 -76274.0896 0.0000 -4368.8574 -4380.1738 329585.6008 -4368.8574 -4380.1738 PRESSURE: 1948 -4493.06 -106.711 -111.85 -106.711 -4497.47 -5.43601 -111.85 -5.43601 -4124.33 GPRESSURE: 1948 -4499.97 -102.955 -111.321 -98.9301 -4508.55 -0.967837 -111.535 -8.10434 -4131.14 ENERGY: 1948 2562.9580 3622.8427 5584.9486 10.4517 -90215.7927 2158.8046 0.0000 0.0000 0.0000 -76275.7871 0.0000 -76275.7871 -76275.7871 0.0000 -4371.6190 -4379.8860 329585.6008 -4371.6190 -4379.8860 PRESSURE: 1949 -4501.25 -108.503 -112.354 -108.503 -4516.77 -9.86842 -112.354 -9.86842 -4134.73 GPRESSURE: 1949 -4494.86 -101.322 -108.83 -97.8743 -4514.89 -0.262704 -107.642 -5.60548 -4129.68 ENERGY: 1949 2575.0256 3622.0045 5584.4933 10.6230 -90226.5973 2163.6367 0.0000 0.0000 0.0000 -76270.8142 0.0000 -76270.8142 -76270.8142 0.0000 -4384.2484 -4379.8107 329585.6008 -4384.2484 -4379.8107 LINE MINIMIZER BRACKET: DX 0.000540364 0.00108073 DU -1.6975 4.97294 DUDX -5746.37 -599.904 9763.77 PRESSURE: 1950 -4493.46 -106.883 -111.874 -106.883 -4499.01 -5.88786 -111.874 -5.88786 -4124.98 GPRESSURE: 1950 -4499.45 -102.789 -111.049 -98.8217 -4509.2 -0.905843 -111.123 -7.85816 -4130.98 TIMING: 1950 CPU: 19.8054, 0.0095051/step Wall: 19.8054, 0.0095051/step, 0.00541263 hours remaining, 3622.230469 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 2563.8091 3622.6561 5584.8960 10.4632 -90216.8905 2159.2504 0.0000 0.0000 0.0000 -76275.8157 0.0000 -76275.8157 -76275.8157 0.0000 -4372.4828 -4379.8742 329585.6008 -4372.4828 -4379.8742 LINE MINIMIZER BRACKET: DX 0.000108073 0.000972654 DU -0.0286123 5.00155 DUDX -599.904 431.668 9763.77 PRESSURE: 1951 -4493.32 -106.832 -111.876 -106.832 -4498.53 -5.75311 -111.876 -5.75311 -4124.76 GPRESSURE: 1951 -4499.61 -102.844 -111.144 -98.8581 -4509 -0.929269 -111.26 -7.93942 -4131.02 ENERGY: 1951 2563.5369 3622.7115 5584.9121 10.4595 -90216.5488 2159.1113 0.0000 0.0000 0.0000 -76275.8175 0.0000 -76275.8175 -76275.8175 0.0000 -4372.2035 -4379.8753 329585.6008 -4372.2035 -4379.8753 LINE MINIMIZER BRACKET: DX 7.45788e-05 3.34939e-05 DU -0.0303669 0.00175463 DUDX -599.904 111.85 431.668 PRESSURE: 1952 -4493.29 -106.821 -111.877 -106.821 -4498.42 -5.71614 -111.877 -5.71614 -4124.71 GPRESSURE: 1952 -4499.64 -102.857 -111.167 -98.8673 -4508.96 -0.930966 -111.293 -7.95418 -4131.03 ENERGY: 1952 2563.4727 3622.7251 5584.9160 10.4586 -90216.4690 2159.0781 0.0000 0.0000 0.0000 -76275.8184 0.0000 -76275.8184 -76275.8184 0.0000 -4372.1403 -4379.8784 329585.6008 -4372.1403 -4379.8784 LINE MINIMIZER BRACKET: DX 6.6543e-05 8.0358e-06 DU -0.0313002 0.000933294 DUDX -599.904 35.1324 111.85 PRESSURE: 1953 -4493.25 -106.812 -111.867 -106.812 -4498.33 -5.69229 -111.867 -5.69229 -4124.67 GPRESSURE: 1953 -4499.66 -102.869 -111.174 -98.8756 -4508.92 -0.93869 -111.31 -7.97316 -4131.04 ENERGY: 1953 2563.4199 3622.7365 5584.9192 10.4579 -90216.3981 2159.0506 0.0000 0.0000 0.0000 -76275.8140 0.0000 -76275.8140 -76275.8140 0.0000 -4372.0827 -4379.8754 329585.6008 -4372.0827 -4379.8754 LINE MINIMIZER BRACKET: DX 6.6543e-06 8.0358e-06 DU -0.00445897 0.000933294 DUDX -28.4114 35.1324 111.85 PRESSURE: 1954 -4493.29 -106.82 -111.875 -106.82 -4498.41 -5.71549 -111.875 -5.71549 -4124.71 GPRESSURE: 1954 -4499.65 -102.859 -111.167 -98.8686 -4508.95 -0.933562 -111.293 -7.95797 -4131.03 ENERGY: 1954 2563.4674 3622.7262 5584.9163 10.4585 -90216.4614 2159.0753 0.0000 0.0000 0.0000 -76275.8175 0.0000 -76275.8175 -76275.8175 0.0000 -4372.1339 -4379.8776 329585.6008 -4372.1339 -4379.8776 LINE MINIMIZER BRACKET: DX 6.6543e-07 8.0358e-06 DU -0.000921601 0.000933294 DUDX 28.7416 35.1324 111.85 PRESSURE: 1955 -4493.29 -106.821 -111.877 -106.821 -4498.42 -5.71614 -111.877 -5.71614 -4124.71 GPRESSURE: 1955 -4499.64 -102.857 -111.167 -98.8673 -4508.96 -0.930958 -111.293 -7.95418 -4131.03 ENERGY: 1955 2563.4727 3622.7251 5584.9160 10.4586 -90216.4690 2159.0781 0.0000 0.0000 0.0000 -76275.8184 0.0000 -76275.8184 -76275.8184 0.0000 -4372.1403 -4379.8784 329585.6008 -4372.1403 -4379.8784 LINE MINIMIZER REDUCING GRADIENT FROM 11201.2 TO 11.2012 PRESSURE: 1956 -4501.24 -108.762 -113.543 -108.762 -4502.09 -5.56229 -113.543 -5.56229 -4133.78 GPRESSURE: 1956 -4502.9 -104.156 -111.973 -101.137 -4504.78 -1.12637 -111.157 -6.71538 -4129.19 ENERGY: 1956 2564.6886 3620.7906 5584.6284 10.3789 -90221.5639 2160.7291 0.0000 0.0000 0.0000 -76280.3483 0.0000 -76280.3483 -76280.3483 0.0000 -4379.0366 -4378.9568 329585.6008 -4379.0366 -4378.9568 PRESSURE: 1957 -4511.8 -110.821 -115.227 -110.821 -4508.23 -5.34234 -115.227 -5.34234 -4145.2 GPRESSURE: 1957 -4506.39 -105.574 -112.763 -103.519 -4500.7 -1.24639 -111.005 -5.41563 -4127.55 ENERGY: 1957 2567.7858 3619.3907 5584.3711 10.3348 -90226.7176 2162.5948 0.0000 0.0000 0.0000 -76282.2404 0.0000 -76282.2404 -76282.2404 0.0000 -4388.4101 -4378.2146 329585.6008 -4388.4101 -4378.2146 PRESSURE: 1958 -4540.51 -114.997 -118.786 -114.997 -4528.2 -4.97508 -118.786 -4.97508 -4175.07 GPRESSURE: 1958 -4513.9 -108.473 -114.422 -108.345 -4493.1 -1.5367 -110.794 -2.90333 -4124.8 ENERGY: 1958 2579.6614 3618.1977 5583.9483 10.3542 -90237.2134 2166.9866 0.0000 0.0000 0.0000 -76278.0652 0.0000 -76278.0652 -76278.0652 0.0000 -4414.5926 -4377.2646 329585.6008 -4414.5926 -4377.2646 LINE MINIMIZER BRACKET: DX 0.000524181 0.00104836 DU -1.89209 4.17522 DUDX -6144.07 -1064.34 9191.67 PRESSURE: 1959 -4514.26 -111.262 -115.613 -111.262 -4509.75 -5.29773 -115.613 -5.29773 -4147.86 GPRESSURE: 1959 -4507.07 -105.875 -112.956 -104.027 -4499.76 -1.27514 -110.998 -5.14334 -4127.18 ENERGY: 1959 2568.6799 3619.1638 5584.3207 10.3301 -90227.7459 2163.0160 0.0000 0.0000 0.0000 -76282.2353 0.0000 -76282.2353 -76282.2353 0.0000 -4390.6254 -4378.0033 329585.6008 -4390.6254 -4378.0033 LINE MINIMIZER BRACKET: DX 0.000524181 0.000110543 DU -1.89209 0.00509641 DUDX -6144.07 -1064.34 10.6556 LINE MINIMIZER REDUCING GRADIENT FROM 11781.2 TO 11.7812 PRESSURE: 1960 -4510.32 -106.601 -111.461 -106.601 -4508.65 -4.51691 -111.461 -4.51691 -4140.86 GPRESSURE: 1960 -4502.2 -103.337 -109.146 -102.743 -4495.23 -2.37344 -106.525 -4.40096 -4116.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960 2567.4413 3616.0940 5584.0251 10.2276 -90229.0263 2164.3469 0.0000 0.0000 0.0000 -76286.8913 0.0000 -76286.8913 -76286.8913 0.0000 -4386.6078 -4371.2605 329585.6008 -4386.6078 -4371.2605 PRESSURE: 1961 -4509.12 -101.986 -107.486 -101.986 -4510.04 -3.91681 -107.486 -3.91681 -4136.23 GPRESSURE: 1961 -4497.57 -100.856 -105.464 -101.515 -4490.68 -3.6119 -102.176 -3.82114 -4105.64 ENERGY: 1961 2568.2746 3613.5864 5583.7602 10.1545 -90230.3024 2165.8940 0.0000 0.0000 0.0000 -76288.6328 0.0000 -76288.6328 -76288.6328 0.0000 -4385.1293 -4364.6324 329585.6008 -4385.1293 -4364.6324 PRESSURE: 1962 -4514.52 -93.165 -99.7502 -93.165 -4520.93 -2.86498 -99.7502 -2.86498 -4134.38 GPRESSURE: 1962 -4488.61 -96.3388 -98.1688 -99.5068 -4482.2 -6.16037 -93.5523 -2.76738 -4084.85 ENERGY: 1962 2576.1701 3610.2581 5583.3223 10.0974 -90232.9919 2169.6584 0.0000 0.0000 0.0000 -76283.4856 0.0000 -76283.4856 -76283.4856 0.0000 -4389.9440 -4351.8858 329585.6008 -4389.9440 -4351.8858 LINE MINIMIZER BRACKET: DX 0.000508151 0.0010163 DU -1.74148 5.14718 DUDX -6160.97 -528.813 10803 PRESSURE: 1963 -4509.13 -101.071 -106.69 -101.071 -4510.6 -3.81996 -106.69 -3.81996 -4135.63 GPRESSURE: 1963 -4496.59 -100.37 -104.722 -101.28 -4489.76 -3.88052 -101.299 -3.7264 -4103.55 ENERGY: 1963 2568.6900 3613.1523 5583.7108 10.1434 -90230.5410 2166.2298 0.0000 0.0000 0.0000 -76288.6146 0.0000 -76288.6146 -76288.6146 0.0000 -4385.1189 -4363.3020 329585.6008 -4385.1189 -4363.3020 LINE MINIMIZER BRACKET: DX 0.000508151 0.00010163 DU -1.74148 0.0181782 DUDX -6160.97 -528.813 599.746 PRESSURE: 1964 -4509.1 -101.632 -107.182 -101.632 -4510.22 -3.8657 -107.182 -3.8657 -4136 GPRESSURE: 1964 -4497.19 -100.665 -105.182 -101.415 -4490.32 -3.6968 -101.842 -3.77005 -4104.86 ENERGY: 1964 2568.4201 3613.4215 5583.7416 10.1502 -90230.3843 2166.0184 0.0000 0.0000 0.0000 -76288.6325 0.0000 -76288.6325 -76288.6325 0.0000 -4385.1050 -4364.1262 329585.6008 -4385.1050 -4364.1262 LINE MINIMIZER BRACKET: DX 0.000508151 3.79715e-05 DU -1.74148 0.000354239 DUDX -6160.97 -528.813 -107.268 PRESSURE: 1965 -4509.12 -101.986 -107.486 -101.986 -4510.04 -3.91681 -107.486 -3.91681 -4136.23 GPRESSURE: 1965 -4497.57 -100.856 -105.464 -101.515 -4490.68 -3.6119 -102.176 -3.82114 -4105.64 ENERGY: 1965 2568.2746 3613.5864 5583.7602 10.1545 -90230.3024 2165.8940 0.0000 0.0000 0.0000 -76288.6328 0.0000 -76288.6328 -76288.6328 0.0000 -4385.1293 -4364.6324 329585.6008 -4385.1293 -4364.6324 LINE MINIMIZER REDUCING GRADIENT FROM 10843.8 TO 10.8438 PRESSURE: 1966 -4507.12 -102.014 -111.063 -102.014 -4506.86 -6.67927 -111.063 -6.67927 -4134.32 GPRESSURE: 1966 -4497.61 -103.081 -109.547 -104.241 -4491.76 -4.57254 -106.089 -4.01242 -4112.9 ENERGY: 1966 2566.5411 3610.6391 5583.3842 10.1141 -90230.9897 2167.1583 0.0000 0.0000 0.0000 -76293.1529 0.0000 -76293.1529 -76293.1529 0.0000 -4382.7674 -4367.4221 329585.6008 -4382.7674 -4367.4221 PRESSURE: 1967 -4507.49 -102.189 -114.69 -102.189 -4506.21 -9.53488 -114.69 -9.53488 -4134.6 GPRESSURE: 1967 -4497.76 -105.449 -113.637 -107.106 -4493.12 -5.58963 -110.021 -4.28563 -4120.34 ENERGY: 1967 2566.6806 3608.2484 5583.0522 10.1150 -90231.7691 2168.6260 0.0000 0.0000 0.0000 -76295.0469 0.0000 -76295.0469 -76295.0469 0.0000 -4382.7662 -4370.4047 329585.6008 -4382.7662 -4370.4047 PRESSURE: 1968 -4515.55 -102.77 -122.151 -102.77 -4511.84 -15.2089 -122.151 -15.2089 -4141.36 GPRESSURE: 1968 -4498.64 -110.433 -121.924 -113.09 -4496.03 -7.51603 -118.019 -4.73935 -4135.41 ENERGY: 1968 2572.5700 3605.1394 5582.5200 10.2402 -90233.3954 2172.1912 0.0000 0.0000 0.0000 -76290.7348 0.0000 -76290.7348 -76290.7348 0.0000 -4389.5835 -4376.6955 329585.6008 -4389.5835 -4376.6955 LINE MINIMIZER BRACKET: DX 0.000537024 0.00107405 DU -1.89402 4.31214 DUDX -5889.31 -934.212 9000.5 PRESSURE: 1969 -4507.85 -102.224 -115.438 -102.224 -4506.32 -10.1099 -115.438 -10.1099 -4134.84 GPRESSURE: 1969 -4497.81 -105.921 -114.473 -107.678 -4493.36 -5.7959 -110.827 -4.33768 -4121.78 ENERGY: 1969 2566.9330 3607.8371 5582.9911 10.1201 -90231.8991 2168.9444 0.0000 0.0000 0.0000 -76295.0735 0.0000 -76295.0735 -76295.0735 0.0000 -4383.0055 -4370.9816 329585.6008 -4383.0055 -4370.9816 LINE MINIMIZER BRACKET: DX 0.000107405 0.000966642 DU -0.0265693 4.33871 DUDX -934.212 57.3062 9000.5 PRESSURE: 1970 -4507.79 -102.226 -115.362 -102.226 -4506.3 -10.0608 -115.362 -10.0608 -4134.81 GPRESSURE: 1970 -4497.78 -105.878 -114.39 -107.626 -4493.33 -5.78317 -110.746 -4.34037 -4121.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 2566.9044 3607.8772 5582.9971 10.1195 -90231.8767 2168.9122 0.0000 0.0000 0.0000 -76295.0663 0.0000 -76295.0663 -76295.0663 0.0000 -4382.9665 -4370.9129 329585.6008 -4382.9665 -4370.9129 LINE MINIMIZER BRACKET: DX 1.07405e-05 0.000966642 DU -0.00718171 4.33871 DUDX -41.8718 57.3062 9000.5 PRESSURE: 1971 -4507.85 -102.226 -115.43 -102.226 -4506.32 -10.1087 -115.43 -10.1087 -4134.84 GPRESSURE: 1971 -4497.81 -105.918 -114.464 -107.674 -4493.35 -5.79834 -110.819 -4.34152 -4121.76 ENERGY: 1971 2566.9301 3607.8411 5582.9917 10.1201 -90231.8965 2168.9412 0.0000 0.0000 0.0000 -76295.0724 0.0000 -76295.0724 -76295.0724 0.0000 -4383.0011 -4370.9742 329585.6008 -4383.0011 -4370.9742 LINE MINIMIZER BRACKET: DX 1.07405e-06 0.000966642 DU -0.00105167 4.33871 DUDX 47.3704 57.3062 9000.5 PRESSURE: 1972 -4507.85 -102.224 -115.438 -102.224 -4506.32 -10.1099 -115.438 -10.1099 -4134.84 GPRESSURE: 1972 -4497.81 -105.921 -114.473 -107.678 -4493.36 -5.7959 -110.827 -4.33768 -4121.78 ENERGY: 1972 2566.9330 3607.8371 5582.9911 10.1201 -90231.8991 2168.9444 0.0000 0.0000 0.0000 -76295.0735 0.0000 -76295.0735 -76295.0735 0.0000 -4383.0055 -4370.9816 329585.6008 -4383.0055 -4370.9816 LINE MINIMIZER REDUCING GRADIENT FROM 10440.3 TO 10.4403 PRESSURE: 1973 -4508.31 -99.4225 -113.865 -99.4225 -4510.45 -10.1712 -113.865 -10.1712 -4135.62 GPRESSURE: 1973 -4495.28 -103.722 -114.193 -105.428 -4496.68 -4.16931 -110.928 -2.44661 -4121.83 ENERGY: 1973 2567.1131 3607.7627 5582.7126 10.1512 -90237.0369 2169.9079 0.0000 0.0000 0.0000 -76299.3894 0.0000 -76299.3894 -76299.3894 0.0000 -4384.7929 -4371.2606 329585.6008 -4384.7929 -4371.2606 PRESSURE: 1974 -4511.22 -96.6439 -112.328 -96.6439 -4517.01 -10.1383 -112.328 -10.1383 -4138.54 GPRESSURE: 1974 -4492.97 -101.552 -113.891 -103.213 -4500.18 -2.42533 -111.012 -0.433219 -4121.97 ENERGY: 1974 2568.9975 3608.2255 5582.4703 10.2105 -90242.2678 2171.0734 0.0000 0.0000 0.0000 -76301.2906 0.0000 -76301.2906 -76301.2906 0.0000 -4388.9221 -4371.7068 329585.6008 -4388.9221 -4371.7068 PRESSURE: 1975 -4523.78 -91.4087 -109.524 -91.4087 -4537.17 -10.3559 -109.524 -10.3559 -4151.31 GPRESSURE: 1975 -4488.4 -97.5729 -113.371 -99.1387 -4507.41 0.886033 -111.269 3.38326 -4123.11 ENERGY: 1975 2577.9003 3610.7609 5582.0935 10.4134 -90252.9305 2174.0341 0.0000 0.0000 0.0000 -76297.7282 0.0000 -76297.7282 -76297.7282 0.0000 -4404.0881 -4372.9736 329585.6008 -4404.0881 -4372.9736 LINE MINIMIZER BRACKET: DX 0.0005284 0.0010568 DU -1.90113 3.56231 DUDX -5834.28 -1214.19 8093.57 PRESSURE: 1976 -4512.35 -95.9445 -111.929 -95.9445 -4519.12 -10.1639 -111.929 -10.1639 -4139.72 GPRESSURE: 1976 -4492.34 -101.016 -113.808 -102.666 -4501.1 -1.9895 -111.031 0.0697195 -4122.09 ENERGY: 1976 2569.7826 3608.4379 5582.4122 10.2309 -90243.6616 2171.4167 0.0000 0.0000 0.0000 -76301.3814 0.0000 -76301.3814 -76301.3814 0.0000 -4390.3986 -4371.8425 329585.6008 -4390.3986 -4371.8425 LINE MINIMIZER BRACKET: DX 0.000139929 0.00091687 DU -0.09089 3.6532 DUDX -1214.19 12.8973 8093.57 PRESSURE: 1977 -4512.26 -96.0234 -111.971 -96.0234 -4518.9 -10.1561 -111.971 -10.1561 -4139.59 GPRESSURE: 1977 -4492.43 -101.08 -113.818 -102.73 -4501.01 -2.02718 -111.031 0.0255908 -4122.07 ENERGY: 1977 2569.6987 3608.4150 5582.4179 10.2288 -90243.5283 2171.3817 0.0000 0.0000 0.0000 -76301.3864 0.0000 -76301.3864 -76301.3864 0.0000 -4390.2511 -4371.8358 329585.6008 -4390.2511 -4371.8358 LINE MINIMIZER BRACKET: DX 0.000125936 1.39929e-05 DU -0.0958168 0.00492677 DUDX -1214.19 -109.928 12.8973 PRESSURE: 1978 -4512.27 -96.0142 -111.964 -96.0142 -4518.93 -10.1531 -111.964 -10.1531 -4139.6 GPRESSURE: 1978 -4492.42 -101.072 -113.815 -102.723 -4501.02 -2.01863 -111.029 0.0347354 -4122.07 ENERGY: 1978 2569.7086 3608.4177 5582.4172 10.2290 -90243.5425 2171.3858 0.0000 0.0000 0.0000 -76301.3842 0.0000 -76301.3842 -76301.3842 0.0000 -4390.2665 -4371.8346 329585.6008 -4390.2665 -4371.8346 LINE MINIMIZER BRACKET: DX 0.000125936 1.66465e-06 DU -0.0958168 0.00216526 DUDX -1214.19 -109.928 -95.299 PRESSURE: 1979 -4512.26 -96.0234 -111.971 -96.0234 -4518.9 -10.1561 -111.971 -10.1561 -4139.59 GPRESSURE: 1979 -4492.43 -101.08 -113.818 -102.73 -4501.01 -2.02718 -111.031 0.0255777 -4122.07 ENERGY: 1979 2569.6987 3608.4150 5582.4179 10.2288 -90243.5283 2171.3817 0.0000 0.0000 0.0000 -76301.3864 0.0000 -76301.3864 -76301.3864 0.0000 -4390.2511 -4371.8358 329585.6008 -4390.2511 -4371.8358 LINE MINIMIZER REDUCING GRADIENT FROM 10938.1 TO 10.9381 PRESSURE: 1980 -4515.87 -97.7124 -113.011 -97.7124 -4520.86 -6.35913 -113.011 -6.35913 -4144.54 GPRESSURE: 1980 -4494.3 -101.801 -113.86 -103.453 -4500.78 -0.458031 -112.435 1.74096 -4120.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 2569.6514 3610.9183 5582.1331 10.2415 -90251.0490 2172.3684 0.0000 0.0000 0.0000 -76305.7363 0.0000 -76305.7363 -76305.7363 0.0000 -4393.7574 -4371.9500 329585.6008 -4393.7574 -4371.9500 PRESSURE: 1981 -4521.98 -99.429 -114.117 -99.429 -4525.19 -2.59855 -114.117 -2.59855 -4151.7 GPRESSURE: 1981 -4496.34 -102.551 -113.899 -104.21 -4500.58 1.09928 -113.839 3.44152 -4119.62 ENERGY: 1981 2571.5854 3613.9525 5581.8691 10.2705 -90258.6142 2173.5716 0.0000 0.0000 0.0000 -76307.3650 0.0000 -76307.3650 -76307.3650 0.0000 -4399.6238 -4372.1815 329585.6008 -4399.6238 -4372.1815 PRESSURE: 1982 -4541.45 -103.107 -116.191 -103.107 -4541.52 4.78328 -116.191 4.78328 -4172.78 GPRESSURE: 1982 -4500.8 -104.309 -113.652 -105.972 -4500.78 4.15359 -116.344 6.74707 -4117.86 ENERGY: 1982 2581.4333 3621.6120 5581.4030 10.3771 -90274.0244 2176.6562 0.0000 0.0000 0.0000 -76302.5429 0.0000 -76302.5429 -76302.5429 0.0000 -4418.5822 -4373.1438 329585.6008 -4418.5822 -4373.1438 LINE MINIMIZER BRACKET: DX 0.000516231 0.00103246 DU -1.62876 4.82211 DUDX -5745.45 -528.576 10003.7 PRESSURE: 1983 -4523.51 -99.7942 -114.314 -99.7942 -4526.36 -1.85139 -114.314 -1.85139 -4153.36 GPRESSURE: 1983 -4496.78 -102.723 -113.876 -104.382 -4500.56 1.40906 -114.088 3.7777 -4119.37 ENERGY: 1983 2572.2107 3614.6230 5581.8188 10.2783 -90260.1286 2173.8389 0.0000 0.0000 0.0000 -76307.3591 0.0000 -76307.3591 -76307.3591 0.0000 -4401.0751 -4372.2370 329585.6008 -4401.0751 -4372.2370 LINE MINIMIZER BRACKET: DX 0.000516231 0.000103246 DU -1.62876 0.00593655 DUDX -5745.45 -528.576 518.328 PRESSURE: 1984 -4522.66 -99.6014 -114.203 -99.6014 -4525.69 -2.25327 -114.203 -2.25327 -4152.45 GPRESSURE: 1984 -4496.54 -102.638 -113.887 -104.294 -4500.55 1.24727 -113.948 3.60082 -4119.52 ENERGY: 1984 2571.8575 3614.2522 5581.8463 10.2739 -90259.2955 2173.6910 0.0000 0.0000 0.0000 -76307.3745 0.0000 -76307.3745 -76307.3745 0.0000 -4400.2649 -4372.2049 329585.6008 -4400.2649 -4372.2049 LINE MINIMIZER BRACKET: DX 4.65584e-05 5.66878e-05 DU -0.00944591 0.0153825 DUDX -528.576 -56.4366 518.328 PRESSURE: 1985 -4522.74 -99.6224 -114.219 -99.6224 -4525.75 -2.21382 -114.219 -2.21382 -4152.54 GPRESSURE: 1985 -4496.57 -102.648 -113.891 -104.305 -4500.55 1.26307 -113.967 3.61768 -4119.5 ENERGY: 1985 2571.8917 3614.2890 5581.8435 10.2744 -90259.3756 2173.7057 0.0000 0.0000 0.0000 -76307.3713 0.0000 -76307.3713 -76307.3713 0.0000 -4400.3411 -4372.2048 329585.6008 -4400.3411 -4372.2048 LINE MINIMIZER BRACKET: DX 4.65584e-05 5.66878e-06 DU -0.00944591 0.00317027 DUDX -528.576 -56.4366 0.935085 LINE MINIMIZER REDUCING GRADIENT FROM 11596.5 TO 11.5965 PRESSURE: 1986 -4514.4 -99.5461 -112.783 -99.5461 -4517.8 1.07695 -112.783 1.07695 -4144.22 GPRESSURE: 1986 -4495.6 -102 -111.409 -103.143 -4498.29 1.77306 -112.411 4.28597 -4119.19 ENERGY: 1986 2569.0919 3616.4095 5581.5463 10.2185 -90264.3647 2175.1038 0.0000 0.0000 0.0000 -76311.9947 0.0000 -76311.9947 -76311.9947 0.0000 -4392.1398 -4371.0298 329585.6008 -4392.1398 -4371.0298 PRESSURE: 1987 -4508.63 -99.4747 -111.429 -99.4747 -4512.32 4.23764 -111.429 4.23764 -4138.11 GPRESSURE: 1987 -4494.75 -101.352 -108.923 -101.983 -4495.97 2.16346 -110.862 4.84092 -4118.88 ENERGY: 1987 2568.0267 3619.0019 5581.2874 10.2055 -90269.3578 2176.7402 0.0000 0.0000 0.0000 -76314.0962 0.0000 -76314.0962 -76314.0962 0.0000 -4386.3536 -4369.8679 329585.6008 -4386.3536 -4369.8679 PRESSURE: 1988 -4504.62 -99.7813 -108.96 -99.7813 -4509.02 10.4384 -108.96 10.4384 -4132.86 GPRESSURE: 1988 -4493.19 -100.512 -103.98 -100.099 -4491.35 2.91833 -107.788 5.86541 -4118.62 ENERGY: 1988 2571.1140 3625.6037 5580.8841 10.3082 -90279.5039 2180.7645 0.0000 0.0000 0.0000 -76310.8294 0.0000 -76310.8294 -76310.8294 0.0000 -4382.1640 -4367.7174 329585.6008 -4382.1640 -4367.7174 LINE MINIMIZER BRACKET: DX 0.000495323 0.000990645 DU -2.1015 3.26685 DUDX -6681.72 -1749.6 8203.95 PRESSURE: 1989 -4507.21 -99.5041 -110.982 -99.5041 -4511.02 5.30803 -110.982 5.30803 -4136.58 GPRESSURE: 1989 -4494.45 -101.182 -108.066 -101.632 -4495.18 2.28306 -110.33 5.00752 -4118.85 ENERGY: 1989 2568.0627 3620.0107 5581.2066 10.2109 -90271.1126 2177.3646 0.0000 0.0000 0.0000 -76314.2571 0.0000 -76314.2571 -76314.2571 0.0000 -4384.9369 -4369.4935 329585.6008 -4384.9369 -4369.4935 LINE MINIMIZER BRACKET: DX 0.000171699 0.000818946 DU -0.160835 3.42769 DUDX -1749.6 -34.1858 8203.95 PRESSURE: 1990 -4506.6 -99.5366 -110.761 -99.5366 -4510.44 5.8471 -110.761 5.8471 -4135.9 GPRESSURE: 1990 -4494.28 -101.12 -107.651 -101.481 -4494.72 2.36844 -110.064 5.11558 -4118.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 2568.1535 3620.5118 5581.1697 10.2154 -90271.9106 2177.6731 0.0000 0.0000 0.0000 -76314.1872 0.0000 -76314.1872 -76314.1872 0.0000 -4384.3170 -4369.2671 329585.6008 -4384.3170 -4369.2671 LINE MINIMIZER BRACKET: DX 0.000171699 8.18946e-05 DU -0.160835 0.0699069 DUDX -1749.6 -34.1858 785.335 PRESSURE: 1991 -4507.14 -99.5129 -110.957 -99.5129 -4510.96 5.35204 -110.957 5.35204 -4136.5 GPRESSURE: 1991 -4494.43 -101.181 -108.022 -101.623 -4495.12 2.28122 -110.302 5.00769 -4118.84 ENERGY: 1991 2568.0696 3620.0602 5581.2029 10.2113 -90271.1869 2177.3952 0.0000 0.0000 0.0000 -76314.2477 0.0000 -76314.2477 -76314.2477 0.0000 -4384.8654 -4369.4645 329585.6008 -4384.8654 -4369.4645 LINE MINIMIZER BRACKET: DX 0.000171699 8.18946e-06 DU -0.160835 0.00936257 DUDX -1749.6 -34.1858 47.7686 PRESSURE: 1992 -4507.2 -99.505 -110.983 -99.505 -4511.01 5.31055 -110.983 5.31055 -4136.57 GPRESSURE: 1992 -4494.45 -101.182 -108.065 -101.631 -4495.17 2.28099 -110.331 5.0058 -4118.85 ENERGY: 1992 2568.0634 3620.0156 5581.2062 10.2110 -90271.1181 2177.3677 0.0000 0.0000 0.0000 -76314.2542 0.0000 -76314.2542 -76314.2542 0.0000 -4384.9273 -4369.4882 329585.6008 -4384.9273 -4369.4882 LINE MINIMIZER BRACKET: DX 0.000171699 8.18946e-07 DU -0.160835 0.00289001 DUDX -1749.6 -34.1858 -25.9729 PRESSURE: 1993 -4507.21 -99.5041 -110.982 -99.5041 -4511.02 5.30803 -110.982 5.30803 -4136.58 GPRESSURE: 1993 -4494.45 -101.182 -108.066 -101.632 -4495.18 2.28308 -110.33 5.00752 -4118.85 ENERGY: 1993 2568.0627 3620.0107 5581.2066 10.2109 -90271.1126 2177.3646 0.0000 0.0000 0.0000 -76314.2571 0.0000 -76314.2571 -76314.2571 0.0000 -4384.9369 -4369.4935 329585.6008 -4384.9369 -4369.4935 LINE MINIMIZER REDUCING GRADIENT FROM 10291.2 TO 10.2912 PRESSURE: 1994 -4491.3 -97.746 -110.144 -97.746 -4496.02 2.75553 -110.144 2.75553 -4121.84 GPRESSURE: 1994 -4489.23 -98.4042 -108.023 -98.6916 -4491.23 1.35865 -110.279 3.77679 -4118.18 ENERGY: 1994 2564.3193 3621.3377 5580.9563 10.1450 -90273.4299 2178.2902 0.0000 0.0000 0.0000 -76318.3813 0.0000 -76318.3813 -76318.3813 0.0000 -4369.7193 -4366.2137 329585.6008 -4369.7193 -4366.2137 PRESSURE: 1995 -4477.66 -96.2212 -109.317 -96.2212 -4483.44 0.0790602 -109.317 0.0790602 -4109.19 GPRESSURE: 1995 -4484.07 -95.827 -107.917 -95.9593 -4487.47 0.326103 -110.182 2.42536 -4117.66 ENERGY: 1995 2562.2802 3623.1446 5580.7392 10.0997 -90275.8544 2179.4457 0.0000 0.0000 0.0000 -76320.1449 0.0000 -76320.1449 -76320.1449 0.0000 -4356.7633 -4363.0648 329585.6008 -4356.7633 -4363.0648 PRESSURE: 1996 -4457.4 -93.3345 -107.914 -93.3345 -4465.49 -5.27519 -107.914 -5.27519 -4090.16 GPRESSURE: 1996 -4474.14 -90.7718 -107.756 -90.5461 -4480.45 -1.72176 -110.073 -0.281106 -4116.98 ENERGY: 1996 2563.3038 3628.1992 5580.4059 10.0706 -90281.0973 2182.4823 0.0000 0.0000 0.0000 -76316.6356 0.0000 -76316.6356 -76316.6356 0.0000 -4337.6823 -4357.1927 329585.6008 -4337.6823 -4357.1927 LINE MINIMIZER BRACKET: DX 0.000522811 0.00104562 DU -1.76367 3.50933 DUDX -5740.37 -1183.76 7974.64 PRESSURE: 1997 -4474.49 -95.8167 -109.122 -95.8167 -4480.56 -0.599604 -109.122 -0.599604 -4106.33 GPRESSURE: 1997 -4482.74 -95.1434 -107.899 -95.231 -4486.53 0.0768853 -110.167 2.09238 -4117.63 ENERGY: 1997 2562.0282 3623.6946 5580.6881 10.0913 -90276.5358 2179.7859 0.0000 0.0000 0.0000 -76320.2477 0.0000 -76320.2477 -76320.2477 0.0000 -4353.7926 -4362.3003 329585.6008 -4353.7926 -4362.3003 LINE MINIMIZER BRACKET: DX 0.000136318 0.000909304 DU -0.102781 3.61212 DUDX -1183.76 6.19325 7974.64 LINE MINIMIZER REDUCING GRADIENT FROM 10436 TO 10.436 PRESSURE: 1998 -4470.42 -100.958 -107.631 -100.958 -4470.89 0.480482 -107.631 0.480482 -4101.51 GPRESSURE: 1998 -4483.14 -98.8655 -107.264 -99.1165 -4480.53 2.0068 -109.817 3.61141 -4111.73 ENERGY: 1998 2560.6618 3625.0995 5580.4226 9.9966 -90281.4932 2180.9916 0.0000 0.0000 0.0000 -76324.3211 0.0000 -76324.3211 -76324.3211 0.0000 -4347.6043 -4358.4670 329585.6008 -4347.6043 -4358.4670 PRESSURE: 1999 -4468.55 -106.319 -106.021 -106.319 -4463.56 1.53034 -106.021 1.53034 -4098.84 GPRESSURE: 1999 -4483.54 -102.773 -106.434 -103.175 -4474.62 3.93238 -109.283 5.11366 -4105.98 ENERGY: 1999 2561.1755 3627.0253 5580.1936 9.9257 -90286.5058 2182.4414 0.0000 0.0000 0.0000 -76325.7443 0.0000 -76325.7443 -76325.7443 0.0000 -4343.6506 -4354.7164 329585.6008 -4343.6506 -4354.7164 PRESSURE: 2000 -4471.92 -117.131 -102.958 -117.131 -4455.85 3.41749 -102.958 3.41749 -4100 GPRESSURE: 2000 -4484.85 -110.578 -104.724 -111.266 -4462.97 7.67354 -108.158 7.96195 -4094.99 TIMING: 2000 CPU: 20.286, 0.00961216/step Wall: 20.286, 0.00961216/step, 0.00534009 hours remaining, 3634.230469 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 2567.8520 3632.4425 5579.8462 9.8550 -90296.8555 2186.1151 0.0000 0.0000 0.0000 -76320.7447 0.0000 -76320.7447 -76320.7447 0.0000 -4342.5901 -4347.6046 329585.6008 -4342.5901 -4347.6046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 LINE MINIMIZER BRACKET: DX 0.000513207 0.00102641 DU -1.42324 4.99956 DUDX -5365.3 -275.138 9992.15 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 0.041 seconds, 3634.230 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2001 -4468.48 -107.376 -105.739 -107.376 -4462.4 1.73227 -105.739 1.73227 -4098.54 GPRESSURE: 2001 -4483.66 -103.534 -106.298 -103.968 -4473.48 4.31471 -109.206 5.40917 -4104.83 ENERGY: 2001 2561.5039 3627.4730 5580.1522 9.9144 -90287.5276 2182.7616 0.0000 0.0000 0.0000 -76325.7225 0.0000 -76325.7225 -76325.7225 0.0000 -4343.1418 -4353.9906 329585.6008 -4343.1418 -4353.9906 LINE MINIMIZER BRACKET: DX 0.000513207 0.000102641 DU -1.42324 0.0218405 DUDX -5365.3 -275.138 746.108 PRESSURE: 2002 -4468.51 -106.609 -105.93 -106.609 -4463.23 1.58983 -105.93 1.58983 -4098.74 GPRESSURE: 2002 -4483.56 -102.978 -106.383 -103.39 -4474.31 4.04429 -109.25 5.19995 -4105.64 ENERGY: 2002 2561.2605 3627.1494 5580.1818 9.9224 -90286.7882 2182.5307 0.0000 0.0000 0.0000 -76325.7434 0.0000 -76325.7434 -76325.7434 0.0000 -4343.4917 -4354.5045 329585.6008 -4343.4917 -4354.5045 LINE MINIMIZER BRACKET: DX 0.000513207 2.89395e-05 DU -1.42324 0.000886593 DUDX -5365.3 -275.138 12.7232 PRESSURE: 2003 -4468.53 -106.451 -105.974 -106.451 -4463.41 1.56129 -105.974 1.56129 -4098.79 GPRESSURE: 2003 -4483.55 -102.867 -106.406 -103.273 -4474.48 3.98632 -109.262 5.15701 -4105.82 ENERGY: 2003 2561.2130 3627.0809 5580.1883 9.9242 -90286.6313 2182.4815 0.0000 0.0000 0.0000 -76325.7434 0.0000 -76325.7434 -76325.7434 0.0000 -4343.5764 -4354.6194 329585.6008 -4343.5764 -4354.6194 LINE MINIMIZER BRACKET: DX 0.000513207 1.302e-05 DU -1.42324 0.000859641 DUDX -5365.3 -275.138 -145.571 PRESSURE: 2004 -4468.55 -106.319 -106.021 -106.319 -4463.56 1.53034 -106.021 1.53034 -4098.84 GPRESSURE: 2004 -4483.54 -102.773 -106.434 -103.175 -4474.62 3.93238 -109.283 5.11365 -4105.98 ENERGY: 2004 2561.1755 3627.0253 5580.1936 9.9257 -90286.5058 2182.4414 0.0000 0.0000 0.0000 -76325.7443 0.0000 -76325.7443 -76325.7443 0.0000 -4343.6506 -4354.7164 329585.6008 -4343.6506 -4354.7164 LINE MINIMIZER REDUCING GRADIENT FROM 10222.5 TO 10.2225 PRESSURE: 2005 -4465.72 -104.976 -105.046 -104.976 -4468.42 1.35136 -105.046 1.35136 -4103.74 GPRESSURE: 2005 -4478.73 -100.854 -105.502 -100.768 -4475.73 1.87041 -108.936 2.42381 -4105.73 ENERGY: 2005 2562.4170 3626.8141 5579.9143 9.8897 -90292.7202 2183.8297 0.0000 0.0000 0.0000 -76329.8554 0.0000 -76329.8554 -76329.8554 0.0000 -4345.9607 -4353.3948 329585.6008 -4345.9607 -4353.3948 PRESSURE: 2006 -4465.25 -103.74 -104.123 -103.74 -4475.49 1.07089 -104.123 1.07089 -4110.75 GPRESSURE: 2006 -4474.15 -99.0411 -104.57 -98.461 -4476.88 -0.258879 -108.586 -0.344144 -4105.66 ENERGY: 2006 2565.2975 3627.1117 5579.6707 9.8941 -90299.0862 2185.4628 0.0000 0.0000 0.0000 -76331.6493 0.0000 -76331.6493 -76331.6493 0.0000 -4350.4959 -4352.2313 329585.6008 -4350.4959 -4352.2313 PRESSURE: 2007 -4470.81 -101.473 -102.114 -101.473 -4496.62 0.185345 -102.114 0.185345 -4130.59 GPRESSURE: 2007 -4465.13 -95.6002 -102.35 -94.0314 -4479.63 -4.72642 -107.569 -6.10166 -4105.63 ENERGY: 2007 2576.0039 3629.2357 5579.2905 10.0246 -90312.1081 2189.5064 0.0000 0.0000 0.0000 -76328.0470 0.0000 -76328.0470 -76328.0470 0.0000 -4366.0087 -4350.1300 329585.6008 -4366.0087 -4350.1300 LINE MINIMIZER BRACKET: DX 0.000521143 0.00104229 DU -1.79384 3.60232 DUDX -5693.84 -1137.9 8085.32 PRESSURE: 2008 -4465.44 -103.426 -103.927 -103.426 -4477.63 0.990177 -103.927 0.990177 -4112.79 GPRESSURE: 2008 -4473 -98.5827 -104.362 -97.8825 -4477.22 -0.793079 -108.524 -1.03412 -4105.66 ENERGY: 2008 2566.2650 3627.2641 5579.6159 9.9014 -90300.6797 2185.9064 0.0000 0.0000 0.0000 -76331.7269 0.0000 -76331.7269 -76331.7269 0.0000 -4351.9542 -4351.9586 329585.6008 -4351.9542 -4351.9586 LINE MINIMIZER BRACKET: DX 0.000129081 0.000913205 DU -0.0776091 3.67993 DUDX -1137.9 -4.19374 8085.32 LINE MINIMIZER REDUCING GRADIENT FROM 10259.8 TO 10.2598 PRESSURE: 2009 -4472.8 -106.828 -105.974 -106.828 -4476.25 4.89388 -105.974 4.89388 -4109.7 GPRESSURE: 2009 -4477.4 -102.568 -105.277 -101.205 -4474.3 1.58246 -109.269 1.01692 -4105.88 ENERGY: 2009 2566.2820 3625.2166 5579.3061 9.9705 -90303.7638 2187.2335 0.0000 0.0000 0.0000 -76335.7551 0.0000 -76335.7551 -76335.7551 0.0000 -4352.9188 -4352.5250 329585.6008 -4352.9188 -4352.5250 PRESSURE: 2010 -4482.33 -110.326 -108.065 -110.326 -4477.24 8.72064 -108.065 8.72064 -4108.82 GPRESSURE: 2010 -4481.76 -106.639 -106.162 -104.604 -4471.53 3.91506 -109.995 3.02696 -4106.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2010 2568.0139 3623.6184 5579.0283 10.0633 -90306.9903 2188.8288 0.0000 0.0000 0.0000 -76337.4377 0.0000 -76337.4377 -76337.4377 0.0000 -4356.1330 -4353.2019 329585.6008 -4356.1330 -4353.2019 PRESSURE: 2011 -4508.02 -117.557 -112.464 -117.557 -4485.75 16.0771 -112.464 16.0771 -4113.1 GPRESSURE: 2011 -4490.52 -114.968 -107.943 -111.554 -4465.82 8.43361 -111.511 6.87693 -4107.22 ENERGY: 2011 2576.6342 3621.7720 5578.5678 10.3199 -90313.6111 2192.8754 0.0000 0.0000 0.0000 -76333.4417 0.0000 -76333.4417 -76333.4417 0.0000 -4368.9560 -4354.5192 329585.6008 -4368.9560 -4354.5192 LINE MINIMIZER BRACKET: DX 0.000509203 0.00101841 DU -1.68254 3.99595 DUDX -5598 -912.959 8565.75 PRESSURE: 2012 -4484.55 -111.025 -108.523 -111.025 -4477.68 9.43953 -108.523 9.43953 -4108.94 GPRESSURE: 2012 -4482.68 -107.451 -106.371 -105.283 -4470.95 4.34147 -110.176 3.38632 -4106.45 ENERGY: 2012 2568.5662 3623.3527 5578.9766 10.0847 -90307.6632 2189.1811 0.0000 0.0000 0.0000 -76337.5019 0.0000 -76337.5019 -76337.5019 0.0000 -4357.0570 -4353.3619 329585.6008 -4357.0570 -4353.3619 LINE MINIMIZER BRACKET: DX 0.000101841 0.000916565 DU -0.0642412 4.0602 DUDX -912.959 28.0164 8565.75 PRESSURE: 2013 -4484.31 -110.961 -108.467 -110.961 -4477.61 9.37394 -108.467 9.37394 -4108.92 GPRESSURE: 2013 -4482.58 -107.376 -106.34 -105.223 -4470.98 4.30408 -110.147 3.35737 -4106.43 ENERGY: 2013 2568.5079 3623.3785 5578.9817 10.0825 -90307.5821 2189.1453 0.0000 0.0000 0.0000 -76337.4862 0.0000 -76337.4862 -76337.4862 0.0000 -4356.9448 -4353.3299 329585.6008 -4356.9448 -4353.3299 LINE MINIMIZER BRACKET: DX 1.01841e-05 0.000916565 DU -0.0156827 4.0602 DUDX -66.2584 28.0164 8565.75 PRESSURE: 2014 -4484.52 -111.019 -108.516 -111.019 -4477.67 9.43412 -108.516 9.43412 -4108.94 GPRESSURE: 2014 -4482.67 -107.443 -106.367 -105.277 -4470.95 4.3394 -110.172 3.38437 -4106.45 ENERGY: 2014 2568.5603 3623.3553 5578.9771 10.0844 -90307.6535 2189.1775 0.0000 0.0000 0.0000 -76337.4988 0.0000 -76337.4988 -76337.4988 0.0000 -4357.0439 -4353.3567 329585.6008 -4357.0439 -4353.3567 LINE MINIMIZER BRACKET: DX 1.01841e-06 0.000916565 DU -0.00312513 4.0602 DUDX 18.6289 28.0164 8565.75 PRESSURE: 2015 -4484.55 -111.025 -108.523 -111.025 -4477.68 9.43953 -108.523 9.43953 -4108.94 GPRESSURE: 2015 -4482.68 -107.451 -106.371 -105.283 -4470.95 4.34147 -110.176 3.38634 -4106.45 ENERGY: 2015 2568.5662 3623.3527 5578.9766 10.0847 -90307.6632 2189.1811 0.0000 0.0000 0.0000 -76337.5019 0.0000 -76337.5019 -76337.5019 0.0000 -4357.0570 -4353.3619 329585.6008 -4357.0570 -4353.3619 LINE MINIMIZER REDUCING GRADIENT FROM 10213.7 TO 10.2137 PRESSURE: 2016 -4479.93 -108.112 -109.298 -108.112 -4476.36 7.55697 -109.298 7.55697 -4106.5 GPRESSURE: 2016 -4475.41 -104.982 -106.721 -103.294 -4470.24 2.74228 -110.561 2.36621 -4104.48 ENERGY: 2016 2566.8858 3620.4773 5578.6986 10.1361 -90308.0172 2190.2956 0.0000 0.0000 0.0000 -76341.5238 0.0000 -76341.5238 -76341.5238 0.0000 -4354.2651 -4350.0459 329585.6008 -4354.2651 -4350.0459 PRESSURE: 2017 -4477.57 -105.247 -110.053 -105.247 -4477.31 5.56941 -110.053 5.56941 -4106.09 GPRESSURE: 2017 -4468.15 -102.534 -106.981 -101.327 -4469.57 1.05231 -110.867 1.2536 -4102.56 ENERGY: 2017 2566.7351 3618.0269 5578.4511 10.2100 -90308.4608 2191.6762 0.0000 0.0000 0.0000 -76343.3614 0.0000 -76343.3614 -76343.3614 0.0000 -4353.6556 -4346.7632 329585.6008 -4353.6556 -4346.7632 PRESSURE: 2018 -4479.53 -99.8538 -111.747 -99.8538 -4486.31 1.47786 -111.747 1.47786 -4111.38 GPRESSURE: 2018 -4453.58 -97.8908 -107.481 -97.6289 -4468.67 -2.34559 -111.46 -1.05523 -4098.88 ENERGY: 2018 2571.0260 3614.4019 5578.0478 10.4246 -90309.7375 2195.2928 0.0000 0.0000 0.0000 -76340.5443 0.0000 -76340.5443 -76340.5443 0.0000 -4359.0741 -4340.3745 329585.6008 -4359.0741 -4340.3745 LINE MINIMIZER BRACKET: DX 0.0005059 0.0010118 DU -1.83763 2.81707 DUDX -5928.41 -1620.4 7098.25 PRESSURE: 2019 -4477.33 -104.239 -110.337 -104.239 -4478.28 4.85053 -110.337 4.85053 -4106.46 GPRESSURE: 2019 -4465.55 -101.672 -107.067 -100.642 -4469.39 0.450715 -110.968 0.857346 -4101.88 ENERGY: 2019 2567.0645 3617.2324 5578.3678 10.2428 -90308.6848 2192.2537 0.0000 0.0000 0.0000 -76343.5235 0.0000 -76343.5235 -76343.5235 0.0000 -4354.0230 -4345.6047 329585.6008 -4354.0230 -4345.6047 LINE MINIMIZER BRACKET: DX 0.000186114 0.000825686 DU -0.162123 2.97919 DUDX -1620.4 -28.5811 7098.25 PRESSURE: 2020 -4477.27 -103.784 -110.498 -103.784 -4478.85 4.51339 -110.498 4.51339 -4106.7 GPRESSURE: 2020 -4464.33 -101.28 -107.133 -100.329 -4469.35 0.168621 -111.044 0.665638 -4101.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020 2567.2770 3616.8984 5578.3321 10.2583 -90308.7811 2192.5222 0.0000 0.0000 0.0000 -76343.4930 0.0000 -76343.4930 -76343.4930 0.0000 -4354.2717 -4345.0827 329585.6008 -4354.2717 -4345.0827 LINE MINIMIZER BRACKET: DX 0.000186114 8.25686e-05 DU -0.162123 0.030512 DUDX -1620.4 -28.5811 679.181 PRESSURE: 2021 -4477.35 -104.2 -110.359 -104.2 -4478.32 4.81441 -110.359 4.81441 -4106.48 GPRESSURE: 2021 -4465.45 -101.638 -107.079 -100.617 -4469.38 0.420533 -110.981 0.835836 -4101.84 ENERGY: 2021 2567.0839 3617.1985 5578.3642 10.2443 -90308.6961 2192.2802 0.0000 0.0000 0.0000 -76343.5250 0.0000 -76343.5250 -76343.5250 0.0000 -4354.0475 -4345.5545 329585.6008 -4354.0475 -4345.5545 LINE MINIMIZER BRACKET: DX 8.25686e-06 7.43117e-05 DU -0.00143024 0.0319423 DUDX -28.5811 42.1133 679.181 PRESSURE: 2022 -4477.35 -104.205 -110.358 -104.205 -4478.32 4.81726 -110.358 4.81726 -4106.47 GPRESSURE: 2022 -4465.46 -101.643 -107.079 -100.621 -4469.38 0.422816 -110.981 0.837256 -4101.84 ENERGY: 2022 2567.0820 3617.2019 5578.3645 10.2442 -90308.6955 2192.2775 0.0000 0.0000 0.0000 -76343.5254 0.0000 -76343.5254 -76343.5254 0.0000 -4354.0456 -4345.5601 329585.6008 -4354.0456 -4345.5601 LINE MINIMIZER BRACKET: DX 7.43117e-06 8.25686e-07 DU -0.00181863 0.000388385 DUDX -28.5811 35.0383 42.1133 PRESSURE: 2023 -4477.35 -104.206 -110.355 -104.206 -4478.32 4.82033 -110.355 4.82033 -4106.48 GPRESSURE: 2023 -4465.48 -101.644 -107.078 -100.621 -4469.38 0.42556 -110.979 0.839146 -4101.85 ENERGY: 2023 2567.0802 3617.2050 5578.3649 10.2440 -90308.6977 2192.2751 0.0000 0.0000 0.0000 -76343.5285 0.0000 -76343.5285 -76343.5285 0.0000 -4354.0473 -4345.5685 329585.6008 -4354.0473 -4345.5685 LINE MINIMIZER BRACKET: DX 6.68805e-06 7.43117e-07 DU -0.00499579 0.00317716 DUDX -28.5811 28.6995 35.0383 PRESSURE: 2024 -4477.35 -104.209 -110.351 -104.209 -4478.31 4.8236 -110.351 4.8236 -4106.47 GPRESSURE: 2024 -4465.48 -101.646 -107.074 -100.623 -4469.38 0.42793 -110.976 0.841142 -4101.85 ENERGY: 2024 2567.0786 3617.2077 5578.3652 10.2439 -90308.6947 2192.2730 0.0000 0.0000 0.0000 -76343.5262 0.0000 -76343.5262 -76343.5262 0.0000 -4354.0427 -4345.5700 329585.6008 -4354.0427 -4345.5700 LINE MINIMIZER BRACKET: DX 6.68805e-07 7.43117e-07 DU -0.00227972 0.00317716 DUDX 22.997 28.6995 35.0383 PRESSURE: 2025 -4477.35 -104.206 -110.355 -104.206 -4478.32 4.82033 -110.355 4.82033 -4106.48 GPRESSURE: 2025 -4465.48 -101.644 -107.078 -100.621 -4469.38 0.425551 -110.979 0.839145 -4101.85 ENERGY: 2025 2567.0802 3617.2050 5578.3649 10.2440 -90308.6978 2192.2751 0.0000 0.0000 0.0000 -76343.5285 0.0000 -76343.5285 -76343.5285 0.0000 -4354.0473 -4345.5685 329585.6008 -4354.0473 -4345.5685 LINE MINIMIZER REDUCING GRADIENT FROM 10681.8 TO 10.6818 PRESSURE: 2026 -4486.32 -107.416 -110.954 -107.416 -4480.19 5.15327 -110.954 5.15327 -4110.28 GPRESSURE: 2026 -4469.73 -105.674 -107.424 -105.482 -4467.42 1.64521 -111.563 2.02011 -4100 ENERGY: 2026 2567.1546 3615.4676 5578.1046 10.2249 -90312.6123 2194.1247 0.0000 0.0000 0.0000 -76347.5359 0.0000 -76347.5359 -76347.5359 0.0000 -4358.9318 -4345.7159 329585.6008 -4358.9318 -4345.7159 PRESSURE: 2027 -4497.59 -110.747 -111.615 -110.747 -4484.52 5.42939 -111.615 5.42939 -4116.33 GPRESSURE: 2027 -4473.97 -109.809 -107.765 -110.435 -4465.59 2.84732 -112.153 3.16825 -4098.26 ENERGY: 2027 2568.9171 3614.1921 5577.8808 10.2414 -90316.6516 2196.2712 0.0000 0.0000 0.0000 -76349.1491 0.0000 -76349.1491 -76349.1491 0.0000 -4366.1483 -4345.9401 329585.6008 -4366.1483 -4345.9401 PRESSURE: 2028 -4526.76 -117.555 -112.956 -117.555 -4500.35 5.77817 -112.956 5.77817 -4134.89 GPRESSURE: 2028 -4482.07 -118.127 -108.251 -120.376 -4462.13 5.16769 -113.143 5.38241 -4094.91 ENERGY: 2028 2577.5315 3613.0280 5577.5425 10.3804 -90324.9496 2201.5251 0.0000 0.0000 0.0000 -76344.9421 0.0000 -76344.9421 -76344.9421 0.0000 -4387.3336 -4346.3700 329585.6008 -4387.3336 -4346.3700 LINE MINIMIZER BRACKET: DX 0.000491114 0.000982228 DU -1.61321 4.20698 DUDX -5769.49 -817.195 9253.59 PRESSURE: 2029 -4500.15 -111.416 -111.727 -111.416 -4485.69 5.52896 -111.727 5.52896 -4117.83 GPRESSURE: 2029 -4474.84 -110.635 -107.803 -111.423 -4465.25 3.13889 -112.241 3.44458 -4097.95 ENERGY: 2029 2569.4726 3613.9924 5577.8404 10.2489 -90317.4938 2196.7376 0.0000 0.0000 0.0000 -76349.2019 0.0000 -76349.2019 -76349.2019 0.0000 -4367.8929 -4346.0146 329585.6008 -4367.8929 -4346.0146 LINE MINIMIZER BRACKET: DX 9.82228e-05 0.000884006 DU -0.0528839 4.25986 DUDX -817.195 178.605 9253.59 PRESSURE: 2030 -4499.82 -111.338 -111.713 -111.338 -4485.54 5.5234 -111.713 5.5234 -4117.63 GPRESSURE: 2030 -4474.72 -110.538 -107.797 -111.305 -4465.29 3.10861 -112.23 3.417 -4097.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2030 2569.3997 3614.0163 5577.8454 10.2479 -90317.3811 2196.6788 0.0000 0.0000 0.0000 -76349.1931 0.0000 -76349.1931 -76349.1931 0.0000 -4367.6617 -4345.9962 329585.6008 -4367.6617 -4345.9962 LINE MINIMIZER BRACKET: DX 1.22335e-05 0.000884006 DU -0.00883196 4.25986 DUDX 54.5721 178.605 9253.59 PRESSURE: 2031 -4500.15 -111.416 -111.727 -111.416 -4485.69 5.52896 -111.727 5.52896 -4117.83 GPRESSURE: 2031 -4474.84 -110.635 -107.803 -111.423 -4465.25 3.13889 -112.241 3.44458 -4097.95 ENERGY: 2031 2569.4726 3613.9924 5577.8404 10.2489 -90317.4938 2196.7376 0.0000 0.0000 0.0000 -76349.2019 0.0000 -76349.2019 -76349.2019 0.0000 -4367.8929 -4346.0146 329585.6008 -4367.8929 -4346.0146 LINE MINIMIZER REDUCING GRADIENT FROM 9708.06 TO 9.70806 PRESSURE: 2032 -4496.49 -105.135 -114.997 -105.135 -4488.01 3.63449 -114.997 3.63449 -4123.29 GPRESSURE: 2032 -4469.19 -105.488 -109.784 -106.165 -4464.71 1.99637 -113.829 1.71021 -4100.53 ENERGY: 2032 2570.7727 3613.4337 5577.5395 10.2061 -90323.4682 2198.5796 0.0000 0.0000 0.0000 -76352.9365 0.0000 -76352.9365 -76352.9365 0.0000 -4369.2628 -4344.8122 329585.6008 -4369.2628 -4344.8122 PRESSURE: 2033 -4494.86 -98.9303 -118.235 -98.9303 -4492.56 1.78134 -118.235 1.78134 -4130.75 GPRESSURE: 2033 -4463.41 -100.404 -111.676 -100.967 -4464.26 0.924252 -115.339 0.0352772 -4103.15 ENERGY: 2033 2573.6998 3613.3461 5577.2640 10.1921 -90329.4904 2200.6965 0.0000 0.0000 0.0000 -76354.2919 0.0000 -76354.2919 -76354.2919 0.0000 -4372.7248 -4343.6054 329585.6008 -4372.7248 -4343.6054 PRESSURE: 2034 -4498.17 -86.9553 -124.637 -86.9553 -4508.48 -2.14052 -124.637 -2.14052 -4151.97 GPRESSURE: 2034 -4451.86 -90.6095 -115.256 -90.9129 -4463.71 -1.3309 -118.142 -3.4607 -4108.74 ENERGY: 2034 2584.4604 3614.5833 5576.7897 10.2510 -90341.9607 2205.8138 0.0000 0.0000 0.0000 -76350.0626 0.0000 -76350.0626 -76350.0626 0.0000 -4386.2071 -4341.4333 329585.6008 -4386.2071 -4341.4333 LINE MINIMIZER BRACKET: DX 0.000508066 0.00101613 DU -1.35538 4.22931 DUDX -5113.02 -481.13 8922.87 PRESSURE: 2035 -4494.83 -97.7292 -118.89 -97.7292 -4493.75 1.36783 -118.89 1.36783 -4132.46 GPRESSURE: 2035 -4462.29 -99.4269 -112.054 -99.9633 -4464.19 0.672115 -115.644 -0.340651 -4103.64 ENERGY: 2035 2574.4809 3613.3851 5577.2120 10.1928 -90330.7107 2201.1541 0.0000 0.0000 0.0000 -76354.2859 0.0000 -76354.2859 -76354.2859 0.0000 -4373.6791 -4343.3745 329585.6008 -4373.6791 -4343.3745 LINE MINIMIZER BRACKET: DX 0.000508066 0.000101613 DU -1.35538 0.0060169 DUDX -5113.02 -481.13 449.887 PRESSURE: 2036 -4494.83 -98.402 -118.533 -98.402 -4493.1 1.59783 -118.533 1.59783 -4131.52 GPRESSURE: 2036 -4462.91 -99.9757 -111.848 -100.527 -4464.24 0.812868 -115.482 -0.131617 -4103.39 ENERGY: 2036 2574.0395 3613.3611 5577.2407 10.1923 -90330.0437 2200.8988 0.0000 0.0000 0.0000 -76354.3113 0.0000 -76354.3113 -76354.3113 0.0000 -4373.1514 -4343.5140 329585.6008 -4373.1514 -4343.5140 LINE MINIMIZER BRACKET: DX 4.5239e-05 5.63743e-05 DU -0.0194588 0.0254757 DUDX -481.13 -66.912 449.887 PRESSURE: 2037 -4494.83 -98.3275 -118.562 -98.3275 -4493.16 1.58826 -118.562 1.58826 -4131.61 GPRESSURE: 2037 -4462.85 -99.9137 -111.863 -100.464 -4464.23 0.812542 -115.492 -0.139399 -4103.41 ENERGY: 2037 2574.0827 3613.3632 5577.2379 10.1923 -90330.1074 2200.9241 0.0000 0.0000 0.0000 -76354.3071 0.0000 -76354.3071 -76354.3071 0.0000 -4373.1994 -4343.4964 329585.6008 -4373.1994 -4343.4964 LINE MINIMIZER BRACKET: DX 4.5239e-05 5.63743e-06 DU -0.0194588 0.00423855 DUDX -481.13 -66.912 -15.1596 PRESSURE: 2038 -4494.83 -98.402 -118.533 -98.402 -4493.1 1.59783 -118.533 1.59783 -4131.52 GPRESSURE: 2038 -4462.91 -99.9757 -111.848 -100.527 -4464.24 0.812867 -115.482 -0.131609 -4103.39 ENERGY: 2038 2574.0395 3613.3611 5577.2407 10.1923 -90330.0437 2200.8988 0.0000 0.0000 0.0000 -76354.3113 0.0000 -76354.3113 -76354.3113 0.0000 -4373.1514 -4343.5140 329585.6008 -4373.1514 -4343.5140 LINE MINIMIZER REDUCING GRADIENT FROM 9100.08 TO 9.10008 PRESSURE: 2039 -4493.08 -100.679 -113.793 -100.679 -4485.17 1.48588 -113.793 1.48588 -4124.39 GPRESSURE: 2039 -4466.81 -103.092 -108.244 -103.72 -4463.63 1.10526 -111.073 0.444373 -4101.81 ENERGY: 2039 2572.8258 3614.2345 5577.0111 10.1235 -90334.0431 2201.8464 0.0000 0.0000 0.0000 -76358.0016 0.0000 -76358.0016 -76358.0016 0.0000 -4367.5450 -4344.0857 329585.6008 -4367.5450 -4344.0857 PRESSURE: 2040 -4493.22 -102.949 -109.103 -102.949 -4479.4 1.32512 -109.103 1.32512 -4119.1 GPRESSURE: 2040 -4470.59 -106.18 -104.643 -106.868 -4463.19 1.38308 -106.678 0.987352 -4100.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2040 2573.1571 3615.5536 5576.8136 10.0822 -90338.0841 2203.0301 0.0000 0.0000 0.0000 -76359.4475 0.0000 -76359.4475 -76359.4475 0.0000 -4363.9075 -4344.6799 329585.6008 -4363.9075 -4344.6799 PRESSURE: 2041 -4499.33 -107.695 -99.7895 -107.695 -4474.46 0.821387 -99.7895 0.821387 -4114.36 GPRESSURE: 2041 -4477.9 -112.498 -97.3871 -113.281 -4463.01 1.82488 -97.8407 1.97261 -4097.46 ENERGY: 2041 2578.4652 3619.5284 5576.5149 10.0822 -90346.4725 2206.1445 0.0000 0.0000 0.0000 -76355.7374 0.0000 -76355.7374 -76355.7374 0.0000 -4362.7189 -4346.1232 329585.6008 -4362.7189 -4346.1232 LINE MINIMIZER BRACKET: DX 0.000525912 0.00105182 DU -1.44583 3.71007 DUDX -4883.47 -646.457 7913.57 PRESSURE: 2042 -4493.53 -103.441 -108.158 -103.441 -4478.58 1.26166 -108.158 1.26166 -4118.3 GPRESSURE: 2042 -4471.38 -106.836 -103.911 -107.536 -4463.21 1.41245 -105.786 1.06747 -4099.98 ENERGY: 2042 2573.4089 3615.8709 5576.7780 10.0773 -90338.9434 2203.2960 0.0000 0.0000 0.0000 -76359.5124 0.0000 -76359.5124 -76359.5124 0.0000 -4363.4695 -4344.8571 329585.6008 -4363.4695 -4344.8571 LINE MINIMIZER BRACKET: DX 0.000105182 0.000946641 DU -0.0648998 3.77497 DUDX -646.457 203.916 7913.57 PRESSURE: 2043 -4493.49 -103.383 -108.271 -103.383 -4478.67 1.27438 -108.271 1.27438 -4118.39 GPRESSURE: 2043 -4471.29 -106.759 -103.997 -107.455 -4463.19 1.41339 -105.892 1.06229 -4100.01 ENERGY: 2043 2573.3743 3615.8305 5576.7823 10.0778 -90338.8342 2203.2625 0.0000 0.0000 0.0000 -76359.5069 0.0000 -76359.5069 -76359.5069 0.0000 -4363.5169 -4344.8327 329585.6008 -4363.5169 -4344.8327 LINE MINIMIZER BRACKET: DX 1.30634e-05 0.000946641 DU -0.00545641 3.77497 DUDX 98.0986 203.916 7913.57 PRESSURE: 2044 -4493.53 -103.441 -108.158 -103.441 -4478.58 1.26166 -108.158 1.26166 -4118.3 GPRESSURE: 2044 -4471.38 -106.836 -103.911 -107.536 -4463.21 1.41245 -105.786 1.06747 -4099.98 ENERGY: 2044 2573.4089 3615.8709 5576.7780 10.0773 -90338.9434 2203.2960 0.0000 0.0000 0.0000 -76359.5124 0.0000 -76359.5124 -76359.5124 0.0000 -4363.4695 -4344.8571 329585.6008 -4363.4695 -4344.8571 LINE MINIMIZER REDUCING GRADIENT FROM 9582.13 TO 9.58213 PRESSURE: 2045 -4476.29 -100.924 -106.979 -100.924 -4463.21 -2.14667 -106.979 -2.14667 -4104.42 GPRESSURE: 2045 -4464.8 -103.588 -104.836 -104.979 -4459.15 -1.38653 -106.096 -1.4684 -4093.31 ENERGY: 2045 2570.0716 3617.3811 5576.5675 10.0522 -90341.1810 2203.8064 0.0000 0.0000 0.0000 -76363.3021 0.0000 -76363.3021 -76363.3021 0.0000 -4347.9745 -4339.0853 329585.6008 -4347.9745 -4339.0853 PRESSURE: 2046 -4461.2 -98.4928 -105.921 -98.4928 -4450.13 -5.70756 -105.921 -5.70756 -4092.47 GPRESSURE: 2046 -4458.2 -100.389 -105.836 -102.472 -4455.22 -4.30348 -106.488 -4.12086 -4086.62 ENERGY: 2046 2568.1169 3619.3172 5576.3908 10.0520 -90343.4714 2204.5604 0.0000 0.0000 0.0000 -76365.0339 0.0000 -76365.0339 -76365.0339 0.0000 -4334.6022 -4333.3474 329585.6008 -4334.6022 -4333.3474 PRESSURE: 2047 -4437.32 -94.1669 -103.746 -94.1669 -4430.37 -12.9565 -103.746 -12.9565 -4074.49 GPRESSURE: 2047 -4444.84 -94.4489 -107.668 -97.8863 -4447.32 -10.1478 -107.108 -9.45855 -4073.25 ENERGY: 2047 2568.3607 3624.4657 5576.1388 10.1263 -90348.0841 2206.8286 0.0000 0.0000 0.0000 -76362.1641 0.0000 -76362.1641 -76362.1641 0.0000 -4314.0592 -4321.8055 329585.6008 -4314.0592 -4321.8055 LINE MINIMIZER BRACKET: DX 0.000500688 0.00100138 DU -1.73183 2.86987 DUDX -5479.14 -1361.86 6943.37 PRESSURE: 2048 -4456.84 -97.7291 -105.562 -97.7291 -4446.29 -6.86309 -105.562 -6.86309 -4089.08 GPRESSURE: 2048 -4456.11 -99.3733 -106.135 -101.678 -4453.88 -5.24015 -106.591 -4.97622 -4084.49 ENERGY: 2048 2567.7817 3620.0315 5576.3411 10.0572 -90344.2108 2204.8563 0.0000 0.0000 0.0000 -76365.1428 0.0000 -76365.1428 -76365.1428 0.0000 -4330.7346 -4331.4946 329585.6008 -4330.7346 -4331.4946 LINE MINIMIZER BRACKET: DX 0.000161282 0.000840093 DU -0.108845 2.97872 DUDX -1361.86 -31.1332 6943.37 PRESSURE: 2049 -4454.64 -97.3251 -105.357 -97.3251 -4444.44 -7.45436 -105.357 -7.45436 -4087.39 GPRESSURE: 2049 -4455.01 -98.8374 -106.269 -101.256 -4453.24 -5.71701 -106.623 -5.40934 -4083.39 ENERGY: 2049 2567.6640 3620.4211 5576.3166 10.0610 -90344.6119 2205.0209 0.0000 0.0000 0.0000 -76365.1284 0.0000 -76365.1284 -76365.1284 0.0000 -4328.8233 -4330.5451 329585.6008 -4328.8233 -4330.5451 LINE MINIMIZER BRACKET: DX 0.000161282 8.40093e-05 DU -0.108845 0.0144241 DUDX -1361.86 -31.1332 663.298 PRESSURE: 2050 -4456.64 -97.6827 -105.544 -97.6827 -4446.1 -6.91696 -105.544 -6.91696 -4088.92 GPRESSURE: 2050 -4456.03 -99.3131 -106.15 -101.63 -4453.81 -5.28345 -106.596 -5.01459 -4084.39 TIMING: 2050 CPU: 20.8097, 0.0104737/step Wall: 20.8097, 0.0104737/step, 0.00567324 hours remaining, 3634.230469 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 2567.7682 3620.0699 5576.3386 10.0576 -90344.2603 2204.8725 0.0000 0.0000 0.0000 -76365.1535 0.0000 -76365.1535 -76365.1535 0.0000 -4330.5520 -4331.4105 329585.6008 -4330.5520 -4331.4105 LINE MINIMIZER BRACKET: DX 8.40093e-06 7.56084e-05 DU -0.0106736 0.0250977 DUDX -31.1332 38.2053 663.298 PRESSURE: 2051 -4456.66 -97.6885 -105.546 -97.6885 -4446.12 -6.91219 -105.546 -6.91219 -4088.93 GPRESSURE: 2051 -4456.03 -99.3204 -106.149 -101.636 -4453.82 -5.27941 -106.596 -5.01116 -4084.4 ENERGY: 2051 2567.7695 3620.0661 5576.3389 10.0575 -90344.2556 2204.8709 0.0000 0.0000 0.0000 -76365.1527 0.0000 -76365.1527 -76365.1527 0.0000 -4330.5705 -4331.4191 329585.6008 -4330.5705 -4331.4191 LINE MINIMIZER BRACKET: DX 8.40093e-07 7.56084e-05 DU -0.000753276 0.0250977 DUDX 31.2471 38.2053 663.298 PRESSURE: 2052 -4456.64 -97.6827 -105.544 -97.6827 -4446.1 -6.91696 -105.544 -6.91696 -4088.92 GPRESSURE: 2052 -4456.03 -99.3131 -106.15 -101.63 -4453.81 -5.28345 -106.596 -5.01459 -4084.39 ENERGY: 2052 2567.7682 3620.0699 5576.3386 10.0576 -90344.2603 2204.8725 0.0000 0.0000 0.0000 -76365.1535 0.0000 -76365.1535 -76365.1535 0.0000 -4330.5520 -4331.4105 329585.6008 -4330.5520 -4331.4105 LINE MINIMIZER REDUCING GRADIENT FROM 10145.6 TO 10.1456 PRESSURE: 2053 -4448.54 -97.9963 -105.516 -97.9963 -4445.63 -7.38719 -105.516 -7.38719 -4089.78 GPRESSURE: 2053 -4454.77 -98.1946 -106.847 -101.282 -4456.08 -5.18892 -107.215 -4.76282 -4087.77 ENERGY: 2053 2566.1203 3621.7268 5576.0704 10.0518 -90348.8557 2205.9497 0.0000 0.0000 0.0000 -76368.9366 0.0000 -76368.9366 -76368.9366 0.0000 -4327.9837 -4332.8714 329585.6008 -4327.9837 -4332.8714 PRESSURE: 2054 -4442.74 -98.4303 -105.556 -98.4303 -4447.53 -7.76834 -105.556 -7.76834 -4092.96 GPRESSURE: 2054 -4453.59 -97.172 -107.572 -101.028 -4458.45 -4.9714 -107.858 -4.3786 -4091.39 ENERGY: 2054 2566.0402 3623.7857 5575.8249 10.0646 -90353.5746 2207.2652 0.0000 0.0000 0.0000 -76370.5939 0.0000 -76370.5939 -76370.5939 0.0000 -4327.7431 -4334.4775 329585.6008 -4327.7431 -4334.4775 PRESSURE: 2055 -4438.08 -99.345 -105.508 -99.345 -4458.24 -8.86795 -105.508 -8.86795 -4105.73 GPRESSURE: 2055 -4451.45 -95.1091 -108.773 -100.482 -4463.29 -4.76176 -108.916 -3.82828 -4098.88 ENERGY: 2055 2570.6001 3629.1093 5575.4012 10.1460 -90363.2006 2210.6368 0.0000 0.0000 0.0000 -76367.3072 0.0000 -76367.3072 -76367.3072 0.0000 -4334.0133 -4337.8725 329585.6008 -4334.0133 -4337.8725 LINE MINIMIZER BRACKET: DX 0.000488338 0.000976676 DU -1.65736 3.28675 DUDX -5642.05 -1120.32 8009.17 PRESSURE: 2056 -4441.67 -98.5067 -105.529 -98.5067 -4448.4 -7.88901 -105.529 -7.88901 -4094.09 GPRESSURE: 2056 -4453.32 -96.8841 -107.707 -100.928 -4459.08 -4.93512 -107.977 -4.30098 -4092.31 ENERGY: 2056 2566.2652 3624.3626 5575.7670 10.0708 -90354.7773 2207.6317 0.0000 0.0000 0.0000 -76370.6799 0.0000 -76370.6799 -76370.6799 0.0000 -4328.0513 -4334.9051 329585.6008 -4328.0513 -4334.9051 LINE MINIMIZER BRACKET: DX 0.000121968 0.000854708 DU -0.0859564 3.3727 DUDX -1120.32 12.9051 8009.17 PRESSURE: 2057 -4441.78 -98.5053 -105.531 -98.5053 -4448.31 -7.87537 -105.531 -7.87537 -4093.97 GPRESSURE: 2057 -4453.35 -96.9185 -107.692 -100.943 -4459.02 -4.93707 -107.964 -4.30724 -4092.22 ENERGY: 2057 2566.2383 3624.3038 5575.7728 10.0701 -90354.6599 2207.5944 0.0000 0.0000 0.0000 -76370.6805 0.0000 -76370.6805 -76370.6805 0.0000 -4328.0178 -4334.8659 329585.6008 -4328.0178 -4334.8659 LINE MINIMIZER BRACKET: DX 0.000109771 1.21968e-05 DU -0.0865708 0.000614402 DUDX -1120.32 -100.61 12.9051 PRESSURE: 2058 -4441.74 -98.507 -105.528 -98.507 -4448.35 -7.88028 -105.528 -7.88028 -4094.01 GPRESSURE: 2058 -4453.35 -96.9083 -107.695 -100.939 -4459.05 -4.93633 -107.966 -4.30502 -4092.25 ENERGY: 2058 2566.2472 3624.3234 5575.7708 10.0703 -90354.7033 2207.6068 0.0000 0.0000 0.0000 -76370.6848 0.0000 -76370.6848 -76370.6848 0.0000 -4328.0339 -4334.8840 329585.6008 -4328.0339 -4334.8840 LINE MINIMIZER BRACKET: DX 4.06374e-06 8.13305e-06 DU -0.00430095 0.00491535 DUDX -100.61 -62.8025 12.9051 PRESSURE: 2059 -4441.73 -98.5108 -105.529 -98.5108 -4448.35 -7.88022 -105.529 -7.88022 -4094.02 GPRESSURE: 2059 -4453.34 -96.9097 -107.697 -100.942 -4459.05 -4.93549 -107.968 -4.30367 -4092.26 ENERGY: 2059 2566.2490 3624.3273 5575.7705 10.0704 -90354.7098 2207.6093 0.0000 0.0000 0.0000 -76370.6834 0.0000 -76370.6834 -76370.6834 0.0000 -4328.0345 -4334.8850 329585.6008 -4328.0345 -4334.8850 LINE MINIMIZER BRACKET: DX 4.06374e-06 8.13305e-07 DU -0.00430095 0.00143617 DUDX -100.61 -62.8025 -55.2387 PRESSURE: 2060 -4441.74 -98.5069 -105.528 -98.5069 -4448.35 -7.88028 -105.528 -7.88028 -4094.01 GPRESSURE: 2060 -4453.35 -96.9083 -107.695 -100.939 -4459.05 -4.93633 -107.966 -4.30502 -4092.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2060 2566.2472 3624.3234 5575.7708 10.0703 -90354.7033 2207.6068 0.0000 0.0000 0.0000 -76370.6848 0.0000 -76370.6848 -76370.6848 0.0000 -4328.0339 -4334.8840 329585.6008 -4328.0339 -4334.8840 LINE MINIMIZER REDUCING GRADIENT FROM 10431.1 TO 10.4311 PRESSURE: 2061 -4444.24 -96.8045 -105.824 -96.8045 -4451.15 -6.37021 -105.824 -6.37021 -4090.65 GPRESSURE: 2061 -4455.57 -95.1621 -107.64 -100.116 -4457.56 -3.72891 -107.462 -2.43008 -4087.56 ENERGY: 2061 2566.4684 3625.1796 5575.4720 10.0251 -90360.0604 2208.3898 0.0000 0.0000 0.0000 -76374.5254 0.0000 -76374.5254 -76374.5254 0.0000 -4328.6797 -4333.5611 329585.6008 -4328.6797 -4333.5611 PRESSURE: 2062 -4449.14 -95.1114 -106.047 -95.1114 -4456.14 -4.99961 -106.047 -4.99961 -4089.57 GPRESSURE: 2062 -4457.91 -93.3982 -107.459 -99.2686 -4455.93 -2.62227 -106.833 -0.655748 -4083.01 ENERGY: 2062 2568.3555 3626.4756 5575.1983 10.0026 -90365.4564 2209.4211 0.0000 0.0000 0.0000 -76376.0033 0.0000 -76376.0033 -76376.0033 0.0000 -4331.6160 -4332.2847 329585.6008 -4331.6160 -4332.2847 PRESSURE: 2063 -4465.85 -92.1397 -106.561 -92.1397 -4473.38 -2.22663 -106.561 -2.22663 -4094.05 GPRESSURE: 2063 -4462.62 -90.194 -107.005 -97.8863 -4453.01 -0.285717 -105.517 3.03309 -4074.22 ENERGY: 2063 2577.1544 3630.3873 5574.7268 10.0262 -90376.4400 2212.2574 0.0000 0.0000 0.0000 -76371.8878 0.0000 -76371.8878 -76371.8878 0.0000 -4344.4262 -4329.9508 329585.6008 -4344.4262 -4329.9508 LINE MINIMIZER BRACKET: DX 0.000480911 0.000961822 DU -1.47786 4.1155 DUDX -5549.64 -643.307 9281.68 PRESSURE: 2064 -4450.39 -94.7963 -106.132 -94.7963 -4457.48 -4.71658 -106.132 -4.71658 -4089.63 GPRESSURE: 2064 -4458.37 -93.0696 -107.456 -99.116 -4455.67 -2.3896 -106.742 -0.289065 -4082.13 ENERGY: 2064 2568.9333 3626.7876 5575.1466 10.0009 -90366.5579 2209.6577 0.0000 0.0000 0.0000 -76376.0318 0.0000 -76376.0318 -76376.0318 0.0000 -4332.4982 -4332.0560 329585.6008 -4332.4982 -4332.0560 LINE MINIMIZER BRACKET: DX 9.61822e-05 0.00086564 DU -0.0285384 4.14404 DUDX -643.307 341.5 9281.68 PRESSURE: 2065 -4450.02 -94.8658 -106.097 -94.8658 -4457.12 -4.79603 -106.097 -4.79603 -4089.59 GPRESSURE: 2065 -4458.22 -93.1428 -107.445 -99.1436 -4455.75 -2.45498 -106.755 -0.391492 -4082.35 ENERGY: 2065 2568.7722 3626.7024 5575.1604 10.0013 -90366.2559 2209.5934 0.0000 0.0000 0.0000 -76376.0264 0.0000 -76376.0264 -76376.0264 0.0000 -4332.2450 -4332.1085 329585.6008 -4332.2450 -4332.1085 LINE MINIMIZER BRACKET: DX 2.5733e-05 0.00086564 DU -0.00541251 4.14404 DUDX 77.8653 341.5 9281.68 PRESSURE: 2066 -4450.39 -94.7963 -106.132 -94.7963 -4457.48 -4.71658 -106.132 -4.71658 -4089.63 GPRESSURE: 2066 -4458.37 -93.0696 -107.456 -99.116 -4455.67 -2.3896 -106.742 -0.289063 -4082.13 ENERGY: 2066 2568.9333 3626.7876 5575.1466 10.0009 -90366.5579 2209.6577 0.0000 0.0000 0.0000 -76376.0318 0.0000 -76376.0318 -76376.0318 0.0000 -4332.4982 -4332.0560 329585.6008 -4332.4982 -4332.0560 LINE MINIMIZER REDUCING GRADIENT FROM 9877.49 TO 9.87749 PRESSURE: 2067 -4451.11 -92.617 -106.706 -92.617 -4460.95 -4.70621 -106.706 -4.70621 -4089.69 GPRESSURE: 2067 -4457.72 -91.4313 -108.743 -98.1406 -4458.89 -3.39395 -106.504 -0.872053 -4082.49 ENERGY: 2067 2568.1403 3626.1877 5574.9052 9.9573 -90369.2347 2210.2084 0.0000 0.0000 0.0000 -76379.8358 0.0000 -76379.8358 -76379.8358 0.0000 -4333.9184 -4333.0349 329585.6008 -4333.9184 -4333.0349 PRESSURE: 2068 -4454.12 -90.5966 -107.318 -90.5966 -4466.77 -4.71062 -107.318 -4.71062 -4091.75 GPRESSURE: 2068 -4457.11 -89.9311 -110.038 -97.2931 -4462.17 -4.4009 -106.277 -1.44696 -4082.79 ENERGY: 2068 2568.6321 3625.9742 5574.6937 9.9388 -90371.9585 2211.0145 0.0000 0.0000 0.0000 -76381.7052 0.0000 -76381.7052 -76381.7052 0.0000 -4337.5460 -4334.0241 329585.6008 -4337.5460 -4334.0241 PRESSURE: 2069 -4466.74 -86.5746 -108.444 -86.5746 -4485.17 -4.82634 -108.444 -4.82634 -4102.03 GPRESSURE: 2069 -4455.75 -86.8708 -112.466 -95.5591 -4468.63 -6.4914 -105.692 -2.6645 -4083.33 ENERGY: 2069 2573.4842 3626.7097 5574.3611 9.9760 -90377.4749 2213.4265 0.0000 0.0000 0.0000 -76379.5174 0.0000 -76379.5174 -76379.5174 0.0000 -4351.3106 -4335.9041 329585.6008 -4351.3106 -4335.9041 LINE MINIMIZER BRACKET: DX 0.000481483 0.000962966 DU -1.86938 2.18781 DUDX -5868.99 -1839.56 6315.51 PRESSURE: 2070 -4456.19 -89.6744 -107.579 -89.6744 -4470.11 -4.73849 -107.579 -4.73849 -4093.33 GPRESSURE: 2070 -4456.83 -89.2371 -110.595 -96.8951 -4463.64 -4.87079 -106.159 -1.72721 -4082.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070 2569.2687 3626.0040 5574.6089 9.9385 -90373.1872 2211.4600 0.0000 0.0000 0.0000 -76381.9071 0.0000 -76381.9071 -76381.9071 0.0000 -4339.8758 -4334.4610 329585.6008 -4339.8758 -4334.4610 LINE MINIMIZER BRACKET: DX 0.000215423 0.000747542 DU -0.201839 2.38965 DUDX -1839.56 -28.2203 6315.51 PRESSURE: 2071 -4456.97 -89.359 -107.64 -89.359 -4471.36 -4.72867 -107.64 -4.72867 -4093.97 GPRESSURE: 2071 -4456.69 -88.995 -110.761 -96.761 -4464.14 -5.01383 -106.09 -1.8039 -4082.94 ENERGY: 2071 2569.5499 3626.0325 5574.5808 9.9396 -90373.5973 2211.6271 0.0000 0.0000 0.0000 -76381.8674 0.0000 -76381.8674 -76381.8674 0.0000 -4340.7654 -4334.5914 329585.6008 -4340.7654 -4334.5914 LINE MINIMIZER BRACKET: DX 0.000215423 7.47542e-05 DU -0.201839 0.0397117 DUDX -1839.56 -28.2203 601.53 PRESSURE: 2072 -4456.27 -89.6419 -107.589 -89.6419 -4470.23 -4.74211 -107.589 -4.74211 -4093.39 GPRESSURE: 2072 -4456.82 -89.212 -110.617 -96.8807 -4463.69 -4.88935 -106.156 -1.73982 -4082.92 ENERGY: 2072 2569.2954 3626.0065 5574.6060 9.9386 -90373.2293 2211.4764 0.0000 0.0000 0.0000 -76381.9064 0.0000 -76381.9064 -76381.9064 0.0000 -4339.9637 -4334.4756 329585.6008 -4339.9637 -4334.4756 LINE MINIMIZER BRACKET: DX 0.000215423 7.47542e-06 DU -0.201839 0.00065755 DUDX -1839.56 -28.2203 34.7755 PRESSURE: 2073 -4456.21 -89.6644 -107.579 -89.6644 -4470.12 -4.74152 -107.579 -4.74152 -4093.34 GPRESSURE: 2073 -4456.84 -89.228 -110.597 -96.8879 -4463.65 -4.87564 -106.158 -1.73137 -4082.91 ENERGY: 2073 2569.2719 3626.0043 5574.6085 9.9385 -90373.1941 2211.4620 0.0000 0.0000 0.0000 -76381.9088 0.0000 -76381.9088 -76381.9088 0.0000 -4339.8885 -4334.4647 329585.6008 -4339.8885 -4334.4647 LINE MINIMIZER BRACKET: DX 9.07882e-07 6.56754e-06 DU -0.00169538 0.00235293 DUDX -28.2203 -20.568 34.7755 PRESSURE: 2074 -4456.21 -89.6609 -107.579 -89.6609 -4470.13 -4.74887 -107.579 -4.74887 -4093.35 GPRESSURE: 2074 -4456.84 -89.2251 -110.598 -96.8859 -4463.65 -4.88432 -106.156 -1.73943 -4082.91 ENERGY: 2074 2569.2742 3626.0045 5574.6083 9.9385 -90373.1976 2211.4635 0.0000 0.0000 0.0000 -76381.9086 0.0000 -76381.9086 -76381.9086 0.0000 -4339.8961 -4334.4658 329585.6008 -4339.8961 -4334.4658 LINE MINIMIZER BRACKET: DX 9.07882e-07 6.56754e-07 DU -0.00169538 0.000152256 DUDX -28.2203 -20.568 -15.0139 PRESSURE: 2075 -4456.21 -89.6644 -107.579 -89.6644 -4470.12 -4.74152 -107.579 -4.74152 -4093.34 GPRESSURE: 2075 -4456.84 -89.228 -110.597 -96.8879 -4463.65 -4.87564 -106.158 -1.73137 -4082.91 ENERGY: 2075 2569.2719 3626.0043 5574.6085 9.9385 -90373.1940 2211.4620 0.0000 0.0000 0.0000 -76381.9088 0.0000 -76381.9088 -76381.9088 0.0000 -4339.8885 -4334.4647 329585.6008 -4339.8885 -4334.4647 LINE MINIMIZER REDUCING GRADIENT FROM 8986.86 TO 8.98686 PRESSURE: 2076 -4451.38 -90.2063 -103.705 -90.2063 -4465.45 -3.49967 -103.705 -3.49967 -4087.37 GPRESSURE: 2076 -4453.53 -89.1319 -109.003 -97.4026 -4464.32 -3.6406 -103.533 -0.246865 -4083.52 ENERGY: 2076 2567.0882 3623.5687 5574.4157 9.8956 -90372.3240 2211.8802 0.0000 0.0000 0.0000 -76385.4755 0.0000 -76385.4755 -76385.4755 0.0000 -4334.7309 -4333.7910 329585.6008 -4334.7309 -4333.7910 PRESSURE: 2077 -4448.48 -90.8833 -99.8304 -90.8833 -4462.72 -2.38768 -99.8304 -2.38768 -4083.18 GPRESSURE: 2077 -4450.16 -89.1444 -107.39 -98.0246 -4464.91 -2.51364 -100.882 1.12479 -4084.08 ENERGY: 2077 2566.2951 3621.5510 5574.2486 9.8703 -90371.4351 2212.5406 0.0000 0.0000 0.0000 -76386.9294 0.0000 -76386.9294 -76386.9294 0.0000 -4331.4571 -4333.0486 329585.6008 -4331.4571 -4333.0486 PRESSURE: 2078 -4448.66 -92.3662 -92.2279 -92.3662 -4463.24 -0.341379 -92.2279 -0.341379 -4080.67 GPRESSURE: 2078 -4443.44 -89.2025 -104.224 -99.2894 -4465.93 -0.368872 -95.6719 3.76501 -4085.54 ENERGY: 2078 2568.8793 3618.7723 5573.9915 9.8723 -90369.8730 2214.6155 0.0000 0.0000 0.0000 -76383.7420 0.0000 -76383.7420 -76383.7420 0.0000 -4330.8545 -4331.6377 329585.6008 -4330.8545 -4331.6377 LINE MINIMIZER BRACKET: DX 0.000509711 0.00101942 DU -1.45393 3.18744 DUDX -4970.62 -943.524 7164.16 PRESSURE: 2079 -4448.12 -91.0464 -98.9851 -91.0464 -4462.37 -2.16706 -98.9851 -2.16706 -4082.48 GPRESSURE: 2079 -4449.42 -89.1473 -107.064 -98.1691 -4465.04 -2.28622 -100.318 1.40854 -4084.22 ENERGY: 2079 2566.3097 3621.1431 5574.2136 9.8669 -90371.2488 2212.7290 0.0000 0.0000 0.0000 -76386.9866 0.0000 -76386.9866 -76386.9866 0.0000 -4330.9926 -4332.8920 329585.6008 -4330.9926 -4332.8920 LINE MINIMIZER BRACKET: DX 0.000118156 0.000901265 DU -0.0572095 3.24465 DUDX -943.524 -8.17496 7164.16 LINE MINIMIZER REDUCING GRADIENT FROM 8921.95 TO 8.92195 PRESSURE: 2080 -4447.15 -94.0182 -99.3644 -94.0182 -4464.09 -1.28113 -99.3644 -1.28113 -4079.56 GPRESSURE: 2080 -4445.25 -90.3307 -106.502 -100.209 -4465.95 -1.3626 -100.562 2.69691 -4081.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2080 2566.4599 3618.6944 5574.0073 9.8793 -90372.6740 2213.2103 0.0000 0.0000 0.0000 -76390.4227 0.0000 -76390.4227 -76390.4227 0.0000 -4330.2667 -4330.8101 329585.6008 -4330.2667 -4330.8101 PRESSURE: 2081 -4448.06 -97.0243 -99.7714 -97.0243 -4467.91 -0.384207 -99.7714 -0.384207 -4078.56 GPRESSURE: 2081 -4441.01 -91.5285 -105.939 -102.238 -4466.98 -0.419078 -100.807 4.00472 -4078.36 ENERGY: 2081 2568.0145 3616.6766 5573.8286 9.9239 -90374.1783 2213.9477 0.0000 0.0000 0.0000 -76391.7870 0.0000 -76391.7870 -76391.7870 0.0000 -4331.5108 -4328.7840 329585.6008 -4331.5108 -4328.7840 PRESSURE: 2082 -4455.88 -103.303 -100.447 -103.303 -4481.66 1.09573 -100.447 1.09573 -4082.01 GPRESSURE: 2082 -4432.65 -94.0764 -104.64 -106.472 -4469.18 1.19679 -101.113 6.37054 -4072.69 ENERGY: 2082 2575.3436 3613.9341 5573.5548 10.1098 -90377.3940 2216.2163 0.0000 0.0000 0.0000 -76388.2354 0.0000 -76388.2354 -76388.2354 0.0000 -4339.8490 -4324.8411 329585.6008 -4339.8490 -4324.8411 LINE MINIMIZER BRACKET: DX 0.000506394 0.00101279 DU -1.36429 3.55162 DUDX -4775.88 -617.503 7763.45 PRESSURE: 2083 -4448.54 -97.639 -99.847 -97.639 -4468.91 -0.239496 -99.847 -0.239496 -4078.56 GPRESSURE: 2083 -4440.23 -91.7731 -105.821 -102.657 -4467.19 -0.263288 -100.848 4.23645 -4077.77 ENERGY: 2083 2568.4939 3616.3248 5573.7962 9.9367 -90374.4966 2214.1264 0.0000 0.0000 0.0000 -76391.8187 0.0000 -76391.8187 -76391.8187 0.0000 -4332.0048 -4328.3951 329585.6008 -4332.0048 -4328.3951 LINE MINIMIZER BRACKET: DX 0.000101279 0.000911508 DU -0.0316293 3.58325 DUDX -617.503 216.381 7763.45 PRESSURE: 2084 -4448.43 -97.5133 -99.8413 -97.5133 -4468.71 -0.25884 -99.8413 -0.25884 -4078.55 GPRESSURE: 2084 -4440.38 -91.7232 -105.855 -102.571 -4467.15 -0.284182 -100.849 4.2001 -4077.89 ENERGY: 2084 2568.3912 3616.3954 5573.8027 9.9340 -90374.4324 2214.0890 0.0000 0.0000 0.0000 -76391.8202 0.0000 -76391.8202 -76391.8202 0.0000 -4331.8987 -4328.4756 329585.6008 -4331.8987 -4328.4756 LINE MINIMIZER BRACKET: DX 8.05528e-05 2.07259e-05 DU -0.0331345 0.00150524 DUDX -617.503 45.5807 216.381 PRESSURE: 2085 -4448.39 -97.4672 -99.8426 -97.4672 -4468.64 -0.268877 -99.8426 -0.268877 -4078.56 GPRESSURE: 2085 -4440.45 -91.7066 -105.872 -102.54 -4467.14 -0.294794 -100.853 4.18225 -4077.94 ENERGY: 2085 2568.3520 3616.4230 5573.8053 9.9329 -90374.4110 2214.0745 0.0000 0.0000 0.0000 -76391.8233 0.0000 -76391.8233 -76391.8233 0.0000 -4331.8625 -4328.5113 329585.6008 -4331.8625 -4328.5113 LINE MINIMIZER BRACKET: DX 7.24975e-05 8.05528e-06 DU -0.0362889 0.0031544 DUDX -617.503 -20.759 45.5807 PRESSURE: 2086 -4448.4 -97.4743 -99.8425 -97.4743 -4468.64 -0.268833 -99.8425 -0.268833 -4078.55 GPRESSURE: 2086 -4440.44 -91.7107 -105.87 -102.546 -4467.14 -0.294557 -100.852 4.18342 -4077.93 ENERGY: 2086 2568.3559 3616.4202 5573.8050 9.9330 -90374.4125 2214.0760 0.0000 0.0000 0.0000 -76391.8224 0.0000 -76391.8224 -76391.8224 0.0000 -4331.8653 -4328.5069 329585.6008 -4331.8653 -4328.5069 LINE MINIMIZER BRACKET: DX 7.24975e-05 8.05528e-07 DU -0.0362889 0.000909047 DUDX -617.503 -20.759 -14.1284 PRESSURE: 2087 -4448.39 -97.4672 -99.8426 -97.4672 -4468.64 -0.268877 -99.8426 -0.268877 -4078.56 GPRESSURE: 2087 -4440.45 -91.7066 -105.872 -102.54 -4467.14 -0.294793 -100.853 4.18225 -4077.94 ENERGY: 2087 2568.3520 3616.4230 5573.8053 9.9329 -90374.4110 2214.0745 0.0000 0.0000 0.0000 -76391.8233 0.0000 -76391.8233 -76391.8233 0.0000 -4331.8625 -4328.5113 329585.6008 -4331.8625 -4328.5113 LINE MINIMIZER REDUCING GRADIENT FROM 9475.44 TO 9.47544 PRESSURE: 2088 -4458.72 -96.8001 -100.09 -96.8001 -4474.8 0.904235 -100.09 0.904235 -4085.59 GPRESSURE: 2088 -4443.17 -91.1811 -104.632 -102.178 -4465.43 -1.33831 -101.211 4.11677 -4076.81 ENERGY: 2088 2570.3527 3615.0106 5573.6221 10.0107 -90379.1133 2214.6711 0.0000 0.0000 0.0000 -76395.4462 0.0000 -76395.4462 -76395.4462 0.0000 -4339.7028 -4328.4698 329585.6008 -4339.7028 -4328.4698 PRESSURE: 2089 -4471.01 -96.2236 -100.394 -96.2236 -4483.14 2.02368 -100.394 2.02368 -4094.59 GPRESSURE: 2089 -4445.76 -90.7339 -103.437 -101.889 -4463.77 -2.42751 -101.604 4.00421 -4075.76 ENERGY: 2089 2573.6737 3613.9951 5573.4646 10.1206 -90383.8728 2215.5416 0.0000 0.0000 0.0000 -76397.0770 0.0000 -76397.0770 -76397.0770 0.0000 -4349.5781 -4328.4306 329585.6008 -4349.5781 -4328.4306 PRESSURE: 2090 -4502.27 -95.2119 -100.849 -95.2119 -4506.32 4.2766 -100.849 4.2766 -4118.03 GPRESSURE: 2090 -4451.24 -89.9154 -100.822 -101.345 -4460.61 -4.59661 -102.171 3.79238 -4073.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2090 2584.3023 3613.1566 5573.2267 10.4372 -90393.6722 2218.1321 0.0000 0.0000 0.0000 -76394.4172 0.0000 -76394.4172 -76394.4172 0.0000 -4375.5410 -4328.4554 329585.6008 -4375.5410 -4328.4554 LINE MINIMIZER BRACKET: DX 0.000488161 0.000976322 DU -1.63084 2.65985 DUDX -5397.12 -1296.05 7003.28 PRESSURE: 2091 -4475.46 -96.0411 -100.489 -96.0411 -4486.27 2.34385 -100.489 2.34385 -4097.82 GPRESSURE: 2091 -4446.62 -90.5895 -103.041 -101.791 -4463.23 -2.82254 -101.724 3.92337 -4075.36 ENERGY: 2091 2575.0266 3613.7524 5573.4193 10.1629 -90385.4075 2215.8817 0.0000 0.0000 0.0000 -76397.1645 0.0000 -76397.1645 -76397.1645 0.0000 -4353.1809 -4328.4043 329585.6008 -4353.1809 -4328.4043 LINE MINIMIZER BRACKET: DX 0.000157367 0.000818954 DU -0.0874277 2.74727 DUDX -1296.05 32.1329 7003.28 PRESSURE: 2092 -4474.99 -96.057 -100.474 -96.057 -4485.93 2.3186 -100.474 2.3186 -4097.48 GPRESSURE: 2092 -4446.53 -90.6022 -103.075 -101.799 -4463.27 -2.77658 -101.707 3.93794 -4075.4 ENERGY: 2092 2574.8851 3613.7749 5573.4237 10.1585 -90385.2465 2215.8464 0.0000 0.0000 0.0000 -76397.1579 0.0000 -76397.1579 -76397.1579 0.0000 -4352.8026 -4328.3987 329585.6008 -4352.8026 -4328.3987 LINE MINIMIZER BRACKET: DX 1.57367e-05 0.000818954 DU -0.00657611 2.74727 DUDX -100.756 32.1329 7003.28 PRESSURE: 2093 -4475.41 -96.043 -100.487 -96.043 -4486.24 2.34284 -100.487 2.34284 -4097.78 GPRESSURE: 2093 -4446.62 -90.5911 -103.044 -101.792 -4463.23 -2.81661 -101.722 3.92618 -4075.36 ENERGY: 2093 2575.0124 3613.7547 5573.4198 10.1625 -90385.3915 2215.8782 0.0000 0.0000 0.0000 -76397.1640 0.0000 -76397.1640 -76397.1640 0.0000 -4353.1430 -4328.4039 329585.6008 -4353.1430 -4328.4039 LINE MINIMIZER BRACKET: DX 1.57367e-06 0.000818954 DU -0.000515452 2.74727 DUDX 18.8614 32.1329 7003.28 PRESSURE: 2094 -4475.46 -96.0411 -100.489 -96.0411 -4486.27 2.34385 -100.489 2.34385 -4097.82 GPRESSURE: 2094 -4446.62 -90.5895 -103.041 -101.791 -4463.23 -2.82254 -101.724 3.92336 -4075.36 ENERGY: 2094 2575.0266 3613.7524 5573.4193 10.1629 -90385.4075 2215.8817 0.0000 0.0000 0.0000 -76397.1645 0.0000 -76397.1645 -76397.1645 0.0000 -4353.1809 -4328.4043 329585.6008 -4353.1809 -4328.4043 LINE MINIMIZER REDUCING GRADIENT FROM 9152.15 TO 9.15215 PRESSURE: 2095 -4471.66 -94.5888 -100.085 -94.5888 -4486.24 5.24631 -100.085 5.24631 -4094.68 GPRESSURE: 2095 -4443.6 -89.9037 -101.82 -101.233 -4462.59 -3.03373 -102.347 4.24819 -4072.43 ENERGY: 2095 2575.1852 3612.7375 5573.2393 10.1693 -90388.6514 2216.4503 0.0000 0.0000 0.0000 -76400.8699 0.0000 -76400.8699 -76400.8699 0.0000 -4350.8612 -4326.2060 329585.6008 -4350.8612 -4326.2060 PRESSURE: 2096 -4469.66 -93.1798 -99.6486 -93.1798 -4487.93 8.00108 -99.6486 8.00108 -4093.25 GPRESSURE: 2096 -4440.28 -89.2334 -100.552 -100.679 -4461.61 -3.36169 -102.919 4.44964 -4069.35 ENERGY: 2096 2576.6247 3612.1079 5573.0859 10.1944 -90391.7312 2217.2818 0.0000 0.0000 0.0000 -76402.4364 0.0000 -76402.4364 -76402.4364 0.0000 -4350.2820 -4323.7460 329585.6008 -4350.2820 -4323.7460 PRESSURE: 2097 -4472.09 -90.3912 -98.8476 -90.3912 -4497.7 13.4185 -98.8476 13.4185 -4095.81 GPRESSURE: 2097 -4433.82 -87.8307 -98.0596 -99.5067 -4459.8 -4.06193 -104.101 4.80597 -4063.1 ENERGY: 2097 2583.3585 3612.0055 5572.8588 10.3010 -90398.1430 2219.7574 0.0000 0.0000 0.0000 -76399.8616 0.0000 -76399.8616 -76399.8616 0.0000 -4355.1996 -4318.9062 329585.6008 -4355.1996 -4318.9062 LINE MINIMIZER BRACKET: DX 0.000492147 0.000984293 DU -1.56646 2.57476 DUDX -5241.62 -1318.73 6594.47 PRESSURE: 2098 -4469.52 -92.7416 -99.5024 -92.7416 -4488.96 8.91226 -99.5024 8.91226 -4093.16 GPRESSURE: 2098 -4439.23 -89.0322 -100.124 -100.52 -4461.28 -3.47952 -103.106 4.50524 -4068.3 ENERGY: 2098 2577.3942 3611.9832 5573.0404 10.2070 -90392.7886 2217.6203 0.0000 0.0000 0.0000 -76402.5434 0.0000 -76402.5434 -76402.5434 0.0000 -4350.5492 -4322.9372 329585.6008 -4350.5492 -4322.9372 LINE MINIMIZER BRACKET: DX 0.000164949 0.000819344 DU -0.107016 2.68178 DUDX -1318.73 0.622332 6594.47 LINE MINIMIZER REDUCING GRADIENT FROM 9426.16 TO 9.42616 PRESSURE: 2099 -4460.16 -95.8744 -98.8389 -95.8744 -4478.53 13.2448 -98.8389 13.2448 -4080.62 GPRESSURE: 2099 -4440.16 -91.5914 -98.3459 -103.264 -4460.55 0.19377 -102.403 8.24844 -4064.25 ENERGY: 2099 2574.4727 3611.5492 5572.8387 10.1235 -90393.6267 2218.5775 0.0000 0.0000 0.0000 -76406.0651 0.0000 -76406.0651 -76406.0651 0.0000 -4339.7688 -4321.6570 329585.6008 -4339.7688 -4321.6570 PRESSURE: 2100 -4452.93 -99.0408 -98.0708 -99.0408 -4470.15 17.4843 -98.0708 17.4843 -4070.12 GPRESSURE: 2100 -4441.09 -94.1695 -96.4435 -106.022 -4459.75 3.79921 -101.58 11.9319 -4060.35 TIMING: 2100 CPU: 21.2892, 0.00959032/step Wall: 21.2892, 0.0095903/step, 0.00506155 hours remaining, 3634.230469 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 2572.9270 3611.5076 5572.6676 10.0794 -90394.5053 2219.7875 0.0000 0.0000 0.0000 -76407.5363 0.0000 -76407.5363 -76407.5363 0.0000 -4331.0676 -4320.3980 329585.6008 -4331.0676 -4320.3980 PRESSURE: 2101 -4444.91 -105.78 -96.49 -105.78 -4459.86 25.7005 -96.49 25.7005 -4054.71 GPRESSURE: 2101 -4442.92 -99.697 -92.5469 -111.882 -4458.27 10.8345 -99.8164 19.1202 -4052.4 ENERGY: 2101 2573.9567 3612.6031 5572.4166 10.1086 -90396.3372 2222.9886 0.0000 0.0000 0.0000 -76404.2636 0.0000 -76404.2636 -76404.2636 0.0000 -4319.8264 -4317.8622 329585.6008 -4319.8264 -4317.8622 LINE MINIMIZER BRACKET: DX 0.000482175 0.000964351 DU -1.4712 3.27262 DUDX -5181.95 -933.094 7600.41 PRESSURE: 2102 -4451.66 -99.7898 -97.9233 -99.7898 -4468.64 18.3656 -97.9233 18.3656 -4068.05 GPRESSURE: 2102 -4441.29 -94.7903 -96.0509 -106.681 -4459.61 4.54794 -101.413 12.6954 -4059.46 ENERGY: 2102 2572.7737 3611.5502 5572.6346 10.0750 -90394.6909 2220.0821 0.0000 0.0000 0.0000 -76407.5752 0.0000 -76407.5752 -76407.5752 0.0000 -4329.4523 -4320.1162 329585.6008 -4329.4523 -4320.1162 LINE MINIMIZER BRACKET: DX 0.000103986 0.000860365 DU -0.0389593 3.31158 DUDX -933.094 -15.9148 7600.41 PRESSURE: 2103 -4450.71 -100.414 -97.7847 -100.414 -4467.42 19.1503 -97.7847 19.1503 -4066.43 GPRESSURE: 2103 -4441.48 -95.3108 -95.7034 -107.23 -4459.43 5.22542 -101.261 13.3853 -4058.74 ENERGY: 2103 2572.6952 3611.5991 5572.6085 10.0727 -90394.8438 2220.3350 0.0000 0.0000 0.0000 -76407.5333 0.0000 -76407.5333 -76407.5333 0.0000 -4328.1865 -4319.8822 329585.6008 -4328.1865 -4319.8822 LINE MINIMIZER BRACKET: DX 0.000103986 8.60365e-05 DU -0.0389593 0.0419579 DUDX -933.094 -15.9148 743.8 PRESSURE: 2104 -4451.56 -99.8502 -97.9018 -99.8502 -4468.51 18.4379 -97.9018 18.4379 -4067.9 GPRESSURE: 2104 -4441.31 -94.8405 -96.0084 -106.734 -4459.58 4.6088 -101.39 12.758 -4059.39 ENERGY: 2104 2572.7639 3611.5545 5572.6320 10.0747 -90394.7060 2220.1071 0.0000 0.0000 0.0000 -76407.5738 0.0000 -76407.5738 -76407.5738 0.0000 -4329.3226 -4320.0922 329585.6008 -4329.3226 -4320.0922 LINE MINIMIZER BRACKET: DX 0.000103986 8.60365e-06 DU -0.0389593 0.00139632 DUDX -933.094 -15.9148 60.0068 PRESSURE: 2105 -4451.65 -99.7946 -97.9224 -99.7946 -4468.63 18.3707 -97.9224 18.3707 -4068.04 GPRESSURE: 2105 -4441.29 -94.794 -96.0478 -106.685 -4459.6 4.55179 -101.412 12.6995 -4059.45 ENERGY: 2105 2572.7727 3611.5506 5572.6344 10.0749 -90394.6932 2220.0846 0.0000 0.0000 0.0000 -76407.5760 0.0000 -76407.5760 -76407.5760 0.0000 -4329.4404 -4320.1149 329585.6008 -4329.4404 -4320.1149 LINE MINIMIZER BRACKET: DX 8.60365e-07 7.74329e-06 DU -0.000767359 0.00216368 DUDX -15.9148 -8.29886 60.0068 LINE MINIMIZER REDUCING GRADIENT FROM 9150.28 TO 9.15028 PRESSURE: 2106 -4442.16 -99.1661 -98.1248 -99.1661 -4457.52 16.3135 -98.1248 16.3135 -4061.43 GPRESSURE: 2106 -4438.6 -93.851 -95.4471 -105.887 -4455.16 4.18754 -101.113 12.2983 -4055.71 ENERGY: 2106 2570.4671 3612.7191 5572.4429 9.9921 -90397.7595 2221.1430 0.0000 0.0000 0.0000 -76410.9952 0.0000 -76410.9952 -76410.9952 0.0000 -4320.3679 -4316.4908 329585.6008 -4320.3679 -4316.4908 PRESSURE: 2107 -4434.73 -98.5316 -98.2951 -98.5316 -4448.48 14.2284 -98.2951 14.2284 -4056.71 GPRESSURE: 2107 -4435.86 -92.8877 -94.8154 -105.061 -4450.73 3.83263 -100.777 11.8979 -4051.98 ENERGY: 2107 2569.5660 3614.2780 5572.2740 9.9393 -90400.8262 2222.4289 0.0000 0.0000 0.0000 -76412.3400 0.0000 -76412.3400 -76412.3400 0.0000 -4313.3058 -4312.8572 329585.6008 -4313.3058 -4312.8572 PRESSURE: 2108 -4426.73 -97.3461 -98.7056 -97.3461 -4436.91 9.73835 -98.7056 9.73835 -4053.2 GPRESSURE: 2108 -4430.92 -91.0281 -93.6621 -103.454 -4442.18 2.91601 -100.177 10.8741 -4044.81 ENERGY: 2108 2571.9812 3618.5685 5572.0036 9.9238 -90407.3195 2225.7035 0.0000 0.0000 0.0000 -76409.1389 0.0000 -76409.1389 -76409.1389 0.0000 -4305.6134 -4305.9699 329585.6008 -4305.6134 -4305.9699 LINE MINIMIZER BRACKET: DX 0.000486331 0.000972663 DU -1.34474 3.20105 DUDX -4976.48 -793.359 7620.01 PRESSURE: 2109 -4433.52 -98.4417 -98.3495 -98.4417 -4446.95 13.8052 -98.3495 13.8052 -4056.04 GPRESSURE: 2109 -4435.33 -92.7312 -94.7095 -104.93 -4449.88 3.75698 -100.729 11.8165 -4051.29 ENERGY: 2109 2569.5544 3614.6366 5572.2429 9.9324 -90401.4697 2222.7138 0.0000 0.0000 0.0000 -76412.3896 0.0000 -76412.3896 -76412.3896 0.0000 -4312.1695 -4312.1654 329585.6008 -4312.1695 -4312.1654 LINE MINIMIZER BRACKET: DX 9.72663e-05 0.000875397 DU -0.049605 3.25065 DUDX -793.359 44.652 7620.01 PRESSURE: 2110 -4433.65 -98.4409 -98.3497 -98.4409 -4447.11 13.8461 -98.3497 13.8461 -4056.12 GPRESSURE: 2110 -4435.4 -92.7382 -94.7263 -104.934 -4449.97 3.76412 -100.74 11.8232 -4051.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110 2569.5530 3614.6001 5572.2460 9.9330 -90401.4149 2222.6849 0.0000 0.0000 0.0000 -76412.3980 0.0000 -76412.3980 -76412.3980 0.0000 -4312.2908 -4312.2455 329585.6008 -4312.2908 -4312.2455 LINE MINIMIZER BRACKET: DX 8.75397e-05 9.72663e-06 DU -0.0580002 0.00839527 DUDX -793.359 -39.0912 44.652 PRESSURE: 2111 -4433.64 -98.4401 -98.3499 -98.4401 -4447.09 13.8417 -98.3499 13.8417 -4056.11 GPRESSURE: 2111 -4435.39 -92.7367 -94.725 -104.932 -4449.96 3.76307 -100.739 11.8222 -4051.36 ENERGY: 2111 2569.5531 3614.6037 5572.2456 9.9330 -90401.4212 2222.6878 0.0000 0.0000 0.0000 -76412.3980 0.0000 -76412.3980 -76412.3980 0.0000 -4312.2796 -4312.2385 329585.6008 -4312.2796 -4312.2385 LINE MINIMIZER BRACKET: DX 9.72663e-07 8.75397e-06 DU -3.11792e-05 0.00842645 DUDX -39.0912 -30.7014 44.652 PRESSURE: 2112 -4433.63 -98.4382 -98.3504 -98.4382 -4447.08 13.838 -98.3504 13.838 -4056.1 GPRESSURE: 2112 -4435.39 -92.7341 -94.7242 -104.93 -4449.95 3.76261 -100.738 11.822 -4051.35 ENERGY: 2112 2569.5532 3614.6070 5572.2454 9.9329 -90401.4260 2222.6904 0.0000 0.0000 0.0000 -76412.3971 0.0000 -76412.3971 -76412.3971 0.0000 -4312.2685 -4312.2312 329585.6008 -4312.2685 -4312.2312 LINE MINIMIZER BRACKET: DX 9.72663e-07 8.75397e-07 DU -3.11792e-05 0.000860496 DUDX -39.0912 -30.7014 -23.1417 PRESSURE: 2113 -4433.64 -98.4401 -98.3499 -98.4401 -4447.09 13.8417 -98.3499 13.8417 -4056.11 GPRESSURE: 2113 -4435.39 -92.7367 -94.7249 -104.932 -4449.96 3.76306 -100.739 11.8221 -4051.36 ENERGY: 2113 2569.5531 3614.6037 5572.2456 9.9330 -90401.4213 2222.6878 0.0000 0.0000 0.0000 -76412.3980 0.0000 -76412.3980 -76412.3980 0.0000 -4312.2796 -4312.2385 329585.6008 -4312.2796 -4312.2385 LINE MINIMIZER REDUCING GRADIENT FROM 8758.87 TO 8.75887 PRESSURE: 2114 -4435.22 -98.9792 -98.5069 -98.9792 -4448.84 12.0419 -98.5069 12.0419 -4058.5 GPRESSURE: 2114 -4435.59 -94.152 -94.666 -106.357 -4449.66 2.76902 -101.203 10.7261 -4050.64 ENERGY: 2114 2569.6214 3617.2622 5572.0584 9.8663 -90408.4634 2223.7695 0.0000 0.0000 0.0000 -76415.8856 0.0000 -76415.8856 -76415.8856 0.0000 -4314.1860 -4311.9628 329585.6008 -4314.1860 -4311.9628 PRESSURE: 2115 -4438.89 -99.5859 -98.7879 -99.5859 -4452.56 10.1082 -98.7879 10.1082 -4062.73 GPRESSURE: 2115 -4435.85 -95.6534 -94.7432 -107.853 -4449.34 1.67084 -101.795 9.52607 -4049.98 ENERGY: 2115 2570.8778 3620.2858 5571.8927 9.8176 -90415.5507 2225.0543 0.0000 0.0000 0.0000 -76417.6225 0.0000 -76417.6225 -76417.6225 0.0000 -4318.0616 -4311.7209 329585.6008 -4318.0616 -4311.7209 PRESSURE: 2116 -4452.3 -100.716 -99.3226 -100.716 -4465.98 6.26811 -99.3226 6.26811 -4076.48 GPRESSURE: 2116 -4436.3 -98.5587 -94.9179 -110.77 -4448.71 -0.382945 -102.977 7.2432 -4048.54 ENERGY: 2116 2576.9741 3627.4279 5571.6260 9.7743 -90429.7593 2228.2533 0.0000 0.0000 0.0000 -76415.7038 0.0000 -76415.7038 -76415.7038 0.0000 -4331.5874 -4311.1832 329585.6008 -4331.5874 -4311.1832 LINE MINIMIZER BRACKET: DX 0.00049383 0.00098766 DU -1.73686 1.91871 DUDX -5221.26 -1669.14 5503.69 PRESSURE: 2117 -4441.25 -99.8277 -98.9033 -99.8277 -4454.91 9.25377 -98.9033 9.25377 -4065.24 GPRESSURE: 2117 -4435.93 -96.305 -94.7703 -108.509 -4449.15 1.2182 -102.056 9.01893 -4049.62 ENERGY: 2117 2571.8609 3621.8064 5571.8234 9.8012 -90418.7998 2225.7181 0.0000 0.0000 0.0000 -76417.7897 0.0000 -76417.7897 -76417.7897 0.0000 -4320.4685 -4311.5685 329585.6008 -4320.4685 -4311.5685 LINE MINIMIZER BRACKET: DX 0.000228215 0.000759445 DU -0.167278 2.08599 DUDX -1669.14 -20.3751 5503.69 PRESSURE: 2118 -4442.14 -99.9126 -98.9549 -99.9126 -4455.84 8.96618 -98.9549 8.96618 -4066.19 GPRESSURE: 2118 -4435.97 -96.5263 -94.7926 -108.729 -4449.14 1.06493 -102.155 8.84915 -4049.53 ENERGY: 2118 2572.2446 3622.3298 5571.8014 9.7966 -90419.9071 2225.9489 0.0000 0.0000 0.0000 -76417.7858 0.0000 -76417.7858 -76417.7858 0.0000 -4321.3905 -4311.5466 329585.6008 -4321.3905 -4311.5466 LINE MINIMIZER BRACKET: DX 0.000228215 7.59445e-05 DU -0.167278 0.00391173 DUDX -1669.14 -20.3751 529.085 PRESSURE: 2119 -4441.38 -99.8348 -98.9119 -99.8348 -4455.04 9.21247 -98.9119 9.21247 -4065.38 GPRESSURE: 2119 -4435.94 -96.3315 -94.775 -108.535 -4449.15 1.19645 -102.071 8.9948 -4049.61 ENERGY: 2119 2571.9136 3621.8801 5571.8202 9.8005 -90418.9591 2225.7505 0.0000 0.0000 0.0000 -76417.7942 0.0000 -76417.7942 -76417.7942 0.0000 -4320.5992 -4311.5684 329585.6008 -4320.5992 -4311.5684 LINE MINIMIZER BRACKET: DX 1.07632e-05 6.51813e-05 DU -0.00443056 0.00834229 DUDX -20.3751 57.4064 529.085 PRESSURE: 2120 -4441.36 -99.8364 -98.9137 -99.8364 -4455.03 9.21902 -98.9137 9.21902 -4065.36 GPRESSURE: 2120 -4435.94 -96.331 -94.7776 -108.535 -4449.16 1.20093 -102.072 8.99962 -4049.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2120 2571.9083 3621.8727 5571.8206 9.8006 -90418.9430 2225.7473 0.0000 0.0000 0.0000 -76417.7936 0.0000 -76417.7936 -76417.7936 0.0000 -4320.5859 -4311.5682 329585.6008 -4320.5859 -4311.5682 LINE MINIMIZER BRACKET: DX 1.07632e-06 6.51813e-05 DU -0.000576598 0.00834229 DUDX 49.6311 57.4064 529.085 PRESSURE: 2121 -4441.38 -99.8348 -98.9119 -99.8348 -4455.04 9.21247 -98.9119 9.21247 -4065.38 GPRESSURE: 2121 -4435.94 -96.3315 -94.775 -108.535 -4449.15 1.19645 -102.071 8.9948 -4049.61 ENERGY: 2121 2571.9136 3621.8801 5571.8202 9.8005 -90418.9591 2225.7505 0.0000 0.0000 0.0000 -76417.7942 0.0000 -76417.7942 -76417.7942 0.0000 -4320.5992 -4311.5684 329585.6008 -4320.5992 -4311.5684 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 9661.66 TO 9.66166 PRESSURE: 2122 -4362.48 -88.7255 -77.5829 -88.7255 -4402.78 20.9329 -77.5829 20.9329 -3996.18 GPRESSURE: 2122 -4423.36 -83.2818 -89.6359 -90.7425 -4453.99 2.15431 -98.3432 14.0868 -4064.86 ENERGY: 2122 2612.9426 3621.5669 5571.8095 10.6282 -90402.0819 2222.9758 0.0000 0.0000 0.0000 -76362.1589 0.0000 -76362.1589 -76362.1589 0.0000 -4253.8136 -4314.0672 329585.6008 -4253.8136 -4314.0672 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 55.6352 DUDX -9661.66 -9661.66 36811.3 PRESSURE: 2123 -4422.83 -97.0919 -94.4783 -97.0919 -4442.03 11.7172 -94.4783 11.7172 -4047.73 GPRESSURE: 2123 -4432.42 -93.275 -93.7828 -104.495 -4449.09 1.48172 -101.388 10.1565 -4050.95 ENERGY: 2123 2567.9530 3619.1470 5571.6937 9.8281 -90415.4546 2224.9273 0.0000 0.0000 0.0000 -76421.9055 0.0000 -76421.9055 -76421.9055 0.0000 -4304.1950 -4310.8194 329585.6008 -4304.1950 -4310.8194 LINE MINIMIZER BRACKET: DX 0.000851259 0.00324474 DU -4.11131 59.7465 DUDX -9661.66 5.26192 36811.3 LINE MINIMIZER REDUCING GRADIENT FROM 10023.7 TO 10.0237 PRESSURE: 2124 -4421.78 -100.724 -93.7216 -100.724 -4442.15 12.9467 -93.7216 12.9467 -4046.77 GPRESSURE: 2124 -4434.95 -96.6616 -94.1648 -107.477 -4453.03 1.9189 -101.018 10.638 -4055.66 ENERGY: 2124 2566.4638 3618.2418 5571.6661 9.8967 -90416.4481 2224.1739 0.0000 0.0000 0.0000 -76426.0058 0.0000 -76426.0058 -76426.0058 0.0000 -4303.5664 -4314.5478 329585.6008 -4303.5664 -4314.5478 PRESSURE: 2125 -4421.17 -104.405 -92.9373 -104.405 -4442.7 14.282 -92.9373 14.282 -4046.25 GPRESSURE: 2125 -4437.57 -100.096 -94.5309 -110.504 -4457.07 2.45538 -100.63 11.2193 -4060.47 ENERGY: 2125 2566.2375 3617.8216 5571.6700 10.0123 -90417.4496 2223.5149 0.0000 0.0000 0.0000 -76428.1934 0.0000 -76428.1934 -76428.1934 0.0000 -4303.3758 -4318.3696 329585.6008 -4303.3758 -4318.3696 PRESSURE: 2126 -4421.27 -111.939 -91.1455 -111.939 -4445.03 16.9363 -91.1455 16.9363 -4046.48 GPRESSURE: 2126 -4443.04 -107.129 -95.0746 -116.711 -4465.35 3.47985 -99.6547 12.3469 -4070.35 ENERGY: 2126 2569.5703 3618.4362 5571.7726 10.3854 -90419.4312 2222.4780 0.0000 0.0000 0.0000 -76426.7886 0.0000 -76426.7886 -76426.7886 0.0000 -4304.2585 -4326.2467 329585.6008 -4304.2585 -4326.2467 LINE MINIMIZER BRACKET: DX 0.00050492 0.00100984 DU -2.18759 1.40471 DUDX -6227.14 -2432.49 5152.19 PRESSURE: 2127 -4420.97 -106.779 -92.4049 -106.779 -4443.27 15.107 -92.4049 15.107 -4046.11 GPRESSURE: 2127 -4439.24 -102.313 -94.7376 -112.458 -4459.67 2.76554 -100.354 11.5623 -4063.54 ENERGY: 2127 2566.7504 3617.8067 5571.6889 10.1104 -90418.0619 2223.1445 0.0000 0.0000 0.0000 -76428.5610 0.0000 -76428.5610 -76428.5610 0.0000 -4303.4489 -4320.8180 329585.6008 -4303.4489 -4320.8180 LINE MINIMIZER BRACKET: DX 0.000321226 0.000688613 DU -0.367617 1.77233 DUDX -2432.49 -19.1687 5152.19 PRESSURE: 2128 -4420.97 -107.286 -92.2762 -107.286 -4443.43 15.2849 -92.2762 15.2849 -4046.12 GPRESSURE: 2128 -4439.62 -102.785 -94.7686 -112.874 -4460.26 2.83233 -100.28 11.6363 -4064.22 ENERGY: 2128 2566.9268 3617.8291 5571.6946 10.1339 -90418.2083 2223.0700 0.0000 0.0000 0.0000 -76428.5538 0.0000 -76428.5538 -76428.5538 0.0000 -4303.5050 -4321.3650 329585.6008 -4303.5050 -4321.3650 LINE MINIMIZER BRACKET: DX 0.000321226 6.88613e-05 DU -0.367617 0.00714461 DUDX -2432.49 -19.1687 498.097 PRESSURE: 2129 -4420.97 -106.829 -92.3917 -106.829 -4443.28 15.123 -92.3917 15.123 -4046.11 GPRESSURE: 2129 -4439.27 -102.359 -94.7403 -112.498 -4459.73 2.77047 -100.346 11.5679 -4063.61 ENERGY: 2129 2566.7670 3617.8086 5571.6894 10.1127 -90418.0757 2223.1370 0.0000 0.0000 0.0000 -76428.5610 0.0000 -76428.5610 -76428.5610 0.0000 -4303.4532 -4320.8716 329585.6008 -4303.4532 -4320.8716 LINE MINIMIZER BRACKET: DX 6.88613e-06 6.19752e-05 DU -1.30161e-05 0.00715763 DUDX -19.1687 32.5552 498.097 LINE MINIMIZER REDUCING GRADIENT FROM 15245.5 TO 15.2455 PRESSURE: 2130 -4426.96 -103.291 -94.9164 -103.291 -4449.99 10.0241 -94.9164 10.0241 -4055.08 GPRESSURE: 2130 -4437.43 -99.3714 -97.1626 -109.324 -4459.63 -1.46006 -100.865 7.03485 -4064.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2130 2567.8873 3618.1170 5571.6830 10.1915 -90423.8529 2222.4082 0.0000 0.0000 0.0000 -76433.5658 0.0000 -76433.5658 -76433.5658 0.0000 -4310.6769 -4320.5547 329585.6008 -4310.6769 -4320.5547 PRESSURE: 2131 -4433.48 -99.7966 -97.4621 -99.7966 -4457.23 4.97128 -97.4621 4.97128 -4064.59 GPRESSURE: 2131 -4435.54 -96.4064 -99.5883 -106.174 -4459.48 -5.63638 -101.377 2.55937 -4065.56 ENERGY: 2131 2570.1503 3618.8640 5571.6945 10.2879 -90429.6266 2221.8469 0.0000 0.0000 0.0000 -76436.7830 0.0000 -76436.7830 -76436.7830 0.0000 -4318.4314 -4320.1946 329585.6008 -4318.4314 -4320.1946 PRESSURE: 2132 -4448.15 -93.0322 -102.507 -93.0322 -4473.39 -5.29695 -102.507 -5.29695 -4085.42 GPRESSURE: 2132 -4431.69 -90.6484 -104.33 -100.036 -4459.17 -14.129 -102.286 -6.5312 -4067.56 ENERGY: 2132 2578.1103 3621.6730 5571.7712 10.5336 -90441.2611 2221.2209 0.0000 0.0000 0.0000 -76437.9521 0.0000 -76437.9521 -76437.9521 0.0000 -4335.6535 -4319.4726 329585.6008 -4335.6535 -4319.4726 PRESSURE: 2133 -4483.92 -80.3748 -112.635 -80.3748 -4512.17 -25.8913 -112.635 -25.8913 -4133.61 GPRESSURE: 2133 -4423.56 -79.7678 -113.581 -88.3726 -4458.16 -31.0503 -103.832 -24.6466 -4071.17 ENERGY: 2133 2607.8211 3632.5471 5572.1424 11.2389 -90464.5225 2221.9180 0.0000 0.0000 0.0000 -76418.8550 0.0000 -76418.8550 -76418.8550 0.0000 -4376.5695 -4317.6305 329585.6008 -4376.5695 -4317.6305 LINE MINIMIZER BRACKET: DX 0.000774306 0.00154861 DU -1.16902 19.097 DUDX -6056.6 3134.25 21547.4 PRESSURE: 2134 -4443.01 -95.2727 -100.82 -95.2727 -4467.71 -1.8404 -100.82 -1.8404 -4078.11 GPRESSURE: 2134 -4433.05 -92.5596 -102.755 -102.075 -4459.31 -11.2757 -102.007 -3.47658 -4066.86 ENERGY: 2134 2574.9117 3620.5292 5571.7372 10.4428 -90437.3419 2221.3586 0.0000 0.0000 0.0000 -76438.3623 0.0000 -76438.3623 -76438.3623 0.0000 -4329.6094 -4319.7398 329585.6008 -4329.6094 -4319.7398 LINE MINIMIZER BRACKET: DX 0.000513016 0.00026129 DU -1.57931 0.410288 DUDX -6056.6 32.2414 3134.25 PRESSURE: 2135 -4442 -95.7178 -100.493 -95.7178 -4466.62 -1.15868 -100.493 -1.15868 -4076.72 GPRESSURE: 2135 -4433.29 -92.9393 -102.449 -102.478 -4459.33 -10.7122 -101.955 -2.87315 -4066.74 ENERGY: 2135 2574.3451 3620.3280 5571.7315 10.4259 -90436.5696 2221.3944 0.0000 0.0000 0.0000 -76438.3446 0.0000 -76438.3446 -76438.3446 0.0000 -4328.4481 -4319.7869 329585.6008 -4328.4481 -4319.7869 LINE MINIMIZER BRACKET: DX 5.13016e-05 0.00026129 DU -0.0177536 0.410288 DUDX -576.726 32.2414 3134.25 PRESSURE: 2136 -4442.9 -95.3189 -100.794 -95.3189 -4467.6 -1.77067 -100.794 -1.77067 -4077.97 GPRESSURE: 2136 -4433.07 -92.5991 -102.731 -102.117 -4459.31 -11.2178 -102.008 -3.41475 -4066.85 ENERGY: 2136 2574.8542 3620.5087 5571.7366 10.4411 -90437.2611 2221.3621 0.0000 0.0000 0.0000 -76438.3584 0.0000 -76438.3584 -76438.3584 0.0000 -4329.4886 -4319.7404 329585.6008 -4329.4886 -4319.7404 LINE MINIMIZER BRACKET: DX 5.13016e-06 0.00026129 DU -0.00391179 0.410288 DUDX -28.6737 32.2414 3134.25 PRESSURE: 2137 -4443 -95.2777 -100.819 -95.2777 -4467.7 -1.83232 -100.819 -1.83232 -4078.09 GPRESSURE: 2137 -4433.05 -92.5639 -102.755 -102.079 -4459.31 -11.2688 -102.009 -3.46929 -4066.85 ENERGY: 2137 2574.9060 3620.5271 5571.7372 10.4426 -90437.3319 2221.3590 0.0000 0.0000 0.0000 -76438.3601 0.0000 -76438.3601 -76438.3601 0.0000 -4329.5951 -4319.7377 329585.6008 -4329.5951 -4319.7377 LINE MINIMIZER BRACKET: DX 5.13016e-07 0.00026129 DU -0.00226389 0.410288 DUDX 26.1404 32.2414 3134.25 PRESSURE: 2138 -4443.01 -95.2727 -100.82 -95.2727 -4467.71 -1.84039 -100.82 -1.84039 -4078.11 GPRESSURE: 2138 -4433.05 -92.5596 -102.755 -102.075 -4459.31 -11.2757 -102.007 -3.47658 -4066.86 ENERGY: 2138 2574.9117 3620.5292 5571.7372 10.4428 -90437.3419 2221.3586 0.0000 0.0000 0.0000 -76438.3624 0.0000 -76438.3624 -76438.3624 0.0000 -4329.6094 -4319.7398 329585.6008 -4329.6094 -4319.7398 LINE MINIMIZER REDUCING GRADIENT FROM 18172.1 TO 18.1721 PRESSURE: 2139 -4459.93 -98.6846 -96.2504 -98.6846 -4482.57 -1.09252 -96.2504 -1.09252 -4095.07 GPRESSURE: 2139 -4439.81 -96.7504 -99.5443 -105.641 -4464.86 -7.83324 -95.1288 -1.64082 -4075.87 ENERGY: 2139 2577.4062 3621.1315 5571.6132 10.2562 -90449.1169 2221.3316 0.0000 0.0000 0.0000 -76447.3781 0.0000 -76447.3781 -76447.3781 0.0000 -4345.8570 -4326.8493 329585.6008 -4345.8570 -4326.8493 PRESSURE: 2140 -4479.49 -102.304 -91.7571 -102.304 -4500.24 -0.447627 -91.7571 -0.447627 -4115.03 GPRESSURE: 2140 -4446.21 -101.028 -96.3559 -109.288 -4470.11 -4.47938 -88.2641 0.110772 -4084.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2140 2585.3162 3623.4499 5571.5596 10.1553 -90460.8953 2222.1536 0.0000 0.0000 0.0000 -76448.2607 0.0000 -76448.2607 -76448.2607 0.0000 -4364.9208 -4333.7296 329585.6008 -4364.9208 -4333.7296 PRESSURE: 2141 -4526.49 -110.545 -82.6606 -110.545 -4544.59 0.808753 -82.6606 0.808753 -4164.09 GPRESSURE: 2141 -4457.85 -110.192 -89.6797 -117.184 -4480.23 2.26647 -74.2295 3.64639 -4103.02 ENERGY: 2141 2617.4671 3633.2372 5571.6595 10.2103 -90484.6061 2226.2928 0.0000 0.0000 0.0000 -76425.7391 0.0000 -76425.7391 -76425.7391 0.0000 -4411.7220 -4347.0335 329585.6008 -4411.7220 -4347.0335 LINE MINIMIZER BRACKET: DX 0.000717925 0.00143585 DU -0.882578 22.5215 DUDX -6892.79 4389.1 27012.5 PRESSURE: 2142 -4471.56 -100.86 -93.5279 -100.86 -4493.05 -0.705968 -93.5279 -0.705968 -4106.9 GPRESSURE: 2142 -4443.77 -99.3426 -97.6252 -107.851 -4468.14 -5.79728 -90.9687 -0.583557 -4081.38 ENERGY: 2142 2581.5810 3622.3401 5571.5722 10.1846 -90456.3190 2221.7324 0.0000 0.0000 0.0000 -76448.9087 0.0000 -76448.9087 -76448.9087 0.0000 -4357.1674 -4331.0969 329585.6008 -4357.1674 -4331.0969 LINE MINIMIZER BRACKET: DX 0.000437505 0.00028042 DU -1.53067 0.648091 DUDX -6892.79 -18.8699 4389.1 PRESSURE: 2143 -4472.33 -100.999 -93.3482 -100.999 -4493.76 -0.681713 -93.3482 -0.681713 -4107.69 GPRESSURE: 2143 -4444.02 -99.5075 -97.4966 -107.99 -4468.35 -5.66693 -90.6951 -0.51605 -4081.72 ENERGY: 2143 2581.9172 3622.4393 5571.5705 10.1810 -90456.7791 2221.7688 0.0000 0.0000 0.0000 -76448.9023 0.0000 -76448.9023 -76448.9023 0.0000 -4357.9263 -4331.3651 329585.6008 -4357.9263 -4331.3651 LINE MINIMIZER BRACKET: DX 0.000437505 2.8042e-05 DU -1.53067 0.00641215 DUDX -6892.79 -18.8699 421.868 PRESSURE: 2144 -4471.63 -100.875 -93.5118 -100.875 -4493.12 -0.703433 -93.5118 -0.703433 -4106.97 GPRESSURE: 2144 -4443.8 -99.3605 -97.6143 -107.867 -4468.16 -5.78416 -90.9433 -0.576607 -4081.41 ENERGY: 2144 2581.6142 3622.3499 5571.5720 10.1842 -90456.3632 2221.7360 0.0000 0.0000 0.0000 -76448.9069 0.0000 -76448.9069 -76448.9069 0.0000 -4357.2410 -4331.1216 329585.6008 -4357.2410 -4331.1216 LINE MINIMIZER BRACKET: DX 0.000437505 2.8042e-06 DU -1.53067 0.00187962 DUDX -6892.79 -18.8699 25.2001 PRESSURE: 2145 -4471.56 -100.861 -93.5262 -100.861 -4493.05 -0.705703 -93.5262 -0.705703 -4106.91 GPRESSURE: 2145 -4443.78 -99.3443 -97.6239 -107.853 -4468.14 -5.79598 -90.966 -0.582845 -4081.38 ENERGY: 2145 2581.5843 3622.3410 5571.5722 10.1845 -90456.3236 2221.7328 0.0000 0.0000 0.0000 -76448.9087 0.0000 -76448.9087 -76448.9087 0.0000 -4357.1750 -4331.0996 329585.6008 -4357.1750 -4331.0996 LINE MINIMIZER BRACKET: DX 0.000437505 2.8042e-07 DU -1.53067 3.50823e-06 DUDX -6892.79 -18.8699 -14.463 PRESSURE: 2146 -4471.56 -100.86 -93.5279 -100.86 -4493.05 -0.705968 -93.5279 -0.705968 -4106.9 GPRESSURE: 2146 -4443.77 -99.3425 -97.6252 -107.851 -4468.14 -5.79727 -90.9687 -0.583548 -4081.38 ENERGY: 2146 2581.5810 3622.3401 5571.5722 10.1846 -90456.3189 2221.7324 0.0000 0.0000 0.0000 -76448.9087 0.0000 -76448.9087 -76448.9087 0.0000 -4357.1674 -4331.0969 329585.6008 -4357.1674 -4331.0969 LINE MINIMIZER REDUCING GRADIENT FROM 17302.9 TO 17.3029 PRESSURE: 2147 -4453.46 -95.9929 -96.9973 -95.9929 -4473.34 -2.33002 -96.9973 -2.33002 -4086.31 GPRESSURE: 2147 -4443.36 -93.7625 -103.967 -101.204 -4465.18 -5.38834 -94.7272 -2.01634 -4079 ENERGY: 2147 2575.9048 3620.0656 5571.4226 9.9773 -90456.4776 2222.1864 0.0000 0.0000 0.0000 -76456.9210 0.0000 -76456.9210 -76456.9210 0.0000 -4337.7026 -4329.1804 329585.6008 -4337.7026 -4329.1804 PRESSURE: 2148 -4437.97 -91.3052 -100.454 -91.3052 -4456.37 -3.94389 -100.454 -3.94389 -4068.64 GPRESSURE: 2148 -4442.67 -88.3215 -110.186 -94.6895 -4462.11 -4.9837 -98.3552 -3.47304 -4076.69 ENERGY: 2148 2575.9576 3619.4805 5571.3768 9.9779 -90456.6032 2223.3979 0.0000 0.0000 0.0000 -76456.4126 0.0000 -76456.4126 -76456.4126 0.0000 -4320.9921 -4327.1566 329585.6008 -4320.9921 -4327.1566 LINE MINIMIZER BRACKET: DX 0.000708106 0.000708106 DU -8.01223 0.508408 DUDX -17302.9 -5340.22 6595.5 PRESSURE: 2149 -4446.27 -93.9095 -98.5245 -93.9095 -4465.51 -3.04529 -98.5245 -3.04529 -4078.13 GPRESSURE: 2149 -4443.05 -91.3527 -106.725 -98.3231 -4463.82 -5.21267 -96.3454 -2.65789 -4077.94 ENERGY: 2149 2575.2223 3619.5997 5571.3897 9.9518 -90456.5118 2222.6276 0.0000 0.0000 0.0000 -76457.7207 0.0000 -76457.7207 -76457.7207 0.0000 -4329.9680 -4328.2715 329585.6008 -4329.9680 -4328.2715 LINE MINIMIZER BRACKET: DX 0.000312093 0.000396014 DU -0.799724 1.30813 DUDX -5340.22 -77.0679 6595.5 PRESSURE: 2150 -4445.41 -93.6302 -98.7128 -93.6302 -4464.57 -3.15212 -98.7128 -3.15212 -4077.13 GPRESSURE: 2150 -4443.02 -91.0318 -107.067 -97.9412 -4463.67 -5.206 -96.5439 -2.75584 -4077.8 TIMING: 2150 CPU: 21.7706, 0.00962696/step Wall: 21.7705, 0.00962696/step, 0.00494719 hours remaining, 3634.230469 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 2575.2152 3619.5641 5571.3870 9.9515 -90456.5236 2222.6940 0.0000 0.0000 0.0000 -76457.7118 0.0000 -76457.7118 -76457.7118 0.0000 -4329.0340 -4328.1644 329585.6008 -4329.0340 -4328.1644 LINE MINIMIZER BRACKET: DX 0.000312093 3.96014e-05 DU -0.799724 0.00887536 DUDX -5340.22 -77.0679 590.448 PRESSURE: 2151 -4446.16 -93.8757 -98.5508 -93.8757 -4465.39 -3.05461 -98.5508 -3.05461 -4078 GPRESSURE: 2151 -4443.05 -91.3135 -106.771 -98.2762 -4463.81 -5.20744 -96.3727 -2.66641 -4077.92 ENERGY: 2151 2575.2204 3619.5949 5571.3893 9.9517 -90456.5141 2222.6360 0.0000 0.0000 0.0000 -76457.7218 0.0000 -76457.7218 -76457.7218 0.0000 -4329.8490 -4328.2587 329585.6008 -4329.8490 -4328.2587 LINE MINIMIZER BRACKET: DX 5.06663e-06 3.45347e-05 DU -0.00113517 0.0100105 DUDX -77.0679 8.33789 590.448 LINE MINIMIZER REDUCING GRADIENT FROM 13898.7 TO 13.8987 PRESSURE: 2152 -4440.3 -94.3806 -99.0209 -94.3806 -4458.7 -3.70143 -99.0209 -3.70143 -4077.02 GPRESSURE: 2152 -4444.92 -91.8757 -106.745 -98.6509 -4463.7 -4.72412 -96.5906 -2.31009 -4079.72 ENERGY: 2152 2571.8353 3618.7668 5571.3002 9.9268 -90456.6194 2222.9056 0.0000 0.0000 0.0000 -76461.8849 0.0000 -76461.8849 -76461.8849 0.0000 -4325.3397 -4329.4475 329585.6008 -4325.3397 -4329.4475 PRESSURE: 2153 -4435.04 -95.0057 -99.5167 -95.0057 -4452.52 -4.33333 -99.5167 -4.33333 -4076.77 GPRESSURE: 2153 -4446.87 -92.5451 -106.739 -99.1356 -4463.58 -4.23434 -96.8286 -1.94143 -4081.72 ENERGY: 2153 2569.7451 3618.3197 5571.2289 9.9203 -90456.7714 2223.2979 0.0000 0.0000 0.0000 -76464.2594 0.0000 -76464.2594 -76464.2594 0.0000 -4321.4422 -4330.7241 329585.6008 -4321.4422 -4330.7241 PRESSURE: 2154 -4426.01 -96.2772 -100.491 -96.2772 -4441.81 -5.56173 -100.491 -5.56173 -4078.01 GPRESSURE: 2154 -4450.71 -93.8623 -106.686 -100.093 -4463.41 -3.23438 -97.2622 -1.18432 -4085.91 ENERGY: 2154 2569.4454 3618.5712 5571.1402 9.9623 -90457.0391 2224.4484 0.0000 0.0000 0.0000 -76463.4716 0.0000 -76463.4716 -76463.4716 0.0000 -4315.2779 -4333.3446 329585.6008 -4315.2779 -4333.3446 LINE MINIMIZER BRACKET: DX 0.000366405 0.00073281 DU -2.37454 0.787815 DUDX -8899.83 -3904.84 6076.26 PRESSURE: 2155 -4431.28 -95.4871 -99.9184 -95.4871 -4448.06 -4.82797 -99.9184 -4.82797 -4076.99 GPRESSURE: 2155 -4448.41 -93.0507 -106.742 -99.5006 -4463.5 -3.85366 -97.0203 -1.65639 -4083.35 ENERGY: 2155 2569.0113 3618.2361 5571.1856 9.9281 -90456.8905 2223.6910 0.0000 0.0000 0.0000 -76464.8384 0.0000 -76464.8384 -76464.8384 0.0000 -4318.7759 -4331.7518 329585.6008 -4318.7759 -4331.7518 LINE MINIMIZER BRACKET: DX 0.000287306 0.000445504 DU -0.579008 1.36682 DUDX -3904.84 9.38403 6076.26 LINE MINIMIZER REDUCING GRADIENT FROM 12748.6 TO 12.7486 PRESSURE: 2156 -4435.94 -93.3631 -99.7347 -93.3631 -4450.26 -5.48462 -99.7347 -5.48462 -4078.42 GPRESSURE: 2156 -4450.2 -91.827 -104.246 -98.2924 -4461.54 -3.65647 -96.1871 -1.53276 -4080.66 ENERGY: 2156 2569.1233 3618.2382 5571.0491 9.8770 -90460.8120 2223.9059 0.0000 0.0000 0.0000 -76468.6186 0.0000 -76468.6186 -76468.6186 0.0000 -4321.5413 -4330.7987 329585.6008 -4321.5413 -4330.7987 PRESSURE: 2157 -4441.2 -91.2827 -99.5325 -91.2827 -4452.96 -6.14368 -99.5325 -6.14368 -4080.36 GPRESSURE: 2157 -4452.14 -90.6361 -101.718 -97.1212 -4459.64 -3.4613 -95.323 -1.411 -4078.06 ENERGY: 2157 2570.1256 3618.5963 5570.9307 9.8443 -90464.8058 2224.2099 0.0000 0.0000 0.0000 -76471.0990 0.0000 -76471.0990 -76471.0990 0.0000 -4324.8421 -4329.9469 329585.6008 -4324.8421 -4329.9469 PRESSURE: 2158 -4452.73 -87.1988 -99.2408 -87.1988 -4459.47 -7.4328 -99.2408 -7.4328 -4085.69 GPRESSURE: 2158 -4455.73 -88.3177 -96.7376 -94.8363 -4455.63 -3.03624 -93.6735 -1.1415 -4073.01 ENERGY: 2158 2574.8086 3620.3789 5570.7487 9.8338 -90472.6513 2225.0837 0.0000 0.0000 0.0000 -76471.7977 0.0000 -76471.7977 -76471.7977 0.0000 -4332.6307 -4328.1225 329585.6008 -4332.6307 -4328.1225 PRESSURE: 2159 -4481.15 -79.3161 -98.6977 -79.3161 -4477.83 -10.2706 -98.6977 -10.2706 -4102.13 GPRESSURE: 2159 -4463.04 -83.8822 -86.666 -90.478 -4447.67 -2.43211 -90.2635 -0.844541 -4063.55 ENERGY: 2159 2594.9457 3628.1980 5570.6035 10.0311 -90488.4065 2227.8880 0.0000 0.0000 0.0000 -76456.7401 0.0000 -76456.7401 -76456.7401 0.0000 -4353.7062 -4324.7530 329585.6008 -4353.7062 -4324.7530 LINE MINIMIZER BRACKET: DX 0.000701513 0.00140303 DU -0.698652 15.0576 DUDX -4946.51 2868.48 18548.6 PRESSURE: 2160 -4448.24 -88.7143 -99.3468 -88.7143 -4456.85 -6.95045 -99.3468 -6.95045 -4083.47 GPRESSURE: 2160 -4454.39 -89.1788 -98.5889 -95.6861 -4457.11 -3.18879 -94.2912 -1.23841 -4074.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160 2572.6531 3619.5515 5570.8077 9.8292 -90469.7305 2224.7181 0.0000 0.0000 0.0000 -76472.1708 0.0000 -76472.1708 -76472.1708 0.0000 -4329.5187 -4328.7816 329585.6008 -4329.5187 -4328.7816 LINE MINIMIZER BRACKET: DX 0.000441152 0.000260361 DU -1.07185 0.373196 DUDX -4946.51 -33.7315 2868.48 PRESSURE: 2161 -4448.69 -88.5591 -99.332 -88.5591 -4457.1 -7.00501 -99.332 -7.00501 -4083.67 GPRESSURE: 2161 -4454.53 -89.0896 -98.3998 -95.5985 -4456.97 -3.18039 -94.2259 -1.23587 -4074.65 ENERGY: 2161 2572.8465 3619.6255 5570.8014 9.8292 -90470.0234 2224.7525 0.0000 0.0000 0.0000 -76472.1684 0.0000 -76472.1684 -76472.1684 0.0000 -4329.8197 -4328.7165 329585.6008 -4329.8197 -4328.7165 LINE MINIMIZER BRACKET: DX 0.000441152 2.60361e-05 DU -1.07185 0.00241043 DUDX -4946.51 -33.7315 256.381 PRESSURE: 2162 -4448.3 -88.6926 -99.3402 -88.6926 -4456.88 -6.95545 -99.3402 -6.95545 -4083.5 GPRESSURE: 2162 -4454.41 -89.1656 -98.5591 -95.6735 -4457.1 -3.1854 -94.2779 -1.23594 -4074.82 ENERGY: 2162 2572.6786 3619.5613 5570.8069 9.8292 -90469.7724 2224.7227 0.0000 0.0000 0.0000 -76472.1738 0.0000 -76472.1738 -76472.1738 0.0000 -4329.5621 -4328.7763 329585.6008 -4329.5621 -4328.7763 LINE MINIMIZER BRACKET: DX 3.47646e-06 2.25596e-05 DU -0.00291011 0.00532054 DUDX -33.7315 5.00301 256.381 LINE MINIMIZER REDUCING GRADIENT FROM 10950.3 TO 10.9503 PRESSURE: 2163 -4454.43 -92.6139 -100.601 -92.6139 -4465.36 -5.09059 -100.601 -5.09059 -4088.8 GPRESSURE: 2163 -4452.92 -94.3932 -99.6945 -99.4023 -4457.1 -3.19622 -96.9104 -1.80345 -4078.47 ENERGY: 2163 2575.0551 3619.9288 5570.6623 9.8055 -90478.7164 2225.6166 0.0000 0.0000 0.0000 -76477.6482 0.0000 -76477.6482 -76477.6482 0.0000 -4336.1927 -4329.4992 329585.6008 -4336.1927 -4329.4992 PRESSURE: 2164 -4462.11 -96.6728 -101.835 -96.6728 -4475.19 -3.24215 -101.835 -3.24215 -4095.67 GPRESSURE: 2164 -4451.47 -99.7077 -100.745 -103.216 -4457.14 -3.2238 -99.4595 -2.40451 -4082.23 ENERGY: 2164 2580.4144 3621.3503 5570.5837 9.8808 -90487.6416 2226.7901 0.0000 0.0000 0.0000 -76478.6223 0.0000 -76478.6223 -76478.6223 0.0000 -4344.3216 -4330.2798 329585.6008 -4344.3216 -4330.2798 PRESSURE: 2165 -4482.14 -105.053 -104.462 -105.053 -4499.05 0.527485 -104.462 0.527485 -4114.38 GPRESSURE: 2165 -4448.7 -110.471 -102.829 -110.952 -4457.43 -3.21929 -104.532 -3.57443 -4090.24 ENERGY: 2165 2600.0933 3627.3604 5570.6245 10.3282 -90505.5314 2229.9749 0.0000 0.0000 0.0000 -76467.1500 0.0000 -76467.1500 -76467.1500 0.0000 -4365.1883 -4332.1222 329585.6008 -4365.1883 -4332.1222 LINE MINIMIZER BRACKET: DX 0.000704131 0.00140826 DU -0.974088 11.4723 DUDX -4594.68 1764.63 14502 PRESSURE: 2166 -4459.79 -95.5063 -101.501 -95.5063 -4472.33 -3.78442 -101.501 -3.78442 -4093.54 GPRESSURE: 2166 -4451.86 -98.1953 -100.469 -102.124 -4457.16 -3.24099 -98.7623 -2.25875 -4081.12 ENERGY: 2166 2578.6113 3620.8455 5570.5991 9.8497 -90485.1343 2226.4330 0.0000 0.0000 0.0000 -76478.7957 0.0000 -76478.7957 -76478.7957 0.0000 -4341.8831 -4330.0468 329585.6008 -4341.8831 -4330.0468 LINE MINIMIZER BRACKET: DX 0.00050678 0.000197351 DU -1.14747 0.173386 DUDX -4594.68 -18.2296 1764.63 PRESSURE: 2167 -4460.02 -95.6303 -101.535 -95.6303 -4472.61 -3.73208 -101.535 -3.73208 -4093.75 GPRESSURE: 2167 -4451.83 -98.3538 -100.498 -102.241 -4457.16 -3.24047 -98.8337 -2.27522 -4081.23 ENERGY: 2167 2578.7811 3620.8923 5570.5973 9.8525 -90485.3882 2226.4677 0.0000 0.0000 0.0000 -76478.7974 0.0000 -76478.7974 -76478.7974 0.0000 -4342.1252 -4330.0730 329585.6008 -4342.1252 -4330.0730 LINE MINIMIZER BRACKET: DX 1.97351e-05 0.000177616 DU -0.00169674 0.175083 DUDX -18.2296 160.04 1764.63 PRESSURE: 2168 -4459.94 -95.5895 -101.53 -95.5895 -4472.52 -3.74725 -101.53 -3.74725 -4093.67 GPRESSURE: 2168 -4451.83 -98.302 -100.495 -102.203 -4457.16 -3.23902 -98.8172 -2.26786 -4081.19 ENERGY: 2168 2578.7256 3620.8770 5570.5979 9.8516 -90485.3044 2226.4564 0.0000 0.0000 0.0000 -76478.7960 0.0000 -76478.7960 -76478.7960 0.0000 -4342.0450 -4330.0631 329585.6008 -4342.0450 -4330.0631 LINE MINIMIZER BRACKET: DX 6.41912e-06 0.000177616 DU -0.00135018 0.175083 DUDX 102.057 160.04 1764.63 PRESSURE: 2169 -4460.02 -95.6303 -101.535 -95.6303 -4472.61 -3.73208 -101.535 -3.73208 -4093.75 GPRESSURE: 2169 -4451.83 -98.3538 -100.498 -102.241 -4457.16 -3.24046 -98.8337 -2.27522 -4081.23 ENERGY: 2169 2578.7811 3620.8923 5570.5973 9.8525 -90485.3882 2226.4677 0.0000 0.0000 0.0000 -76478.7974 0.0000 -76478.7974 -76478.7974 0.0000 -4342.1252 -4330.0730 329585.6008 -4342.1252 -4330.0730 LINE MINIMIZER REDUCING GRADIENT FROM 10317.3 TO 10.3173 PRESSURE: 2170 -4449.62 -92.6418 -98.717 -92.6418 -4460.3 -5.73513 -98.717 -5.73513 -4091.92 GPRESSURE: 2170 -4445.6 -93.9024 -97.7185 -97.3433 -4455.27 -7.00985 -97.2107 -5.30773 -4083.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2170 2575.2583 3620.8239 5570.5424 9.9128 -90486.8345 2226.7336 0.0000 0.0000 0.0000 -76483.5635 0.0000 -76483.5635 -76483.5635 0.0000 -4333.9450 -4328.0097 329585.6008 -4333.9450 -4328.0097 PRESSURE: 2171 -4440.87 -89.8836 -95.7676 -89.8836 -4449.35 -7.67024 -95.7676 -7.67024 -4091.44 GPRESSURE: 2171 -4439.68 -89.6545 -94.7708 -92.6353 -4453.5 -10.6934 -95.4288 -8.25223 -4085.19 ENERGY: 2171 2574.6910 3621.7056 5570.5436 10.0254 -90488.2995 2227.2549 0.0000 0.0000 0.0000 -76484.0791 0.0000 -76484.0791 -76484.0791 0.0000 -4327.2230 -4326.1243 329585.6008 -4327.2230 -4326.1243 PRESSURE: 2172 -4427.63 -85.0479 -89.5527 -85.0479 -4431.96 -11.5595 -89.5527 -11.5595 -4094.8 GPRESSURE: 2172 -4428.1 -81.7195 -88.4525 -83.777 -4450.71 -18.0306 -91.4403 -14.1335 -4089.83 ENERGY: 2172 2582.4059 3626.3182 5570.7139 10.4069 -90491.2666 2229.0597 0.0000 0.0000 0.0000 -76472.3619 0.0000 -76472.3619 -76472.3619 0.0000 -4318.1303 -4322.8801 329585.6008 -4318.1303 -4322.8801 LINE MINIMIZER BRACKET: DX 0.00067057 0.00134114 DU -0.515567 11.7172 DUDX -3952.14 2402.25 15087.4 PRESSURE: 2173 -4444.05 -90.9114 -96.9121 -90.9114 -4453.36 -6.9361 -96.9121 -6.9361 -4091.46 GPRESSURE: 2173 -4441.95 -91.2523 -95.9196 -94.4091 -4454.18 -9.29983 -96.1329 -7.13359 -4084.4 ENERGY: 2173 2574.5585 3621.2598 5570.5366 9.9766 -90487.7659 2227.0275 0.0000 0.0000 0.0000 -76484.4070 0.0000 -76484.4070 -76484.4070 0.0000 -4329.6253 -4326.8446 329585.6008 -4329.6253 -4326.8446 LINE MINIMIZER BRACKET: DX 0.000416576 0.000253993 DU -0.843511 0.327943 DUDX -3952.14 -3.54258 2402.25 LINE MINIMIZER REDUCING GRADIENT FROM 11494.6 TO 11.4946 PRESSURE: 2174 -4442.14 -98.9852 -96.8185 -98.9852 -4441.95 -3.81595 -96.8185 -3.81595 -4073.39 GPRESSURE: 2174 -4446.37 -98.8089 -94.2705 -101.337 -4454.21 -6.01097 -95.8952 -3.36389 -4075.47 ENERGY: 2174 2570.8862 3620.6063 5570.5607 10.0039 -90489.0333 2227.7790 0.0000 0.0000 0.0000 -76489.1972 0.0000 -76489.1972 -76489.1972 0.0000 -4319.1603 -4325.3465 329585.6008 -4319.1603 -4325.3465 PRESSURE: 2175 -4441.8 -107.296 -96.7888 -107.296 -4432.21 -0.672011 -96.7888 -0.672011 -4056.86 GPRESSURE: 2175 -4450.86 -106.558 -92.654 -108.449 -4454.51 -2.65428 -95.68 0.473424 -4066.69 ENERGY: 2175 2570.3615 3620.8028 5570.6397 10.0782 -90490.3524 2228.8093 0.0000 0.0000 0.0000 -76489.6610 0.0000 -76489.6610 -76489.6610 0.0000 -4310.2904 -4324.0190 329585.6008 -4310.2904 -4324.0190 PRESSURE: 2176 -4445.97 -124.422 -96.46 -124.422 -4417.03 5.64905 -96.46 5.64905 -4028.3 GPRESSURE: 2176 -4460.17 -122.427 -89.0434 -123.037 -4455.29 4.22769 -94.8515 8.27121 -4049.48 ENERGY: 2176 2578.7465 3623.7493 5570.9620 10.3692 -90492.9474 2231.7065 0.0000 0.0000 0.0000 -76477.4138 0.0000 -76477.4138 -76477.4138 0.0000 -4297.1002 -4321.6480 329585.6008 -4297.1002 -4321.6480 LINE MINIMIZER BRACKET: DX 0.000608352 0.0012167 DU -0.463763 12.2472 DUDX -4322.25 2846.07 17180.6 PRESSURE: 2177 -4441.78 -103.981 -96.8203 -103.981 -4435.93 -1.92235 -96.8203 -1.92235 -4063.24 GPRESSURE: 2177 -4449.12 -103.471 -93.3146 -105.613 -4454.44 -3.99306 -95.7911 -1.05462 -4070.18 ENERGY: 2177 2570.1927 3620.6237 5570.6019 10.0433 -90489.8730 2228.3697 0.0000 0.0000 0.0000 -76490.0417 0.0000 -76490.0417 -76490.0417 0.0000 -4313.6531 -4324.5772 329585.6008 -4313.6531 -4324.5772 LINE MINIMIZER BRACKET: DX 0.000368438 0.000239914 DU -0.844472 0.380709 DUDX -4322.25 19.3716 2846.07 PRESSURE: 2178 -4441.8 -103.475 -96.8206 -103.475 -4436.51 -2.1063 -96.8206 -2.1063 -4064.23 GPRESSURE: 2178 -4448.85 -103 -93.4114 -105.178 -4454.41 -4.18964 -95.8034 -1.28006 -4070.7 ENERGY: 2178 2570.2101 3620.6080 5570.5969 10.0385 -90489.7913 2228.3060 0.0000 0.0000 0.0000 -76490.0318 0.0000 -76490.0318 -76490.0318 0.0000 -4314.1811 -4324.6542 329585.6008 -4314.1811 -4324.6542 LINE MINIMIZER BRACKET: DX 3.68438e-05 0.000239914 DU -0.00995743 0.380709 DUDX -414.701 19.3716 2846.07 PRESSURE: 2179 -4441.79 -103.93 -96.8168 -103.93 -4436 -1.94149 -96.8168 -1.94149 -4063.34 GPRESSURE: 2179 -4449.1 -103.423 -93.3207 -105.569 -4454.44 -4.01349 -95.789 -1.07796 -4070.23 ENERGY: 2179 2570.1939 3620.6220 5570.6014 10.0428 -90489.8684 2228.3632 0.0000 0.0000 0.0000 -76490.0450 0.0000 -76490.0450 -76490.0450 0.0000 -4313.7098 -4324.5891 329585.6008 -4313.7098 -4324.5891 LINE MINIMIZER BRACKET: DX 3.31594e-05 3.68438e-06 DU -0.0132569 0.00329946 DUDX -414.701 -24.0494 19.3716 PRESSURE: 2180 -4441.79 -103.935 -96.8168 -103.935 -4435.99 -1.9396 -96.8168 -1.9396 -4063.33 GPRESSURE: 2180 -4449.1 -103.428 -93.3198 -105.573 -4454.44 -4.01147 -95.7889 -1.07566 -4070.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2180 2570.1938 3620.6222 5570.6015 10.0428 -90489.8693 2228.3639 0.0000 0.0000 0.0000 -76490.0451 0.0000 -76490.0451 -76490.0451 0.0000 -4313.7046 -4324.5883 329585.6008 -4313.7046 -4324.5883 LINE MINIMIZER BRACKET: DX 3.68438e-07 3.31594e-06 DU -0.00011018 0.00340964 DUDX -24.0494 -19.7086 19.3716 PRESSURE: 2181 -4441.79 -103.939 -96.8169 -103.939 -4435.98 -1.93773 -96.8169 -1.93773 -4063.33 GPRESSURE: 2181 -4449.1 -103.432 -93.319 -105.577 -4454.44 -4.00954 -95.7888 -1.07343 -4070.22 ENERGY: 2181 2570.1937 3620.6223 5570.6015 10.0429 -90489.8694 2228.3645 0.0000 0.0000 0.0000 -76490.0446 0.0000 -76490.0446 -76490.0446 0.0000 -4313.6992 -4324.5870 329585.6008 -4313.6992 -4324.5870 LINE MINIMIZER BRACKET: DX 3.68438e-07 3.31594e-07 DU -0.00011018 0.000571074 DUDX -24.0494 -19.7086 -15.7993 PRESSURE: 2182 -4441.79 -103.935 -96.8168 -103.935 -4435.99 -1.9396 -96.8168 -1.9396 -4063.33 GPRESSURE: 2182 -4449.1 -103.428 -93.3198 -105.573 -4454.44 -4.01146 -95.7889 -1.07565 -4070.23 ENERGY: 2182 2570.1938 3620.6222 5570.6015 10.0428 -90489.8693 2228.3639 0.0000 0.0000 0.0000 -76490.0451 0.0000 -76490.0451 -76490.0451 0.0000 -4313.7046 -4324.5883 329585.6008 -4313.7046 -4324.5883 LINE MINIMIZER REDUCING GRADIENT FROM 10473 TO 10.473 PRESSURE: 2183 -4445.13 -99.6962 -99.5513 -99.6962 -4443.61 -1.85915 -99.5513 -1.85915 -4072.77 GPRESSURE: 2183 -4448.32 -100.53 -95.1878 -100.628 -4456.78 -3.34036 -98.5086 -1.11402 -4081.29 ENERGY: 2183 2571.2649 3619.9019 5570.5060 10.0522 -90496.2466 2229.7932 0.0000 0.0000 0.0000 -76494.7284 0.0000 -76494.7284 -76494.7284 0.0000 -4320.5034 -4328.7969 329585.6008 -4320.5034 -4328.7969 PRESSURE: 2184 -4449.77 -95.5648 -102.296 -95.5648 -4452.54 -1.83922 -102.296 -1.83922 -4083.62 GPRESSURE: 2184 -4447.41 -97.6828 -97.0397 -95.7211 -4459.12 -2.71217 -101.204 -1.20262 -4092.44 ENERGY: 2184 2574.5889 3619.9963 5570.4575 10.1230 -90502.6206 2231.4807 0.0000 0.0000 0.0000 -76495.9742 0.0000 -76495.9742 -76495.9742 0.0000 -4328.6437 -4332.9884 329585.6008 -4328.6437 -4332.9884 PRESSURE: 2185 -4463.65 -87.8591 -107.739 -87.8591 -4474.54 -1.83225 -107.739 -1.83225 -4109.75 GPRESSURE: 2185 -4445.94 -92.3559 -100.603 -86.2573 -4463.98 -1.45546 -106.453 -1.389 -4115.15 ENERGY: 2185 2588.0085 3622.6277 5570.4992 10.4458 -90515.6674 2235.6288 0.0000 0.0000 0.0000 -76488.4573 0.0000 -76488.4573 -76488.4573 0.0000 -4349.3142 -4341.6880 329585.6008 -4349.3142 -4341.6880 LINE MINIMIZER BRACKET: DX 0.000613673 0.00122735 DU -1.24578 7.51683 DUDX -4932.24 608.715 11699.9 PRESSURE: 2186 -4449.18 -96.0218 -101.992 -96.0218 -4451.45 -1.83272 -101.992 -1.83272 -4082.3 GPRESSURE: 2186 -4447.53 -97.9946 -96.8408 -96.2706 -4458.85 -2.77729 -100.908 -1.18472 -4091.15 ENERGY: 2186 2574.0905 3619.9438 5570.4608 10.1117 -90501.8894 2231.2729 0.0000 0.0000 0.0000 -76496.0097 0.0000 -76496.0097 -76496.0097 0.0000 -4327.6408 -4332.5105 329585.6008 -4327.6408 -4332.5105 LINE MINIMIZER BRACKET: DX 0.000542891 7.07819e-05 DU -1.28129 0.0355096 DUDX -4932.24 -30.3948 608.715 PRESSURE: 2187 -4449.23 -95.9818 -102.021 -95.9818 -4451.57 -1.83175 -102.021 -1.83175 -4082.43 GPRESSURE: 2187 -4447.51 -97.9689 -96.8592 -96.2218 -4458.89 -2.76892 -100.937 -1.18494 -4091.28 ENERGY: 2187 2574.1390 3619.9486 5570.4604 10.1128 -90501.9632 2231.2936 0.0000 0.0000 0.0000 -76496.0089 0.0000 -76496.0089 -76496.0089 0.0000 -4327.7411 -4332.5592 329585.6008 -4327.7411 -4332.5592 LINE MINIMIZER BRACKET: DX 0.000542891 7.07819e-06 DU -1.28129 0.000760226 DUDX -4932.24 -30.3948 33.4954 PRESSURE: 2188 -4449.19 -96.0168 -101.996 -96.0168 -4451.46 -1.83442 -101.996 -1.83442 -4082.31 GPRESSURE: 2188 -4447.53 -97.9912 -96.8434 -96.2647 -4458.86 -2.77805 -100.912 -1.18663 -4091.17 ENERGY: 2188 2574.0958 3619.9444 5570.4607 10.1118 -90501.8985 2231.2752 0.0000 0.0000 0.0000 -76496.0107 0.0000 -76496.0107 -76496.0107 0.0000 -4327.6531 -4332.5171 329585.6008 -4327.6531 -4332.5171 LINE MINIMIZER BRACKET: DX 7.80631e-07 6.29756e-06 DU -0.000970499 0.00173073 DUDX -30.3948 -23.3517 33.4954 PRESSURE: 2189 -4449.19 -96.0128 -102 -96.0128 -4451.47 -1.83373 -102 -1.83373 -4082.32 GPRESSURE: 2189 -4447.53 -97.9885 -96.8459 -96.2598 -4458.86 -2.77668 -100.915 -1.18602 -4091.17 ENERGY: 2189 2574.1001 3619.9448 5570.4607 10.1119 -90501.9041 2231.2770 0.0000 0.0000 0.0000 -76496.0096 0.0000 -76496.0096 -76496.0096 0.0000 -4327.6608 -4332.5201 329585.6008 -4327.6608 -4332.5201 LINE MINIMIZER BRACKET: DX 7.80631e-07 6.29756e-07 DU -0.000970499 0.00102975 DUDX -30.3948 -23.3517 -17.6714 PRESSURE: 2190 -4449.19 -96.0168 -101.996 -96.0168 -4451.46 -1.83442 -101.996 -1.83442 -4082.31 GPRESSURE: 2190 -4447.53 -97.9912 -96.8434 -96.2647 -4458.86 -2.77804 -100.912 -1.18664 -4091.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2190 2574.0958 3619.9444 5570.4607 10.1118 -90501.8986 2231.2752 0.0000 0.0000 0.0000 -76496.0107 0.0000 -76496.0107 -76496.0107 0.0000 -4327.6531 -4332.5171 329585.6008 -4327.6531 -4332.5171 LINE MINIMIZER REDUCING GRADIENT FROM 8537.95 TO 8.53795 PRESSURE: 2191 -4460 -101.224 -101.382 -101.224 -4461.65 0.687748 -101.382 0.687748 -4093.77 GPRESSURE: 2191 -4449.28 -101.391 -96.5054 -99.4494 -4459.1 -1.83883 -101.574 -0.22289 -4089.36 ENERGY: 2191 2575.3839 3620.4190 5570.3202 10.0904 -90508.8209 2232.5692 0.0000 0.0000 0.0000 -76500.0382 0.0000 -76500.0382 -76500.0382 0.0000 -4338.4764 -4332.5814 329585.6008 -4338.4764 -4332.5814 PRESSURE: 2192 -4471.95 -106.527 -100.754 -106.527 -4472.93 3.16316 -100.754 3.16316 -4106.5 GPRESSURE: 2192 -4451 -104.854 -96.1343 -102.682 -4459.39 -0.950868 -102.192 0.682004 -4087.83 ENERGY: 2192 2578.6299 3621.5768 5570.2114 10.1100 -90515.8152 2234.0662 0.0000 0.0000 0.0000 -76501.2210 0.0000 -76501.2210 -76501.2210 0.0000 -4350.4609 -4332.7375 329585.6008 -4350.4609 -4332.7375 PRESSURE: 2193 -4499.29 -117.431 -99.5095 -117.431 -4498.85 8.1553 -99.5095 8.1553 -4134.96 GPRESSURE: 2193 -4454.42 -111.99 -95.338 -109.324 -4460.22 0.849104 -103.33 2.50019 -4084.71 ENERGY: 2193 2591.0006 3625.9432 5570.0894 10.2724 -90529.8352 2237.6681 0.0000 0.0000 0.0000 -76494.8615 0.0000 -76494.8615 -76494.8615 0.0000 -4377.6984 -4333.1177 329585.6008 -4377.6984 -4333.1177 LINE MINIMIZER BRACKET: DX 0.000640448 0.0012809 DU -1.18276 6.3595 DUDX -4040.7 457.974 9464.47 PRESSURE: 2194 -4470.71 -105.985 -100.818 -105.985 -4471.74 2.89457 -100.818 2.89457 -4105.17 GPRESSURE: 2194 -4450.83 -104.498 -96.1739 -102.349 -4459.34 -1.05976 -102.134 0.572071 -4087.97 ENERGY: 2194 2578.2171 3621.4302 5570.2209 10.1062 -90515.1092 2233.9074 0.0000 0.0000 0.0000 -76501.2274 0.0000 -76501.2274 -76501.2274 0.0000 -4349.2062 -4332.7134 329585.6008 -4349.2062 -4332.7134 LINE MINIMIZER BRACKET: DX 0.000576403 6.40448e-05 DU -1.18919 0.00643143 DUDX -4040.7 8.00326 457.974 LINE MINIMIZER REDUCING GRADIENT FROM 8081.45 TO 8.08145 PRESSURE: 2195 -4460.13 -105.242 -99.3813 -105.242 -4468.98 4.40673 -99.3813 4.40673 -4094.3 GPRESSURE: 2195 -4445.01 -101.335 -95.1901 -99.4646 -4460.11 -0.497848 -101.014 0.926971 -4081.15 ENERGY: 2195 2576.1040 3620.6294 5570.0559 9.9870 -90515.7855 2234.2888 0.0000 0.0000 0.0000 -76504.7203 0.0000 -76504.7203 -76504.7203 0.0000 -4341.1354 -4328.7578 329585.6008 -4341.1354 -4328.7578 PRESSURE: 2196 -4450.59 -104.542 -97.9605 -104.542 -4467.27 5.90756 -97.9605 5.90756 -4084.52 GPRESSURE: 2196 -4439.25 -98.1867 -94.197 -96.5932 -4461.03 0.0786245 -99.8775 1.28431 -4074.56 ENERGY: 2196 2576.0482 3620.4790 5569.9310 9.9024 -90516.5324 2234.8459 0.0000 0.0000 0.0000 -76505.3260 0.0000 -76505.3260 -76505.3260 0.0000 -4334.1231 -4324.9455 329585.6008 -4334.1231 -4324.9455 PRESSURE: 2197 -4434.45 -103.491 -95.0772 -103.491 -4466.79 8.94421 -95.0772 8.94421 -4068.29 GPRESSURE: 2197 -4427.8 -92.1736 -92.0765 -91.1152 -4463.07 1.32969 -97.4558 2.0801 -4062.09 ENERGY: 2197 2582.1033 3622.1240 5569.8016 9.8358 -90518.1581 2236.4853 0.0000 0.0000 0.0000 -76497.8080 0.0000 -76497.8080 -76497.8080 0.0000 -4323.1801 -4317.6509 329585.6008 -4323.1801 -4317.6509 LINE MINIMIZER BRACKET: DX 0.000615808 0.00123162 DU -0.605727 7.51795 DUDX -3339.75 1396.6 10857.9 PRESSURE: 2198 -4453.29 -104.721 -98.3583 -104.721 -4467.67 5.4446 -98.3583 5.4446 -4087.31 GPRESSURE: 2198 -4440.95 -99.0857 -94.4727 -97.4126 -4460.75 -0.11393 -100.197 1.15475 -4076.5 ENERGY: 2198 2575.8514 3620.4558 5569.9635 9.9236 -90516.3221 2234.6642 0.0000 0.0000 0.0000 -76505.4635 0.0000 -76505.4635 -76505.4635 0.0000 -4336.0896 -4326.0676 329585.6008 -4336.0896 -4326.0676 LINE MINIMIZER BRACKET: DX 0.000435145 0.000180663 DU -0.743241 0.137514 DUDX -3339.75 7.54672 1396.6 LINE MINIMIZER REDUCING GRADIENT FROM 8046.36 TO 8.04636 PRESSURE: 2199 -4442.1 -104.515 -95.7292 -104.515 -4456.27 3.60349 -95.7292 3.60349 -4079.02 GPRESSURE: 2199 -4442.31 -99.1298 -92.3772 -97.327 -4458.99 -1.29367 -97.6377 -1.15893 -4080.8 ENERGY: 2199 2572.9936 3619.4752 5569.7176 9.8131 -90516.2755 2235.4289 0.0000 0.0000 0.0000 -76508.8471 0.0000 -76508.8471 -76508.8471 0.0000 -4325.7936 -4327.3654 329585.6008 -4325.7936 -4327.3654 PRESSURE: 2200 -4431.82 -104.419 -93.086 -104.419 -4445.86 1.70853 -93.086 1.70853 -4071.85 GPRESSURE: 2200 -4443.74 -99.2593 -90.2608 -97.3296 -4457.35 -2.51056 -95.0641 -3.51248 -4085.44 TIMING: 2200 CPU: 22.2502, 0.0095928/step Wall: 22.2502, 0.0095928/step, 0.0047964 hours remaining, 3634.230469 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 2571.9677 3619.0969 5569.5212 9.7497 -90516.3124 2236.3553 0.0000 0.0000 0.0000 -76509.6217 0.0000 -76509.6217 -76509.6217 0.0000 -4316.5095 -4328.8415 329585.6008 -4316.5095 -4328.8415 PRESSURE: 2201 -4413.96 -104.492 -87.749 -104.492 -4427.95 -1.95289 -87.749 -1.95289 -4060.39 GPRESSURE: 2201 -4446.69 -99.7129 -85.9871 -97.5124 -4454.4 -4.77829 -89.8302 -8.06592 -4095.28 ENERGY: 2201 2575.4087 3620.1498 5569.2772 9.7647 -90516.4567 2238.6926 0.0000 0.0000 0.0000 -76503.1637 0.0000 -76503.1637 -76503.1637 0.0000 -4300.7679 -4332.1242 329585.6008 -4300.7679 -4332.1242 LINE MINIMIZER BRACKET: DX 0.000588496 0.00117699 DU -0.774554 6.45797 DUDX -3528.97 987.599 10023.6 PRESSURE: 2202 -4433.96 -104.439 -93.6602 -104.439 -4447.98 2.11935 -93.6602 2.11935 -4073.29 GPRESSURE: 2202 -4443.44 -99.234 -90.7208 -97.3318 -4457.67 -2.24674 -95.6263 -3.00442 -4084.41 ENERGY: 2202 2572.0334 3619.1272 5569.5591 9.7593 -90516.2937 2236.1431 0.0000 0.0000 0.0000 -76509.6716 0.0000 -76509.6716 -76509.6716 0.0000 -4318.4099 -4328.5048 329585.6008 -4318.4099 -4328.5048 LINE MINIMIZER BRACKET: DX 0.000462355 0.000126141 DU -0.82444 0.0498859 DUDX -3528.97 19.5381 987.599 PRESSURE: 2203 -4434.74 -104.449 -93.8531 -104.449 -4448.78 2.26285 -93.8531 2.26285 -4073.82 GPRESSURE: 2203 -4443.32 -99.2269 -90.8728 -97.3348 -4457.79 -2.15726 -95.8127 -2.82493 -4084.03 ENERGY: 2203 2572.0785 3619.1453 5569.5736 9.7634 -90516.2857 2236.0672 0.0000 0.0000 0.0000 -76509.6577 0.0000 -76509.6577 -76509.6577 0.0000 -4319.1156 -4328.3813 329585.6008 -4319.1156 -4328.3813 LINE MINIMIZER BRACKET: DX 4.62355e-05 0.000126141 DU -0.0138234 0.0498859 DUDX -335.36 19.5381 987.599 PRESSURE: 2204 -4434.04 -104.438 -93.6798 -104.438 -4448.06 2.13188 -93.6798 2.13188 -4073.34 GPRESSURE: 2204 -4443.43 -99.2311 -90.7363 -97.3298 -4457.68 -2.23984 -95.6453 -2.98833 -4084.38 ENERGY: 2204 2572.0374 3619.1289 5569.5606 9.7597 -90516.2940 2236.1355 0.0000 0.0000 0.0000 -76509.6720 0.0000 -76509.6720 -76509.6720 0.0000 -4318.4815 -4328.4935 329585.6008 -4318.4815 -4328.4935 LINE MINIMIZER BRACKET: DX 4.16119e-05 4.62355e-06 DU -0.0142943 0.000470868 DUDX -335.36 -15.9356 19.5381 PRESSURE: 2205 -4434.03 -104.438 -93.6777 -104.438 -4448.05 2.13039 -93.6777 2.13039 -4073.34 GPRESSURE: 2205 -4443.43 -99.2312 -90.7346 -97.3298 -4457.68 -2.24079 -95.6433 -2.99018 -4084.38 ENERGY: 2205 2572.0370 3619.1287 5569.5604 9.7597 -90516.2941 2236.1363 0.0000 0.0000 0.0000 -76509.6721 0.0000 -76509.6721 -76509.6721 0.0000 -4318.4744 -4328.4946 329585.6008 -4318.4744 -4328.4946 LINE MINIMIZER BRACKET: DX 4.62355e-07 4.16119e-06 DU -6.56728e-05 0.000536541 DUDX -15.9356 -12.3871 19.5381 PRESSURE: 2206 -4434.02 -104.438 -93.6764 -104.438 -4448.05 2.12838 -93.6764 2.12838 -4073.33 GPRESSURE: 2206 -4443.43 -99.2311 -90.7337 -97.3294 -4457.67 -2.24225 -95.6422 -2.99243 -4084.38 ENERGY: 2206 2572.0366 3619.1286 5569.5603 9.7596 -90516.2935 2236.1369 0.0000 0.0000 0.0000 -76509.6715 0.0000 -76509.6715 -76509.6715 0.0000 -4318.4673 -4328.4950 329585.6008 -4318.4673 -4328.4950 LINE MINIMIZER BRACKET: DX 4.62355e-07 4.16119e-07 DU -6.56728e-05 0.00062182 DUDX -15.9356 -12.3871 -9.19273 PRESSURE: 2207 -4434.03 -104.438 -93.6777 -104.438 -4448.05 2.13039 -93.6777 2.13039 -4073.34 GPRESSURE: 2207 -4443.43 -99.2312 -90.7346 -97.3298 -4457.68 -2.24079 -95.6433 -2.99018 -4084.38 ENERGY: 2207 2572.0370 3619.1287 5569.5604 9.7597 -90516.2941 2236.1363 0.0000 0.0000 0.0000 -76509.6721 0.0000 -76509.6721 -76509.6721 0.0000 -4318.4744 -4328.4946 329585.6008 -4318.4744 -4328.4946 LINE MINIMIZER REDUCING GRADIENT FROM 7472.88 TO 7.47288 PRESSURE: 2208 -4433.79 -103.932 -92.0724 -103.932 -4449.84 1.89019 -92.0724 1.89019 -4077.08 GPRESSURE: 2208 -4445.04 -99.6566 -90.4768 -97.8697 -4458.05 -1.53354 -95.348 -2.82971 -4085.33 ENERGY: 2208 2572.6787 3618.9442 5569.4092 9.7147 -90521.3888 2237.5114 0.0000 0.0000 0.0000 -76513.1307 0.0000 -76513.1307 -76513.1307 0.0000 -4320.2367 -4329.4745 329585.6008 -4320.2367 -4329.4745 PRESSURE: 2209 -4434.24 -103.396 -90.4848 -103.396 -4452.49 1.63006 -90.4848 1.63006 -4081.47 GPRESSURE: 2209 -4446.57 -100.027 -90.2186 -98.3489 -4458.54 -0.843477 -95.0519 -2.68643 -4086.22 ENERGY: 2209 2574.5509 3619.2398 5569.2838 9.7022 -90526.4713 2239.0302 0.0000 0.0000 0.0000 -76514.6643 0.0000 -76514.6643 -76514.6643 0.0000 -4322.7328 -4330.4442 329585.6008 -4322.7328 -4330.4442 PRESSURE: 2210 -4437.44 -102.678 -87.3595 -102.678 -4459.97 0.968389 -87.3595 0.968389 -4092.43 GPRESSURE: 2210 -4449.62 -101.055 -89.702 -99.5724 -4459.46 0.426081 -94.4449 -2.5231 -4088.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2210 2581.9978 3621.2704 5569.1106 9.7743 -90536.6135 2242.4990 0.0000 0.0000 0.0000 -76511.9615 0.0000 -76511.9615 -76511.9615 0.0000 -4329.9464 -4332.3774 329585.6008 -4329.9464 -4332.3774 LINE MINIMIZER BRACKET: DX 0.000585602 0.0011712 DU -1.53364 2.70284 DUDX -4248.05 -1019.19 5452.32 PRESSURE: 2211 -4434.54 -103.255 -89.9899 -103.255 -4453.45 1.54915 -89.9899 1.54915 -4082.98 GPRESSURE: 2211 -4447.05 -100.158 -90.1282 -98.511 -4458.69 -0.629884 -94.9485 -2.64154 -4086.52 ENERGY: 2211 2575.3710 3619.4264 5569.2505 9.7049 -90528.0367 2239.5243 0.0000 0.0000 0.0000 -76514.7595 0.0000 -76514.7595 -76514.7595 0.0000 -4323.6572 -4330.7507 329585.6008 -4323.6572 -4330.7507 LINE MINIMIZER BRACKET: DX 0.000179396 0.000991809 DU -0.0951371 2.79798 DUDX -1019.19 -29.3376 5452.32 PRESSURE: 2212 -4434.73 -103.185 -89.7245 -103.185 -4454.05 1.48631 -89.7245 1.48631 -4083.83 GPRESSURE: 2212 -4447.3 -100.238 -90.085 -98.6066 -4458.81 -0.530002 -94.9 -2.63543 -4086.67 ENERGY: 2212 2575.8742 3619.5489 5569.2332 9.7077 -90528.9043 2239.8032 0.0000 0.0000 0.0000 -76514.7372 0.0000 -76514.7372 -76514.7372 0.0000 -4324.2010 -4330.9232 329585.6008 -4324.2010 -4330.9232 LINE MINIMIZER BRACKET: DX 0.000179396 9.91809e-05 DU -0.0951371 0.0223106 DUDX -1019.19 -29.3376 518.2 PRESSURE: 2213 -4434.54 -103.246 -89.9619 -103.246 -4453.5 1.53724 -89.9619 1.53724 -4083.06 GPRESSURE: 2213 -4447.05 -100.164 -90.1234 -98.5184 -4458.69 -0.626028 -94.9419 -2.64657 -4086.53 ENERGY: 2213 2575.4198 3619.4381 5569.2488 9.7051 -90528.1161 2239.5520 0.0000 0.0000 0.0000 -76514.7524 0.0000 -76514.7524 -76514.7524 0.0000 -4323.7020 -4330.7592 329585.6008 -4323.7020 -4330.7592 LINE MINIMIZER BRACKET: DX 0.000179396 9.91809e-06 DU -0.0951371 0.00709042 DUDX -1019.19 -29.3376 25.4256 PRESSURE: 2214 -4434.54 -103.255 -89.9873 -103.255 -4453.45 1.5486 -89.9873 1.5486 -4082.99 GPRESSURE: 2214 -4447.05 -100.159 -90.1278 -98.512 -4458.69 -0.628783 -94.948 -2.64138 -4086.52 ENERGY: 2214 2575.3759 3619.4276 5569.2504 9.7049 -90528.0453 2239.5271 0.0000 0.0000 0.0000 -76514.7595 0.0000 -76514.7595 -76514.7595 0.0000 -4323.6625 -4330.7524 329585.6008 -4323.6625 -4330.7524 LINE MINIMIZER BRACKET: DX 9.91809e-07 8.92628e-06 DU -5.913e-06 0.00709633 DUDX -29.3376 -23.8636 25.4256 LINE MINIMIZER REDUCING GRADIENT FROM 7444.62 TO 7.44462 PRESSURE: 2215 -4441.14 -100.794 -88.8468 -100.794 -4460.24 -2.36211 -88.8468 -2.36211 -4087.56 GPRESSURE: 2215 -4446.45 -98.1109 -90.0997 -97.1957 -4459.23 -3.01804 -93.8524 -4.97213 -4082.48 ENERGY: 2215 2576.3702 3619.9354 5569.1887 9.7038 -90533.8724 2240.6629 0.0000 0.0000 0.0000 -76518.0113 0.0000 -76518.0113 -76518.0113 0.0000 -4329.6451 -4329.3902 329585.6008 -4329.6451 -4329.3902 PRESSURE: 2216 -4448.3 -98.4542 -87.7197 -98.4542 -4467.71 -6.23933 -87.7197 -6.23933 -4092.83 GPRESSURE: 2216 -4445.73 -96.1907 -90.0776 -96.0009 -4459.75 -5.36096 -92.7503 -7.26404 -4078.48 ENERGY: 2216 2578.5915 3620.8651 5569.1482 9.7182 -90539.6448 2241.9261 0.0000 0.0000 0.0000 -76519.3957 0.0000 -76519.3957 -76519.3957 0.0000 -4336.2813 -4327.9838 329585.6008 -4336.2813 -4327.9838 PRESSURE: 2217 -4465.06 -93.9311 -85.3251 -93.9311 -4485.16 -14.1169 -85.3251 -14.1169 -4105.68 GPRESSURE: 2217 -4444.58 -92.5254 -89.8737 -93.7724 -4461.11 -10.1315 -90.3914 -11.9464 -4070.77 ENERGY: 2217 2586.7205 3623.9903 5569.1311 9.7930 -90551.4111 2244.8358 0.0000 0.0000 0.0000 -76516.9404 0.0000 -76516.9404 -76516.9404 0.0000 -4351.9671 -4325.4872 329585.6008 -4351.9671 -4325.4872 LINE MINIMIZER BRACKET: DX 0.000561206 0.00112241 DU -1.38439 2.45526 DUDX -4242.23 -1036.46 5386.89 PRESSURE: 2218 -4450.82 -97.6804 -87.3375 -97.6804 -4470.31 -7.47539 -87.3375 -7.47539 -4094.75 GPRESSURE: 2218 -4445.56 -95.5518 -90.0503 -95.5951 -4459.95 -6.09993 -92.3789 -7.98833 -4077.27 ENERGY: 2218 2579.5665 3621.2536 5569.1397 9.7260 -90541.5505 2242.3593 0.0000 0.0000 0.0000 -76519.5053 0.0000 -76519.5053 -76519.5053 0.0000 -4338.6257 -4327.5935 329585.6008 -4338.6257 -4327.5935 LINE MINIMIZER BRACKET: DX 0.000180421 0.00094199 DU -0.109625 2.56488 DUDX -1036.46 -5.12947 5386.89 LINE MINIMIZER REDUCING GRADIENT FROM 8957.02 TO 8.95702 PRESSURE: 2219 -4450.33 -98.3633 -92.5447 -98.3633 -4466.6 -5.40172 -92.5447 -5.40172 -4093.7 GPRESSURE: 2219 -4444.32 -97.0794 -94.8205 -97.6948 -4458.25 -3.14341 -95.7242 -4.67087 -4081.27 ENERGY: 2219 2577.9773 3620.5351 5569.0743 9.7760 -90543.7014 2243.7242 0.0000 0.0000 0.0000 -76522.6144 0.0000 -76522.6144 -76522.6144 0.0000 -4336.8768 -4327.9456 329585.6008 -4336.8768 -4327.9456 PRESSURE: 2220 -4450.89 -99.2607 -97.7023 -99.2607 -4463.94 -3.25068 -97.7023 -3.25068 -4093.5 GPRESSURE: 2220 -4443.33 -98.811 -99.5309 -99.994 -4456.78 -0.0727487 -99.0073 -1.25664 -4085.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2220 2578.2197 3620.3438 5569.0476 9.8749 -90545.9118 2245.2347 0.0000 0.0000 0.0000 -76523.1910 0.0000 -76523.1910 -76523.1910 0.0000 -4336.1133 -4328.4947 329585.6008 -4336.1133 -4328.4947 PRESSURE: 2221 -4454.65 -101.399 -107.857 -101.399 -4461.34 0.926859 -107.857 0.926859 -4095.87 GPRESSURE: 2221 -4441.52 -102.581 -108.771 -104.898 -4454.16 6.01971 -105.374 5.51173 -4094.1 ENERGY: 2221 2584.1997 3621.5419 5569.1099 10.2201 -90550.2929 2248.6937 0.0000 0.0000 0.0000 -76516.5277 0.0000 -76516.5277 -76516.5277 0.0000 -4337.2872 -4329.9256 329585.6008 -4337.2872 -4329.9256 LINE MINIMIZER BRACKET: DX 0.000495582 0.000991164 DU -0.576603 6.66338 DUDX -3743.34 1470.77 11905.4 PRESSURE: 2222 -4450.66 -99.0151 -96.2393 -99.0151 -4464.59 -3.85324 -96.2393 -3.85324 -4093.49 GPRESSURE: 2222 -4443.61 -98.3342 -98.1938 -99.3577 -4457.17 -0.936143 -98.0685 -2.21141 -4084.24 ENERGY: 2222 2577.9677 3620.3442 5569.0512 9.8424 -90545.3066 2244.7984 0.0000 0.0000 0.0000 -76523.3027 0.0000 -76523.3027 -76523.3027 0.0000 -4336.2481 -4328.3428 329585.6008 -4336.2481 -4328.3428 LINE MINIMIZER BRACKET: DX 0.000357234 0.000138348 DU -0.688266 0.111663 DUDX -3743.34 15.0626 1470.77 PRESSURE: 2223 -4450.6 -98.9613 -95.8853 -98.9613 -4464.77 -4.00728 -95.8853 -4.00728 -4093.48 GPRESSURE: 2223 -4443.68 -98.2204 -97.8726 -99.2029 -4457.28 -1.15559 -97.85 -2.45672 -4083.93 ENERGY: 2223 2577.9259 3620.3510 5569.0526 9.8346 -90545.1408 2244.6875 0.0000 0.0000 0.0000 -76523.2892 0.0000 -76523.2892 -76523.2892 0.0000 -4336.2835 -4328.2947 329585.6008 -4336.2835 -4328.2947 LINE MINIMIZER BRACKET: DX 3.57234e-05 0.000138348 DU -0.0134804 0.111663 DUDX -360.743 15.0626 1470.77 PRESSURE: 2224 -4450.66 -99.0081 -96.205 -99.0081 -4464.6 -3.86843 -96.205 -3.86843 -4093.49 GPRESSURE: 2224 -4443.62 -98.3212 -98.1625 -99.3402 -4457.18 -0.957287 -98.0475 -2.236 -4084.2 ENERGY: 2224 2577.9631 3620.3448 5569.0513 9.8416 -90545.2878 2244.7872 0.0000 0.0000 0.0000 -76523.2998 0.0000 -76523.2998 -76523.2998 0.0000 -4336.2489 -4328.3352 329585.6008 -4336.2489 -4328.3352 LINE MINIMIZER BRACKET: DX 3.57234e-06 0.000138348 DU -0.00293311 0.111663 DUDX -22.4932 15.0626 1470.77 PRESSURE: 2225 -4450.66 -99.0138 -96.2348 -99.0138 -4464.59 -3.85304 -96.2348 -3.85304 -4093.49 GPRESSURE: 2225 -4443.61 -98.3322 -98.1896 -99.3552 -4457.17 -0.93648 -98.0652 -2.21207 -4084.24 ENERGY: 2225 2577.9673 3620.3443 5569.0512 9.8423 -90545.3039 2244.7972 0.0000 0.0000 0.0000 -76523.3016 0.0000 -76523.3016 -76523.3016 0.0000 -4336.2473 -4328.3410 329585.6008 -4336.2473 -4328.3410 LINE MINIMIZER BRACKET: DX 3.57234e-07 0.000138348 DU -0.00111754 0.111663 DUDX 11.3131 15.0626 1470.77 PRESSURE: 2226 -4450.66 -99.0151 -96.2393 -99.0151 -4464.59 -3.85324 -96.2393 -3.85324 -4093.49 GPRESSURE: 2226 -4443.61 -98.3342 -98.1938 -99.3577 -4457.17 -0.936142 -98.0685 -2.21142 -4084.24 ENERGY: 2226 2577.9677 3620.3442 5569.0512 9.8424 -90545.3066 2244.7984 0.0000 0.0000 0.0000 -76523.3027 0.0000 -76523.3027 -76523.3027 0.0000 -4336.2481 -4328.3428 329585.6008 -4336.2481 -4328.3428 LINE MINIMIZER REDUCING GRADIENT FROM 7354.52 TO 7.35452 PRESSURE: 2227 -4445.68 -96.6016 -96.7341 -96.6016 -4461.5 -5.57072 -96.7341 -5.57072 -4083.12 GPRESSURE: 2227 -4445.28 -96.8617 -97.9378 -98.4821 -4461.74 -3.19887 -97.0354 -4.31799 -4084.58 ENERGY: 2227 2575.0562 3618.7520 5569.0329 9.9276 -90545.3718 2246.2597 0.0000 0.0000 0.0000 -76526.3433 0.0000 -76526.3433 -76526.3433 0.0000 -4330.1004 -4330.5355 329585.6008 -4330.1004 -4330.5355 PRESSURE: 2228 -4441.34 -94.2358 -97.2334 -94.2358 -4459.05 -7.28235 -97.2334 -7.28235 -4073.49 GPRESSURE: 2228 -4446.91 -95.4309 -97.6692 -97.6447 -4466.29 -5.45392 -95.9855 -6.41878 -4085.02 ENERGY: 2228 2573.3661 3617.5794 5569.0462 10.0431 -90545.3938 2247.8288 0.0000 0.0000 0.0000 -76527.5302 0.0000 -76527.5302 -76527.5302 0.0000 -4324.6254 -4332.7423 329585.6008 -4324.6254 -4332.7423 PRESSURE: 2229 -4434.84 -89.731 -98.1647 -89.731 -4456.31 -10.7335 -98.1647 -10.7335 -4056.19 GPRESSURE: 2229 -4450.33 -92.7864 -97.022 -96.1586 -4475.5 -9.96344 -93.7683 -10.639 -4085.99 ENERGY: 2229 2573.6504 3616.4927 5569.1656 10.3649 -90545.3827 2251.2921 0.0000 0.0000 0.0000 -76524.4170 0.0000 -76524.4170 -76524.4170 0.0000 -4315.7788 -4337.2731 329585.6008 -4315.7788 -4337.2731 LINE MINIMIZER BRACKET: DX 0.000533919 0.00106784 DU -1.18692 3.11318 DUDX -3968.12 -582.273 6192.15 PRESSURE: 2230 -4440.56 -93.7688 -97.3243 -93.7688 -4458.69 -7.63231 -97.3243 -7.63231 -4071.66 GPRESSURE: 2230 -4447.25 -95.1495 -97.6065 -97.4818 -4467.24 -5.91052 -95.766 -6.84438 -4085.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2230 2573.1747 3617.3953 5569.0526 10.0699 -90545.4128 2248.1555 0.0000 0.0000 0.0000 -76527.5649 0.0000 -76527.5649 -76527.5649 0.0000 -4323.6340 -4333.2085 329585.6008 -4323.6340 -4333.2085 LINE MINIMIZER BRACKET: DX 0.000106784 0.000961053 DU -0.0346682 3.14785 DUDX -582.273 94.9678 6192.15 PRESSURE: 2231 -4440.65 -93.8205 -97.319 -93.8205 -4458.73 -7.59646 -97.319 -7.59646 -4071.87 GPRESSURE: 2231 -4447.21 -95.1797 -97.6193 -97.4991 -4467.14 -5.86307 -95.7956 -6.8 -4085.13 ENERGY: 2231 2573.1939 3617.4153 5569.0518 10.0668 -90545.4131 2248.1183 0.0000 0.0000 0.0000 -76527.5670 0.0000 -76527.5670 -76527.5670 0.0000 -4323.7477 -4333.1585 329585.6008 -4323.7477 -4333.1585 LINE MINIMIZER BRACKET: DX 9.47003e-05 1.20834e-05 DU -0.0368041 0.00213584 DUDX -582.273 18.3662 94.9678 PRESSURE: 2232 -4440.72 -93.8603 -97.3124 -93.8603 -4458.76 -7.56742 -97.3124 -7.56742 -4072.02 GPRESSURE: 2232 -4447.19 -95.2033 -97.6267 -97.5122 -4467.06 -5.82457 -95.8166 -6.76377 -4085.11 ENERGY: 2232 2573.2094 3617.4311 5569.0512 10.0644 -90545.4109 2248.0892 0.0000 0.0000 0.0000 -76527.5656 0.0000 -76527.5656 -76527.5656 0.0000 -4323.8341 -4333.1163 329585.6008 -4323.8341 -4333.1163 LINE MINIMIZER BRACKET: DX 9.47003e-06 1.20834e-05 DU -0.00139959 0.00213584 DUDX -41.6805 18.3662 94.9678 PRESSURE: 2233 -4440.66 -93.8251 -97.3202 -93.8251 -4458.73 -7.5929 -97.3202 -7.5929 -4071.88 GPRESSURE: 2233 -4447.21 -95.1827 -97.622 -97.5012 -4467.13 -5.8586 -95.7994 -6.79554 -4085.12 ENERGY: 2233 2573.1954 3617.4168 5569.0518 10.0665 -90545.4112 2248.1154 0.0000 0.0000 0.0000 -76527.5652 0.0000 -76527.5652 -76527.5652 0.0000 -4323.7543 -4333.1523 329585.6008 -4323.7543 -4333.1523 LINE MINIMIZER BRACKET: DX 9.47003e-07 1.20834e-05 DU -0.00179226 0.00213584 DUDX 12.3616 18.3662 94.9678 PRESSURE: 2234 -4440.65 -93.8205 -97.319 -93.8205 -4458.73 -7.59646 -97.319 -7.59646 -4071.87 GPRESSURE: 2234 -4447.21 -95.1797 -97.6193 -97.4991 -4467.14 -5.86308 -95.7956 -6.8 -4085.13 ENERGY: 2234 2573.1939 3617.4153 5569.0518 10.0668 -90545.4131 2248.1183 0.0000 0.0000 0.0000 -76527.5670 0.0000 -76527.5670 -76527.5670 0.0000 -4323.7477 -4333.1585 329585.6008 -4323.7477 -4333.1585 LINE MINIMIZER REDUCING GRADIENT FROM 6644.94 TO 6.64494 PRESSURE: 2235 -4443.83 -95.3 -97.5699 -95.3 -4458.58 -5.86513 -97.5699 -5.86513 -4076.64 GPRESSURE: 2235 -4446.2 -96.3817 -98.3457 -99.5617 -4464.02 -4.32484 -95.5348 -5.18719 -4080.56 ENERGY: 2235 2573.4955 3617.8479 5568.9983 10.0470 -90549.9682 2249.1639 0.0000 0.0000 0.0000 -76530.4156 0.0000 -76530.4156 -76530.4156 0.0000 -4326.3524 -4330.2603 329585.6008 -4326.3524 -4330.2603 PRESSURE: 2236 -4447.51 -96.8503 -97.8649 -96.8503 -4458.99 -4.17026 -97.8649 -4.17026 -4081.96 GPRESSURE: 2236 -4445.11 -97.6608 -99.1188 -101.697 -4460.88 -2.81545 -95.3079 -3.6067 -4076.01 ENERGY: 2236 2574.7153 3618.6056 5568.9600 10.0405 -90554.4641 2250.2911 0.0000 0.0000 0.0000 -76531.8517 0.0000 -76531.8517 -76531.8517 0.0000 -4329.4841 -4327.3329 329585.6008 -4329.4841 -4327.3329 PRESSURE: 2237 -4457.07 -99.9281 -98.3798 -99.9281 -4461.84 -0.809798 -98.3798 -0.809798 -4094.66 GPRESSURE: 2237 -4443.42 -100.197 -100.598 -105.958 -4454.93 0.215196 -94.7752 -0.4357 -4067.35 ENERGY: 2237 2579.9140 3621.0960 5568.9291 10.0668 -90563.7306 2252.7926 0.0000 0.0000 0.0000 -76530.9320 0.0000 -76530.9320 -76530.9320 0.0000 -4337.8578 -4321.9007 329585.6008 -4337.8578 -4321.9007 LINE MINIMIZER BRACKET: DX 0.000535629 0.00107126 DU -1.43611 0.919691 DUDX -4124.69 -1601.09 3458.89 PRESSURE: 2238 -4450.38 -97.8189 -98.0633 -97.8189 -4459.68 -3.10329 -98.0633 -3.10329 -4085.82 GPRESSURE: 2238 -4444.57 -98.4522 -99.6305 -103.051 -4458.96 -1.86144 -95.1666 -2.60817 -4073.16 ENERGY: 2238 2576.0032 3619.2734 5568.9432 10.0433 -90557.4926 2251.0689 0.0000 0.0000 0.0000 -76532.1605 0.0000 -76532.1605 -76532.1605 0.0000 -4331.9626 -4325.5651 329585.6008 -4331.9626 -4325.5651 LINE MINIMIZER BRACKET: DX 0.000348669 0.000722588 DU -0.308869 1.22856 DUDX -1601.09 43.7205 3458.89 PRESSURE: 2239 -4450.08 -97.7246 -98.0407 -97.7246 -4459.59 -3.22681 -98.0407 -3.22681 -4085.41 GPRESSURE: 2239 -4444.62 -98.3757 -99.5764 -102.918 -4459.15 -1.97416 -95.1782 -2.72559 -4073.43 ENERGY: 2239 2575.8569 3619.2004 5568.9446 10.0427 -90557.1827 2250.9896 0.0000 0.0000 0.0000 -76532.1484 0.0000 -76532.1484 -76532.1484 0.0000 -4331.6951 -4325.7326 329585.6008 -4331.6951 -4325.7326 LINE MINIMIZER BRACKET: DX 3.48669e-05 0.000722588 DU -0.0120973 1.22856 DUDX -120.893 43.7205 3458.89 PRESSURE: 2240 -4450.35 -97.8132 -98.0591 -97.8132 -4459.67 -3.1166 -98.0591 -3.1166 -4085.78 GPRESSURE: 2240 -4444.57 -98.4484 -99.6229 -103.042 -4458.98 -1.87366 -95.1659 -2.62086 -4073.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2240 2575.9884 3619.2661 5568.9434 10.0432 -90557.4600 2251.0610 0.0000 0.0000 0.0000 -76532.1579 0.0000 -76532.1579 -76532.1579 0.0000 -4331.9338 -4325.5798 329585.6008 -4331.9338 -4325.5798 LINE MINIMIZER BRACKET: DX 3.48669e-06 0.000722588 DU -0.00262253 1.22856 DUDX 27.2636 43.7205 3458.89 PRESSURE: 2241 -4450.38 -97.8189 -98.0633 -97.8189 -4459.68 -3.10329 -98.0633 -3.10329 -4085.82 GPRESSURE: 2241 -4444.57 -98.4522 -99.6305 -103.051 -4458.96 -1.86143 -95.1666 -2.60817 -4073.16 ENERGY: 2241 2576.0032 3619.2734 5568.9432 10.0433 -90557.4926 2251.0689 0.0000 0.0000 0.0000 -76532.1605 0.0000 -76532.1605 -76532.1605 0.0000 -4331.9626 -4325.5651 329585.6008 -4331.9626 -4325.5651 LINE MINIMIZER REDUCING GRADIENT FROM 7289.69 TO 7.28969 PRESSURE: 2242 -4451.01 -99.4592 -100.024 -99.4592 -4465.68 -5.92056 -100.024 -5.92056 -4089.99 GPRESSURE: 2242 -4441.6 -100.43 -101.583 -105.463 -4462.14 -3.43803 -96.5196 -4.38079 -4076.96 ENERGY: 2242 2577.5284 3618.8447 5568.7903 9.9756 -90562.8766 2252.6219 0.0000 0.0000 0.0000 -76535.1156 0.0000 -76535.1156 -76535.1156 0.0000 -4335.5599 -4326.9023 329585.6008 -4335.5599 -4326.9023 PRESSURE: 2243 -4452.27 -101.1 -102.032 -101.1 -4472.27 -8.81395 -102.032 -8.81395 -4094.62 GPRESSURE: 2243 -4438.66 -102.422 -103.568 -107.888 -4465.34 -5.06243 -97.9078 -6.20832 -4080.68 ENERGY: 2243 2579.9508 3618.7351 5568.6589 9.9348 -90568.2157 2254.2581 0.0000 0.0000 0.0000 -76536.6779 0.0000 -76536.6779 -76536.6779 0.0000 -4339.7203 -4328.2255 329585.6008 -4339.7203 -4328.2255 PRESSURE: 2244 -4456.9 -104.324 -105.969 -104.324 -4487.33 -14.5607 -105.969 -14.5607 -4105.72 GPRESSURE: 2244 -4433.03 -106.386 -107.433 -112.71 -4471.86 -8.19117 -100.585 -9.76341 -4088.33 ENERGY: 2244 2587.4886 3619.4733 5568.4620 9.9338 -90578.9765 2257.7833 0.0000 0.0000 0.0000 -76535.8355 0.0000 -76535.8355 -76535.8355 0.0000 -4349.9843 -4331.0727 329585.6008 -4349.9843 -4331.0727 LINE MINIMIZER BRACKET: DX 0.000492392 0.000984784 DU -1.56238 0.84246 DUDX -4569.76 -1846.82 3611.73 PRESSURE: 2245 -4453.54 -102.223 -103.373 -102.223 -4477.17 -10.7861 -103.373 -10.7861 -4098.22 GPRESSURE: 2245 -4436.7 -103.797 -104.887 -109.553 -4467.59 -6.15189 -98.8208 -7.44138 -4083.34 ENERGY: 2245 2582.1226 3618.8437 5568.5817 9.9224 -90571.9159 2255.4245 0.0000 0.0000 0.0000 -76537.0210 0.0000 -76537.0210 -76537.0210 0.0000 -4342.9780 -4329.2083 329585.6008 -4342.9780 -4329.2083 LINE MINIMIZER BRACKET: DX 0.000336513 0.000648271 DU -0.343011 1.18547 DUDX -1846.82 16.3332 3611.73 PRESSURE: 2246 -4453.4 -102.111 -103.247 -102.111 -4476.66 -10.5975 -103.247 -10.5975 -4097.83 GPRESSURE: 2246 -4436.89 -103.658 -104.763 -109.386 -4467.36 -6.05249 -98.739 -7.3269 -4083.05 ENERGY: 2246 2581.8865 3618.8261 5568.5890 9.9230 -90571.5388 2255.3061 0.0000 0.0000 0.0000 -76537.0080 0.0000 -76537.0080 -76537.0080 0.0000 -4342.6310 -4329.1004 329585.6008 -4342.6310 -4329.1004 LINE MINIMIZER BRACKET: DX 3.36513e-05 0.000648271 DU -0.0129744 1.18547 DUDX -169.989 16.3332 3611.73 PRESSURE: 2247 -4453.54 -102.214 -103.363 -102.214 -4477.12 -10.7663 -103.363 -10.7663 -4098.19 GPRESSURE: 2247 -4436.72 -103.784 -104.877 -109.538 -4467.56 -6.14103 -98.8154 -7.42863 -4083.32 ENERGY: 2247 2582.0988 3618.8419 5568.5825 9.9224 -90571.8832 2255.4127 0.0000 0.0000 0.0000 -76537.0249 0.0000 -76537.0249 -76537.0249 0.0000 -4342.9491 -4329.2034 329585.6008 -4342.9491 -4329.2034 LINE MINIMIZER BRACKET: DX 3.02862e-05 3.36513e-06 DU -0.0169525 0.00397812 DUDX -169.989 -2.29059 16.3332 LINE MINIMIZER REDUCING GRADIENT FROM 8146.53 TO 8.14653 PRESSURE: 2248 -4449.61 -101.913 -101.398 -101.913 -4464.86 -10.273 -101.398 -10.273 -4084.54 GPRESSURE: 2248 -4439.25 -103.239 -102.798 -109.024 -4459.68 -5.72159 -96.7579 -6.50437 -4078.09 ENERGY: 2248 2580.3942 3618.0600 5568.4158 9.8698 -90573.1733 2256.5749 0.0000 0.0000 0.0000 -76539.8585 0.0000 -76539.8585 -76539.8585 0.0000 -4333.0038 -4325.6741 329585.6008 -4333.0038 -4325.6741 PRESSURE: 2249 -4446.41 -101.677 -99.4676 -101.677 -4453.14 -9.86436 -99.4676 -9.86436 -4071.58 GPRESSURE: 2249 -4441.83 -102.772 -100.749 -108.582 -4451.71 -5.36881 -94.7306 -5.64608 -4072.94 ENERGY: 2249 2579.9811 3617.6719 5568.2706 9.8335 -90574.3993 2257.8256 0.0000 0.0000 0.0000 -76540.8166 0.0000 -76540.8166 -76540.8166 0.0000 -4323.7125 -4322.1608 329585.6008 -4323.7125 -4322.1608 PRESSURE: 2250 -4442.34 -101.143 -95.5322 -101.143 -4432.08 -9.20083 -95.5322 -9.20083 -4048.01 GPRESSURE: 2250 -4447.37 -101.786 -96.5719 -107.652 -4436.23 -4.73931 -90.5928 -4.02074 -4063.14 TIMING: 2250 CPU: 22.7315, 0.00962544/step Wall: 22.7315, 0.00962544/step, 0.00467903 hours remaining, 3634.230469 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 2583.0274 3618.0764 5568.0440 9.8098 -90576.9914 2260.5964 0.0000 0.0000 0.0000 -76537.4374 0.0000 -76537.4374 -76537.4374 0.0000 -4307.4785 -4315.5812 329585.6008 -4307.4785 -4315.5812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250 LINE MINIMIZER BRACKET: DX 0.00045821 0.000916419 DU -0.958119 3.37924 DUDX -4206.13 -265.642 7622.78 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 0.018 seconds, 3634.230 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2251 -4445.88 -101.609 -99.0681 -101.609 -4450.92 -9.79781 -99.0681 -9.79781 -4069.14 GPRESSURE: 2251 -4442.38 -102.655 -100.325 -108.473 -4450.16 -5.31063 -94.3124 -5.48767 -4071.99 ENERGY: 2251 2580.0534 3617.6415 5568.2441 9.8282 -90574.6762 2258.0864 0.0000 0.0000 0.0000 -76540.8225 0.0000 -76540.8225 -76540.8225 0.0000 -4321.9788 -4321.5073 329585.6008 -4321.9788 -4321.5073 LINE MINIMIZER BRACKET: DX 9.16419e-05 0.000824778 DU -0.00592953 3.38517 DUDX -265.642 522.612 7622.78 PRESSURE: 2252 -4446.1 -101.623 -99.2388 -101.623 -4451.91 -9.81873 -99.2388 -9.81873 -4070.23 GPRESSURE: 2252 -4442.12 -102.69 -100.506 -108.505 -4450.85 -5.32857 -94.4922 -5.55059 -4072.42 ENERGY: 2252 2580.0149 3617.6531 5568.2558 9.8305 -90574.5549 2257.9699 0.0000 0.0000 0.0000 -76540.8307 0.0000 -76540.8307 -76540.8307 0.0000 -4322.7488 -4321.8003 329585.6008 -4322.7488 -4321.8003 LINE MINIMIZER BRACKET: DX 5.0869e-05 4.0773e-05 DU -0.0141075 0.00817798 DUDX -265.642 171.887 522.612 PRESSURE: 2253 -4446.16 -101.633 -99.2781 -101.633 -4452.14 -9.82766 -99.2781 -9.82766 -4070.49 GPRESSURE: 2253 -4442.07 -102.706 -100.548 -108.519 -4451.01 -5.33601 -94.5342 -5.56892 -4072.53 ENERGY: 2253 2580.0072 3617.6563 5568.2586 9.8311 -90574.5228 2257.9422 0.0000 0.0000 0.0000 -76540.8274 0.0000 -76540.8274 -76540.8274 0.0000 -4322.9297 -4321.8664 329585.6008 -4322.9297 -4321.8664 LINE MINIMIZER BRACKET: DX 9.73215e-06 4.0773e-05 DU -0.00328293 0.00817798 DUDX 88.1689 171.887 522.612 PRESSURE: 2254 -4446.1 -101.623 -99.2388 -101.623 -4451.91 -9.81873 -99.2388 -9.81873 -4070.23 GPRESSURE: 2254 -4442.12 -102.69 -100.506 -108.505 -4450.85 -5.32856 -94.4922 -5.5506 -4072.42 ENERGY: 2254 2580.0149 3617.6531 5568.2558 9.8305 -90574.5549 2257.9699 0.0000 0.0000 0.0000 -76540.8307 0.0000 -76540.8307 -76540.8307 0.0000 -4322.7488 -4321.8003 329585.6008 -4322.7488 -4321.8003 LINE MINIMIZER REDUCING GRADIENT FROM 7315.95 TO 7.31595 PRESSURE: 2255 -4435.65 -102.362 -98.1332 -102.362 -4443.83 -6.78344 -98.1332 -6.78344 -4065.52 GPRESSURE: 2255 -4439.68 -101.371 -97.7303 -107.006 -4447.94 -3.55316 -92.2571 -3.48464 -4067.6 ENERGY: 2255 2576.7577 3617.3393 5568.1654 9.8165 -90574.7210 2259.0839 0.0000 0.0000 0.0000 -76543.5582 0.0000 -76543.5582 -76543.5582 0.0000 -4315.0032 -4318.4073 329585.6008 -4315.0032 -4318.4073 PRESSURE: 2256 -4425.89 -103.017 -97.0149 -103.017 -4436.4 -3.70696 -97.0149 -3.70696 -4061.37 GPRESSURE: 2256 -4437.34 -99.9734 -94.9322 -105.425 -4445.09 -1.70281 -90.0047 -1.35676 -4062.77 ENERGY: 2256 2574.4044 3617.3607 5568.0953 9.8206 -90574.8859 2260.2788 0.0000 0.0000 0.0000 -76544.9261 0.0000 -76544.9261 -76544.9261 0.0000 -4307.8874 -4315.0642 329585.6008 -4307.8874 -4315.0642 PRESSURE: 2257 -4408.4 -104.442 -94.7793 -104.442 -4423.46 2.41448 -94.7793 2.41448 -4055 GPRESSURE: 2257 -4432.89 -97.3024 -89.3234 -102.377 -4439.56 2.0473 -85.469 2.94007 -4053.33 ENERGY: 2257 2572.4099 3618.4090 5568.0163 9.8835 -90575.2786 2262.9155 0.0000 0.0000 0.0000 -76543.6444 0.0000 -76543.6444 -76543.6444 0.0000 -4295.6217 -4308.5932 329585.6008 -4295.6217 -4308.5932 LINE MINIMIZER BRACKET: DX 0.000468705 0.000937411 DU -1.36791 1.28168 DUDX -4422.72 -1526.68 4277.51 PRESSURE: 2258 -4421 -103.372 -96.4237 -103.372 -4432.69 -2.10545 -96.4237 -2.10545 -4059.45 GPRESSURE: 2258 -4436.11 -99.2443 -93.4532 -104.601 -4443.57 -0.737071 -88.8094 -0.246803 -4060.26 ENERGY: 2258 2573.5270 3617.5071 5568.0666 9.8301 -90574.9660 2260.9421 0.0000 0.0000 0.0000 -76545.0931 0.0000 -76545.0931 -76545.0931 0.0000 -4304.3796 -4313.3118 329585.6008 -4304.3796 -4313.3118 LINE MINIMIZER BRACKET: DX 0.000247263 0.000690148 DU -0.166966 1.44865 DUDX -1526.68 2.52543 4277.51 LINE MINIMIZER REDUCING GRADIENT FROM 7120.7 TO 7.1207 PRESSURE: 2259 -4426.78 -105.577 -97.6914 -105.577 -4435.86 -2.91845 -97.6914 -2.91845 -4063.13 GPRESSURE: 2259 -4437.9 -100.418 -94.7241 -104.594 -4442.67 -1.67778 -90.3042 -1.6428 -4060.54 ENERGY: 2259 2574.5848 3617.6199 5567.9936 9.8398 -90580.1925 2262.3483 0.0000 0.0000 0.0000 -76547.8061 0.0000 -76547.8061 -76547.8061 0.0000 -4308.5862 -4313.7042 329585.6008 -4308.5862 -4313.7042 PRESSURE: 2260 -4433.19 -107.804 -98.9538 -107.804 -4439.47 -3.79729 -98.9538 -3.79729 -4067.32 GPRESSURE: 2260 -4439.76 -101.608 -95.9771 -104.6 -4441.67 -2.64325 -91.7839 -3.07252 -4060.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2260 2576.5337 3618.0028 5567.9359 9.8689 -90585.3649 2263.8225 0.0000 0.0000 0.0000 -76549.2011 0.0000 -76549.2011 -76549.2011 0.0000 -4313.3263 -4314.0824 329585.6008 -4313.3263 -4314.0824 PRESSURE: 2261 -4447.85 -112.484 -101.529 -112.484 -4448.64 -5.76434 -101.529 -5.76434 -4077.62 GPRESSURE: 2261 -4443.61 -104.19 -98.52 -104.799 -4439.91 -4.67879 -94.7687 -6.06016 -4061.74 ENERGY: 2261 2583.1137 3619.5779 5567.8661 9.9853 -90595.8006 2266.9789 0.0000 0.0000 0.0000 -76548.2786 0.0000 -76548.2786 -76548.2786 0.0000 -4324.7025 -4315.0849 329585.6008 -4324.7025 -4315.0849 LINE MINIMIZER BRACKET: DX 0.000465578 0.000931157 DU -1.395 0.922496 DUDX -4415.29 -1703.93 3740.26 PRESSURE: 2262 -4437.6 -109.234 -99.7573 -109.234 -4442.09 -4.38434 -99.7573 -4.38434 -4070.33 GPRESSURE: 2262 -4441 -102.381 -96.7742 -104.617 -4441.07 -3.26662 -92.7191 -3.9961 -4061.09 ENERGY: 2262 2578.2270 3618.3842 5567.9073 9.8974 -90588.6720 2264.7902 0.0000 0.0000 0.0000 -76549.4660 0.0000 -76549.4660 -76549.4660 0.0000 -4316.6743 -4314.3889 329585.6008 -4316.6743 -4314.3889 LINE MINIMIZER BRACKET: DX 0.000294405 0.000636752 DU -0.264926 1.18742 DUDX -1703.93 13.8164 3740.26 PRESSURE: 2263 -4437.15 -109.09 -99.6723 -109.09 -4441.83 -4.313 -99.6723 -4.313 -4070.02 GPRESSURE: 2263 -4440.88 -102.303 -96.69 -104.614 -4441.14 -3.19204 -92.6219 -3.89204 -4061.07 ENERGY: 2263 2578.0416 3618.3412 5567.9099 9.8942 -90588.3457 2264.6922 0.0000 0.0000 0.0000 -76549.4667 0.0000 -76549.4667 -76549.4667 0.0000 -4316.3338 -4314.3628 329585.6008 -4316.3338 -4314.3628 LINE MINIMIZER BRACKET: DX 0.000264965 2.94405e-05 DU -0.265566 0.000640255 DUDX -1703.93 -158.101 13.8164 PRESSURE: 2264 -4437.34 -109.155 -99.7129 -109.155 -4441.93 -4.34563 -99.7129 -4.34563 -4070.16 GPRESSURE: 2264 -4440.93 -102.339 -96.7304 -104.617 -4441.1 -3.22604 -92.6682 -3.93987 -4061.08 ENERGY: 2264 2578.1226 3618.3600 5567.9087 9.8956 -90588.4849 2264.7352 0.0000 0.0000 0.0000 -76549.4628 0.0000 -76549.4628 -76549.4628 0.0000 -4316.4783 -4314.3693 329585.6008 -4316.4783 -4314.3693 LINE MINIMIZER BRACKET: DX 0.000264965 1.29403e-05 DU -0.265566 0.00387054 DUDX -1703.93 -158.101 -82.5497 PRESSURE: 2265 -4437.15 -109.09 -99.6723 -109.09 -4441.83 -4.313 -99.6723 -4.313 -4070.02 GPRESSURE: 2265 -4440.88 -102.303 -96.69 -104.614 -4441.14 -3.19204 -92.6219 -3.89204 -4061.07 ENERGY: 2265 2578.0416 3618.3412 5567.9099 9.8942 -90588.3457 2264.6922 0.0000 0.0000 0.0000 -76549.4667 0.0000 -76549.4667 -76549.4667 0.0000 -4316.3338 -4314.3628 329585.6008 -4316.3338 -4314.3628 LINE MINIMIZER REDUCING GRADIENT FROM 6959.46 TO 6.95946 PRESSURE: 2266 -4446.61 -106.844 -96.9679 -106.844 -4449 -2.29975 -96.9679 -2.29975 -4074.72 GPRESSURE: 2266 -4444.93 -101.249 -95.5141 -102.052 -4442.94 -0.870083 -91.7061 -2.30625 -4065.67 ENERGY: 2266 2579.8110 3618.5046 5567.8073 9.9147 -90594.0791 2266.0481 0.0000 0.0000 0.0000 -76551.9934 0.0000 -76551.9934 -76551.9934 0.0000 -4323.4416 -4317.8466 329585.6008 -4323.4416 -4317.8466 PRESSURE: 2267 -4456.83 -104.651 -94.2594 -104.651 -4456.79 -0.361732 -94.2594 -0.361732 -4080.05 GPRESSURE: 2267 -4449.21 -100.238 -94.3342 -99.5189 -4444.84 1.40722 -90.7907 -0.767227 -4070.42 ENERGY: 2267 2582.5762 3618.9513 5567.7197 9.9526 -90599.8779 2267.4641 0.0000 0.0000 0.0000 -76553.2140 0.0000 -76553.2140 -76553.2140 0.0000 -4331.2230 -4321.4888 329585.6008 -4331.2230 -4321.4888 PRESSURE: 2268 -4479.08 -100.454 -88.7608 -100.454 -4473.88 3.62925 -88.7608 3.62925 -4092.12 GPRESSURE: 2268 -4458.02 -98.359 -91.9011 -94.5791 -4448.58 6.14745 -88.8955 2.47159 -4079.83 ENERGY: 2268 2591.0982 3620.6940 5567.5892 10.0796 -90611.2945 2270.4797 0.0000 0.0000 0.0000 -76551.3538 0.0000 -76551.3538 -76551.3538 0.0000 -4348.3641 -4328.8091 329585.6008 -4348.3641 -4328.8091 LINE MINIMIZER BRACKET: DX 0.000462281 0.000924562 DU -1.22066 1.86023 DUDX -3986.94 -1010.73 4955.63 PRESSURE: 2269 -4460.36 -103.911 -93.3403 -103.911 -4459.48 0.299252 -93.3403 0.299252 -4081.91 GPRESSURE: 2269 -4450.64 -99.89 -93.9236 -98.6607 -4445.45 2.18621 -90.4725 -0.235882 -4071.97 ENERGY: 2269 2583.7231 3619.1638 5567.6938 9.9691 -90601.7831 2267.9511 0.0000 0.0000 0.0000 -76553.2822 0.0000 -76553.2822 -76553.2822 0.0000 -4333.9185 -4322.6862 329585.6008 -4333.9185 -4322.6862 LINE MINIMIZER BRACKET: DX 0.000154575 0.000769987 DU -0.0681783 1.92841 DUDX -1010.73 -14.6598 4955.63 PRESSURE: 2270 -4462.16 -103.558 -92.8849 -103.558 -4460.88 0.62691 -92.8849 0.62691 -4082.85 GPRESSURE: 2270 -4451.37 -99.7307 -93.7239 -98.2465 -4445.78 2.57596 -90.317 0.027325 -4072.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2270 2584.3360 3619.2815 5567.6815 9.9780 -90602.7412 2268.1962 0.0000 0.0000 0.0000 -76553.2680 0.0000 -76553.2680 -76553.2680 0.0000 -4335.2967 -4323.2963 329585.6008 -4335.2967 -4323.2963 LINE MINIMIZER BRACKET: DX 0.000154575 7.69987e-05 DU -0.0681783 0.0141946 DUDX -1010.73 -14.6598 481.638 PRESSURE: 2271 -4460.54 -103.871 -93.2964 -103.871 -4459.63 0.333576 -93.2964 0.333576 -4082.02 GPRESSURE: 2271 -4450.71 -99.8697 -93.9052 -98.6148 -4445.49 2.22645 -90.458 -0.208148 -4072.06 ENERGY: 2271 2583.7832 3619.1752 5567.6925 9.9699 -90601.8851 2267.9755 0.0000 0.0000 0.0000 -76553.2887 0.0000 -76553.2887 -76553.2887 0.0000 -4334.0629 -4322.7543 329585.6008 -4334.0629 -4322.7543 LINE MINIMIZER BRACKET: DX 7.69987e-06 6.92988e-05 DU -0.0065285 0.0207231 DUDX -14.6598 34.9589 481.638 PRESSURE: 2272 -4460.52 -103.875 -93.3014 -103.875 -4459.62 0.33205 -93.3014 0.33205 -4082.01 GPRESSURE: 2272 -4450.7 -99.8712 -93.9075 -98.6187 -4445.49 2.2242 -90.46 -0.208929 -4072.05 ENERGY: 2272 2583.7772 3619.1741 5567.6926 9.9699 -90601.8748 2267.9731 0.0000 0.0000 0.0000 -76553.2880 0.0000 -76553.2880 -76553.2880 0.0000 -4334.0483 -4322.7473 329585.6008 -4334.0483 -4322.7473 LINE MINIMIZER BRACKET: DX 7.69987e-07 6.92988e-05 DU -0.000755858 0.0207231 DUDX 29.9942 34.9589 481.638 PRESSURE: 2273 -4460.54 -103.871 -93.2964 -103.871 -4459.63 0.333576 -93.2964 0.333576 -4082.02 GPRESSURE: 2273 -4450.71 -99.8697 -93.9052 -98.6149 -4445.49 2.22646 -90.458 -0.208146 -4072.06 ENERGY: 2273 2583.7832 3619.1752 5567.6925 9.9699 -90601.8851 2267.9755 0.0000 0.0000 0.0000 -76553.2888 0.0000 -76553.2888 -76553.2888 0.0000 -4334.0629 -4322.7543 329585.6008 -4334.0629 -4322.7543 LINE MINIMIZER REDUCING GRADIENT FROM 7402.3 TO 7.4023 PRESSURE: 2274 -4453.04 -102.76 -96.2379 -102.76 -4456.54 0.712045 -96.2379 0.712045 -4080.36 GPRESSURE: 2274 -4445.29 -99.9933 -97.3698 -98.2007 -4444.54 1.85658 -94.6793 -1.03065 -4072.12 ENERGY: 2274 2582.1366 3619.0810 5567.6243 9.9801 -90603.4027 2268.7178 0.0000 0.0000 0.0000 -76555.8629 0.0000 -76555.8629 -76555.8629 0.0000 -4329.9821 -4320.6501 329585.6008 -4329.9821 -4320.6501 PRESSURE: 2275 -4446.09 -101.776 -99.1202 -101.776 -4453.99 1.07206 -99.1202 1.07206 -4079.22 GPRESSURE: 2275 -4439.87 -100.247 -100.782 -97.9086 -4443.56 1.4872 -98.8435 -1.8559 -4072.17 ENERGY: 2275 2581.3171 3619.2809 5567.5754 10.0059 -90604.8570 2269.5210 0.0000 0.0000 0.0000 -76557.1567 0.0000 -76557.1567 -76557.1567 0.0000 -4326.4350 -4318.5341 329585.6008 -4326.4350 -4318.5341 PRESSURE: 2276 -4434.32 -99.8474 -104.849 -99.8474 -4450.87 1.78434 -104.849 1.78434 -4078.78 GPRESSURE: 2276 -4429.47 -100.794 -107.574 -97.3429 -4441.93 0.783852 -107.153 -3.49782 -4072.51 ENERGY: 2276 2582.1621 3620.5609 5567.5355 10.1040 -90607.8987 2271.3135 0.0000 0.0000 0.0000 -76556.2228 0.0000 -76556.2228 -76556.2228 0.0000 -4321.3196 -4314.6351 329585.6008 -4321.3196 -4314.6351 LINE MINIMIZER BRACKET: DX 0.000431406 0.000862811 DU -1.29384 0.933948 DUDX -4575.35 -1746.51 3923.59 PRESSURE: 2277 -4442.16 -101.138 -100.933 -101.138 -4452.75 1.30473 -100.933 1.30473 -4078.83 GPRESSURE: 2277 -4436.6 -100.377 -102.919 -97.6956 -4443.02 1.27665 -101.451 -2.34987 -4072.24 ENERGY: 2277 2581.2244 3619.5509 5567.5548 10.0295 -90605.7804 2270.0476 0.0000 0.0000 0.0000 -76557.3732 0.0000 -76557.3732 -76557.3732 0.0000 -4324.5786 -4317.2869 329585.6008 -4324.5786 -4317.2869 LINE MINIMIZER BRACKET: DX 0.000266336 0.000596475 DU -0.216444 1.15039 DUDX -1746.51 1.75604 3923.59 LINE MINIMIZER REDUCING GRADIENT FROM 7538.51 TO 7.53851 PRESSURE: 2278 -4438.26 -101.759 -97.5021 -101.759 -4444.17 1.5064 -97.5021 1.5064 -4071.15 GPRESSURE: 2278 -4437.44 -101.448 -99.4287 -99.1038 -4440.76 1.21944 -98.6268 -2.58724 -4069.29 ENERGY: 2278 2578.4724 3619.4195 5567.4848 9.9777 -90606.0491 2270.8119 0.0000 0.0000 0.0000 -76559.8830 0.0000 -76559.8830 -76559.8830 0.0000 -4317.8581 -4315.8279 329585.6008 -4317.8581 -4315.8279 PRESSURE: 2279 -4435.09 -102.523 -94.073 -102.523 -4436.27 1.74336 -94.073 1.74336 -4064.23 GPRESSURE: 2279 -4438.45 -102.665 -95.9493 -100.652 -4438.61 1.22903 -95.8153 -2.7699 -4066.57 ENERGY: 2279 2576.6907 3619.5783 5567.4304 9.9388 -90606.3973 2271.6356 0.0000 0.0000 0.0000 -76561.1235 0.0000 -76561.1235 -76561.1235 0.0000 -4311.8620 -4314.5428 329585.6008 -4311.8620 -4314.5428 PRESSURE: 2280 -4430.54 -103.974 -87.0797 -103.974 -4422.13 2.00943 -87.0797 2.00943 -4051.89 GPRESSURE: 2280 -4440.59 -105.027 -88.8866 -103.652 -4434.25 1.1067 -90.1083 -3.28057 -4061.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2280 2576.0398 3620.7670 5567.3687 9.8999 -90606.8876 2273.4655 0.0000 0.0000 0.0000 -76559.3468 0.0000 -76559.3468 -76559.3468 0.0000 -4301.5188 -4311.9638 329585.6008 -4301.5188 -4311.9638 LINE MINIMIZER BRACKET: DX 0.000421118 0.000842236 DU -1.24054 1.77677 DUDX -4326.68 -1111.8 5333.02 PRESSURE: 2281 -4434.12 -102.752 -92.8729 -102.752 -4433.65 1.82857 -92.8729 1.82857 -4061.91 GPRESSURE: 2281 -4438.8 -103.053 -94.7317 -101.149 -4437.84 1.23843 -94.8341 -2.82313 -4065.58 ENERGY: 2281 2576.3010 3619.7005 5567.4152 9.9283 -90606.4771 2271.9339 0.0000 0.0000 0.0000 -76561.1981 0.0000 -76561.1981 -76561.1981 0.0000 -4309.8916 -4314.0698 329585.6008 -4309.8916 -4314.0698 LINE MINIMIZER BRACKET: DX 0.000145341 0.000696895 DU -0.0745529 1.85132 DUDX -1111.8 -1.36143 5333.02 LINE MINIMIZER REDUCING GRADIENT FROM 6528.89 TO 6.52889 PRESSURE: 2282 -4433.24 -100.241 -93.534 -100.241 -4435.16 1.42234 -93.534 1.42234 -4061.29 GPRESSURE: 2282 -4436.2 -100.852 -95.1564 -98.6278 -4438.7 2.2376 -95.4718 -1.85587 -4066.97 ENERGY: 2282 2576.4705 3619.5509 5567.2769 9.8610 -90609.3891 2272.6870 0.0000 0.0000 0.0000 -76563.5429 0.0000 -76563.5429 -76563.5429 0.0000 -4309.8978 -4313.9563 329585.6008 -4309.8978 -4313.9563 PRESSURE: 2283 -4432.98 -97.8103 -94.1935 -97.8103 -4437.13 1.05755 -94.1935 1.05755 -4061.29 GPRESSURE: 2283 -4433.74 -98.7248 -95.5905 -96.1692 -4439.54 3.3012 -96.1206 -0.826113 -4068.5 ENERGY: 2283 2577.4099 3619.6404 5567.1507 9.8138 -90612.3199 2273.4879 0.0000 0.0000 0.0000 -76564.8173 0.0000 -76564.8173 -76564.8173 0.0000 -4310.4633 -4313.9278 329585.6008 -4310.4633 -4313.9278 PRESSURE: 2284 -4434.08 -93.0201 -95.501 -93.0201 -4442.71 0.265004 -95.501 0.265004 -4062.49 GPRESSURE: 2284 -4429 -94.5064 -96.4988 -91.277 -4441.47 5.43821 -97.4563 1.23119 -4071.41 ENERGY: 2284 2581.6027 3620.5353 5566.9347 9.7803 -90618.0859 2275.2361 0.0000 0.0000 0.0000 -76563.9968 0.0000 -76563.9968 -76563.9968 0.0000 -4313.0939 -4313.9602 329585.6008 -4313.0939 -4313.9602 LINE MINIMIZER BRACKET: DX 0.000442175 0.000884351 DU -1.27439 0.820429 DUDX -4056.95 -1581.52 3382.62 PRESSURE: 2285 -4433.04 -96.2813 -94.5815 -96.2813 -4438.69 0.829172 -94.5815 0.829172 -4061.42 GPRESSURE: 2285 -4432.17 -97.383 -95.8465 -94.6139 -4440.17 3.98638 -96.5099 -0.165538 -4069.37 ENERGY: 2285 2578.3980 3619.8195 5567.0774 9.7945 -90614.1308 2274.0176 0.0000 0.0000 0.0000 -76565.0239 0.0000 -76565.0239 -76565.0239 0.0000 -4311.0532 -4313.9028 329585.6008 -4311.0532 -4313.9028 LINE MINIMIZER BRACKET: DX 0.000278694 0.000605657 DU -0.206642 1.02707 DUDX -1581.52 -19.0981 3382.62 PRESSURE: 2286 -4433.09 -95.9518 -94.6696 -95.9518 -4439.06 0.779116 -94.6696 0.779116 -4061.51 GPRESSURE: 2286 -4431.83 -97.0935 -95.9067 -94.2797 -4440.3 4.13609 -96.5986 -0.0216115 -4069.6 ENERGY: 2286 2578.6533 3619.8709 5567.0621 9.7913 -90614.5322 2274.1353 0.0000 0.0000 0.0000 -76565.0193 0.0000 -76565.0193 -76565.0193 0.0000 -4311.2189 -4313.9102 329585.6008 -4311.2189 -4313.9102 LINE MINIMIZER BRACKET: DX 0.000278694 6.05657e-05 DU -0.206642 0.00455561 DUDX -1581.52 -19.0981 320.619 PRESSURE: 2287 -4433.06 -96.2487 -94.5879 -96.2487 -4438.73 0.828578 -94.5879 0.828578 -4061.43 GPRESSURE: 2287 -4432.15 -97.3545 -95.8507 -94.5807 -4440.18 4.00616 -96.5167 -0.146602 -4069.4 ENERGY: 2287 2578.4232 3619.8245 5567.0758 9.7941 -90614.1749 2274.0294 0.0000 0.0000 0.0000 -76565.0279 0.0000 -76565.0279 -76565.0279 0.0000 -4311.0737 -4313.9078 329585.6008 -4311.0737 -4313.9078 LINE MINIMIZER BRACKET: DX 6.13202e-06 5.44337e-05 DU -0.0039956 0.00855121 DUDX -19.0981 15.2762 320.619 PRESSURE: 2288 -4433.05 -96.2507 -94.5882 -96.2507 -4438.73 0.827236 -94.5882 0.827236 -4061.43 GPRESSURE: 2288 -4432.15 -97.356 -95.8513 -94.5827 -4440.18 4.0027 -96.517 -0.150082 -4069.39 ENERGY: 2288 2578.4207 3619.8240 5567.0760 9.7942 -90614.1700 2274.0283 0.0000 0.0000 0.0000 -76565.0270 0.0000 -76565.0270 -76565.0270 0.0000 -4311.0711 -4313.9067 329585.6008 -4311.0711 -4313.9067 LINE MINIMIZER BRACKET: DX 6.13202e-07 5.44337e-05 DU -0.00089413 0.00855121 DUDX 11.837 15.2762 320.619 PRESSURE: 2289 -4433.06 -96.2487 -94.5879 -96.2487 -4438.73 0.828577 -94.5879 0.828577 -4061.43 GPRESSURE: 2289 -4432.15 -97.3545 -95.8507 -94.5807 -4440.18 4.00616 -96.5167 -0.146606 -4069.4 ENERGY: 2289 2578.4232 3619.8245 5567.0758 9.7941 -90614.1749 2274.0294 0.0000 0.0000 0.0000 -76565.0279 0.0000 -76565.0279 -76565.0279 0.0000 -4311.0737 -4313.9078 329585.6008 -4311.0737 -4313.9078 LINE MINIMIZER REDUCING GRADIENT FROM 6057.36 TO 6.05736 PRESSURE: 2290 -4438.16 -97.5705 -94.5415 -97.5705 -4444.57 1.21187 -94.5415 1.21187 -4068.53 GPRESSURE: 2290 -4432.7 -99.1754 -95.4905 -96.8062 -4440.8 4.7201 -97.1474 0.481907 -4071.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2290 2579.7040 3620.1737 5566.9795 9.7779 -90618.3584 2274.4875 0.0000 0.0000 0.0000 -76567.2357 0.0000 -76567.2357 -76567.2357 0.0000 -4317.0879 -4314.8728 329585.6008 -4317.0879 -4314.8728 PRESSURE: 2291 -4443.92 -98.9204 -94.4261 -98.9204 -4450.83 1.57736 -94.4261 1.57736 -4076.22 GPRESSURE: 2291 -4433.48 -101.019 -95.074 -99.049 -4441.4 5.43004 -97.7234 1.11145 -4073 ENERGY: 2291 2581.6232 3620.7147 5566.8965 9.7761 -90622.6119 2274.9941 0.0000 0.0000 0.0000 -76568.6073 0.0000 -76568.6073 -76568.6073 0.0000 -4323.6543 -4315.9597 329585.6008 -4323.6543 -4315.9597 PRESSURE: 2292 -4456.86 -101.645 -94.1077 -101.645 -4464.76 2.43524 -94.1077 2.43524 -4092.86 GPRESSURE: 2292 -4435.16 -104.726 -94.1946 -103.532 -4442.71 7.02309 -98.8281 2.52732 -4076.77 ENERGY: 2292 2587.3790 3622.3715 5566.7703 9.8155 -90631.0910 2276.1556 0.0000 0.0000 0.0000 -76568.5991 0.0000 -76568.5991 -76568.5991 0.0000 -4338.1622 -4318.2115 329585.6008 -4338.1622 -4318.2115 LINE MINIMIZER BRACKET: DX 0.000444812 0.000889624 DU -1.37159 0.00820162 DUDX -4022 -1983.77 2103.22 PRESSURE: 2293 -4450.16 -100.253 -94.2627 -100.253 -4457.56 1.98583 -94.2627 1.98583 -4084.29 GPRESSURE: 2293 -4434.33 -102.84 -94.6272 -101.263 -4442.07 6.19828 -98.2601 1.79121 -4074.87 ENERGY: 2293 2584.1680 3621.4435 5566.8271 9.7885 -90626.8576 2275.5472 0.0000 0.0000 0.0000 -76569.0834 0.0000 -76569.0834 -76569.0834 0.0000 -4330.6704 -4317.0900 329585.6008 -4330.6704 -4317.0900 LINE MINIMIZER BRACKET: DX 0.000442754 0.000446869 DU -0.476123 0.484324 DUDX -1983.77 48.2193 2103.22 PRESSURE: 2294 -4449.52 -100.12 -94.2827 -100.12 -4456.88 1.94844 -94.2827 1.94844 -4083.47 GPRESSURE: 2294 -4434.25 -102.659 -94.6752 -101.042 -4442.01 6.12379 -98.2102 1.72606 -4074.69 ENERGY: 2294 2583.8850 3621.3620 5566.8335 9.7866 -90626.4413 2275.4897 0.0000 0.0000 0.0000 -76569.0846 0.0000 -76569.0846 -76569.0846 0.0000 -4329.9577 -4316.9844 329585.6008 -4329.9577 -4316.9844 LINE MINIMIZER BRACKET: DX 0.000398479 4.42754e-05 DU -0.477329 0.00120582 DUDX -1983.77 -155.12 48.2193 PRESSURE: 2295 -4449.8 -100.182 -94.2753 -100.182 -4457.17 1.9613 -94.2753 1.9613 -4083.81 GPRESSURE: 2295 -4434.3 -102.742 -94.6555 -101.142 -4442.03 6.1528 -98.2325 1.75036 -4074.76 ENERGY: 2295 2584.0046 3621.3964 5566.8307 9.7874 -90626.6190 2275.5141 0.0000 0.0000 0.0000 -76569.0858 0.0000 -76569.0858 -76569.0858 0.0000 -4330.2610 -4317.0302 329585.6008 -4330.2610 -4317.0302 LINE MINIMIZER BRACKET: DX 1.88314e-05 2.5444e-05 DU -0.00119054 0.00239637 DUDX -155.12 -68.6245 48.2193 PRESSURE: 2296 -4449.88 -100.197 -94.2756 -100.197 -4457.26 1.96894 -94.2756 1.96894 -4083.91 GPRESSURE: 2296 -4434.31 -102.763 -94.6525 -101.167 -4442.05 6.16474 -98.2414 1.76128 -4074.78 ENERGY: 2296 2584.0389 3621.4063 5566.8300 9.7876 -90626.6730 2275.5210 0.0000 0.0000 0.0000 -76569.0893 0.0000 -76569.0893 -76569.0893 0.0000 -4330.3516 -4317.0471 329585.6008 -4330.3516 -4317.0471 LINE MINIMIZER BRACKET: DX 5.36243e-06 2.00815e-05 DU -0.0035117 0.00590807 DUDX -68.6245 -43.9891 48.2193 PRESSURE: 2297 -4449.9 -100.204 -94.2748 -100.204 -4457.29 1.9709 -94.2748 1.9709 -4083.95 GPRESSURE: 2297 -4434.3 -102.771 -94.6506 -101.178 -4442.05 6.16825 -98.2438 1.76443 -4074.79 ENERGY: 2297 2584.0517 3621.4100 5566.8297 9.7877 -90626.6874 2275.5236 0.0000 0.0000 0.0000 -76569.0847 0.0000 -76569.0847 -76569.0847 0.0000 -4330.3785 -4317.0466 329585.6008 -4330.3785 -4317.0466 LINE MINIMIZER BRACKET: DX 5.36243e-06 2.00815e-06 DU -0.0035117 0.00464605 DUDX -68.6245 -43.9891 -34.7571 PRESSURE: 2298 -4449.88 -100.197 -94.2756 -100.197 -4457.26 1.96895 -94.2756 1.96895 -4083.91 GPRESSURE: 2298 -4434.31 -102.763 -94.6525 -101.167 -4442.05 6.16476 -98.2414 1.76129 -4074.78 ENERGY: 2298 2584.0389 3621.4063 5566.8300 9.7876 -90626.6730 2275.5210 0.0000 0.0000 0.0000 -76569.0893 0.0000 -76569.0893 -76569.0893 0.0000 -4330.3516 -4317.0471 329585.6008 -4330.3516 -4317.0471 LINE MINIMIZER REDUCING GRADIENT FROM 6861.67 TO 6.86167 PRESSURE: 2299 -4444.54 -97.8332 -94.3333 -97.8332 -4455.21 1.19048 -94.3333 1.19048 -4079.27 GPRESSURE: 2299 -4431.98 -99.6358 -94.0997 -98.7326 -4442.84 5.32847 -98.4227 0.909502 -4069.75 ENERGY: 2299 2582.7195 3620.7596 5566.7676 9.7821 -90627.1837 2275.7507 0.0000 0.0000 0.0000 -76571.4042 0.0000 -76571.4042 -76571.4042 0.0000 -4326.3382 -4314.8594 329585.6008 -4326.3382 -4314.8594 PRESSURE: 2300 -4439.69 -95.4898 -94.3665 -95.4898 -4453.71 0.334253 -94.3665 0.334253 -4075.1 GPRESSURE: 2300 -4429.68 -96.5266 -93.5362 -96.3162 -4443.73 4.44299 -98.5906 -0.00369064 -4064.74 TIMING: 2300 CPU: 23.2296, 0.00996358/step Wall: 23.2296, 0.0099636/step, 0.00470503 hours remaining, 3634.230469 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 2582.0835 3620.3260 5566.7195 9.7859 -90627.6908 2276.0323 0.0000 0.0000 0.0000 -76572.7436 0.0000 -76572.7436 -76572.7436 0.0000 -4322.8351 -4312.7169 329585.6008 -4322.8351 -4312.7169 PRESSURE: 2301 -4431.69 -90.8541 -94.4178 -90.8541 -4452.18 -1.40117 -94.4178 -1.40117 -4068.28 GPRESSURE: 2301 -4425.28 -90.3508 -92.4295 -91.5066 -4445.55 2.73051 -98.962 -1.76901 -4054.9 ENERGY: 2301 2582.8605 3620.0979 5566.6660 9.8220 -90628.7136 2276.7537 0.0000 0.0000 0.0000 -76572.5136 0.0000 -76572.5136 -76572.5136 0.0000 -4317.3817 -4308.5793 329585.6008 -4317.3817 -4308.5793 LINE MINIMIZER BRACKET: DX 0.000409948 0.000819895 DU -1.33938 0.230019 DUDX -4493.53 -2124.77 2618.11 PRESSURE: 2302 -4435.87 -93.4417 -94.4212 -93.4417 -4452.79 -0.459091 -94.4212 -0.459091 -4071.88 GPRESSURE: 2302 -4427.69 -93.798 -93.0728 -94.1966 -4444.52 3.6443 -98.7796 -0.826214 -4060.41 ENERGY: 2302 2582.0898 3620.1202 5566.6888 9.7972 -90628.1498 2276.3247 0.0000 0.0000 0.0000 -76573.1291 0.0000 -76573.1291 -76573.1291 0.0000 -4320.1814 -4310.8770 329585.6008 -4320.1814 -4310.8770 LINE MINIMIZER BRACKET: DX 0.000362133 0.000457762 DU -0.385504 0.615522 DUDX -2124.77 -30.8794 2618.11 PRESSURE: 2303 -4435.46 -93.1875 -94.4082 -93.1875 -4452.71 -0.546909 -94.4082 -0.546909 -4071.48 GPRESSURE: 2303 -4427.48 -93.4588 -92.9946 -93.9317 -4444.63 3.55777 -98.7841 -0.914362 -4059.84 ENERGY: 2303 2582.1285 3620.1060 5566.6858 9.7991 -90628.2118 2276.3646 0.0000 0.0000 0.0000 -76573.1278 0.0000 -76573.1278 -76573.1278 0.0000 -4319.8793 -4310.6520 329585.6008 -4319.8793 -4310.6520 LINE MINIMIZER BRACKET: DX 0.000362133 4.57762e-05 DU -0.385504 0.00134595 DUDX -2124.77 -30.8794 233.977 PRESSURE: 2304 -4435.77 -93.376 -94.4314 -93.376 -4452.76 -0.492779 -94.4314 -0.492779 -4071.79 GPRESSURE: 2304 -4427.65 -93.7108 -93.0659 -94.1285 -4444.54 3.61123 -98.7946 -0.860168 -4060.28 ENERGY: 2304 2582.0989 3620.1163 5566.6880 9.7977 -90628.1703 2276.3349 0.0000 0.0000 0.0000 -76573.1345 0.0000 -76573.1345 -76573.1345 0.0000 -4320.1088 -4310.8246 329585.6008 -4320.1088 -4310.8246 LINE MINIMIZER BRACKET: DX 1.17244e-05 3.40519e-05 DU -0.00539839 0.00674435 DUDX -30.8794 36.9938 233.977 PRESSURE: 2305 -4435.78 -93.384 -94.4294 -93.384 -4452.76 -0.486549 -94.4294 -0.486549 -4071.8 GPRESSURE: 2305 -4427.65 -93.7211 -93.0658 -94.1368 -4444.55 3.61743 -98.7921 -0.854114 -4060.3 ENERGY: 2305 2582.0980 3620.1167 5566.6881 9.7976 -90628.1689 2276.3339 0.0000 0.0000 0.0000 -76573.1347 0.0000 -76573.1347 -76573.1347 0.0000 -4320.1168 -4310.8306 329585.6008 -4320.1168 -4310.8306 LINE MINIMIZER BRACKET: DX 1.05519e-05 1.17244e-06 DU -0.00553361 0.000135218 DUDX -30.8794 30.2092 36.9938 PRESSURE: 2306 -4435.78 -93.3907 -94.4281 -93.3907 -4452.76 -0.482845 -94.4281 -0.482845 -4071.81 GPRESSURE: 2306 -4427.65 -93.7293 -93.0661 -94.1437 -4444.54 3.62103 -98.7904 -0.850579 -4060.3 ENERGY: 2306 2582.0971 3620.1170 5566.6882 9.7976 -90628.1627 2276.3330 0.0000 0.0000 0.0000 -76573.1298 0.0000 -76573.1298 -76573.1298 0.0000 -4320.1183 -4310.8302 329585.6008 -4320.1183 -4310.8302 LINE MINIMIZER BRACKET: DX 1.05519e-06 1.17244e-06 DU -0.00481788 0.000135218 DUDX 24.1052 30.2092 36.9938 PRESSURE: 2307 -4435.78 -93.384 -94.4294 -93.384 -4452.76 -0.486548 -94.4294 -0.486548 -4071.8 GPRESSURE: 2307 -4427.65 -93.7211 -93.0658 -94.1368 -4444.55 3.61743 -98.7921 -0.854114 -4060.3 ENERGY: 2307 2582.0980 3620.1167 5566.6881 9.7976 -90628.1689 2276.3339 0.0000 0.0000 0.0000 -76573.1346 0.0000 -76573.1346 -76573.1346 0.0000 -4320.1168 -4310.8306 329585.6008 -4320.1168 -4310.8306 LINE MINIMIZER REDUCING GRADIENT FROM 7828.92 TO 7.82892 PRESSURE: 2308 -4430.66 -97.1949 -96.1393 -97.1949 -4445.36 0.855512 -96.1393 0.855512 -4068.16 GPRESSURE: 2308 -4429.89 -95.5476 -92.9272 -96.6457 -4442.96 5.42111 -98.9421 0.766557 -4061.47 ENERGY: 2308 2579.7047 3619.1388 5566.6336 9.7868 -90627.3716 2276.6207 0.0000 0.0000 0.0000 -76575.4869 0.0000 -76575.4869 -76575.4869 0.0000 -4314.7277 -4311.4409 329585.6008 -4314.7277 -4311.4409 PRESSURE: 2309 -4426.27 -101.077 -97.8396 -101.077 -4438.6 2.18486 -97.8396 2.18486 -4065.26 GPRESSURE: 2309 -4432.3 -97.445 -92.7962 -99.2187 -4441.46 7.24451 -99.0915 2.39452 -4062.85 ENERGY: 2309 2578.1076 3618.4127 5566.5949 9.7920 -90626.6698 2276.9683 0.0000 0.0000 0.0000 -76576.7944 0.0000 -76576.7944 -76576.7944 0.0000 -4310.0441 -4312.2062 329585.6008 -4310.0441 -4312.2062 PRESSURE: 2310 -4419.09 -108.883 -101.234 -108.883 -4426.63 4.77666 -101.234 4.77666 -4061.07 GPRESSURE: 2310 -4437.02 -101.273 -92.5752 -104.388 -4438.4 10.9206 -99.4353 5.681 -4065.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2310 2577.3028 3617.7160 5566.5644 9.8503 -90625.1022 2277.8496 0.0000 0.0000 0.0000 -76575.8191 0.0000 -76575.8191 -76575.8191 0.0000 -4302.2611 -4313.6717 329585.6008 -4302.2611 -4313.6717 LINE MINIMIZER BRACKET: DX 0.000376966 0.000753932 DU -1.30743 0.975288 DUDX -4814.63 -1797.7 4249.49 PRESSURE: 2311 -4423.86 -103.355 -98.8518 -103.355 -4434.87 2.93692 -98.8518 2.93692 -4063.8 GPRESSURE: 2311 -4433.57 -98.5673 -92.7512 -100.737 -4440.55 8.29786 -99.2126 3.33594 -4063.63 ENERGY: 2311 2577.5450 3618.1062 5566.5796 9.8023 -90626.1901 2277.1988 0.0000 0.0000 0.0000 -76576.9582 0.0000 -76576.9582 -76576.9582 0.0000 -4307.5088 -4312.5859 329585.6008 -4307.5088 -4312.5859 LINE MINIMIZER BRACKET: DX 0.000219219 0.000534714 DU -0.163867 1.13916 DUDX -1797.7 -41.132 4249.49 PRESSURE: 2312 -4423.32 -103.905 -99.099 -103.905 -4433.98 3.13319 -99.099 3.13319 -4063.46 GPRESSURE: 2312 -4433.91 -98.8346 -92.7422 -101.101 -4440.31 8.57017 -99.2416 3.58067 -4063.82 ENERGY: 2312 2577.4486 3618.0444 5566.5766 9.8056 -90626.0718 2277.2582 0.0000 0.0000 0.0000 -76576.9384 0.0000 -76576.9384 -76576.9384 0.0000 -4306.9194 -4312.6797 329585.6008 -4306.9194 -4312.6797 LINE MINIMIZER BRACKET: DX 0.000219219 5.34714e-05 DU -0.163867 0.019863 DUDX -1797.7 -41.132 387.406 PRESSURE: 2313 -4423.8 -103.412 -98.8778 -103.412 -4434.79 2.95483 -98.8778 2.95483 -4063.76 GPRESSURE: 2313 -4433.6 -98.596 -92.7517 -100.775 -4440.53 8.32383 -99.2169 3.35827 -4063.65 ENERGY: 2313 2577.5346 3618.0998 5566.5792 9.8026 -90626.1778 2277.2046 0.0000 0.0000 0.0000 -76576.9568 0.0000 -76576.9568 -76576.9568 0.0000 -4307.4488 -4312.5949 329585.6008 -4307.4488 -4312.5949 LINE MINIMIZER BRACKET: DX 0.000219219 5.34714e-06 DU -0.163867 0.00145577 DUDX -1797.7 -41.132 1.74431 LINE MINIMIZER REDUCING GRADIENT FROM 5832.55 TO 5.83255 PRESSURE: 2314 -4421.46 -100.453 -97.911 -100.453 -4437.06 2.55455 -97.911 2.55455 -4064.29 GPRESSURE: 2314 -4430.91 -95.1795 -91.9016 -97.8422 -4441.22 7.61182 -98.6368 2.77491 -4065.43 ENERGY: 2314 2577.7507 3617.7612 5566.5165 9.7848 -90627.9909 2277.1980 0.0000 0.0000 0.0000 -76578.9796 0.0000 -76578.9796 -76578.9796 0.0000 -4307.6042 -4312.5228 329585.6008 -4307.6042 -4312.5228 PRESSURE: 2315 -4419.54 -97.5281 -96.902 -97.5281 -4439.8 2.142 -96.902 2.142 -4065.26 GPRESSURE: 2315 -4428.23 -91.7869 -91.0173 -94.9291 -4441.97 6.90365 -98.021 2.19133 -4067.25 ENERGY: 2315 2578.6474 3617.6377 5566.4643 9.7808 -90629.7931 2277.2397 0.0000 0.0000 0.0000 -76580.0232 0.0000 -76580.0232 -76580.0232 0.0000 -4308.2009 -4312.4821 329585.6008 -4308.2009 -4312.4821 PRESSURE: 2316 -4417.2 -91.8094 -94.7746 -91.8094 -4446.49 1.33451 -94.7746 1.33451 -4068.57 GPRESSURE: 2316 -4423.07 -85.0954 -89.1625 -89.1996 -4443.43 5.56054 -96.7068 1.08913 -4071.07 ENERGY: 2316 2582.4813 3618.0369 5566.3910 9.8139 -90633.3953 2277.4701 0.0000 0.0000 0.0000 -76579.2021 0.0000 -76579.2021 -76579.2021 0.0000 -4310.7525 -4312.5238 329585.6008 -4310.7525 -4312.5238 LINE MINIMIZER BRACKET: DX 0.00043015 0.0008603 DU -1.04361 0.821083 DUDX -3593.97 -1355.23 3125.18 PRESSURE: 2317 -4418.59 -95.822 -96.2698 -95.822 -4441.56 1.92027 -96.2698 1.92027 -4066.02 GPRESSURE: 2317 -4426.63 -89.8048 -90.4615 -93.2239 -4442.37 6.51725 -97.6222 1.87562 -4068.32 ENERGY: 2317 2579.4902 3617.6655 5566.4385 9.7848 -90630.8163 2277.2869 0.0000 0.0000 0.0000 -76580.1504 0.0000 -76580.1504 -76580.1504 0.0000 -4308.7221 -4312.4380 329585.6008 -4308.7221 -4312.4380 LINE MINIMIZER BRACKET: DX 0.000252399 0.000607901 DU -0.127195 0.948277 DUDX -1355.23 -41.1929 3125.18 PRESSURE: 2318 -4418.4 -95.4115 -96.1275 -95.4115 -4442.05 1.853 -96.1275 1.853 -4066.26 GPRESSURE: 2318 -4426.26 -89.3258 -90.3388 -92.8136 -4442.5 6.41244 -97.5376 1.78719 -4068.62 ENERGY: 2318 2579.7282 3617.6833 5566.4328 9.7865 -90631.0897 2277.3007 0.0000 0.0000 0.0000 -76580.1582 0.0000 -76580.1582 -76580.1582 0.0000 -4308.9025 -4312.4610 329585.6008 -4308.9025 -4312.4610 LINE MINIMIZER BRACKET: DX 6.07901e-05 0.000547111 DU -0.00775407 0.956031 DUDX -41.1929 275.429 3125.18 PRESSURE: 2319 -4418.48 -95.5541 -96.1819 -95.5541 -4441.88 1.88005 -96.1819 1.88005 -4066.17 GPRESSURE: 2319 -4426.4 -89.4923 -90.387 -92.9554 -4442.46 6.45245 -97.5723 1.82176 -4068.51 ENERGY: 2319 2579.6453 3617.6767 5566.4347 9.7859 -90630.9985 2277.2959 0.0000 0.0000 0.0000 -76580.1600 0.0000 -76580.1600 -76580.1600 0.0000 -4308.8425 -4312.4560 329585.6008 -4308.8425 -4312.4560 LINE MINIMIZER BRACKET: DX 4.00159e-05 2.07742e-05 DU -0.00953458 0.00178052 DUDX -41.1929 167.211 275.429 PRESSURE: 2320 -4418.49 -95.6111 -96.1945 -95.6111 -4441.81 1.8889 -96.1945 1.8889 -4066.14 GPRESSURE: 2320 -4426.44 -89.5583 -90.3965 -93.0125 -4442.44 6.46625 -97.5768 1.83239 -4068.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320 2579.6128 3617.6743 5566.4355 9.7857 -90630.9580 2277.2940 0.0000 0.0000 0.0000 -76580.1558 0.0000 -76580.1558 -76580.1558 0.0000 -4308.8139 -4312.4485 329585.6008 -4308.8139 -4312.4485 LINE MINIMIZER BRACKET: DX 8.25081e-06 2.07742e-05 DU -0.00418414 0.00178052 DUDX 124.227 167.211 275.429 PRESSURE: 2321 -4418.48 -95.5541 -96.1819 -95.5541 -4441.88 1.88005 -96.1819 1.88005 -4066.17 GPRESSURE: 2321 -4426.4 -89.4923 -90.387 -92.9554 -4442.46 6.45245 -97.5723 1.82176 -4068.51 ENERGY: 2321 2579.6453 3617.6767 5566.4347 9.7859 -90630.9985 2277.2959 0.0000 0.0000 0.0000 -76580.1599 0.0000 -76580.1599 -76580.1599 0.0000 -4308.8425 -4312.4560 329585.6008 -4308.8425 -4312.4560 LINE MINIMIZER REDUCING GRADIENT FROM 5473.66 TO 5.47366 PRESSURE: 2322 -4427.04 -96.0795 -95.8288 -96.0795 -4445.64 3.49762 -95.8288 3.49762 -4070.26 GPRESSURE: 2322 -4430.44 -90.7661 -90.9902 -94.212 -4442.04 7.39629 -98.2669 2.72303 -4066.88 ENERGY: 2322 2580.8134 3617.8635 5566.3532 9.7938 -90634.2364 2277.3804 0.0000 0.0000 0.0000 -76582.0322 0.0000 -76582.0322 -76582.0322 0.0000 -4314.3145 -4313.1223 329585.6008 -4314.3145 -4313.1223 PRESSURE: 2323 -4436.04 -96.7103 -95.4498 -96.7103 -4449.81 5.0987 -95.4498 5.0987 -4074.68 GPRESSURE: 2323 -4434.55 -92.1376 -91.5708 -95.5588 -4441.64 8.34334 -98.9462 3.63215 -4065.21 ENERGY: 2323 2582.6278 3618.2451 5566.2834 9.8109 -90637.4451 2277.5069 0.0000 0.0000 0.0000 -76582.9710 0.0000 -76582.9710 -76582.9710 0.0000 -4320.1760 -4313.7991 329585.6008 -4320.1760 -4313.7991 PRESSURE: 2324 -4455.77 -97.9501 -94.6118 -97.9501 -4459.59 8.31622 -94.6118 8.31622 -4084.82 GPRESSURE: 2324 -4443.34 -94.8363 -92.6905 -98.1932 -4441.15 10.3013 -100.246 5.51134 -4062.06 ENERGY: 2324 2588.1958 3619.5929 5566.1789 9.8731 -90644.0553 2277.8884 0.0000 0.0000 0.0000 -76582.3261 0.0000 -76582.3261 -76582.3261 0.0000 -4333.3941 -4315.5136 329585.6008 -4333.3941 -4315.5136 LINE MINIMIZER BRACKET: DX 0.000423919 0.000847839 DU -0.938875 0.644912 DUDX -3356.39 -1237.83 3005.74 PRESSURE: 2325 -4441.99 -97.0868 -95.144 -97.0868 -4452.68 6.09837 -95.144 6.09837 -4077.67 GPRESSURE: 2325 -4437.28 -92.9688 -91.8671 -96.3701 -4441.49 8.94452 -99.2991 4.21005 -4064.25 ENERGY: 2325 2584.0758 3618.5791 5566.2460 9.8262 -90639.5134 2277.6066 0.0000 0.0000 0.0000 -76583.1796 0.0000 -76583.1796 -76583.1796 0.0000 -4324.1136 -4314.3369 329585.6008 -4324.1136 -4314.3369 LINE MINIMIZER BRACKET: DX 0.000262569 0.00058527 DU -0.208604 0.853516 DUDX -1237.83 75.4992 3005.74 PRESSURE: 2326 -4441.39 -97.0598 -95.1789 -97.0598 -4452.37 6.01165 -95.1789 6.01165 -4077.35 GPRESSURE: 2326 -4437 -92.8964 -91.842 -96.2997 -4441.49 8.89726 -99.2677 4.16549 -4064.33 ENERGY: 2326 2583.9198 3618.5423 5566.2495 9.8245 -90639.2982 2277.5959 0.0000 0.0000 0.0000 -76583.1660 0.0000 -76583.1660 -76583.1660 0.0000 -4323.7027 -4314.2723 329585.6008 -4323.7027 -4314.2723 LINE MINIMIZER BRACKET: DX 2.62569e-05 0.00058527 DU -0.0136083 0.853516 DUDX -55.8706 75.4992 3005.74 PRESSURE: 2327 -4441.93 -97.0807 -95.1495 -97.0807 -4452.65 6.08696 -95.1495 6.08696 -4077.64 GPRESSURE: 2327 -4437.25 -92.9581 -91.8666 -96.3594 -4441.49 8.93698 -99.2979 4.20271 -4064.25 ENERGY: 2327 2584.0601 3618.5754 5566.2463 9.8260 -90639.4916 2277.6056 0.0000 0.0000 0.0000 -76583.1782 0.0000 -76583.1782 -76583.1782 0.0000 -4324.0721 -4314.3301 329585.6008 -4324.0721 -4314.3301 LINE MINIMIZER BRACKET: DX 2.62569e-06 0.00058527 DU -0.00148936 0.853516 DUDX 62.3499 75.4992 3005.74 PRESSURE: 2328 -4441.99 -97.0868 -95.144 -97.0868 -4452.68 6.09837 -95.144 6.09837 -4077.67 GPRESSURE: 2328 -4437.28 -92.9688 -91.8671 -96.3701 -4441.49 8.94452 -99.2991 4.21005 -4064.25 ENERGY: 2328 2584.0758 3618.5791 5566.2460 9.8262 -90639.5134 2277.6066 0.0000 0.0000 0.0000 -76583.1797 0.0000 -76583.1797 -76583.1797 0.0000 -4324.1136 -4314.3369 329585.6008 -4324.1136 -4314.3369 LINE MINIMIZER REDUCING GRADIENT FROM 6135.07 TO 6.13507 PRESSURE: 2329 -4442.86 -95.3207 -96.0516 -95.3207 -4452.09 4.16188 -96.0516 4.16188 -4080.67 GPRESSURE: 2329 -4437.73 -91.8287 -93.2355 -94.9194 -4441.76 6.88368 -99.9717 2.48232 -4066.93 ENERGY: 2329 2583.3284 3618.2282 5566.1276 9.8416 -90640.4168 2277.5825 0.0000 0.0000 0.0000 -76585.3084 0.0000 -76585.3084 -76585.3084 0.0000 -4325.2066 -4315.4742 329585.6008 -4325.2066 -4315.4742 PRESSURE: 2330 -4443.99 -93.6262 -96.8479 -93.6262 -4451.8 2.14453 -96.8479 2.14453 -4084.02 GPRESSURE: 2330 -4438.03 -90.7489 -94.4924 -93.5296 -4441.91 4.75701 -100.537 0.691487 -4069.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2330 2583.1032 3618.0494 5566.0246 9.8676 -90641.2125 2277.6058 0.0000 0.0000 0.0000 -76586.5619 0.0000 -76586.5619 -76586.5619 0.0000 -4326.6016 -4316.5088 329585.6008 -4326.6016 -4316.5088 PRESSURE: 2331 -4447.75 -90.3918 -98.4217 -90.3918 -4452.74 -1.94638 -98.4217 -1.94638 -4092.01 GPRESSURE: 2331 -4438.87 -88.6975 -96.9953 -90.8659 -4442.53 0.490066 -101.653 -2.91175 -4074.99 ENERGY: 2331 2584.2200 3618.2080 5565.8657 9.9509 -90642.9392 2277.7969 0.0000 0.0000 0.0000 -76586.8977 0.0000 -76586.8977 -76586.8977 0.0000 -4330.8327 -4318.7983 329585.6008 -4330.8327 -4318.7983 PRESSURE: 2332 -4460.53 -84.162 -101.537 -84.162 -4459.58 -10.1712 -101.537 -10.1712 -4112.74 GPRESSURE: 2332 -4440.78 -84.6735 -102.001 -85.6043 -4443.88 -7.92805 -103.908 -9.98474 -4085.8 ENERGY: 2332 2592.7386 3620.5883 5565.7394 10.2439 -90646.2874 2278.7776 0.0000 0.0000 0.0000 -76578.1996 0.0000 -76578.1996 -76578.1996 0.0000 -4344.2823 -4323.4903 329585.6008 -4344.2823 -4323.4903 LINE MINIMIZER BRACKET: DX 0.000791233 0.00158247 DU -0.335783 8.6981 DUDX -2291.13 1562.23 9314.56 PRESSURE: 2333 -4446.04 -91.6379 -97.7999 -91.6379 -4452.26 -0.353327 -97.7999 -0.353327 -4088.69 GPRESSURE: 2333 -4438.51 -89.484 -96.0065 -91.8944 -4442.37 2.14365 -101.212 -1.51712 -4072.87 ENERGY: 2333 2583.5314 3618.0636 5565.9206 9.9131 -90642.2853 2277.6985 0.0000 0.0000 0.0000 -76587.1580 0.0000 -76587.1580 -76587.1580 0.0000 -4328.9948 -4317.9178 329585.6008 -4328.9948 -4317.9178 LINE MINIMIZER BRACKET: DX 0.000480128 0.000311105 DU -0.5961 0.260317 DUDX -2291.13 45.7316 1562.23 PRESSURE: 2334 -4445.79 -91.8292 -97.7081 -91.8292 -4452.21 -0.104571 -97.7081 -0.104571 -4088.17 GPRESSURE: 2334 -4438.45 -89.6044 -95.858 -92.0517 -4442.35 2.40364 -101.149 -1.29877 -4072.52 ENERGY: 2334 2583.4540 3618.0508 5565.9300 9.9079 -90642.1736 2277.6861 0.0000 0.0000 0.0000 -76587.1449 0.0000 -76587.1449 -76587.1449 0.0000 -4328.7219 -4317.7700 329585.6008 -4328.7219 -4317.7700 LINE MINIMIZER BRACKET: DX 4.80128e-05 0.000311105 DU -0.0131148 0.260317 DUDX -188.297 45.7316 1562.23 PRESSURE: 2335 -4446.01 -91.6545 -97.7901 -91.6545 -4452.26 -0.322239 -97.7901 -0.322239 -4088.63 GPRESSURE: 2335 -4438.5 -89.4938 -95.991 -91.908 -4442.38 2.17644 -101.205 -1.48945 -4072.83 ENERGY: 2335 2583.5233 3618.0622 5565.9216 9.9126 -90642.2749 2277.6973 0.0000 0.0000 0.0000 -76587.1580 0.0000 -76587.1580 -76587.1580 0.0000 -4328.9681 -4317.9038 329585.6008 -4328.9681 -4317.9038 LINE MINIMIZER BRACKET: DX 4.80128e-06 0.000311105 DU -3.5251e-05 0.260317 DUDX 22.3226 45.7316 1562.23 PRESSURE: 2336 -4446.04 -91.6379 -97.7999 -91.6379 -4452.26 -0.353329 -97.7999 -0.353329 -4088.69 GPRESSURE: 2336 -4438.51 -89.484 -96.0065 -91.8944 -4442.37 2.14364 -101.212 -1.51711 -4072.87 ENERGY: 2336 2583.5314 3618.0636 5565.9206 9.9131 -90642.2854 2277.6985 0.0000 0.0000 0.0000 -76587.1581 0.0000 -76587.1581 -76587.1581 0.0000 -4328.9948 -4317.9178 329585.6008 -4328.9948 -4317.9178 LINE MINIMIZER REDUCING GRADIENT FROM 7303.4 TO 7.3034 PRESSURE: 2337 -4445.2 -97.5859 -96.653 -97.5859 -4445.92 3.72528 -96.653 3.72528 -4072.69 GPRESSURE: 2337 -4440.17 -97.5195 -96.29 -99.5797 -4443.99 4.83834 -99.5693 3.80596 -4073.06 ENERGY: 2337 2580.2918 3616.9296 5565.7031 9.8782 -90640.6536 2277.5196 0.0000 0.0000 0.0000 -76590.3313 0.0000 -76590.3313 -76590.3313 0.0000 -4321.2693 -4319.0744 329585.6008 -4321.2693 -4319.0744 PRESSURE: 2338 -4446.64 -103.657 -95.4224 -103.657 -4441.93 7.73565 -95.4224 7.73565 -4058.66 GPRESSURE: 2338 -4442.16 -105.621 -96.5405 -107.318 -4446.06 7.51831 -97.8742 9.1296 -4073.36 ENERGY: 2338 2579.8069 3616.7012 5565.5298 9.8753 -90639.1691 2277.5780 0.0000 0.0000 0.0000 -76589.6779 0.0000 -76589.6779 -76589.6779 0.0000 -4315.7440 -4320.5278 329585.6008 -4315.7440 -4320.5278 LINE MINIMIZER BRACKET: DX 0.000719054 0.000719054 DU -3.17327 0.653413 DUDX -7303.4 -1834.23 3646.46 PRESSURE: 2339 -4445.46 -99.5674 -96.2398 -99.5674 -4444.37 5.05323 -96.2398 5.05323 -4067.8 GPRESSURE: 2339 -4440.83 -100.188 -96.3687 -102.128 -4444.69 5.71803 -98.998 5.56518 -4073.17 ENERGY: 2339 2579.8230 3616.7525 5565.6403 9.8736 -90640.1693 2277.5123 0.0000 0.0000 0.0000 -76590.5677 0.0000 -76590.5677 -76590.5677 0.0000 -4319.2109 -4319.5617 329585.6008 -4319.2109 -4319.5617 LINE MINIMIZER BRACKET: DX 0.000240419 0.000478635 DU -0.236322 0.889734 DUDX -1834.23 -3.39373 3646.46 LINE MINIMIZER REDUCING GRADIENT FROM 5707.12 TO 5.70712 PRESSURE: 2340 -4445.1 -95.396 -96.6346 -95.396 -4443.36 3.45198 -96.6346 3.45198 -4067.53 GPRESSURE: 2340 -4439.07 -97.3477 -96.5859 -99.0985 -4443.97 3.05239 -98.9128 3.84723 -4072.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340 2578.9964 3616.8359 5565.5586 9.8245 -90640.8665 2277.2267 0.0000 0.0000 0.0000 -76592.4244 0.0000 -76592.4244 -76592.4244 0.0000 -4318.6637 -4318.6576 329585.6008 -4318.6637 -4318.6576 PRESSURE: 2341 -4445.21 -91.2364 -97.0547 -91.2364 -4442.74 1.83358 -97.0547 1.83358 -4067.63 GPRESSURE: 2341 -4437.41 -94.5121 -96.8293 -96.0685 -4443.28 0.385925 -98.8526 2.11831 -4072.67 ENERGY: 2341 2578.8135 3617.0997 5565.4868 9.7834 -90641.5671 2276.9864 0.0000 0.0000 0.0000 -76593.3973 0.0000 -76593.3973 -76593.3973 0.0000 -4318.5271 -4317.7895 329585.6008 -4318.5271 -4317.7895 PRESSURE: 2342 -4446.72 -82.8536 -97.8792 -82.8536 -4442.59 -1.43425 -97.8792 -1.43425 -4069.17 GPRESSURE: 2342 -4434.24 -88.7644 -97.3083 -89.9316 -4441.84 -4.95 -98.7261 -1.33546 -4072.41 ENERGY: 2342 2580.3789 3618.1687 5565.3728 9.7256 -90642.9869 2276.6440 0.0000 0.0000 0.0000 -76592.6970 0.0000 -76592.6970 -76592.6970 0.0000 -4319.4920 -4316.1661 329585.6008 -4319.4920 -4316.1661 LINE MINIMIZER BRACKET: DX 0.000402598 0.000805197 DU -0.972879 0.700303 DUDX -3524.43 -1340.8 3031.72 PRESSURE: 2343 -4445.47 -88.7044 -97.2903 -88.7044 -4442.5 0.858392 -97.2903 0.858392 -4067.94 GPRESSURE: 2343 -4436.42 -92.7807 -96.9586 -94.2215 -4442.81 -1.21961 -98.7987 1.08003 -4072.6 ENERGY: 2343 2579.0162 3617.3476 5565.4481 9.7625 -90641.9894 2276.8629 0.0000 0.0000 0.0000 -76593.5521 0.0000 -76593.5521 -76593.5521 0.0000 -4318.6388 -4317.2758 329585.6008 -4318.6388 -4317.2758 LINE MINIMIZER BRACKET: DX 0.000244197 0.000561 DU -0.154867 0.855171 DUDX -1340.8 -15.5453 3031.72 PRESSURE: 2344 -4445.55 -88.107 -97.3388 -88.107 -4442.47 0.629259 -97.3388 0.629259 -4068.04 GPRESSURE: 2344 -4436.19 -92.3679 -96.9819 -93.7802 -4442.7 -1.59509 -98.7806 0.839315 -4072.59 ENERGY: 2344 2579.0962 3617.4139 5565.4397 9.7581 -90642.0877 2276.8369 0.0000 0.0000 0.0000 -76593.5428 0.0000 -76593.5428 -76593.5428 0.0000 -4318.6871 -4317.1617 329585.6008 -4318.6871 -4317.1617 LINE MINIMIZER BRACKET: DX 0.000244197 5.61e-05 DU -0.154867 0.00928848 DUDX -1340.8 -15.5453 288.968 PRESSURE: 2345 -4445.48 -88.6446 -97.2978 -88.6446 -4442.5 0.836142 -97.2978 0.836142 -4067.95 GPRESSURE: 2345 -4436.4 -92.739 -96.9635 -94.1769 -4442.8 -1.2566 -98.7993 1.05678 -4072.6 ENERGY: 2345 2579.0236 3617.3541 5565.4472 9.7620 -90642.0003 2276.8603 0.0000 0.0000 0.0000 -76593.5531 0.0000 -76593.5531 -76593.5531 0.0000 -4318.6447 -4317.2658 329585.6008 -4318.6447 -4317.2658 LINE MINIMIZER BRACKET: DX 5.61e-06 5.049e-05 DU -0.000998407 0.0102869 DUDX -15.5453 14.9163 288.968 PRESSURE: 2346 -4445.48 -88.6508 -97.297 -88.6508 -4442.5 0.839133 -97.297 0.839133 -4067.95 GPRESSURE: 2346 -4436.4 -92.7433 -96.9629 -94.1817 -4442.8 -1.25199 -98.7992 1.05992 -4072.6 ENERGY: 2346 2579.0229 3617.3534 5565.4473 9.7621 -90641.9986 2276.8605 0.0000 0.0000 0.0000 -76593.5524 0.0000 -76593.5524 -76593.5524 0.0000 -4318.6433 -4317.2660 329585.6008 -4318.6433 -4317.2660 LINE MINIMIZER BRACKET: DX 5.61e-07 5.049e-05 DU -0.000700578 0.0102869 DUDX 11.8695 14.9163 288.968 PRESSURE: 2347 -4445.48 -88.6446 -97.2978 -88.6446 -4442.5 0.836142 -97.2978 0.836142 -4067.95 GPRESSURE: 2347 -4436.4 -92.739 -96.9635 -94.1769 -4442.8 -1.25659 -98.7993 1.05677 -4072.6 ENERGY: 2347 2579.0236 3617.3541 5565.4472 9.7620 -90642.0003 2276.8603 0.0000 0.0000 0.0000 -76593.5531 0.0000 -76593.5531 -76593.5531 0.0000 -4318.6447 -4317.2658 329585.6008 -4318.6447 -4317.2658 LINE MINIMIZER REDUCING GRADIENT FROM 5164.38 TO 5.16438 PRESSURE: 2348 -4447.13 -91.2264 -96.6292 -91.2264 -4444.37 2.33574 -96.6292 2.33574 -4071.38 GPRESSURE: 2348 -4436.75 -95.3925 -95.9415 -96.2524 -4443.11 -0.216706 -97.6419 2.55128 -4070.82 ENERGY: 2348 2579.6441 3617.4687 5565.3895 9.7321 -90644.2844 2276.6958 0.0000 0.0000 0.0000 -76595.3542 0.0000 -76595.3542 -76595.3542 0.0000 -4320.9636 -4316.8928 329585.6008 -4320.9636 -4316.8928 PRESSURE: 2349 -4449.19 -93.838 -95.8898 -93.838 -4446.55 3.81758 -95.8898 3.81758 -4075.14 GPRESSURE: 2349 -4437.17 -98.0643 -94.8603 -98.3493 -4443.41 0.813711 -96.419 4.03096 -4069.03 ENERGY: 2349 2580.6942 3617.7425 5565.3480 9.7151 -90646.5666 2276.5696 0.0000 0.0000 0.0000 -76596.4972 0.0000 -76596.4972 -76596.4972 0.0000 -4323.6259 -4316.5370 329585.6008 -4323.6259 -4316.5370 PRESSURE: 2350 -4454.24 -99.1849 -94.5516 -99.1849 -4451.94 6.74979 -94.5516 6.74979 -4083.72 GPRESSURE: 2350 -4438 -103.489 -92.8575 -102.628 -4444.04 2.8555 -94.1371 6.98372 -4065.55 TIMING: 2350 CPU: 23.7106, 0.0096199/step Wall: 23.7106, 0.0096199/step, 0.00440912 hours remaining, 3634.230469 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 2584.0841 3618.7676 5565.3133 9.7196 -90651.1149 2276.4343 0.0000 0.0000 0.0000 -76596.7959 0.0000 -76596.7959 -76596.7959 0.0000 -4329.9664 -4315.8645 329585.6008 -4329.9664 -4315.8645 PRESSURE: 2351 -4468.68 -110.118 -91.4891 -110.118 -4467.16 12.474 -91.4891 12.474 -4105.2 GPRESSURE: 2351 -4440.07 -114.461 -88.5542 -111.284 -4445.83 6.87808 -89.2566 12.8165 -4059.01 ENERGY: 2351 2596.0276 3622.7300 5565.4360 9.8839 -90660.4176 2276.6476 0.0000 0.0000 0.0000 -76589.6925 0.0000 -76589.6925 -76589.6925 0.0000 -4347.0114 -4314.9691 329585.6008 -4347.0114 -4314.9691 LINE MINIMIZER BRACKET: DX 0.000820979 0.00164196 DU -0.298666 7.10343 DUDX -2004.82 1159.49 7511.7 PRESSURE: 2352 -4452.1 -97.1484 -95.0582 -97.1484 -4449.77 5.57833 -95.0582 5.57833 -4080.3 GPRESSURE: 2352 -4437.63 -101.427 -93.6131 -101.004 -4443.83 2.01981 -95.0001 5.80148 -4066.87 ENERGY: 2352 2582.5913 3618.3024 5565.3189 9.7118 -90649.3835 2276.4672 0.0000 0.0000 0.0000 -76596.9919 0.0000 -76596.9919 -76596.9919 0.0000 -4327.3906 -4316.1113 329585.6008 -4327.3906 -4316.1113 LINE MINIMIZER BRACKET: DX 0.000508523 0.000312456 DU -0.494706 0.19604 DUDX -2004.82 -45.5431 1159.49 PRESSURE: 2353 -4452.31 -97.3464 -95.0177 -97.3464 -4449.96 5.68941 -95.0177 5.68941 -4080.62 GPRESSURE: 2353 -4437.66 -101.628 -93.5474 -101.161 -4443.83 2.09818 -94.9251 5.91342 -4066.73 ENERGY: 2353 2582.7293 3618.3448 5565.3179 9.7123 -90649.5476 2276.4629 0.0000 0.0000 0.0000 -76596.9804 0.0000 -76596.9804 -76596.9804 0.0000 -4327.6285 -4316.0754 329585.6008 -4327.6285 -4316.0754 LINE MINIMIZER BRACKET: DX 0.000508523 3.12456e-05 DU -0.494706 0.011502 DUDX -2004.82 -45.5431 74.9335 PRESSURE: 2354 -4452.12 -97.1708 -95.0537 -97.1708 -4449.79 5.59004 -95.0537 5.59004 -4080.33 GPRESSURE: 2354 -4437.63 -101.45 -93.6062 -101.022 -4443.84 2.02818 -94.9923 5.81357 -4066.86 ENERGY: 2354 2582.6050 3618.3066 5565.3188 9.7119 -90649.3998 2276.4668 0.0000 0.0000 0.0000 -76596.9908 0.0000 -76596.9908 -76596.9908 0.0000 -4327.4140 -4316.1074 329585.6008 -4327.4140 -4316.1074 LINE MINIMIZER BRACKET: DX 0.000508523 3.12456e-06 DU -0.494706 0.00111559 DUDX -2004.82 -45.5431 -33.49 PRESSURE: 2355 -4452.1 -97.1484 -95.0582 -97.1484 -4449.77 5.57833 -95.0582 5.57833 -4080.3 GPRESSURE: 2355 -4437.63 -101.427 -93.6131 -101.004 -4443.83 2.0198 -95.0001 5.80148 -4066.87 ENERGY: 2355 2582.5913 3618.3024 5565.3189 9.7118 -90649.3835 2276.4672 0.0000 0.0000 0.0000 -76596.9919 0.0000 -76596.9919 -76596.9919 0.0000 -4327.3906 -4316.1113 329585.6008 -4327.3906 -4316.1113 LINE MINIMIZER REDUCING GRADIENT FROM 5243.52 TO 5.24352 PRESSURE: 2356 -4444.74 -94.8308 -93.6165 -94.8308 -4443.4 2.52301 -93.6165 2.52301 -4069.54 GPRESSURE: 2356 -4438.87 -97.5134 -92.0301 -96.326 -4444.43 -1.43581 -93.8957 3.24881 -4066.85 ENERGY: 2356 2582.0005 3617.1667 5565.1306 9.7306 -90649.8115 2275.8619 0.0000 0.0000 0.0000 -76599.9213 0.0000 -76599.9213 -76599.9213 0.0000 -4319.2277 -4316.7140 329585.6008 -4319.2277 -4316.7140 PRESSURE: 2357 -4438.55 -92.501 -92.0369 -92.501 -4438.53 -0.637816 -92.0369 -0.637816 -4060.31 GPRESSURE: 2357 -4440 -93.5562 -90.32 -91.6043 -4445.19 -4.97454 -92.6658 0.617456 -4067.05 ENERGY: 2357 2583.1450 3616.6524 5564.9839 9.7724 -90650.2697 2275.4127 0.0000 0.0000 0.0000 -76600.3032 0.0000 -76600.3032 -76600.3032 0.0000 -4312.4636 -4317.4142 329585.6008 -4312.4636 -4317.4142 PRESSURE: 2358 -4430.23 -88.0563 -88.9432 -88.0563 -4433.12 -6.91837 -88.9432 -6.91837 -4045.97 GPRESSURE: 2358 -4442.46 -85.7815 -87.0077 -82.2797 -4447.05 -11.929 -90.2928 -4.53043 -4067.7 ENERGY: 2358 2590.6445 3617.4885 5564.8149 9.9250 -90651.2700 2274.9993 0.0000 0.0000 0.0000 -76593.3977 0.0000 -76593.3977 -76593.3977 0.0000 -4303.1066 -4319.0684 329585.6008 -4303.1066 -4319.0684 LINE MINIMIZER BRACKET: DX 0.000800375 0.00160075 DU -0.381906 6.9055 DUDX -2061.47 1124.4 7516.31 PRESSURE: 2359 -4440.66 -93.3458 -92.6 -93.3458 -4440.11 0.445362 -92.6 0.445362 -4063.43 GPRESSURE: 2359 -4439.69 -94.9762 -90.9253 -93.2944 -4444.95 -3.76274 -93.1042 1.51437 -4067.01 ENERGY: 2359 2582.5455 3616.7621 5565.0306 9.7551 -90650.1538 2275.5524 0.0000 0.0000 0.0000 -76600.5080 0.0000 -76600.5080 -76600.5080 0.0000 -4314.7358 -4317.2151 329585.6008 -4314.7358 -4317.2151 LINE MINIMIZER BRACKET: DX 0.000519417 0.000280958 DU -0.586671 0.204765 DUDX -2061.47 5.5156 1124.4 PRESSURE: 2360 -4441.02 -93.4983 -92.6858 -93.4983 -4440.41 0.657476 -92.6858 0.657476 -4064.02 GPRESSURE: 2360 -4439.58 -95.234 -91.0204 -93.6026 -4444.88 -3.52573 -93.1666 1.69201 -4066.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2360 2582.4581 3616.7908 5565.0398 9.7522 -90650.1080 2275.5804 0.0000 0.0000 0.0000 -76600.4867 0.0000 -76600.4867 -76600.4867 0.0000 -4315.1456 -4317.1506 329585.6008 -4315.1456 -4317.1506 LINE MINIMIZER BRACKET: DX 5.19417e-05 0.000280958 DU -0.0213129 0.204765 DUDX -201.221 5.5156 1124.4 PRESSURE: 2361 -4440.7 -93.3673 -92.6121 -93.3673 -4440.14 0.46802 -92.6121 0.46802 -4063.49 GPRESSURE: 2361 -4439.68 -95.0082 -90.9385 -93.3315 -4444.94 -3.73722 -93.1136 1.53355 -4067.01 ENERGY: 2361 2582.5365 3616.7649 5565.0316 9.7548 -90650.1501 2275.5552 0.0000 0.0000 0.0000 -76600.5072 0.0000 -76600.5072 -76600.5072 0.0000 -4314.7775 -4317.2096 329585.6008 -4314.7775 -4317.2096 LINE MINIMIZER BRACKET: DX 5.19417e-06 0.000280958 DU -0.000779472 0.204765 DUDX -15.1228 5.5156 1124.4 PRESSURE: 2362 -4440.66 -93.3468 -92.6014 -93.3468 -4440.12 0.445921 -92.6014 0.445921 -4063.44 GPRESSURE: 2362 -4439.69 -94.9782 -90.9268 -93.2969 -4444.95 -3.76204 -93.1055 1.51446 -4067.01 ENERGY: 2362 2582.5446 3616.7624 5565.0307 9.7551 -90650.1527 2275.5527 0.0000 0.0000 0.0000 -76600.5072 0.0000 -76600.5072 -76600.5072 0.0000 -4314.7391 -4317.2138 329585.6008 -4314.7391 -4317.2138 LINE MINIMIZER BRACKET: DX 5.19417e-07 0.000280958 DU -0.000806214 0.204765 DUDX 3.44965 5.5156 1124.4 PRESSURE: 2363 -4440.66 -93.3458 -92.6 -93.3458 -4440.11 0.445362 -92.6 0.445362 -4063.43 GPRESSURE: 2363 -4439.69 -94.9762 -90.9253 -93.2944 -4444.95 -3.76273 -93.1042 1.51437 -4067.01 ENERGY: 2363 2582.5455 3616.7621 5565.0306 9.7551 -90650.1538 2275.5524 0.0000 0.0000 0.0000 -76600.5080 0.0000 -76600.5080 -76600.5080 0.0000 -4314.7358 -4317.2151 329585.6008 -4314.7358 -4317.2151 LINE MINIMIZER REDUCING GRADIENT FROM 5671.05 TO 5.67105 PRESSURE: 2364 -4435.45 -97.4669 -94.7993 -97.4669 -4436.15 0.945884 -94.7993 0.945884 -4068.27 GPRESSURE: 2364 -4442.76 -98.6196 -92.6537 -96.9583 -4445.9 -4.01293 -96.028 1.50467 -4075.02 ENERGY: 2364 2580.0619 3616.1189 5564.8843 9.8007 -90649.2707 2275.2449 0.0000 0.0000 0.0000 -76603.1600 0.0000 -76603.1600 -76603.1600 0.0000 -4313.2890 -4321.2270 329585.6008 -4313.2890 -4321.2270 PRESSURE: 2365 -4432.03 -101.676 -97.0621 -101.676 -4433.86 1.44547 -97.0621 1.44547 -4074.77 GPRESSURE: 2365 -4446.26 -102.319 -94.4665 -100.661 -4447.12 -4.25332 -99.0201 1.50626 -4083.31 ENERGY: 2365 2579.7536 3616.1209 5564.7708 9.8835 -90648.5592 2275.1099 0.0000 0.0000 0.0000 -76602.9206 0.0000 -76602.9206 -76602.9206 0.0000 -4313.5553 -4325.5641 329585.6008 -4313.5553 -4325.5641 LINE MINIMIZER BRACKET: DX 0.000752937 0.000752937 DU -2.65204 0.239479 DUDX -5671.05 -1645.91 2384.46 PRESSURE: 2366 -4433.79 -99.2192 -95.7743 -99.2192 -4435 1.15722 -95.7743 1.15722 -4070.76 GPRESSURE: 2366 -4444.17 -100.167 -93.4386 -98.5029 -4446.4 -4.11437 -97.3069 1.50547 -4078.43 ENERGY: 2366 2579.6679 3616.0412 5564.8327 9.8309 -90648.9445 2275.1670 0.0000 0.0000 0.0000 -76603.4048 0.0000 -76603.4048 -76603.4048 0.0000 -4313.1840 -4322.9985 329585.6008 -4313.1840 -4322.9985 LINE MINIMIZER BRACKET: DX 0.0003155 0.000437436 DU -0.244715 0.484194 DUDX -1645.91 42.1811 2384.46 PRESSURE: 2367 -4433.93 -99.0442 -95.6773 -99.0442 -4435.1 1.1367 -95.6773 1.1367 -4070.5 GPRESSURE: 2367 -4444.02 -100.012 -93.3607 -98.3488 -4446.35 -4.10441 -97.1788 1.50627 -4078.08 ENERGY: 2367 2579.6901 3616.0439 5564.8376 9.8275 -90648.9743 2275.1735 0.0000 0.0000 0.0000 -76603.4017 0.0000 -76603.4017 -76603.4017 0.0000 -4313.1793 -4322.8174 329585.6008 -4313.1793 -4322.8174 LINE MINIMIZER BRACKET: DX 3.155e-05 0.000437436 DU -0.0030473 0.484194 DUDX -126.647 42.1811 2384.46 PRESSURE: 2368 -4433.81 -99.1915 -95.7569 -99.1915 -4435.01 1.15796 -95.7569 1.15796 -4070.72 GPRESSURE: 2368 -4444.14 -100.142 -93.4241 -98.4784 -4446.39 -4.10929 -97.2849 1.50955 -4078.37 ENERGY: 2368 2579.6710 3616.0415 5564.8335 9.8304 -90648.9462 2275.1680 0.0000 0.0000 0.0000 -76603.4018 0.0000 -76603.4018 -76603.4018 0.0000 -4313.1797 -4322.9676 329585.6008 -4313.1797 -4322.9676 LINE MINIMIZER BRACKET: DX 4.79513e-06 0.000437436 DU -0.00296919 0.484194 DUDX 16.5132 42.1811 2384.46 PRESSURE: 2369 -4433.79 -99.2192 -95.7743 -99.2192 -4435 1.15722 -95.7743 1.15722 -4070.76 GPRESSURE: 2369 -4444.17 -100.167 -93.4386 -98.5029 -4446.4 -4.11437 -97.3069 1.50547 -4078.43 ENERGY: 2369 2579.6679 3616.0412 5564.8327 9.8309 -90648.9445 2275.1670 0.0000 0.0000 0.0000 -76603.4048 0.0000 -76603.4048 -76603.4048 0.0000 -4313.1840 -4322.9985 329585.6008 -4313.1840 -4322.9985 LINE MINIMIZER REDUCING GRADIENT FROM 6285.07 TO 6.28507 PRESSURE: 2370 -4435.95 -99.4549 -94.3964 -99.4549 -4436.02 2.06471 -94.3964 2.06471 -4069.83 GPRESSURE: 2370 -4445.37 -100.34 -92.4229 -99.0437 -4444.54 -3.07918 -96.4735 2.58566 -4074.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2370 2579.0977 3615.9622 5564.7262 9.8323 -90649.7807 2274.8785 0.0000 0.0000 0.0000 -76605.2839 0.0000 -76605.2839 -76605.2839 0.0000 -4313.9333 -4321.3681 329585.6008 -4313.9333 -4321.3681 PRESSURE: 2371 -4438.52 -99.7892 -93.0619 -99.7892 -4437.26 2.97028 -93.0619 2.97028 -4069.35 GPRESSURE: 2371 -4446.6 -100.597 -91.4546 -99.6769 -4442.51 -2.04301 -95.6871 3.6699 -4070.03 ENERGY: 2371 2579.0495 3616.0375 5564.6306 9.8492 -90650.5716 2274.6347 0.0000 0.0000 0.0000 -76606.3702 0.0000 -76606.3702 -76606.3702 0.0000 -4315.0434 -4319.7094 329585.6008 -4315.0434 -4319.7094 PRESSURE: 2372 -4444.93 -100.434 -90.345 -100.434 -4441.25 4.68088 -90.345 4.68088 -4069.52 GPRESSURE: 2372 -4449.16 -101.069 -89.4768 -100.887 -4438.74 -0.0481874 -94.0588 5.75032 -4061.7 ENERGY: 2372 2580.5197 3616.6508 5564.4727 9.9294 -90652.2101 2274.2839 0.0000 0.0000 0.0000 -76606.3536 0.0000 -76606.3536 -76606.3536 0.0000 -4318.5680 -4316.5340 329585.6008 -4318.5680 -4316.5340 LINE MINIMIZER BRACKET: DX 0.000352337 0.000704673 DU -1.08632 0.0165854 DUDX -4190.45 -2094.51 2104.28 PRESSURE: 2373 -4441.58 -100.131 -91.7093 -100.131 -4439.03 3.84378 -91.7093 3.84378 -4069.23 GPRESSURE: 2373 -4447.95 -100.858 -90.4687 -100.304 -4440.64 -1.03076 -94.8733 4.72378 -4065.89 ENERGY: 2373 2579.5154 3616.2636 5564.5469 9.8811 -90651.4086 2274.4382 0.0000 0.0000 0.0000 -76606.7634 0.0000 -76606.7634 -76606.7634 0.0000 -4316.6116 -4318.1586 329585.6008 -4316.6116 -4318.1586 LINE MINIMIZER BRACKET: DX 0.000348421 0.000356252 DU -0.393167 0.409753 DUDX -2094.51 -19.724 2104.28 PRESSURE: 2374 -4441.91 -100.17 -91.5857 -100.17 -4439.25 3.92879 -91.5857 3.92879 -4069.26 GPRESSURE: 2374 -4448.09 -100.888 -90.3825 -100.372 -4440.47 -0.930996 -94.8055 4.82795 -4065.49 ENERGY: 2374 2579.5918 3616.2952 5564.5390 9.8852 -90651.5056 2274.4206 0.0000 0.0000 0.0000 -76606.7738 0.0000 -76606.7738 -76606.7738 0.0000 -4316.8080 -4318.0150 329585.6008 -4316.8080 -4318.0150 LINE MINIMIZER BRACKET: DX 3.56252e-05 0.000320627 DU -0.0103627 0.420116 DUDX -19.724 192.498 2104.28 PRESSURE: 2375 -4441.85 -100.163 -91.6109 -100.163 -4439.21 3.91103 -91.6109 3.91103 -4069.26 GPRESSURE: 2375 -4448.06 -100.883 -90.4002 -100.359 -4440.51 -0.951573 -94.82 4.80655 -4065.57 ENERGY: 2375 2579.5761 3616.2888 5564.5406 9.8844 -90651.4902 2274.4241 0.0000 0.0000 0.0000 -76606.7762 0.0000 -76606.7762 -76606.7762 0.0000 -4316.7732 -4318.0483 329585.6008 -4316.7732 -4318.0483 LINE MINIMIZER BRACKET: DX 2.85316e-05 7.09357e-06 DU -0.0128524 0.00248966 DUDX -19.724 150.234 192.498 PRESSURE: 2376 -4441.82 -100.161 -91.622 -100.161 -4439.2 3.90385 -91.622 3.90385 -4069.26 GPRESSURE: 2376 -4448.05 -100.882 -90.4078 -100.354 -4440.54 -0.959847 -94.8255 4.7975 -4065.62 ENERGY: 2376 2579.5683 3616.2856 5564.5414 9.8839 -90651.4858 2274.4258 0.0000 0.0000 0.0000 -76606.7807 0.0000 -76606.7807 -76606.7807 0.0000 -4316.7597 -4318.0689 329585.6008 -4316.7597 -4318.0689 LINE MINIMIZER BRACKET: DX 2.49637e-05 3.56788e-06 DU -0.0173109 0.00445855 DUDX -19.724 129.015 150.234 PRESSURE: 2377 -4441.8 -100.155 -91.6325 -100.155 -4439.19 3.89986 -91.6325 3.89986 -4069.26 GPRESSURE: 2377 -4448.05 -100.876 -90.4157 -100.346 -4440.55 -0.964889 -94.8319 4.792 -4065.65 ENERGY: 2377 2579.5629 3616.2833 5564.5419 9.8837 -90651.4832 2274.4271 0.0000 0.0000 0.0000 -76606.7843 0.0000 -76606.7843 -76606.7843 0.0000 -4316.7507 -4318.0838 329585.6008 -4316.7507 -4318.0838 LINE MINIMIZER BRACKET: DX 2.24674e-05 2.49637e-06 DU -0.020903 0.00359213 DUDX -19.724 114.128 129.015 PRESSURE: 2378 -4441.78 -100.157 -91.6394 -100.157 -4439.17 3.8937 -91.6394 3.8937 -4069.26 GPRESSURE: 2378 -4448.04 -100.879 -90.4199 -100.346 -4440.56 -0.972202 -94.8354 4.78452 -4065.68 ENERGY: 2378 2579.5581 3616.2813 5564.5424 9.8834 -90651.4738 2274.4282 0.0000 0.0000 0.0000 -76606.7804 0.0000 -76606.7804 -76606.7804 0.0000 -4316.7345 -4318.0891 329585.6008 -4316.7345 -4318.0891 LINE MINIMIZER BRACKET: DX 2.24674e-06 2.49637e-06 DU -0.00391314 0.00359213 DUDX 100.721 114.128 129.015 PRESSURE: 2379 -4441.8 -100.155 -91.6325 -100.155 -4439.19 3.89986 -91.6325 3.89986 -4069.26 GPRESSURE: 2379 -4448.05 -100.876 -90.4157 -100.346 -4440.55 -0.964892 -94.8319 4.792 -4065.65 ENERGY: 2379 2579.5629 3616.2833 5564.5419 9.8837 -90651.4832 2274.4271 0.0000 0.0000 0.0000 -76606.7843 0.0000 -76606.7843 -76606.7843 0.0000 -4316.7507 -4318.0838 329585.6008 -4316.7507 -4318.0838 LINE MINIMIZER REDUCING GRADIENT FROM 5977.64 TO 5.97764 PRESSURE: 2380 -4446.81 -100.775 -91.105 -100.775 -4445.2 3.02011 -91.105 3.02011 -4073.35 GPRESSURE: 2380 -4448.3 -100.821 -89.9075 -100.634 -4441.89 -1.19576 -94.4708 4.37224 -4067.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2380 2580.3188 3616.3358 5564.4244 9.8788 -90653.6580 2274.1704 0.0000 0.0000 0.0000 -76608.5298 0.0000 -76608.5298 -76608.5298 0.0000 -4321.7842 -4319.3395 329585.6008 -4321.7842 -4319.3395 PRESSURE: 2381 -4452.27 -101.452 -90.5273 -101.452 -4451.65 2.11603 -90.5273 2.11603 -4077.84 GPRESSURE: 2381 -4448.64 -100.814 -89.3544 -100.964 -4443.3 -1.44683 -94.0658 3.93311 -4070.04 ENERGY: 2381 2581.5120 3616.5435 5564.3192 9.8827 -90655.8738 2273.9563 0.0000 0.0000 0.0000 -76609.6599 0.0000 -76609.6599 -76609.6599 0.0000 -4327.2556 -4320.6614 329585.6008 -4327.2556 -4320.6614 PRESSURE: 2382 -4464.28 -102.924 -89.4763 -102.924 -4465.82 0.391893 -89.4763 0.391893 -4087.98 GPRESSURE: 2382 -4449.28 -100.88 -88.3846 -101.712 -4446.18 -1.85285 -93.3782 3.14741 -4074.56 ENERGY: 2382 2585.2116 3617.4251 5564.1459 9.9168 -90660.2995 2273.6581 0.0000 0.0000 0.0000 -76609.9420 0.0000 -76609.9420 -76609.9420 0.0000 -4339.3597 -4323.3382 329585.6008 -4339.3597 -4323.3382 PRESSURE: 2383 -4493.23 -106.239 -87.1622 -106.239 -4499.48 -3.19772 -87.1622 -3.19772 -4113.36 GPRESSURE: 2383 -4451.02 -101.231 -86.3152 -103.432 -4452.55 -2.73257 -91.8081 1.48043 -4084.34 ENERGY: 2383 2597.8775 3621.0526 5563.9478 10.0893 -90669.5528 2273.5998 0.0000 0.0000 0.0000 -76602.9858 0.0000 -76602.9858 -76602.9858 0.0000 -4368.6891 -4329.3027 329585.6008 -4368.6891 -4329.3027 LINE MINIMIZER BRACKET: DX 0.000710596 0.00142119 DU -0.282039 6.95612 DUDX -2337.77 1310.79 8646.44 PRESSURE: 2384 -4459.51 -102.346 -89.8747 -102.346 -4460.19 1.05684 -89.8747 1.05684 -4083.92 GPRESSURE: 2384 -4449.05 -100.849 -88.7494 -101.418 -4445.07 -1.69494 -93.6342 3.45121 -4072.83 ENERGY: 2384 2583.5846 3617.0133 5564.2066 9.8996 -90658.6088 2273.7519 0.0000 0.0000 0.0000 -76610.1529 0.0000 -76610.1529 -76610.1529 0.0000 -4334.5397 -4322.3152 329585.6008 -4334.5397 -4322.3152 LINE MINIMIZER BRACKET: DX 0.000437877 0.000272719 DU -0.492961 0.210923 DUDX -2337.77 -90.5245 1310.79 PRESSURE: 2385 -4459.98 -102.399 -89.8381 -102.399 -4460.75 0.990341 -89.8381 0.990341 -4084.32 GPRESSURE: 2385 -4449.07 -100.848 -88.7159 -101.442 -4445.18 -1.71104 -93.6125 3.42081 -4073 ENERGY: 2385 2583.7357 3617.0503 5564.2002 9.9011 -90658.7792 2273.7413 0.0000 0.0000 0.0000 -76610.1506 0.0000 -76610.1506 -76610.1506 0.0000 -4335.0131 -4322.4185 329585.6008 -4335.0131 -4322.4185 LINE MINIMIZER BRACKET: DX 0.000437877 2.72719e-05 DU -0.492961 0.00225553 DUDX -2337.77 -90.5245 49.4961 PRESSURE: 2386 -4459.63 -102.354 -89.8665 -102.354 -4460.34 1.03809 -89.8665 1.03809 -4084.02 GPRESSURE: 2386 -4449.06 -100.843 -88.7421 -101.419 -4445.1 -1.70073 -93.6299 3.44131 -4072.87 ENERGY: 2386 2583.6238 3617.0229 5564.2049 9.9000 -90658.6534 2273.7491 0.0000 0.0000 0.0000 -76610.1527 0.0000 -76610.1527 -76610.1527 0.0000 -4334.6632 -4322.3422 329585.6008 -4334.6632 -4322.3422 LINE MINIMIZER BRACKET: DX 0.000437877 7.12573e-06 DU -0.492961 0.000137423 DUDX -2337.77 -90.5245 -53.9321 PRESSURE: 2387 -4459.51 -102.346 -89.8747 -102.346 -4460.19 1.05684 -89.8747 1.05684 -4083.92 GPRESSURE: 2387 -4449.05 -100.849 -88.7494 -101.418 -4445.07 -1.69496 -93.6342 3.45122 -4072.83 ENERGY: 2387 2583.5846 3617.0133 5564.2066 9.8996 -90658.6088 2273.7519 0.0000 0.0000 0.0000 -76610.1529 0.0000 -76610.1529 -76610.1529 0.0000 -4334.5397 -4322.3152 329585.6008 -4334.5397 -4322.3152 LINE MINIMIZER REDUCING GRADIENT FROM 4799.73 TO 4.79973 PRESSURE: 2388 -4462.32 -101.016 -87.9509 -101.016 -4461.88 3.52211 -87.9509 3.52211 -4090.51 GPRESSURE: 2388 -4453.15 -99.566 -85.9951 -101.06 -4450.03 0.82777 -91.5504 5.36885 -4083.31 ENERGY: 2388 2582.6104 3616.9904 5564.0784 9.8428 -90659.8430 2273.6671 0.0000 0.0000 0.0000 -76612.6538 0.0000 -76612.6538 -76612.6538 0.0000 -4338.2394 -4328.8290 329585.6008 -4338.2394 -4328.8290 PRESSURE: 2389 -4466.42 -99.7855 -85.8646 -99.7855 -4465.04 5.91673 -85.8646 5.91673 -4098.39 GPRESSURE: 2389 -4457.37 -98.3489 -83.1054 -100.772 -4455.26 3.30183 -89.3107 7.21574 -4093.97 ENERGY: 2389 2583.5498 3617.5114 5563.9844 9.8375 -90661.1287 2273.7089 0.0000 0.0000 0.0000 -76612.5367 0.0000 -76612.5367 -76612.5367 0.0000 -4343.2832 -4335.5332 329585.6008 -4343.2832 -4335.5332 LINE MINIMIZER BRACKET: DX 0.0007898 0.0007898 DU -2.50087 0.117066 DUDX -4799.73 -1461.06 1881.63 PRESSURE: 2390 -4463.98 -100.457 -86.9906 -100.457 -4463.12 4.64173 -86.9906 4.64173 -4093.97 GPRESSURE: 2390 -4455 -99.0191 -84.6633 -100.933 -4452.36 1.98139 -90.5176 6.23776 -4088.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2390 2582.7996 3617.1595 5564.0315 9.8340 -90660.4149 2273.6702 0.0000 0.0000 0.0000 -76612.9200 0.0000 -76612.9200 -76612.9200 0.0000 -4340.3562 -4331.8437 329585.6008 -4340.3562 -4331.8437 LINE MINIMIZER BRACKET: DX 0.000358528 0.000431272 DU -0.266207 0.383273 DUDX -1461.06 55.797 1881.63 PRESSURE: 2391 -4463.8 -100.523 -87.0986 -100.523 -4462.98 4.52581 -87.0986 4.52581 -4093.6 GPRESSURE: 2391 -4454.82 -99.0838 -84.8085 -100.955 -4452.13 1.86209 -90.6319 6.14668 -4087.67 ENERGY: 2391 2582.7630 3617.1375 5564.0359 9.8344 -90660.3554 2273.6688 0.0000 0.0000 0.0000 -76612.9158 0.0000 -76612.9158 -76612.9158 0.0000 -4340.1300 -4331.5382 329585.6008 -4340.1300 -4331.5382 LINE MINIMIZER BRACKET: DX 3.58528e-05 0.000431272 DU -0.0041507 0.383273 DUDX -95.8704 55.797 1881.63 PRESSURE: 2392 -4463.95 -100.468 -87.0122 -100.468 -4463.1 4.62608 -87.0122 4.62608 -4093.91 GPRESSURE: 2392 -4454.97 -99.0299 -84.6909 -100.937 -4452.33 1.96523 -90.5402 6.22653 -4088.08 ENERGY: 2392 2582.7934 3617.1558 5564.0322 9.8341 -90660.4052 2273.6700 0.0000 0.0000 0.0000 -76612.9196 0.0000 -76612.9196 -76612.9196 0.0000 -4340.3192 -4331.7938 329585.6008 -4340.3192 -4331.7938 LINE MINIMIZER BRACKET: DX 5.83001e-06 0.000431272 DU -0.000348185 0.383273 DUDX 31.124 55.797 1881.63 PRESSURE: 2393 -4463.98 -100.457 -86.9906 -100.457 -4463.12 4.64173 -86.9906 4.64173 -4093.97 GPRESSURE: 2393 -4455 -99.0191 -84.6633 -100.933 -4452.36 1.98139 -90.5176 6.23776 -4088.17 ENERGY: 2393 2582.7996 3617.1595 5564.0315 9.8340 -90660.4149 2273.6702 0.0000 0.0000 0.0000 -76612.9200 0.0000 -76612.9200 -76612.9200 0.0000 -4340.3562 -4331.8437 329585.6008 -4340.3562 -4331.8437 LINE MINIMIZER REDUCING GRADIENT FROM 5885.1 TO 5.8851 PRESSURE: 2394 -4461.46 -100.918 -86.8051 -100.918 -4463.08 3.56825 -86.8051 3.56825 -4085.92 GPRESSURE: 2394 -4456.14 -99.7461 -84.181 -102.204 -4455.95 0.890583 -89.946 4.77742 -4083.64 ENERGY: 2394 2581.5112 3616.8865 5563.9599 9.8181 -90660.1639 2273.3551 0.0000 0.0000 0.0000 -76614.6331 0.0000 -76614.6331 -76614.6331 0.0000 -4336.8193 -4331.9094 329585.6008 -4336.8193 -4331.9094 PRESSURE: 2395 -4459.14 -101.404 -86.6471 -101.404 -4463.44 2.51482 -86.6471 2.51482 -4078.35 GPRESSURE: 2395 -4457.14 -100.498 -83.7223 -103.499 -4459.56 -0.171937 -89.4027 3.34451 -4079.27 ENERGY: 2395 2580.6976 3616.7707 5563.8974 9.8180 -90659.8964 2273.0759 0.0000 0.0000 0.0000 -76615.6368 0.0000 -76615.6368 -76615.6368 0.0000 -4333.6439 -4331.9901 329585.6008 -4333.6439 -4331.9901 PRESSURE: 2396 -4455.88 -102.445 -86.4407 -102.445 -4465.21 0.353503 -86.4407 0.353503 -4064.2 GPRESSURE: 2396 -4459.46 -102.06 -82.9328 -106.136 -4466.75 -2.33374 -88.4252 0.427011 -4070.51 ENERGY: 2396 2580.4948 3617.0104 5563.7999 9.8653 -90659.3582 2272.6272 0.0000 0.0000 0.0000 -76615.5606 0.0000 -76615.5606 -76615.5606 0.0000 -4328.4306 -4332.2383 329585.6008 -4328.4306 -4332.2383 LINE MINIMIZER BRACKET: DX 0.000344173 0.000688347 DU -1.00365 0.0761506 DUDX -3902.21 -1918.96 2051.03 PRESSURE: 2397 -4457.42 -101.874 -86.5942 -101.874 -4464.05 1.53359 -86.5942 1.53359 -4071.53 GPRESSURE: 2397 -4458.22 -101.215 -83.3931 -104.727 -4462.93 -1.15853 -88.9855 2.00443 -4075.16 ENERGY: 2397 2580.3650 3616.8057 5563.8467 9.8325 -90659.6513 2272.8454 0.0000 0.0000 0.0000 -76615.9559 0.0000 -76615.9559 -76615.9559 0.0000 -4331.0008 -4332.1036 329585.6008 -4331.0008 -4332.1036 LINE MINIMIZER BRACKET: DX 0.000325413 0.000362934 DU -0.3191 0.39525 DUDX -1918.96 -42.7421 2051.03 PRESSURE: 2398 -4457.25 -101.913 -86.5729 -101.913 -4464.16 1.41767 -86.5729 1.41767 -4070.78 GPRESSURE: 2398 -4458.35 -101.281 -83.3413 -104.849 -4463.32 -1.27382 -88.9239 1.84985 -4074.69 ENERGY: 2398 2580.3542 3616.8183 5563.8416 9.8350 -90659.6249 2272.8217 0.0000 0.0000 0.0000 -76615.9540 0.0000 -76615.9540 -76615.9540 0.0000 -4330.7282 -4332.1188 329585.6008 -4330.7282 -4332.1188 LINE MINIMIZER BRACKET: DX 0.000325413 3.62934e-05 DU -0.3191 0.0018648 DUDX -1918.96 -42.7421 166.664 PRESSURE: 2399 -4457.37 -101.883 -86.5806 -101.883 -4464.07 1.50636 -86.5806 1.50636 -4071.34 GPRESSURE: 2399 -4458.24 -101.231 -83.3723 -104.755 -4463.01 -1.18512 -88.9624 1.96813 -4075.04 ENERGY: 2399 2580.3621 3616.8084 5563.8456 9.8331 -90659.6371 2272.8400 0.0000 0.0000 0.0000 -76615.9480 0.0000 -76615.9480 -76615.9480 0.0000 -4330.9290 -4332.0974 329585.6008 -4330.9290 -4332.0974 LINE MINIMIZER BRACKET: DX 0.000325413 8.24052e-06 DU -0.3191 0.00789172 DUDX -1918.96 -42.7421 4.80141 LINE MINIMIZER REDUCING GRADIENT FROM 5509.64 TO 5.50964 PRESSURE: 2400 -4457.1 -100.835 -86.5604 -100.835 -4462.29 0.582693 -86.5604 0.582693 -4071.48 GPRESSURE: 2400 -4457.99 -100.602 -83.6921 -104.195 -4460.69 -1.5546 -88.7028 1.49542 -4075.29 TIMING: 2400 CPU: 24.1897, 0.00958134/step Wall: 24.1897, 0.00958134/step, 0.00425837 hours remaining, 3634.230469 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 2579.9067 3616.7982 5563.7693 9.8462 -90660.3700 2272.4275 0.0000 0.0000 0.0000 -76617.6222 0.0000 -76617.6222 -76617.6222 0.0000 -4330.2913 -4331.3250 329585.6008 -4330.2913 -4331.3250 PRESSURE: 2401 -4457.09 -99.845 -86.5807 -99.845 -4460.82 -0.370754 -86.5807 -0.370754 -4071.99 GPRESSURE: 2401 -4457.65 -100.018 -84.053 -103.683 -4458.33 -1.95404 -88.4789 1.00328 -4075.61 ENERGY: 2401 2579.8137 3616.9244 5563.7004 9.8653 -90661.0773 2272.0485 0.0000 0.0000 0.0000 -76618.7249 0.0000 -76618.7249 -76618.7249 0.0000 -4329.9671 -4330.5288 329585.6008 -4329.9671 -4330.5288 PRESSURE: 2402 -4458.18 -97.9219 -86.6102 -97.9219 -4459.12 -2.24019 -86.6102 -2.24019 -4074.05 GPRESSURE: 2402 -4457.07 -98.8818 -84.755 -102.679 -4453.79 -2.70518 -88.0045 0.0608562 -4076.31 ENERGY: 2402 2580.7168 3617.5863 5563.5850 9.9212 -90662.5793 2271.3933 0.0000 0.0000 0.0000 -76619.3768 0.0000 -76619.3768 -76619.3768 0.0000 -4330.4508 -4329.0583 329585.6008 -4330.4508 -4329.0583 PRESSURE: 2403 -4464.58 -94.2779 -86.5209 -94.2779 -4460.19 -5.99863 -86.5209 -5.99863 -4082.56 GPRESSURE: 2403 -4456.12 -96.7177 -85.9951 -100.795 -4444.92 -4.16518 -86.844 -1.81309 -4078.29 ENERGY: 2403 2586.8953 3620.5490 5563.4430 10.1050 -90665.7991 2270.5075 0.0000 0.0000 0.0000 -76614.2994 0.0000 -76614.2994 -76614.2994 0.0000 -4335.7765 -4326.4428 329585.6008 -4335.7765 -4326.4428 LINE MINIMIZER BRACKET: DX 0.00070971 0.00141942 DU -0.651878 5.07737 DUDX -2494.8 529.614 6621.43 PRESSURE: 2404 -4457.91 -98.2751 -86.6219 -98.2751 -4459.34 -1.87196 -86.6219 -1.87196 -4073.58 GPRESSURE: 2404 -4457.21 -99.0933 -84.6457 -102.868 -4454.63 -2.543 -88.1075 0.257405 -4076.18 ENERGY: 2404 2580.4431 3617.4245 5563.6039 9.9092 -90662.3188 2271.5027 0.0000 0.0000 0.0000 -76619.4354 0.0000 -76619.4354 -76619.4354 0.0000 -4330.2765 -4329.3413 329585.6008 -4330.2765 -4329.3413 LINE MINIMIZER BRACKET: DX 0.000579931 0.000129779 DU -0.710532 0.0586539 DUDX -2494.8 -24.3667 529.614 PRESSURE: 2405 -4457.94 -98.2382 -86.6188 -98.2382 -4459.32 -1.9107 -86.6188 -1.9107 -4073.63 GPRESSURE: 2405 -4457.2 -99.0708 -84.6546 -102.848 -4454.55 -2.56111 -88.0951 0.236154 -4076.2 ENERGY: 2405 2580.4682 3617.4398 5563.6019 9.9103 -90662.3494 2271.4916 0.0000 0.0000 0.0000 -76619.4374 0.0000 -76619.4374 -76619.4374 0.0000 -4330.2972 -4329.3187 329585.6008 -4330.2972 -4329.3187 LINE MINIMIZER BRACKET: DX 1.29779e-05 0.000116801 DU -0.00199963 0.0606536 DUDX -24.3667 31.0364 529.614 PRESSURE: 2406 -4457.93 -98.2402 -86.6191 -98.2402 -4459.33 -1.90879 -86.6191 -1.90879 -4073.63 GPRESSURE: 2406 -4457.2 -99.0714 -84.6536 -102.848 -4454.56 -2.56121 -88.0966 0.236279 -4076.2 ENERGY: 2406 2580.4657 3617.4383 5563.6021 9.9102 -90662.3476 2271.4927 0.0000 0.0000 0.0000 -76619.4386 0.0000 -76619.4386 -76619.4386 0.0000 -4330.2967 -4329.3226 329585.6008 -4330.2967 -4329.3226 LINE MINIMIZER BRACKET: DX 1.16801e-05 1.29779e-06 DU -0.00314724 0.00114761 DUDX -24.3667 25.4901 31.0364 PRESSURE: 2407 -4457.93 -98.2454 -86.6194 -98.2454 -4459.33 -1.90717 -86.6194 -1.90717 -4073.62 GPRESSURE: 2407 -4457.2 -99.075 -84.6527 -102.852 -4454.57 -2.56143 -88.0977 0.236443 -4076.2 ENERGY: 2407 2580.4634 3617.4369 5563.6023 9.9101 -90662.3453 2271.4937 0.0000 0.0000 0.0000 -76619.4389 0.0000 -76619.4389 -76619.4389 0.0000 -4330.2953 -4329.3252 329585.6008 -4330.2953 -4329.3252 LINE MINIMIZER BRACKET: DX 1.05121e-05 1.16801e-06 DU -0.00346505 0.000317807 DUDX -24.3667 20.5229 25.4901 PRESSURE: 2408 -4457.93 -98.248 -86.6182 -98.248 -4459.33 -1.90498 -86.6182 -1.90498 -4073.62 GPRESSURE: 2408 -4457.2 -99.0765 -84.6506 -102.854 -4454.58 -2.5609 -88.0974 0.237282 -4076.2 ENERGY: 2408 2580.4614 3617.4357 5563.6024 9.9100 -90662.3431 2271.4946 0.0000 0.0000 0.0000 -76619.4390 0.0000 -76619.4390 -76619.4390 0.0000 -4330.2940 -4329.3273 329585.6008 -4330.2940 -4329.3273 LINE MINIMIZER BRACKET: DX 9.46086e-06 1.05121e-06 DU -0.00357156 0.000106503 DUDX -24.3667 16.0388 20.5229 PRESSURE: 2409 -4457.93 -98.2514 -86.6185 -98.2514 -4459.33 -1.90181 -86.6185 -1.90181 -4073.62 GPRESSURE: 2409 -4457.2 -99.0789 -84.65 -102.856 -4454.58 -2.55922 -88.0984 0.239213 -4076.2 ENERGY: 2409 2580.4595 3617.4345 5563.6026 9.9099 -90662.3407 2271.4954 0.0000 0.0000 0.0000 -76619.4387 0.0000 -76619.4387 -76619.4387 0.0000 -4330.2922 -4329.3288 329585.6008 -4330.2922 -4329.3288 LINE MINIMIZER BRACKET: DX 9.46086e-07 1.05121e-06 DU -0.000289451 0.000106503 DUDX 11.9999 16.0388 20.5229 PRESSURE: 2410 -4457.93 -98.248 -86.6182 -98.248 -4459.33 -1.90498 -86.6182 -1.90498 -4073.62 GPRESSURE: 2410 -4457.2 -99.0765 -84.6506 -102.854 -4454.58 -2.56092 -88.0974 0.23729 -4076.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2410 2580.4614 3617.4357 5563.6024 9.9100 -90662.3431 2271.4946 0.0000 0.0000 0.0000 -76619.4390 0.0000 -76619.4390 -76619.4390 0.0000 -4330.2940 -4329.3273 329585.6008 -4330.2940 -4329.3273 LINE MINIMIZER REDUCING GRADIENT FROM 4928.26 TO 4.92826 PRESSURE: 2411 -4461.99 -97.0088 -84.0346 -97.0088 -4464.04 0.73957 -84.0346 0.73957 -4080.7 GPRESSURE: 2411 -4456.99 -97.4991 -83.2544 -101.978 -4455.67 0.832298 -85.6149 3.54099 -4081.47 ENERGY: 2411 2581.5885 3617.6474 5563.4564 9.9080 -90666.0143 2271.3155 0.0000 0.0000 0.0000 -76622.0984 0.0000 -76622.0984 -76622.0984 0.0000 -4335.5754 -4331.3752 329585.6008 -4335.5754 -4331.3752 PRESSURE: 2412 -4467.26 -95.7742 -81.3554 -95.7742 -4470.07 3.42405 -81.3554 3.42405 -4089.16 GPRESSURE: 2412 -4456.8 -95.9111 -81.7672 -101.089 -4456.84 4.28641 -83.0248 6.89231 -4086.99 ENERGY: 2412 2583.9368 3618.3288 5563.3533 9.9518 -90669.7585 2271.2537 0.0000 0.0000 0.0000 -76622.9340 0.0000 -76622.9340 -76622.9340 0.0000 -4342.1641 -4333.5447 329585.6008 -4342.1641 -4333.5447 PRESSURE: 2413 -4481.48 -93.4484 -76.2357 -93.4484 -4486.21 8.52999 -76.2357 8.52999 -4109.67 GPRESSURE: 2413 -4456.56 -92.845 -79.0289 -99.3969 -4459.47 10.9973 -78.0326 13.3922 -4098.31 ENERGY: 2413 2592.3121 3621.1003 5563.2738 10.1790 -90677.3552 2271.4971 0.0000 0.0000 0.0000 -76618.9929 0.0000 -76618.9929 -76618.9929 0.0000 -4359.1184 -4338.1122 329585.6008 -4359.1184 -4338.1122 LINE MINIMIZER BRACKET: DX 0.000735849 0.0014717 DU -0.835575 3.94117 DUDX -2413.71 109.22 5189.78 PRESSURE: 2414 -4466.64 -95.8818 -81.642 -95.8818 -4469.4 3.15578 -81.642 3.15578 -4088.22 GPRESSURE: 2414 -4456.78 -96.0541 -81.9339 -101.165 -4456.71 3.9385 -83.3035 6.55599 -4086.4 ENERGY: 2414 2583.6470 3618.2395 5563.3617 9.9453 -90669.3605 2271.2545 0.0000 0.0000 0.0000 -76622.9125 0.0000 -76622.9125 -76622.9125 0.0000 -4341.4227 -4333.2982 329585.6008 -4341.4227 -4333.2982 LINE MINIMIZER BRACKET: DX 7.35849e-05 0.0014717 DU -0.0215595 3.94117 DUDX -143.462 109.22 5189.78 PRESSURE: 2415 -4467.18 -95.792 -81.3969 -95.792 -4470 3.38076 -81.3969 3.38076 -4089.04 GPRESSURE: 2415 -4456.8 -95.9331 -81.7924 -101.103 -4456.84 4.23214 -83.0655 6.83945 -4086.92 ENERGY: 2415 2583.8968 3618.3164 5563.3544 9.9509 -90669.7121 2271.2537 0.0000 0.0000 0.0000 -76622.9399 0.0000 -76622.9399 -76622.9399 0.0000 -4342.0716 -4333.5198 329585.6008 -4342.0716 -4333.5198 LINE MINIMIZER BRACKET: DX 6.35939e-05 9.99105e-06 DU -0.0274005 0.00584101 DUDX -143.462 74.8997 109.22 PRESSURE: 2416 -4467.13 -95.8039 -81.4146 -95.8039 -4469.94 3.35687 -81.4146 3.35687 -4088.96 GPRESSURE: 2416 -4456.8 -95.9485 -81.8 -101.111 -4456.83 4.20165 -83.0831 6.8101 -4086.87 ENERGY: 2416 2583.8714 3618.3086 5563.3552 9.9503 -90669.6799 2271.2538 0.0000 0.0000 0.0000 -76622.9407 0.0000 -76622.9407 -76622.9407 0.0000 -4342.0098 -4333.5010 329585.6008 -4342.0098 -4333.5010 LINE MINIMIZER BRACKET: DX 5.72345e-05 6.35939e-06 DU -0.0282222 0.000821717 DUDX -143.462 53.0622 74.8997 PRESSURE: 2417 -4467.08 -95.8114 -81.4321 -95.8114 -4469.89 3.33605 -81.4321 3.33605 -4088.89 GPRESSURE: 2417 -4456.8 -95.9588 -81.8079 -101.117 -4456.82 4.17449 -83.1 6.78426 -4086.83 ENERGY: 2417 2583.8486 3618.3015 5563.3558 9.9498 -90669.6490 2271.2538 0.0000 0.0000 0.0000 -76622.9394 0.0000 -76622.9394 -76622.9394 0.0000 -4341.9519 -4333.4819 329585.6008 -4341.9519 -4333.4819 LINE MINIMIZER BRACKET: DX 5.72345e-06 6.35939e-06 DU -0.00125567 0.000821717 DUDX 33.3961 53.0622 74.8997 PRESSURE: 2418 -4467.13 -95.8038 -81.4146 -95.8038 -4469.94 3.35687 -81.4146 3.35687 -4088.96 GPRESSURE: 2418 -4456.8 -95.9485 -81.8 -101.111 -4456.83 4.20166 -83.0831 6.8101 -4086.87 ENERGY: 2418 2583.8714 3618.3086 5563.3552 9.9503 -90669.6798 2271.2538 0.0000 0.0000 0.0000 -76622.9406 0.0000 -76622.9406 -76622.9406 0.0000 -4342.0098 -4333.5010 329585.6008 -4342.0098 -4333.5010 LINE MINIMIZER REDUCING GRADIENT FROM 5673.24 TO 5.67324 PRESSURE: 2419 -4463.99 -99.0374 -86.0704 -99.0374 -4464.23 3.96439 -86.0704 3.96439 -4081.36 GPRESSURE: 2419 -4457.34 -98.2646 -85.2545 -104.178 -4455.23 4.39739 -85.0247 5.3196 -4079.36 ENERGY: 2419 2583.0665 3618.3474 5563.2763 9.9021 -90670.3306 2270.2150 0.0000 0.0000 0.0000 -76625.5234 0.0000 -76625.5234 -76625.5234 0.0000 -4336.5265 -4330.6423 329585.6008 -4336.5265 -4330.6423 PRESSURE: 2420 -4462.49 -102.303 -90.6444 -102.303 -4460.13 4.48789 -90.6444 4.48789 -4075.4 GPRESSURE: 2420 -4458.18 -100.596 -88.6295 -107.261 -4453.82 4.5308 -86.8674 3.75854 -4072.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2420 2583.8936 3618.8752 5563.2263 9.8812 -90671.1692 2269.3097 0.0000 0.0000 0.0000 -76625.9833 0.0000 -76625.9833 -76625.9833 0.0000 -4332.6769 -4328.0821 329585.6008 -4332.6769 -4328.0821 PRESSURE: 2421 -4463.82 -108.968 -99.8733 -108.968 -4456.23 5.29172 -99.8733 5.29172 -4067.51 GPRESSURE: 2421 -4460.15 -105.369 -95.4837 -113.529 -4451.03 4.64983 -90.6126 0.424321 -4058.32 ENERGY: 2421 2590.4486 3621.3979 5563.2142 9.9206 -90672.8329 2267.9187 0.0000 0.0000 0.0000 -76619.9329 0.0000 -76619.9329 -76619.9329 0.0000 -4329.1865 -4323.1683 329585.6008 -4329.1865 -4323.1683 LINE MINIMIZER BRACKET: DX 0.00067188 0.00134376 DU -0.459882 6.0503 DUDX -2310.93 1058.87 7834.11 PRESSURE: 2422 -4462.82 -101.332 -89.3238 -101.332 -4461.29 4.34066 -89.3238 4.34066 -4077.07 GPRESSURE: 2422 -4457.94 -99.9123 -87.6721 -106.345 -4454.32 4.49812 -86.3788 4.24069 -4074.39 ENERGY: 2422 2583.4699 3618.6632 5563.2384 9.8846 -90670.9397 2269.5702 0.0000 0.0000 0.0000 -76626.1133 0.0000 -76626.1133 -76626.1133 0.0000 -4333.7262 -4328.8815 329585.6008 -4333.7262 -4328.8815 LINE MINIMIZER BRACKET: DX 0.000467837 0.000204043 DU -0.58993 0.130048 DUDX -2310.93 34.4548 1058.87 PRESSURE: 2423 -4462.91 -101.097 -88.9831 -101.097 -4461.56 4.31617 -88.9831 4.31617 -4077.46 GPRESSURE: 2423 -4457.88 -99.7429 -87.4156 -106.122 -4454.42 4.50132 -86.2271 4.36175 -4074.88 ENERGY: 2423 2583.3939 3618.6210 5563.2416 9.8858 -90670.8810 2269.6317 0.0000 0.0000 0.0000 -76626.1070 0.0000 -76626.1070 -76626.1070 0.0000 -4333.9780 -4329.0579 329585.6008 -4333.9780 -4329.0579 LINE MINIMIZER BRACKET: DX 4.67837e-05 0.000204043 DU -0.00634454 0.130048 DUDX -200.261 34.4548 1058.87 PRESSURE: 2424 -4462.83 -101.308 -89.2929 -101.308 -4461.32 4.33233 -89.2929 4.33233 -4077.11 GPRESSURE: 2424 -4457.93 -99.8946 -87.6493 -106.322 -4454.33 4.49269 -86.3669 4.24724 -4074.44 ENERGY: 2424 2583.4618 3618.6588 5563.2387 9.8848 -90670.9356 2269.5764 0.0000 0.0000 0.0000 -76626.1150 0.0000 -76626.1150 -76626.1150 0.0000 -4333.7535 -4328.9014 329585.6008 -4333.7535 -4328.9014 LINE MINIMIZER BRACKET: DX 4.20446e-05 4.73901e-06 DU -0.008069 0.00172445 DUDX -200.261 10.6814 34.4548 PRESSURE: 2425 -4462.84 -101.287 -89.2642 -101.287 -4461.34 4.33069 -89.2642 4.33069 -4077.15 GPRESSURE: 2425 -4457.93 -99.8803 -87.6281 -106.303 -4454.34 4.49351 -86.3548 4.25855 -4074.49 ENERGY: 2425 2583.4547 3618.6550 5563.2390 9.8849 -90670.9305 2269.5819 0.0000 0.0000 0.0000 -76626.1150 0.0000 -76626.1150 -76626.1150 0.0000 -4333.7762 -4328.9176 329585.6008 -4333.7762 -4328.9176 LINE MINIMIZER BRACKET: DX 4.20446e-06 4.73901e-06 DU -3.81776e-05 0.00172445 DUDX -10.3994 10.6814 34.4548 PRESSURE: 2426 -4462.83 -101.302 -89.2852 -101.302 -4461.32 4.33141 -89.2852 4.33141 -4077.12 GPRESSURE: 2426 -4457.93 -99.8905 -87.6436 -106.317 -4454.33 4.4924 -86.3637 4.24988 -4074.46 ENERGY: 2426 2583.4599 3618.6578 5563.2388 9.8848 -90670.9340 2269.5779 0.0000 0.0000 0.0000 -76626.1149 0.0000 -76626.1149 -76626.1149 0.0000 -4333.7595 -4328.9057 329585.6008 -4333.7595 -4328.9057 LINE MINIMIZER BRACKET: DX 1.13628e-06 4.73901e-06 DU -0.000169031 0.00172445 DUDX 4.97979 10.6814 34.4548 PRESSURE: 2427 -4462.83 -101.308 -89.2929 -101.308 -4461.32 4.33233 -89.2929 4.33233 -4077.11 GPRESSURE: 2427 -4457.93 -99.8946 -87.6493 -106.322 -4454.33 4.49268 -86.3669 4.24723 -4074.44 ENERGY: 2427 2583.4618 3618.6588 5563.2387 9.8848 -90670.9356 2269.5764 0.0000 0.0000 0.0000 -76626.1150 0.0000 -76626.1150 -76626.1150 0.0000 -4333.7535 -4328.9014 329585.6008 -4333.7535 -4328.9014 LINE MINIMIZER REDUCING GRADIENT FROM 6480.52 TO 6.48052 PRESSURE: 2428 -4454.75 -98.1913 -89.5746 -98.1913 -4451.37 3.23598 -89.5746 3.23598 -4080.74 GPRESSURE: 2428 -4457.79 -96.3859 -87.2966 -102.183 -4452.12 1.71869 -85.2162 0.60831 -4080.1 ENERGY: 2428 2580.8144 3618.2033 5563.1962 9.7893 -90669.8857 2269.0619 0.0000 0.0000 0.0000 -76628.8206 0.0000 -76628.8206 -76628.8206 0.0000 -4328.9520 -4330.0021 329585.6008 -4328.9520 -4330.0021 PRESSURE: 2429 -4448.31 -95.2258 -89.8375 -95.2258 -4443.3 2.09139 -89.8375 2.09139 -4086.1 GPRESSURE: 2429 -4457.78 -93.0232 -86.9323 -98.1619 -4450.14 -1.07265 -84.0445 -3.05949 -4086.09 ENERGY: 2429 2580.0473 3618.3082 5563.1816 9.7202 -90668.9610 2268.7012 0.0000 0.0000 0.0000 -76629.0025 0.0000 -76629.0025 -76629.0025 0.0000 -4325.9025 -4331.3361 329585.6008 -4325.9025 -4331.3361 PRESSURE: 2430 -4440.51 -89.2114 -90.404 -89.2114 -4432.49 -0.416979 -90.404 -0.416979 -4101.7 GPRESSURE: 2430 -4458.29 -86.1848 -86.2917 -90.0191 -4446.56 -6.7395 -81.713 -10.5062 -4098.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2430 2584.1740 3620.2011 5563.2379 9.6623 -90667.3662 2268.4661 0.0000 0.0000 0.0000 -76621.6247 0.0000 -76621.6247 -76621.6247 0.0000 -4324.9022 -4334.5346 329585.6008 -4324.9022 -4334.5346 LINE MINIMIZER BRACKET: DX 0.000626729 0.00125346 DU -0.181888 7.37783 DUDX -2350.12 1796.35 10165 PRESSURE: 2431 -4450.84 -96.487 -89.7574 -96.487 -4446.52 2.55826 -89.7574 2.55826 -4083.57 GPRESSURE: 2431 -4457.73 -94.4579 -87.1201 -99.8789 -4450.94 0.0992992 -84.5826 -1.50748 -4083.46 ENERGY: 2431 2580.1468 3618.1943 5563.1844 9.7467 -90669.3242 2268.8373 0.0000 0.0000 0.0000 -76629.2147 0.0000 -76629.2147 -76629.2147 0.0000 -4326.9778 -4330.7123 329585.6008 -4326.9778 -4330.7123 LINE MINIMIZER BRACKET: DX 0.00035695 0.000269779 DU -0.394121 0.212233 DUDX -2350.12 8.91062 1796.35 PRESSURE: 2432 -4451.19 -96.6668 -89.7453 -96.6668 -4447 2.62861 -89.7453 2.62861 -4083.25 GPRESSURE: 2432 -4457.72 -94.6606 -87.1422 -100.12 -4451.07 0.263583 -84.6518 -1.29252 -4083.11 ENERGY: 2432 2580.1861 3618.1870 5563.1852 9.7506 -90669.3750 2268.8574 0.0000 0.0000 0.0000 -76629.2086 0.0000 -76629.2086 -76629.2086 0.0000 -4327.1454 -4330.6326 329585.6008 -4327.1454 -4330.6326 LINE MINIMIZER BRACKET: DX 3.5695e-05 0.000269779 DU -0.00611229 0.212233 DUDX -227.192 8.91062 1796.35 PRESSURE: 2433 -4450.88 -96.5057 -89.7553 -96.5057 -4446.57 2.56909 -89.7553 2.56909 -4083.54 GPRESSURE: 2433 -4457.73 -94.4786 -87.1214 -99.9038 -4450.96 0.119319 -84.5884 -1.48232 -4083.43 ENERGY: 2433 2580.1504 3618.1935 5563.1845 9.7471 -90669.3312 2268.8393 0.0000 0.0000 0.0000 -76629.2164 0.0000 -76629.2164 -76629.2164 0.0000 -4326.9966 -4330.7067 329585.6008 -4326.9966 -4330.7067 LINE MINIMIZER BRACKET: DX 3.21255e-05 3.5695e-06 DU -0.00783299 0.0017207 DUDX -227.192 -14.7154 8.91062 PRESSURE: 2434 -4450.87 -96.5045 -89.7552 -96.5045 -4446.57 2.56654 -89.7552 2.56654 -4083.54 GPRESSURE: 2434 -4457.73 -94.4772 -87.1209 -99.9019 -4450.96 0.115824 -84.5877 -1.48646 -4083.43 ENERGY: 2434 2580.1500 3618.1936 5563.1845 9.7471 -90669.3295 2268.8391 0.0000 0.0000 0.0000 -76629.2152 0.0000 -76629.2152 -76629.2152 0.0000 -4326.9935 -4330.7060 329585.6008 -4326.9935 -4330.7060 LINE MINIMIZER BRACKET: DX 3.21255e-05 3.5695e-07 DU -0.00783299 0.001246 DUDX -227.192 -14.7154 -12.3669 PRESSURE: 2435 -4450.88 -96.5057 -89.7553 -96.5057 -4446.57 2.56909 -89.7553 2.56909 -4083.54 GPRESSURE: 2435 -4457.73 -94.4786 -87.1214 -99.9038 -4450.96 0.119313 -84.5884 -1.48233 -4083.43 ENERGY: 2435 2580.1504 3618.1935 5563.1845 9.7471 -90669.3312 2268.8393 0.0000 0.0000 0.0000 -76629.2164 0.0000 -76629.2164 -76629.2164 0.0000 -4326.9966 -4330.7067 329585.6008 -4326.9966 -4330.7067 LINE MINIMIZER REDUCING GRADIENT FROM 5406.06 TO 5.40606 PRESSURE: 2436 -4452.53 -99.8811 -85.525 -99.8811 -4449.08 5.09873 -85.525 5.09873 -4087.35 GPRESSURE: 2436 -4460.06 -97.7365 -84.188 -102.64 -4454.28 2.61347 -81.6084 1.45216 -4091.18 ENERGY: 2436 2579.9702 3617.4658 5563.0905 9.6912 -90671.0055 2268.8923 0.0000 0.0000 0.0000 -76631.8955 0.0000 -76631.8955 -76631.8955 0.0000 -4329.6529 -4335.1754 329585.6008 -4329.6529 -4335.1754 PRESSURE: 2437 -4455.64 -103.341 -81.4362 -103.341 -4453.05 7.49214 -81.4362 7.49214 -4092.54 GPRESSURE: 2437 -4462.57 -101.045 -81.3854 -105.433 -4457.67 5.01413 -78.7473 4.27954 -4099.13 ENERGY: 2437 2581.2590 3617.1886 5563.0339 9.6742 -90672.7608 2269.0677 0.0000 0.0000 0.0000 -76632.5373 0.0000 -76632.5373 -76632.5373 0.0000 -4333.7415 -4339.7913 329585.6008 -4333.7415 -4339.7913 PRESSURE: 2438 -4465.56 -110.345 -73.1469 -110.345 -4465.41 12.0572 -73.1469 12.0572 -4106.72 GPRESSURE: 2438 -4467.42 -107.678 -75.6292 -111.048 -4464.73 9.71075 -72.8479 9.80813 -4115.25 ENERGY: 2438 2588.2602 3617.9858 5563.0326 9.7563 -90676.2507 2269.8041 0.0000 0.0000 0.0000 -76627.4117 0.0000 -76627.4117 -76627.4117 0.0000 -4345.8949 -4349.1334 329585.6008 -4345.8949 -4349.1334 LINE MINIMIZER BRACKET: DX 0.000680129 0.00136026 DU -0.641781 5.12559 DUDX -2362.48 691.956 6848.12 PRESSURE: 2439 -4454.83 -102.62 -82.3088 -102.62 -4452.05 6.98875 -82.3088 6.98875 -4091.28 GPRESSURE: 2439 -4462 -100.357 -81.9888 -104.853 -4456.91 4.50532 -79.3624 3.68162 -4097.39 ENERGY: 2439 2580.8637 3617.2097 5563.0428 9.6746 -90672.3510 2269.0202 0.0000 0.0000 0.0000 -76632.5401 0.0000 -76632.5401 -76632.5401 0.0000 -4332.7201 -4338.7658 329585.6008 -4332.7201 -4338.7658 LINE MINIMIZER BRACKET: DX 0.000536259 0.00014387 DU -0.644542 0.0027605 DUDX -2362.48 44.7181 691.956 PRESSURE: 2440 -4454.59 -102.344 -82.6361 -102.344 -4451.72 6.80431 -82.6361 6.80431 -4090.84 GPRESSURE: 2440 -4461.83 -100.091 -82.2151 -104.63 -4456.66 4.31927 -79.5921 3.46181 -4096.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440 2580.7332 3617.2227 5563.0465 9.6752 -90672.2233 2269.0039 0.0000 0.0000 0.0000 -76632.5418 0.0000 -76632.5418 -76632.5418 0.0000 -4332.3840 -4338.4137 329585.6008 -4332.3840 -4338.4137 LINE MINIMIZER BRACKET: DX 0.000482633 5.36259e-05 DU -0.646266 0.00172418 DUDX -2362.48 -196.336 44.7181 PRESSURE: 2441 -4454.7 -102.469 -82.5034 -102.469 -4451.85 6.88606 -82.5034 6.88606 -4091.02 GPRESSURE: 2441 -4461.91 -100.212 -82.1265 -104.732 -4456.76 4.40183 -79.5014 3.55902 -4097.02 ENERGY: 2441 2580.7882 3617.2168 5563.0449 9.6749 -90672.2743 2269.0108 0.0000 0.0000 0.0000 -76632.5388 0.0000 -76632.5388 -76632.5388 0.0000 -4332.5228 -4338.5606 329585.6008 -4332.5228 -4338.5606 LINE MINIMIZER BRACKET: DX 0.000482633 2.304e-05 DU -0.646266 0.00302129 DUDX -2362.48 -196.336 -92.8003 PRESSURE: 2442 -4454.59 -102.344 -82.6361 -102.344 -4451.72 6.80431 -82.6361 6.80431 -4090.84 GPRESSURE: 2442 -4461.83 -100.091 -82.2151 -104.63 -4456.66 4.31929 -79.5921 3.46182 -4096.76 ENERGY: 2442 2580.7332 3617.2227 5563.0465 9.6752 -90672.2233 2269.0039 0.0000 0.0000 0.0000 -76632.5418 0.0000 -76632.5418 -76632.5418 0.0000 -4332.3840 -4338.4137 329585.6008 -4332.3840 -4338.4137 LINE MINIMIZER REDUCING GRADIENT FROM 5302.54 TO 5.30254 PRESSURE: 2443 -4464.09 -101.957 -83.4486 -101.957 -4455.87 2.43875 -83.4486 2.43875 -4093.36 GPRESSURE: 2443 -4463.38 -100.694 -84.7735 -104.784 -4455.11 0.952532 -82.1055 0.323083 -4091.69 ENERGY: 2443 2581.9254 3617.3612 5562.9539 9.7101 -90675.7342 2268.5467 0.0000 0.0000 0.0000 -76635.2369 0.0000 -76635.2369 -76635.2369 0.0000 -4337.7728 -4336.7275 329585.6008 -4337.7728 -4336.7275 PRESSURE: 2444 -4474.84 -101.631 -84.1867 -101.631 -4461.34 -2.0523 -84.1867 -2.0523 -4096.97 GPRESSURE: 2444 -4464.97 -101.353 -87.2639 -104.993 -4453.63 -2.49736 -84.5338 -2.90164 -4086.64 ENERGY: 2444 2584.5264 3617.9264 5562.8983 9.7827 -90679.2088 2268.1987 0.0000 0.0000 0.0000 -76635.8763 0.0000 -76635.8763 -76635.8763 0.0000 -4344.3839 -4335.0786 329585.6008 -4344.3839 -4335.0786 PRESSURE: 2445 -4500.44 -100.984 -85.6629 -100.984 -4476.55 -11.2021 -85.6629 -11.2021 -4107.81 GPRESSURE: 2445 -4468.57 -102.698 -92.241 -105.418 -4451.16 -9.39635 -89.3702 -9.40071 -4076.88 ENERGY: 2445 2593.9664 3620.3363 5562.8975 10.0387 -90686.3380 2267.8449 0.0000 0.0000 0.0000 -76631.2542 0.0000 -76631.2542 -76631.2542 0.0000 -4361.6028 -4332.2058 329585.6008 -4361.6028 -4332.2058 LINE MINIMIZER BRACKET: DX 0.00068463 0.00136926 DU -0.639442 4.62212 DUDX -2410.67 488.034 6321.02 PRESSURE: 2446 -4472.92 -101.713 -84.0688 -101.713 -4460.32 -1.25938 -84.0688 -1.25938 -4096.24 GPRESSURE: 2446 -4464.7 -101.269 -86.8455 -104.983 -4453.9 -1.8863 -84.1234 -2.32687 -4087.47 ENERGY: 2446 2583.9798 3617.7991 5562.9052 9.7676 -90678.6130 2268.2505 0.0000 0.0000 0.0000 -76635.9108 0.0000 -76635.9108 -76635.9108 0.0000 -4343.1602 -4335.3558 329585.6008 -4343.1602 -4335.3558 LINE MINIMIZER BRACKET: DX 0.000567149 0.000117481 DU -0.673919 0.0344767 DUDX -2410.67 -9.94513 488.034 PRESSURE: 2447 -4473.1 -101.708 -84.0766 -101.708 -4460.41 -1.33563 -84.0766 -1.33563 -4096.31 GPRESSURE: 2447 -4464.72 -101.28 -86.8835 -104.989 -4453.86 -1.94425 -84.1603 -2.38167 -4087.38 ENERGY: 2447 2584.0326 3617.8112 5562.9045 9.7691 -90678.6661 2268.2452 0.0000 0.0000 0.0000 -76635.9035 0.0000 -76635.9035 -76635.9035 0.0000 -4343.2732 -4335.3208 329585.6008 -4343.2732 -4335.3208 LINE MINIMIZER BRACKET: DX 0.000567149 1.17481e-05 DU -0.673919 0.00729302 DUDX -2410.67 -9.94513 39.8138 PRESSURE: 2448 -4472.94 -101.713 -84.0684 -101.713 -4460.34 -1.26625 -84.0684 -1.26625 -4096.26 GPRESSURE: 2448 -4464.7 -101.271 -86.8481 -104.984 -4453.9 -1.8911 -84.126 -2.33157 -4087.47 ENERGY: 2448 2583.9851 3617.8003 5562.9052 9.7678 -90678.6233 2268.2500 0.0000 0.0000 0.0000 -76635.9150 0.0000 -76635.9150 -76635.9150 0.0000 -4343.1772 -4335.3578 329585.6008 -4343.1772 -4335.3578 LINE MINIMIZER BRACKET: DX 1.17481e-06 1.05733e-05 DU -0.00421387 0.0115069 DUDX -9.94513 -4.95476 39.8138 LINE MINIMIZER REDUCING GRADIENT FROM 6134.28 TO 6.13428 PRESSURE: 2449 -4474.4 -97.4997 -78.749 -97.4997 -4462.62 -0.0698703 -78.749 -0.0698703 -4110.03 GPRESSURE: 2449 -4461.79 -98.0967 -82.9049 -99.9017 -4455.44 -0.958423 -79.8814 -0.22803 -4095.57 ENERGY: 2449 2583.4806 3617.7043 5562.7557 9.8192 -90680.0032 2267.8024 0.0000 0.0000 0.0000 -76638.4411 0.0000 -76638.4411 -76638.4411 0.0000 -4349.0147 -4337.5980 329585.6008 -4349.0147 -4337.5980 PRESSURE: 2450 -4477.56 -93.2826 -73.3572 -93.2826 -4466.44 1.10781 -73.3572 1.10781 -4125.42 GPRESSURE: 2450 -4459.12 -94.9415 -78.9028 -94.8315 -4457.05 0.00111725 -75.5613 1.89322 -4104.02 TIMING: 2450 CPU: 24.6702, 0.0096096/step Wall: 24.6702, 0.0096096/step, 0.00413747 hours remaining, 3634.230469 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 2584.8435 3618.1220 5562.6324 9.8926 -90681.4766 2267.4842 0.0000 0.0000 0.0000 -76638.5019 0.0000 -76638.5019 -76638.5019 0.0000 -4356.4741 -4340.0647 329585.6008 -4356.4741 -4340.0647 PRESSURE: 2451 -4488.67 -84.7807 -62.7077 -84.7807 -4478.65 3.04933 -62.7077 3.04933 -4160.53 GPRESSURE: 2451 -4454.26 -88.6453 -71.0659 -84.6881 -4460.39 1.66679 -67.0582 5.85747 -4121.42 ENERGY: 2451 2593.1872 3620.4990 5562.4645 10.1066 -90684.4501 2267.2560 0.0000 0.0000 0.0000 -76630.9368 0.0000 -76630.9368 -76630.9368 0.0000 -4375.9501 -4345.3545 329585.6008 -4375.9501 -4345.3545 LINE MINIMIZER BRACKET: DX 0.000617467 0.00123493 DU -0.0608745 7.56513 DUDX -2067.59 2013.57 10234.8 PRESSURE: 2452 -4475.88 -95.3 -75.9011 -95.3 -4464.45 0.558643 -75.9011 0.558643 -4117.87 GPRESSURE: 2452 -4460.4 -96.4462 -80.7814 -97.2546 -4456.3 -0.449819 -77.592 0.893118 -4099.94 ENERGY: 2452 2583.9608 3617.8588 5562.6879 9.8549 -90680.7780 2267.6194 0.0000 0.0000 0.0000 -76638.7962 0.0000 -76638.7962 -76638.7962 0.0000 -4352.7344 -4338.8785 329585.6008 -4352.7344 -4338.8785 LINE MINIMIZER BRACKET: DX 0.000323144 0.000294323 DU -0.355181 0.294306 DUDX -2067.59 66.2458 2013.57 PRESSURE: 2453 -4475.71 -95.5292 -76.1893 -95.5292 -4464.27 0.502917 -76.1893 0.502917 -4117.08 GPRESSURE: 2453 -4460.54 -96.62 -80.9987 -97.5284 -4456.23 -0.494221 -77.8245 0.788444 -4099.51 ENERGY: 2453 2583.8897 3617.8370 5562.6944 9.8510 -90680.7089 2267.6361 0.0000 0.0000 0.0000 -76638.8006 0.0000 -76638.8006 -76638.8006 0.0000 -4352.3536 -4338.7589 329585.6008 -4352.3536 -4338.7589 LINE MINIMIZER BRACKET: DX 0.000290829 3.23144e-05 DU -0.359579 0.00439795 DUDX -2067.59 -147.194 66.2458 PRESSURE: 2454 -4475.75 -95.4772 -76.1163 -95.4772 -4464.33 0.514457 -76.1163 0.514457 -4117.29 GPRESSURE: 2454 -4460.5 -96.5824 -80.9442 -97.4646 -4456.26 -0.485666 -77.7661 0.812308 -4099.62 ENERGY: 2454 2583.9077 3617.8425 5562.6927 9.8520 -90680.7301 2267.6317 0.0000 0.0000 0.0000 -76638.8035 0.0000 -76638.8035 -76638.8035 0.0000 -4352.4560 -4338.7939 329585.6008 -4352.4560 -4338.7939 LINE MINIMIZER BRACKET: DX 8.395e-06 2.39194e-05 DU -0.00284501 0.00724296 DUDX -147.194 -91.7359 66.2458 PRESSURE: 2455 -4475.77 -95.4608 -76.0907 -95.4608 -4464.34 0.517379 -76.0907 0.517379 -4117.35 GPRESSURE: 2455 -4460.49 -96.5705 -80.9249 -97.4441 -4456.26 -0.483617 -77.7455 0.819281 -4099.66 ENERGY: 2455 2583.9137 3617.8444 5562.6921 9.8524 -90680.7343 2267.6303 0.0000 0.0000 0.0000 -76638.8015 0.0000 -76638.8015 -76638.8015 0.0000 -4352.4866 -4338.8020 329585.6008 -4352.4866 -4338.8020 LINE MINIMIZER BRACKET: DX 8.395e-06 2.78077e-06 DU -0.00284501 0.00200802 DUDX -147.194 -91.7359 -73.3567 PRESSURE: 2456 -4475.75 -95.4772 -76.1163 -95.4772 -4464.33 0.514459 -76.1163 0.514459 -4117.29 GPRESSURE: 2456 -4460.5 -96.5824 -80.9442 -97.4646 -4456.26 -0.485661 -77.7661 0.812313 -4099.62 ENERGY: 2456 2583.9077 3617.8425 5562.6927 9.8520 -90680.7301 2267.6317 0.0000 0.0000 0.0000 -76638.8035 0.0000 -76638.8035 -76638.8035 0.0000 -4352.4560 -4338.7939 329585.6008 -4352.4560 -4338.7939 LINE MINIMIZER REDUCING GRADIENT FROM 5200.75 TO 5.20075 PRESSURE: 2457 -4474.62 -98.2803 -77.068 -98.2803 -4461.9 0.295421 -77.068 0.295421 -4103.69 GPRESSURE: 2457 -4465.34 -99.7621 -81.482 -99.516 -4461.1 -1.2511 -77.8615 1.5806 -4097.5 ENERGY: 2457 2582.3279 3616.5906 5562.3909 9.8102 -90680.0112 2267.5016 0.0000 0.0000 0.0000 -76641.3900 0.0000 -76641.3900 -76641.3900 0.0000 -4346.7360 -4341.3143 329585.6008 -4346.7360 -4341.3143 PRESSURE: 2458 -4474.68 -101.131 -77.9994 -101.131 -4460.85 -0.0403319 -77.9994 -0.0403319 -4091.13 GPRESSURE: 2458 -4470.17 -103 -82.0077 -101.619 -4466.03 -2.09666 -77.9382 2.27736 -4095.33 ENERGY: 2458 2582.0653 3615.7715 5562.1160 9.8067 -90679.2477 2267.4852 0.0000 0.0000 0.0000 -76642.0030 0.0000 -76642.0030 -76642.0030 0.0000 -4342.2224 -4343.8422 329585.6008 -4342.2224 -4343.8422 PRESSURE: 2459 -4478.61 -106.807 -80.0496 -106.807 -4462.65 -0.807131 -80.0496 -0.807131 -4069.58 GPRESSURE: 2459 -4479.93 -109.471 -83.2543 -105.813 -4475.94 -3.75278 -78.2789 3.67977 -4091.27 ENERGY: 2459 2585.4976 3615.4283 5561.6464 9.9122 -90677.7086 2267.8088 0.0000 0.0000 0.0000 -76637.4152 0.0000 -76637.4152 -76637.4152 0.0000 -4336.9471 -4349.0472 329585.6008 -4336.9471 -4349.0472 LDB: ============= START OF LOAD BALANCING ============== 46.6515 LDB: ============== END OF LOAD BALANCING =============== 46.6517 LDB: =============== DONE WITH MIGRATION ================ 46.6526 LINE MINIMIZER BRACKET: DX 0.000668992 0.00133798 DU -0.613022 4.58778 DUDX -2366.91 471.411 6173.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 2460 -4474.57 -100.615 -77.8541 -100.615 -4460.92 0.0163966 -77.8541 0.0163966 -4093.16 GPRESSURE: 2460 -4469.33 -102.417 -81.931 -101.229 -4465.18 -1.95482 -77.9378 2.15444 -4095.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460 2582.0170 3615.8801 5562.1608 9.8046 -90679.3640 2267.4798 0.0000 0.0000 0.0000 -76642.0216 0.0000 -76642.0216 -76642.0216 0.0000 -4342.8847 -4343.3931 329585.6008 -4342.8847 -4343.3931 LINE MINIMIZER BRACKET: DX 0.000555365 0.000113627 DU -0.631616 0.0185936 DUDX -2366.91 -10.9971 471.411 PRESSURE: 2461 -4474.58 -100.674 -77.8685 -100.674 -4460.92 0.0160814 -77.8685 0.0160814 -4092.96 GPRESSURE: 2461 -4469.42 -102.483 -81.9382 -101.275 -4465.27 -1.96324 -77.9372 2.17217 -4095.64 ENERGY: 2461 2582.0202 3615.8687 5562.1563 9.8048 -90679.3556 2267.4802 0.0000 0.0000 0.0000 -76642.0255 0.0000 -76642.0255 -76642.0255 0.0000 -4342.8207 -4343.4417 329585.6008 -4342.8207 -4343.4417 LINE MINIMIZER BRACKET: DX 1.13627e-05 0.000102264 DU -0.00388679 0.0224804 DUDX -10.9971 37.2528 471.411 PRESSURE: 2462 -4474.59 -100.667 -77.8682 -100.667 -4460.92 0.0147766 -77.8682 0.0147766 -4092.98 GPRESSURE: 2462 -4469.41 -102.475 -81.9387 -101.269 -4465.26 -1.96363 -77.9383 2.16914 -4095.64 ENERGY: 2462 2582.0198 3615.8698 5562.1567 9.8048 -90679.3567 2267.4801 0.0000 0.0000 0.0000 -76642.0254 0.0000 -76642.0254 -76642.0254 0.0000 -4342.8274 -4343.4372 329585.6008 -4342.8274 -4343.4372 LINE MINIMIZER BRACKET: DX 1.13627e-06 0.000102264 DU -7.10343e-05 0.0224804 DUDX 32.4161 37.2528 471.411 PRESSURE: 2463 -4474.58 -100.674 -77.8685 -100.674 -4460.92 0.0160812 -77.8685 0.0160812 -4092.96 GPRESSURE: 2463 -4469.42 -102.483 -81.9382 -101.275 -4465.27 -1.96323 -77.9372 2.17217 -4095.64 ENERGY: 2463 2582.0202 3615.8687 5562.1563 9.8048 -90679.3556 2267.4802 0.0000 0.0000 0.0000 -76642.0255 0.0000 -76642.0255 -76642.0255 0.0000 -4342.8207 -4343.4417 329585.6008 -4342.8207 -4343.4417 LINE MINIMIZER REDUCING GRADIENT FROM 5508.87 TO 5.50887 PRESSURE: 2464 -4474.41 -100.34 -81.0677 -100.34 -4461.76 -2.32679 -81.0677 -2.32679 -4092.62 GPRESSURE: 2464 -4471.09 -102.823 -85.5463 -101.935 -4466.1 -4.22178 -81.371 0.325896 -4095.91 ENERGY: 2464 2581.3921 3615.8562 5561.9477 9.8047 -90680.6980 2267.1490 0.0000 0.0000 0.0000 -76644.5482 0.0000 -76644.5482 -76644.5482 0.0000 -4342.9301 -4344.3661 329585.6008 -4342.9301 -4344.3661 PRESSURE: 2465 -4475.67 -100.032 -84.4024 -100.032 -4463.92 -4.77486 -84.4024 -4.77486 -4093.51 GPRESSURE: 2465 -4472.89 -103.195 -89.2489 -102.612 -4466.91 -6.5274 -84.9083 -1.57436 -4096.25 ENERGY: 2465 2581.9787 3616.2574 5561.7799 9.8546 -90682.0416 2266.9328 0.0000 0.0000 0.0000 -76645.2382 0.0000 -76645.2382 -76645.2382 0.0000 -4344.3687 -4345.3512 329585.6008 -4344.3687 -4345.3512 PRESSURE: 2466 -4482.78 -99.499 -91.0757 -99.499 -4472.49 -9.9344 -91.0757 -9.9344 -4099.43 GPRESSURE: 2466 -4477.12 -104.037 -96.5578 -104.051 -4468.76 -11.2203 -91.85 -5.45824 -4097.56 ENERGY: 2466 2586.8033 3618.3011 5561.5658 10.1052 -90685.0266 2266.8620 0.0000 0.0000 0.0000 -76641.3892 0.0000 -76641.3892 -76641.3892 0.0000 -4351.5678 -4347.8148 329585.6008 -4351.5678 -4347.8148 LINE MINIMIZER BRACKET: DX 0.000632466 0.00126493 DU -0.690035 3.84903 DUDX -2670.46 177.062 5911.69 PRESSURE: 2467 -4475.53 -100.073 -84.0807 -100.073 -4463.67 -4.51398 -84.0807 -4.51398 -4093.39 GPRESSURE: 2467 -4472.75 -103.168 -88.8911 -102.553 -4466.86 -6.2836 -84.5669 -1.37013 -4096.24 ENERGY: 2467 2581.8653 3616.1987 5561.7948 9.8474 -90681.9361 2266.9491 0.0000 0.0000 0.0000 -76645.2808 0.0000 -76645.2808 -76645.2808 0.0000 -4344.1991 -4345.2848 329585.6008 -4344.1991 -4345.2848 LINE MINIMIZER BRACKET: DX 0.000569219 6.32466e-05 DU -0.732627 0.0425919 DUDX -2670.46 -108.206 177.062 PRESSURE: 2468 -4475.55 -100.071 -84.109 -100.071 -4463.7 -4.54114 -84.109 -4.54114 -4093.41 GPRESSURE: 2468 -4472.77 -103.172 -88.9228 -102.561 -4466.87 -6.30947 -84.5972 -1.39254 -4096.25 ENERGY: 2468 2581.8761 3616.2043 5561.7933 9.8481 -90681.9500 2266.9474 0.0000 0.0000 0.0000 -76645.2807 0.0000 -76645.2807 -76645.2807 0.0000 -4344.2193 -4345.2951 329585.6008 -4344.2193 -4345.2951 LINE MINIMIZER BRACKET: DX 0.000569219 6.32466e-06 DU -0.732627 0.000138948 DUDX -2670.46 -108.206 -79.7218 PRESSURE: 2469 -4475.53 -100.073 -84.0807 -100.073 -4463.67 -4.51398 -84.0807 -4.51398 -4093.39 GPRESSURE: 2469 -4472.75 -103.168 -88.8911 -102.553 -4466.86 -6.2836 -84.5669 -1.37013 -4096.24 ENERGY: 2469 2581.8653 3616.1987 5561.7948 9.8474 -90681.9361 2266.9491 0.0000 0.0000 0.0000 -76645.2808 0.0000 -76645.2808 -76645.2808 0.0000 -4344.1991 -4345.2848 329585.6008 -4344.1991 -4345.2848 LINE MINIMIZER REDUCING GRADIENT FROM 5017.96 TO 5.01796 PRESSURE: 2470 -4479.83 -97.8894 -82.6212 -97.8894 -4466.07 -3.07917 -82.6212 -3.07917 -4103.46 GPRESSURE: 2470 -4473.3 -100.275 -86.8373 -99.8814 -4462.84 -4.43476 -83.2314 0.661225 -4095.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2470 2582.8001 3617.2568 5561.6547 9.8052 -90685.7944 2266.5874 0.0000 0.0000 0.0000 -76647.6902 0.0000 -76647.6902 -76647.6902 0.0000 -4349.7881 -4344.0033 329585.6008 -4349.7881 -4344.0033 PRESSURE: 2471 -4485.31 -95.6749 -81.1589 -95.6749 -4469.6 -1.71381 -81.1589 -1.71381 -4114.73 GPRESSURE: 2471 -4473.85 -97.3798 -84.7685 -97.1914 -4458.75 -2.60905 -81.8719 2.6755 -4095.62 ENERGY: 2471 2585.0705 3618.7298 5561.5392 9.7779 -90689.6259 2266.3364 0.0000 0.0000 0.0000 -76648.1721 0.0000 -76648.1721 -76648.1721 0.0000 -4356.5458 -4342.7417 329585.6008 -4356.5458 -4342.7417 PRESSURE: 2472 -4500.33 -91.2201 -78.2961 -91.2201 -4480.44 0.949933 -78.2961 0.949933 -4140.75 GPRESSURE: 2472 -4475.47 -91.6223 -80.6612 -91.8232 -4450.75 1.11214 -79.1893 6.76388 -4095.43 ENERGY: 2472 2593.6279 3622.9181 5561.3834 9.7682 -90697.4480 2266.1797 0.0000 0.0000 0.0000 -76643.5706 0.0000 -76643.5706 -76643.5706 0.0000 -4373.8406 -4340.5485 329585.6008 -4373.8406 -4340.5485 LINE MINIMIZER BRACKET: DX 0.000663678 0.00132736 DU -0.481961 4.60153 DUDX -2208.82 608.394 6274.02 PRESSURE: 2473 -4483.93 -96.2028 -81.5036 -96.2028 -4468.69 -2.02476 -81.5036 -2.02476 -4112.05 GPRESSURE: 2473 -4473.7 -98.0624 -85.2503 -97.8249 -4459.69 -3.02876 -82.1946 2.21099 -4095.65 ENERGY: 2473 2584.4354 3618.3576 5561.5634 9.7828 -90688.7414 2266.3837 0.0000 0.0000 0.0000 -76648.2186 0.0000 -76648.2186 -76648.2186 0.0000 -4354.8869 -4343.0117 329585.6008 -4354.8869 -4343.0117 LINE MINIMIZER BRACKET: DX 0.000512404 0.000151274 DU -0.528465 0.0465032 DUDX -2208.82 -34.5001 608.394 PRESSURE: 2474 -4484.05 -96.146 -81.4649 -96.146 -4468.79 -1.99059 -81.4649 -1.99059 -4112.3 GPRESSURE: 2474 -4473.7 -97.99 -85.1975 -97.7573 -4459.6 -2.98358 -82.1576 2.26007 -4095.64 ENERGY: 2474 2584.4958 3618.3938 5561.5609 9.7823 -90688.8285 2266.3787 0.0000 0.0000 0.0000 -76648.2171 0.0000 -76648.2171 -76648.2171 0.0000 -4355.0484 -4342.9827 329585.6008 -4355.0484 -4342.9827 LINE MINIMIZER BRACKET: DX 0.000512404 1.51274e-05 DU -0.528465 0.00156342 DUDX -2208.82 -34.5001 29.7676 PRESSURE: 2475 -4483.94 -96.1966 -81.5007 -96.1966 -4468.7 -2.0196 -81.5007 -2.0196 -4112.08 GPRESSURE: 2475 -4473.7 -98.0542 -85.2457 -97.8173 -4459.67 -3.02192 -82.1921 2.21815 -4095.65 ENERGY: 2475 2584.4429 3618.3621 5561.5631 9.7828 -90688.7516 2266.3831 0.0000 0.0000 0.0000 -76648.2177 0.0000 -76648.2177 -76648.2177 0.0000 -4354.9062 -4343.0072 329585.6008 -4354.9062 -4343.0072 LINE MINIMIZER BRACKET: DX 0.000512404 1.89298e-06 DU -0.528465 0.000880391 DUDX -2208.82 -34.5001 -26.455 PRESSURE: 2476 -4483.93 -96.2028 -81.5036 -96.2028 -4468.69 -2.02476 -81.5036 -2.02476 -4112.05 GPRESSURE: 2476 -4473.7 -98.0624 -85.2503 -97.825 -4459.69 -3.02876 -82.1946 2.211 -4095.65 ENERGY: 2476 2584.4354 3618.3576 5561.5634 9.7828 -90688.7414 2266.3837 0.0000 0.0000 0.0000 -76648.2186 0.0000 -76648.2186 -76648.2186 0.0000 -4354.8869 -4343.0117 329585.6008 -4354.8869 -4343.0117 LINE MINIMIZER REDUCING GRADIENT FROM 5339.44 TO 5.33944 PRESSURE: 2477 -4479.79 -98.8944 -85.7609 -98.8944 -4467.93 0.31938 -85.7609 0.31938 -4102.6 GPRESSURE: 2477 -4471.91 -100.235 -87.4361 -100.341 -4460.54 -0.312374 -85.0867 5.03797 -4089.75 ENERGY: 2477 2584.3815 3618.0679 5561.4815 9.7136 -90690.7675 2266.5031 0.0000 0.0000 0.0000 -76650.6198 0.0000 -76650.6198 -76650.6198 0.0000 -4350.1084 -4340.7341 329585.6008 -4350.1084 -4340.7341 PRESSURE: 2478 -4476.98 -101.533 -90.1283 -101.533 -4468.62 2.59297 -90.1283 2.59297 -4094.36 GPRESSURE: 2478 -4470.2 -102.373 -89.7269 -102.808 -4461.64 2.38247 -88.0783 7.83195 -4083.94 ENERGY: 2478 2585.6389 3618.1686 5561.4255 9.6852 -90692.8479 2266.7296 0.0000 0.0000 0.0000 -76651.2001 0.0000 -76651.2001 -76651.2001 0.0000 -4346.6545 -4338.5909 329585.6008 -4346.6545 -4338.5909 PRESSURE: 2479 -4475.58 -106.859 -98.853 -106.859 -4474 6.8177 -98.853 6.8177 -4081.67 GPRESSURE: 2479 -4467.23 -106.732 -94.253 -107.819 -4464.21 7.5738 -93.9966 13.228 -4072.79 ENERGY: 2479 2592.0938 3619.5387 5561.3923 9.7481 -90697.2049 2267.5156 0.0000 0.0000 0.0000 -76646.9164 0.0000 -76646.9164 -76646.9164 0.0000 -4343.7497 -4334.7404 329585.6008 -4343.7497 -4334.7404 LDB: ============= START OF LOAD BALANCING ============== 46.8448 LDB: Largest compute 1378 load 0.020381 is 12.4% of average load 0.165017 LDB: Average compute 0.005448 is 3.3% of average load 0.165017 LDB: TIME 46.8471 LOAD: AVG 0.165017 MAX 0.177606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3634.23 MB LDB: TIME 46.8487 LOAD: AVG 0.165017 MAX 0.177606 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3634.23 MB LDB: TIME 46.851 LOAD: AVG 0.165017 MAX 0.174194 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3634.23 MB LDB: ============== END OF LOAD BALANCING =============== 46.853 LDB: =============== DONE WITH MIGRATION ================ 46.8555 LINE MINIMIZER BRACKET: DX 0.000629812 0.00125962 DU -0.580296 4.28374 DUDX -2419.82 504.522 6376.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 2480 -4477.35 -101.075 -89.3727 -101.075 -4468.41 2.2118 -89.3727 2.2118 -4095.71 GPRESSURE: 2480 -4470.46 -102.003 -89.3395 -102.381 -4461.45 1.92298 -87.565 7.35633 -4084.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2480 2585.3210 3618.1224 5561.4335 9.6873 -90692.4641 2266.6816 0.0000 0.0000 0.0000 -76651.2183 0.0000 -76651.2183 -76651.2183 0.0000 -4347.1553 -4338.9468 329585.6008 -4347.1553 -4338.9468 LINE MINIMIZER BRACKET: DX 0.00051839 0.000111422 DU -0.598489 0.0181937 DUDX -2419.82 -13.4611 504.522 PRESSURE: 2481 -4477.32 -101.118 -89.453 -101.118 -4468.45 2.24743 -89.453 2.24743 -4095.58 GPRESSURE: 2481 -4470.45 -102.037 -89.3831 -102.421 -4461.49 1.96609 -87.6209 7.40133 -4084.84 ENERGY: 2481 2585.3509 3618.1265 5561.4327 9.6870 -90692.5124 2266.6862 0.0000 0.0000 0.0000 -76651.2291 0.0000 -76651.2291 -76651.2291 0.0000 -4347.1151 -4338.9225 329585.6008 -4347.1151 -4338.9225 LINE MINIMIZER BRACKET: DX 1.11422e-05 0.00010028 DU -0.0107472 0.0289409 DUDX -13.4611 38.3799 504.522 PRESSURE: 2482 -4477.32 -101.111 -89.4441 -101.111 -4468.44 2.23816 -89.4441 2.23816 -4095.59 GPRESSURE: 2482 -4470.44 -102.031 -89.3777 -102.414 -4461.48 1.95632 -87.6144 7.39133 -4084.85 ENERGY: 2482 2585.3479 3618.1260 5561.4327 9.6871 -90692.5082 2266.6858 0.0000 0.0000 0.0000 -76651.2287 0.0000 -76651.2287 -76651.2287 0.0000 -4347.1200 -4338.9255 329585.6008 -4347.1200 -4338.9255 LINE MINIMIZER BRACKET: DX 1.11422e-06 0.00010028 DU -0.000357579 0.0289409 DUDX 33.1954 38.3799 504.522 PRESSURE: 2483 -4477.32 -101.118 -89.453 -101.118 -4468.45 2.24743 -89.453 2.24743 -4095.58 GPRESSURE: 2483 -4470.45 -102.037 -89.3831 -102.421 -4461.49 1.96609 -87.6209 7.40132 -4084.84 ENERGY: 2483 2585.3509 3618.1265 5561.4327 9.6870 -90692.5123 2266.6862 0.0000 0.0000 0.0000 -76651.2290 0.0000 -76651.2290 -76651.2290 0.0000 -4347.1151 -4338.9225 329585.6008 -4347.1151 -4338.9225 LINE MINIMIZER REDUCING GRADIENT FROM 5964.69 TO 5.96469 PRESSURE: 2484 -4470.08 -98.8354 -87.532 -98.8354 -4461.75 0.424423 -87.532 0.424423 -4095.42 GPRESSURE: 2484 -4470.11 -100.451 -87.3531 -101.656 -4462.55 -0.189209 -85.7191 4.70642 -4092.2 ENERGY: 2484 2582.6207 3617.8216 5561.4305 9.7262 -90692.2038 2266.8738 0.0000 0.0000 0.0000 -76653.7311 0.0000 -76653.7311 -76653.7311 0.0000 -4342.4176 -4341.6197 329585.6008 -4342.4176 -4341.6197 PRESSURE: 2485 -4464.18 -96.5095 -85.673 -96.5095 -4456.5 -1.46142 -85.673 -1.46142 -4096.76 GPRESSURE: 2485 -4469.72 -98.8416 -85.3846 -100.87 -4463.69 -2.35006 -83.8694 1.996 -4099.77 ENERGY: 2485 2581.4107 3617.9371 5561.4527 9.8025 -90691.8854 2267.1771 0.0000 0.0000 0.0000 -76654.1054 0.0000 -76654.1054 -76654.1054 0.0000 -4339.1464 -4344.3934 329585.6008 -4339.1464 -4344.3934 PRESSURE: 2486 -4456.9 -91.7949 -81.9819 -91.7949 -4450.29 -5.5398 -81.9819 -5.5398 -4103.75 GPRESSURE: 2486 -4469.3 -95.6289 -81.4364 -99.3105 -4466.12 -6.82257 -80.1478 -3.59066 -4115.38 ENERGY: 2486 2583.5572 3619.4316 5561.5702 10.0678 -90691.3109 2268.1423 0.0000 0.0000 0.0000 -76648.5417 0.0000 -76648.5417 -76648.5417 0.0000 -4336.9812 -4350.2651 329585.6008 -4336.9812 -4350.2651 LINE MINIMIZER BRACKET: DX 0.000586737 0.00117347 DU -0.374292 5.56362 DUDX -2421.84 1127.56 8260.74 PRESSURE: 2487 -4465.95 -97.277 -86.2596 -97.277 -4458.03 -0.833985 -86.2596 -0.833985 -4096.13 GPRESSURE: 2487 -4469.89 -99.3794 -86.007 -101.143 -4463.32 -1.64289 -84.4545 2.88261 -4097.29 ENERGY: 2487 2581.6318 3617.8545 5561.4429 9.7741 -90691.9873 2267.0675 0.0000 0.0000 0.0000 -76654.2165 0.0000 -76654.2165 -76654.2165 0.0000 -4340.0352 -4343.4990 329585.6008 -4340.0352 -4343.4990 LINE MINIMIZER BRACKET: DX 0.000399372 0.000187366 DU -0.485419 0.111127 DUDX -2421.84 -6.64601 1127.56 PRESSURE: 2488 -4465.78 -97.1994 -86.2046 -97.1994 -4457.88 -0.888659 -86.2046 -0.888659 -4096.2 GPRESSURE: 2488 -4469.88 -99.3246 -85.9491 -101.115 -4463.37 -1.70609 -84.4 2.80197 -4097.55 ENERGY: 2488 2581.6027 3617.8609 5561.4438 9.7767 -90691.9886 2267.0779 0.0000 0.0000 0.0000 -76654.2266 0.0000 -76654.2266 -76654.2266 0.0000 -4339.9531 -4343.6013 329585.6008 -4339.9531 -4343.6013 LINE MINIMIZER BRACKET: DX 1.87366e-05 0.000168629 DU -0.010087 0.121214 DUDX -6.64601 106.774 1127.56 PRESSURE: 2489 -4465.8 -97.206 -86.2105 -97.206 -4457.9 -0.884418 -86.2105 -0.884418 -4096.19 GPRESSURE: 2489 -4469.89 -99.329 -85.9552 -101.117 -4463.37 -1.70092 -84.4059 2.80864 -4097.52 ENERGY: 2489 2581.6056 3617.8602 5561.4437 9.7765 -90691.9888 2267.0769 0.0000 0.0000 0.0000 -76654.2259 0.0000 -76654.2259 -76654.2259 0.0000 -4339.9615 -4343.5913 329585.6008 -4339.9615 -4343.5913 LINE MINIMIZER BRACKET: DX 1.87366e-06 0.000168629 DU -0.000647335 0.121214 DUDX 95.4406 106.774 1127.56 PRESSURE: 2490 -4465.78 -97.1994 -86.2046 -97.1994 -4457.88 -0.888662 -86.2046 -0.888662 -4096.2 GPRESSURE: 2490 -4469.88 -99.3246 -85.9491 -101.115 -4463.37 -1.70609 -84.4 2.80197 -4097.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2490 2581.6027 3617.8609 5561.4438 9.7767 -90691.9886 2267.0779 0.0000 0.0000 0.0000 -76654.2265 0.0000 -76654.2265 -76654.2265 0.0000 -4339.9531 -4343.6013 329585.6008 -4339.9531 -4343.6013 LINE MINIMIZER REDUCING GRADIENT FROM 5236.92 TO 5.23692 PRESSURE: 2491 -4465.26 -97.6281 -86.2677 -97.6281 -4452.4 -1.404 -86.2677 -1.404 -4091.95 GPRESSURE: 2491 -4471.32 -99.3782 -86.5281 -102.078 -4460.26 -3.12622 -85.2342 0.648307 -4092.18 ENERGY: 2491 2580.5033 3617.8804 5561.3688 9.8415 -90693.1761 2267.0047 0.0000 0.0000 0.0000 -76656.5774 0.0000 -76656.5774 -76656.5774 0.0000 -4336.5356 -4341.2552 329585.6008 -4336.5356 -4341.2552 PRESSURE: 2492 -4466.12 -98.1132 -86.2494 -98.1132 -4448.11 -1.99615 -86.2494 -1.99615 -4088.96 GPRESSURE: 2492 -4472.89 -99.5085 -87.0131 -103.115 -4457.12 -4.58018 -85.9557 -1.54477 -4086.96 ENERGY: 2492 2580.6564 3618.2973 5561.3190 9.9237 -90694.3734 2267.0344 0.0000 0.0000 0.0000 -76657.1427 0.0000 -76657.1427 -76657.1427 0.0000 -4334.3964 -4338.9918 329585.6008 -4334.3964 -4338.9918 PRESSURE: 2493 -4472.14 -98.8864 -86.3944 -98.8864 -4443.63 -3.40648 -86.3944 -3.40648 -4086.7 GPRESSURE: 2493 -4476.59 -99.6293 -88.1029 -105.025 -4451.3 -7.6013 -87.5069 -6.03166 -4076.84 ENERGY: 2493 2584.7263 3620.3227 5561.2948 10.1402 -90696.9734 2267.4091 0.0000 0.0000 0.0000 -76653.0804 0.0000 -76653.0804 -76653.0804 0.0000 -4334.1559 -4334.9060 329585.6008 -4334.1559 -4334.9060 LINE MINIMIZER BRACKET: DX 0.000617632 0.00123526 DU -0.565268 4.06229 DUDX -2387.72 465.143 6190.98 PRESSURE: 2494 -4465.85 -98.0178 -86.2968 -98.0178 -4448.72 -1.89804 -86.2968 -1.89804 -4089.37 GPRESSURE: 2494 -4472.58 -99.4728 -86.977 -102.926 -4457.62 -4.33712 -85.8806 -1.1804 -4087.83 ENERGY: 2494 2580.5428 3618.1992 5561.3256 9.9087 -90694.1527 2267.0221 0.0000 0.0000 0.0000 -76657.1543 0.0000 -76657.1543 -76657.1543 0.0000 -4334.6459 -4339.3454 329585.6008 -4334.6459 -4339.3454 LINE MINIMIZER BRACKET: DX 0.000513569 0.000104062 DU -0.576932 0.0116636 DUDX -2387.72 -15.7175 465.143 PRESSURE: 2495 -4465.86 -98.0241 -86.2907 -98.0241 -4448.65 -1.91088 -86.2907 -1.91088 -4089.33 GPRESSURE: 2495 -4472.61 -99.4734 -86.9793 -102.942 -4457.57 -4.36386 -85.8869 -1.22009 -4087.74 ENERGY: 2495 2580.5526 3618.2085 5561.3249 9.9101 -90694.1723 2267.0232 0.0000 0.0000 0.0000 -76657.1529 0.0000 -76657.1529 -76657.1529 0.0000 -4334.6163 -4339.3075 329585.6008 -4334.6163 -4339.3075 LINE MINIMIZER BRACKET: DX 0.000513569 1.04062e-05 DU -0.576932 0.00141382 DUDX -2387.72 -15.7175 32.3806 PRESSURE: 2496 -4465.85 -98.0188 -86.295 -98.0188 -4448.71 -1.89827 -86.295 -1.89827 -4089.37 GPRESSURE: 2496 -4472.59 -99.4734 -86.976 -102.928 -4457.62 -4.3386 -85.8803 -1.1832 -4087.82 ENERGY: 2496 2580.5438 3618.2001 5561.3255 9.9088 -90694.1567 2267.0222 0.0000 0.0000 0.0000 -76657.1562 0.0000 -76657.1562 -76657.1562 0.0000 -4334.6453 -4339.3439 329585.6008 -4334.6453 -4339.3439 LINE MINIMIZER BRACKET: DX 1.04062e-06 9.3656e-06 DU -0.0019041 0.00331792 DUDX -15.7175 -10.9192 32.3806 PRESSURE: 2497 -4465.85 -98.0186 -86.2959 -98.0186 -4448.7 -1.90024 -86.2959 -1.90024 -4089.37 GPRESSURE: 2497 -4472.59 -99.4726 -86.9774 -102.929 -4457.61 -4.3416 -85.8823 -1.18762 -4087.82 ENERGY: 2497 2580.5446 3618.2009 5561.3255 9.9089 -90694.1568 2267.0223 0.0000 0.0000 0.0000 -76657.1545 0.0000 -76657.1545 -76657.1545 0.0000 -4334.6407 -4339.3386 329585.6008 -4334.6407 -4339.3386 LINE MINIMIZER BRACKET: DX 1.04062e-06 9.3656e-07 DU -0.0019041 0.00173793 DUDX -15.7175 -10.9192 -6.59414 PRESSURE: 2498 -4465.85 -98.0188 -86.295 -98.0188 -4448.71 -1.89827 -86.295 -1.89827 -4089.37 GPRESSURE: 2498 -4472.59 -99.4734 -86.9759 -102.928 -4457.62 -4.33861 -85.8802 -1.1832 -4087.82 ENERGY: 2498 2580.5438 3618.2001 5561.3255 9.9088 -90694.1567 2267.0222 0.0000 0.0000 0.0000 -76657.1562 0.0000 -76657.1562 -76657.1562 0.0000 -4334.6453 -4339.3439 329585.6008 -4334.6453 -4339.3439 LINE MINIMIZER REDUCING GRADIENT FROM 5299.93 TO 5.29993 PRESSURE: 2499 -4470.69 -97.72 -84.4596 -97.72 -4457.75 -0.418482 -84.4596 -0.418482 -4094.99 GPRESSURE: 2499 -4472.88 -98.2674 -85.2312 -101.616 -4461.74 -2.93115 -84.488 -0.130514 -4090.57 ENERGY: 2499 2582.0460 3617.8251 5561.1177 9.9231 -90697.7498 2267.2921 0.0000 0.0000 0.0000 -76659.5459 0.0000 -76659.5459 -76659.5459 0.0000 -4341.1427 -4341.7276 329585.6008 -4341.1427 -4341.7276 PRESSURE: 2500 -4476.83 -97.3566 -82.7014 -97.3566 -4468.15 0.951186 -82.7014 0.951186 -4101.81 GPRESSURE: 2500 -4473.23 -97.012 -83.5571 -100.254 -4466.04 -1.575 -83.1592 0.857305 -4093.41 TIMING: 2500 CPU: 25.165, 0.0098958/step Wall: 25.165, 0.0098958/step, 0.00412325 hours remaining, 3640.230469 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 2584.7904 3617.8242 5560.9390 9.9679 -90701.3688 2267.6494 0.0000 0.0000 0.0000 -76660.1979 0.0000 -76660.1979 -76660.1979 0.0000 -4348.9285 -4344.2251 329585.6008 -4348.9285 -4344.2251 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 0.004 seconds, 3640.230 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2501 -4493.19 -96.7622 -79.2335 -96.7622 -4492.54 3.70103 -79.2335 3.70103 -4119.46 GPRESSURE: 2501 -4474.32 -94.7001 -80.2293 -97.7266 -4474.69 1.27234 -80.5122 2.97502 -4099.73 ENERGY: 2501 2594.0136 3618.9457 5560.6688 10.1472 -90708.7139 2268.6322 0.0000 0.0000 0.0000 -76656.3064 0.0000 -76656.3064 -76656.3064 0.0000 -4368.3956 -4349.5824 329585.6008 -4368.3956 -4349.5824 LINE MINIMIZER BRACKET: DX 0.000611596 0.00122319 DU -0.652045 3.89156 DUDX -2472.31 358.712 6041.03 PRESSURE: 2502 -4475.99 -97.3855 -82.9055 -97.3855 -4466.79 0.763591 -82.9055 0.763591 -4100.85 GPRESSURE: 2502 -4473.18 -97.1509 -83.7525 -100.408 -4465.52 -1.76248 -83.3098 0.714367 -4093.01 ENERGY: 2502 2584.3766 3617.8037 5560.9599 9.9606 -90700.9107 2267.5995 0.0000 0.0000 0.0000 -76660.2104 0.0000 -76660.2104 -76660.2104 0.0000 -4347.8762 -4343.9027 329585.6008 -4347.8762 -4343.9027 LINE MINIMIZER BRACKET: DX 0.00053461 7.69861e-05 DU -0.664497 0.0124521 DUDX -2472.31 2.10338 358.712 LINE MINIMIZER REDUCING GRADIENT FROM 5080.41 TO 5.08041 PRESSURE: 2503 -4480.76 -98.0578 -83.5761 -98.0578 -4469.17 0.995242 -83.5761 0.995242 -4107.58 GPRESSURE: 2503 -4474.24 -98.9985 -84.5462 -101.601 -4464.44 -0.345953 -84.2032 2.03408 -4100.59 ENERGY: 2503 2584.3943 3617.5953 5560.7384 9.9500 -90703.0034 2267.9205 0.0000 0.0000 0.0000 -76662.4049 0.0000 -76662.4049 -76662.4049 0.0000 -4352.5036 -4346.4231 329585.6008 -4352.5036 -4346.4231 PRESSURE: 2504 -4486.91 -98.6781 -84.2734 -98.6781 -4472.84 1.15889 -84.2734 1.15889 -4115.53 GPRESSURE: 2504 -4475.49 -100.82 -85.3781 -102.764 -4463.56 1.04225 -85.1283 3.31284 -4108.29 ENERGY: 2504 2585.8024 3617.7797 5560.5370 9.9655 -90705.1500 2268.3229 0.0000 0.0000 0.0000 -76662.7425 0.0000 -76662.7425 -76662.7425 0.0000 -4358.4252 -4349.1142 329585.6008 -4358.4252 -4349.1142 PRESSURE: 2505 -4503.27 -99.9155 -85.584 -99.9155 -4483.96 1.21627 -85.584 1.21627 -4135.28 GPRESSURE: 2505 -4478.51 -104.536 -86.9914 -105.157 -4462.24 3.62708 -86.9072 5.68234 -4124.36 ENERGY: 2505 2592.7946 3619.3302 5560.1947 10.0753 -90709.6252 2269.3777 0.0000 0.0000 0.0000 -76657.8525 0.0000 -76657.8525 -76657.8525 0.0000 -4374.1700 -4355.0350 329585.6008 -4374.1700 -4355.0350 LINE MINIMIZER BRACKET: DX 0.000616691 0.00123338 DU -0.337567 4.88998 DUDX -2039.53 1005.04 7117.54 PRESSURE: 2506 -4484.78 -98.4999 -84.0359 -98.4999 -4471.46 1.13716 -84.0359 1.13716 -4112.75 GPRESSURE: 2506 -4475.08 -100.251 -85.0976 -102.409 -4463.78 0.623306 -84.8162 2.92582 -4105.72 ENERGY: 2506 2585.1944 3617.6770 5560.6000 9.9576 -90704.4213 2268.1836 0.0000 0.0000 0.0000 -76662.8087 0.0000 -76662.8087 -76662.8087 0.0000 -4356.3340 -4348.1916 329585.6008 -4356.3340 -4348.1916 LINE MINIMIZER BRACKET: DX 0.000417068 0.000199623 DU -0.40378 0.0662131 DUDX -2039.53 18.9949 1005.04 PRESSURE: 2507 -4484.35 -98.4526 -83.9907 -98.4526 -4471.19 1.12604 -83.9907 1.12604 -4112.21 GPRESSURE: 2507 -4474.99 -100.123 -85.0435 -102.324 -4463.83 0.528633 -84.7542 2.83908 -4105.19 ENERGY: 2507 2585.0857 3617.6607 5560.6134 9.9563 -90704.2718 2268.1556 0.0000 0.0000 0.0000 -76662.7999 0.0000 -76662.7999 -76662.7999 0.0000 -4355.9166 -4348.0031 329585.6008 -4355.9166 -4348.0031 LINE MINIMIZER BRACKET: DX 4.17068e-05 0.000199623 DU -0.00878167 0.0662131 DUDX -186.97 18.9949 1005.04 PRESSURE: 2508 -4484.74 -98.4949 -84.0318 -98.4949 -4471.44 1.1367 -84.0318 1.1367 -4112.7 GPRESSURE: 2508 -4475.07 -100.239 -85.093 -102.4 -4463.79 0.61409 -84.8102 2.91775 -4105.66 ENERGY: 2508 2585.1832 3617.6753 5560.6014 9.9575 -90704.4080 2268.1808 0.0000 0.0000 0.0000 -76662.8099 0.0000 -76662.8099 -76662.8099 0.0000 -4356.2940 -4348.1745 329585.6008 -4356.2940 -4348.1745 LINE MINIMIZER BRACKET: DX 3.75361e-05 4.17068e-06 DU -0.00993503 0.00115336 DUDX -186.97 -1.61151 18.9949 LINE MINIMIZER REDUCING GRADIENT FROM 5458.43 TO 5.45843 PRESSURE: 2509 -4484.8 -95.0096 -85.3392 -95.0096 -4467.82 0.253738 -85.3392 0.253738 -4104.72 GPRESSURE: 2509 -4475.19 -97.8531 -84.9866 -100.259 -4461.82 0.271725 -84.7213 2.19041 -4099.87 ENERGY: 2509 2583.5159 3617.4860 5560.4488 9.9178 -90704.7302 2268.0090 0.0000 0.0000 0.0000 -76665.3528 0.0000 -76665.3528 -76665.3528 0.0000 -4352.4472 -4345.6265 329585.6008 -4352.4472 -4345.6265 PRESSURE: 2510 -4486.17 -91.571 -86.6376 -91.571 -4465.45 -0.659409 -86.6376 -0.659409 -4097.98 GPRESSURE: 2510 -4475.36 -95.5439 -84.894 -98.1905 -4459.91 -0.0761793 -84.6281 1.46005 -4094.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510 2582.9326 3617.6393 5560.3153 9.8946 -90705.0638 2267.9184 0.0000 0.0000 0.0000 -76666.3634 0.0000 -76666.3634 -76666.3634 0.0000 -4349.8683 -4343.1444 329585.6008 -4349.8683 -4343.1444 PRESSURE: 2511 -4492.72 -84.5105 -89.1683 -84.5105 -4464.42 -2.64055 -89.1683 -2.64055 -4088.46 GPRESSURE: 2511 -4475.8 -90.8395 -84.6724 -93.9716 -4456.21 -0.863917 -84.3922 -0.0892573 -4083.26 ENERGY: 2511 2585.0254 3618.9739 5560.1056 9.8984 -90705.7894 2267.9879 0.0000 0.0000 0.0000 -76663.7982 0.0000 -76663.7982 -76663.7982 0.0000 -4348.5359 -4338.4231 329585.6008 -4348.5359 -4338.4231 LINE MINIMIZER BRACKET: DX 0.000588466 0.00117693 DU -1.0106 2.56523 DUDX -2907.53 -352.478 4779.45 PRESSURE: 2512 -4486.63 -90.8639 -86.8567 -90.8639 -4465.16 -0.856237 -86.8567 -0.856237 -4096.79 GPRESSURE: 2512 -4475.44 -95.067 -84.8353 -97.7617 -4459.56 -0.156036 -84.5667 1.30097 -4093.04 ENERGY: 2512 2582.9462 3617.7111 5560.2909 9.8920 -90705.1523 2267.9102 0.0000 0.0000 0.0000 -76666.4019 0.0000 -76666.4019 -76666.4019 0.0000 -4349.5286 -4342.6818 329585.6008 -4349.5286 -4342.6818 LINE MINIMIZER BRACKET: DX 0.000117693 0.00105924 DU -0.0385309 2.60376 DUDX -352.478 159.163 4779.45 PRESSURE: 2513 -4486.55 -90.9784 -86.8156 -90.9784 -4465.19 -0.821584 -86.8156 -0.821584 -4096.97 GPRESSURE: 2513 -4475.43 -95.1428 -84.8399 -97.8312 -4459.61 -0.140464 -84.5705 1.32957 -4093.21 ENERGY: 2513 2582.9410 3617.6984 5560.2949 9.8924 -90705.1303 2267.9113 0.0000 0.0000 0.0000 -76666.3923 0.0000 -76666.3923 -76666.3923 0.0000 -4349.5720 -4342.7483 329585.6008 -4349.5720 -4342.7483 LINE MINIMIZER BRACKET: DX 1.92503e-05 0.00105924 DU -0.00958036 2.60376 DUDX 75.4391 159.163 4779.45 PRESSURE: 2514 -4486.63 -90.8639 -86.8567 -90.8639 -4465.16 -0.856237 -86.8567 -0.856237 -4096.79 GPRESSURE: 2514 -4475.44 -95.067 -84.8354 -97.7617 -4459.56 -0.156035 -84.5667 1.30098 -4093.04 ENERGY: 2514 2582.9462 3617.7111 5560.2909 9.8920 -90705.1523 2267.9102 0.0000 0.0000 0.0000 -76666.4019 0.0000 -76666.4019 -76666.4019 0.0000 -4349.5286 -4342.6818 329585.6008 -4349.5286 -4342.6818 LINE MINIMIZER REDUCING GRADIENT FROM 6131.89 TO 6.13189 PRESSURE: 2515 -4487.74 -93.4051 -83.9139 -93.4051 -4465.59 0.0658078 -83.9139 0.0658078 -4100.43 GPRESSURE: 2515 -4477.72 -96.2197 -81.7156 -98.7669 -4462.43 -0.66182 -81.0055 0.260713 -4095.12 ENERGY: 2515 2582.3851 3617.4836 5560.2035 9.7940 -90707.1242 2268.2417 0.0000 0.0000 0.0000 -76669.0163 0.0000 -76669.0163 -76669.0163 0.0000 -4351.2547 -4345.0939 329585.6008 -4351.2547 -4345.0939 PRESSURE: 2516 -4490.49 -95.8421 -80.8794 -95.8421 -4467.44 1.04423 -80.8794 1.04423 -4105.33 GPRESSURE: 2516 -4480.22 -97.2926 -78.5297 -99.6988 -4465.35 -1.08702 -77.3659 -0.705655 -4097.17 ENERGY: 2516 2582.8957 3617.5597 5560.1398 9.7126 -90709.1193 2268.6648 0.0000 0.0000 0.0000 -76670.1466 0.0000 -76670.1466 -76670.1466 0.0000 -4354.4221 -4347.5766 329585.6008 -4354.4221 -4347.5766 PRESSURE: 2517 -4500.71 -100.875 -74.8542 -100.875 -4475.66 2.72851 -74.8542 2.72851 -4119.56 GPRESSURE: 2517 -4485.62 -99.6996 -72.2757 -101.823 -4471.6 -2.12342 -70.175 -2.86069 -4101.76 ENERGY: 2517 2587.1462 3618.6242 5560.0836 9.6000 -90713.3831 2269.7974 0.0000 0.0000 0.0000 -76668.1316 0.0000 -76668.1316 -76668.1316 0.0000 -4365.3102 -4352.9925 329585.6008 -4365.3102 -4352.9925 LINE MINIMIZER BRACKET: DX 0.000543289 0.00108658 DU -1.13025 2.01496 DUDX -3451.97 -763.929 4657.13 PRESSURE: 2518 -4491.63 -96.5856 -79.9922 -96.5856 -4468.31 1.29038 -79.9922 1.29038 -4107.05 GPRESSURE: 2518 -4481.01 -97.6428 -77.6016 -100.011 -4466.27 -1.24305 -76.3045 -1.02485 -4097.81 ENERGY: 2518 2583.2471 3617.6392 5560.1257 9.6921 -90709.7462 2268.8060 0.0000 0.0000 0.0000 -76670.2363 0.0000 -76670.2363 -76670.2363 0.0000 -4355.6649 -4348.3627 329585.6008 -4355.6649 -4348.3627 LINE MINIMIZER BRACKET: DX 0.000158511 0.000928068 DU -0.0896778 2.10464 DUDX -763.929 23.0294 4657.13 PRESSURE: 2519 -4491.51 -96.5151 -80.0801 -96.5151 -4468.22 1.2617 -80.0801 1.2617 -4106.88 GPRESSURE: 2519 -4480.93 -97.6117 -77.6942 -99.9831 -4466.18 -1.23152 -76.4098 -0.997537 -4097.75 ENERGY: 2519 2583.2078 3617.6301 5560.1270 9.6941 -90709.6854 2268.7915 0.0000 0.0000 0.0000 -76670.2350 0.0000 -76670.2350 -76670.2350 0.0000 -4355.5374 -4348.2861 329585.6008 -4355.5374 -4348.2861 LINE MINIMIZER BRACKET: DX 1.58511e-05 0.000928068 DU -0.00127873 2.10464 DUDX -55.7531 23.0294 4657.13 PRESSURE: 2520 -4491.62 -96.5766 -80.0026 -96.5766 -4468.3 1.28732 -80.0026 1.28732 -4107.03 GPRESSURE: 2520 -4481.01 -97.6383 -77.6127 -100.006 -4466.26 -1.24168 -76.3169 -1.02182 -4097.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2520 2583.2427 3617.6382 5560.1258 9.6923 -90709.7411 2268.8043 0.0000 0.0000 0.0000 -76670.2378 0.0000 -76670.2378 -76670.2378 0.0000 -4355.6526 -4348.3560 329585.6008 -4355.6526 -4348.3560 LINE MINIMIZER BRACKET: DX 1.4091e-05 1.76006e-06 DU -0.0028217 0.00154297 DUDX -55.7531 14.2588 23.0294 PRESSURE: 2521 -4491.61 -96.5681 -80.0097 -96.5681 -4468.29 1.28602 -80.0097 1.28602 -4107.02 GPRESSURE: 2521 -4481 -97.6335 -77.6202 -100.002 -4466.25 -1.23936 -76.3253 -1.01833 -4097.79 ENERGY: 2521 2583.2391 3617.6374 5560.1259 9.6925 -90709.7346 2268.8031 0.0000 0.0000 0.0000 -76670.2367 0.0000 -76670.2367 -76670.2367 0.0000 -4355.6400 -4348.3480 329585.6008 -4355.6400 -4348.3480 LINE MINIMIZER BRACKET: DX 1.4091e-06 1.76006e-06 DU -0.00109832 0.00154297 DUDX 7.26081 14.2588 23.0294 PRESSURE: 2522 -4491.62 -96.5766 -80.0026 -96.5766 -4468.3 1.28731 -80.0026 1.28731 -4107.03 GPRESSURE: 2522 -4481.01 -97.6383 -77.6127 -100.006 -4466.26 -1.24168 -76.3169 -1.02182 -4097.8 ENERGY: 2522 2583.2427 3617.6382 5560.1258 9.6923 -90709.7411 2268.8043 0.0000 0.0000 0.0000 -76670.2378 0.0000 -76670.2378 -76670.2378 0.0000 -4355.6526 -4348.3560 329585.6008 -4355.6526 -4348.3560 LINE MINIMIZER REDUCING GRADIENT FROM 6077.15 TO 6.07715 PRESSURE: 2523 -4491.7 -99.3718 -79.6876 -99.3718 -4467.86 3.50005 -79.6876 3.50005 -4110.09 GPRESSURE: 2523 -4481.4 -99.444 -79.0291 -100.402 -4466.07 1.88816 -76.8154 2.02911 -4102.71 ENERGY: 2523 2583.9202 3617.4832 5560.0970 9.6384 -90713.1768 2269.2612 0.0000 0.0000 0.0000 -76672.7769 0.0000 -76672.7769 -76672.7769 0.0000 -4356.5511 -4350.0621 329585.6008 -4356.5511 -4350.0621 PRESSURE: 2524 -4493.15 -102.105 -79.4095 -102.105 -4468.75 5.64141 -79.4095 5.64141 -4114.39 GPRESSURE: 2524 -4481.81 -101.225 -80.5122 -100.756 -4465.88 4.95065 -77.3765 5.01717 -4107.6 ENERGY: 2524 2585.9574 3617.6711 5560.0911 9.6127 -90716.5340 2269.8050 0.0000 0.0000 0.0000 -76673.3967 0.0000 -76673.3967 -76673.3967 0.0000 -4358.7624 -4351.7653 329585.6008 -4358.7624 -4351.7653 PRESSURE: 2525 -4500.76 -107.566 -78.6805 -107.566 -4475.23 9.92412 -78.6805 9.92412 -4127.21 GPRESSURE: 2525 -4483.31 -104.9 -83.427 -101.592 -4466.19 11.1053 -78.4024 11.0137 -4117.86 ENERGY: 2525 2594.1138 3619.0764 5560.1480 9.6463 -90723.5385 2271.1659 0.0000 0.0000 0.0000 -76669.3881 0.0000 -76669.3881 -76669.3881 0.0000 -4367.7314 -4355.7881 329585.6008 -4367.7314 -4355.7881 LINE MINIMIZER BRACKET: DX 0.000549739 0.00109948 DU -0.61975 4.00853 DUDX -2826.39 429.342 6967.9 PRESSURE: 2526 -4492.85 -101.714 -79.4755 -101.714 -4468.54 5.31032 -79.4755 5.31032 -4113.72 GPRESSURE: 2526 -4481.74 -100.963 -80.3334 -100.69 -4465.9 4.4925 -77.326 4.56978 -4106.93 ENERGY: 2526 2585.5957 3617.6248 5560.0906 9.6145 -90716.0696 2269.7247 0.0000 0.0000 0.0000 -76673.4193 0.0000 -76673.4193 -76673.4193 0.0000 -4358.3724 -4351.5228 329585.6008 -4358.3724 -4351.5228 LINE MINIMIZER BRACKET: DX 0.000473929 7.58101e-05 DU -0.64244 0.0226901 DUDX -2826.39 -19.9577 429.342 PRESSURE: 2527 -4492.88 -101.752 -79.4623 -101.752 -4468.55 5.3406 -79.4623 5.3406 -4113.79 GPRESSURE: 2527 -4481.75 -100.988 -80.3446 -100.695 -4465.89 4.53538 -77.3244 4.6114 -4107 ENERGY: 2527 2585.6307 3617.6291 5560.0906 9.6143 -90716.1135 2269.7327 0.0000 0.0000 0.0000 -76673.4161 0.0000 -76673.4161 -76673.4161 0.0000 -4358.4071 -4351.5439 329585.6008 -4358.4071 -4351.5439 LINE MINIMIZER BRACKET: DX 0.000473929 7.58101e-06 DU -0.64244 0.00329043 DUDX -2826.39 -19.9577 24.9796 PRESSURE: 2528 -4492.86 -101.719 -79.4754 -101.719 -4468.54 5.3126 -79.4754 5.3126 -4113.73 GPRESSURE: 2528 -4481.74 -100.967 -80.3357 -100.692 -4465.89 4.49612 -77.3271 4.57315 -4106.94 ENERGY: 2528 2585.5991 3617.6252 5560.0906 9.6145 -90716.0713 2269.7255 0.0000 0.0000 0.0000 -76673.4163 0.0000 -76673.4163 -76673.4163 0.0000 -4358.3727 -4351.5219 329585.6008 -4358.3727 -4351.5219 LINE MINIMIZER BRACKET: DX 0.000473929 7.58101e-07 DU -0.64244 0.0030473 DUDX -2826.39 -19.9577 -15.4578 PRESSURE: 2529 -4492.85 -101.714 -79.4755 -101.714 -4468.54 5.31031 -79.4755 5.31031 -4113.72 GPRESSURE: 2529 -4481.74 -100.963 -80.3334 -100.69 -4465.9 4.49249 -77.326 4.56978 -4106.93 ENERGY: 2529 2585.5957 3617.6248 5560.0906 9.6145 -90716.0696 2269.7247 0.0000 0.0000 0.0000 -76673.4193 0.0000 -76673.4193 -76673.4193 0.0000 -4358.3724 -4351.5228 329585.6008 -4358.3724 -4351.5228 LINE MINIMIZER REDUCING GRADIENT FROM 5741.98 TO 5.74198 PRESSURE: 2530 -4490.22 -97.4649 -76.8139 -97.4649 -4467.9 1.20026 -76.8139 1.20026 -4108.43 GPRESSURE: 2530 -4481.59 -97.4029 -78.355 -96.7421 -4465.86 1.96359 -75.1037 2.93912 -4104.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2530 2584.8874 3617.7452 5560.0945 9.6339 -90717.8408 2269.6829 0.0000 0.0000 0.0000 -76675.7969 0.0000 -76675.7969 -76675.7969 0.0000 -4355.5176 -4350.5835 329585.6008 -4355.5176 -4350.5835 PRESSURE: 2531 -4488.94 -93.1902 -74.0519 -93.1902 -4468.68 -3.02645 -74.0519 -3.02645 -4104.53 GPRESSURE: 2531 -4481.51 -93.8502 -76.3096 -92.8055 -4466 -0.683075 -72.8091 1.19205 -4101.91 ENERGY: 2531 2585.4561 3618.2651 5560.1149 9.6731 -90719.6718 2269.7233 0.0000 0.0000 0.0000 -76676.4393 0.0000 -76676.4393 -76676.4393 0.0000 -4354.0503 -4349.8046 329585.6008 -4354.0503 -4349.8046 PRESSURE: 2532 -4490.56 -84.34 -68.38 -84.34 -4474.17 -11.5616 -68.38 -11.5616 -4100.64 GPRESSURE: 2532 -4481.68 -86.559 -72.1842 -84.7256 -4466.51 -6.03513 -68.1562 -2.36707 -4097.52 ENERGY: 2532 2590.4299 3620.5042 5560.2049 9.8107 -90723.3917 2270.0632 0.0000 0.0000 0.0000 -76672.3788 0.0000 -76672.3788 -76672.3788 0.0000 -4355.1232 -4348.5669 329585.6008 -4355.1232 -4348.5669 LINE MINIMIZER BRACKET: DX 0.000561378 0.00112276 DU -0.64243 4.06051 DUDX -2637.37 472.707 6723.81 PRESSURE: 2533 -4489.04 -93.8084 -74.4364 -93.8084 -4468.45 -2.39457 -74.4364 -2.39457 -4104.97 GPRESSURE: 2533 -4481.51 -94.3591 -76.5877 -93.3702 -4465.93 -0.282942 -73.1239 1.46196 -4102.21 ENERGY: 2533 2585.2933 3618.1641 5560.1109 9.6661 -90719.3794 2269.7122 0.0000 0.0000 0.0000 -76676.4329 0.0000 -76676.4329 -76676.4329 0.0000 -4354.1537 -4349.8838 329585.6008 -4354.1537 -4349.8838 LINE MINIMIZER BRACKET: DX 8.20511e-05 0.00112276 DU -0.0064748 4.06051 DUDX 17.5531 472.707 6723.81 PRESSURE: 2534 -4488.94 -93.1902 -74.0519 -93.1902 -4468.68 -3.02645 -74.0519 -3.02645 -4104.53 GPRESSURE: 2534 -4481.51 -93.8502 -76.3096 -92.8055 -4466 -0.683079 -72.8091 1.19205 -4101.91 ENERGY: 2534 2585.4561 3618.2651 5560.1149 9.6731 -90719.6718 2269.7233 0.0000 0.0000 0.0000 -76676.4393 0.0000 -76676.4393 -76676.4393 0.0000 -4354.0503 -4349.8046 329585.6008 -4354.0503 -4349.8046 LINE MINIMIZER REDUCING GRADIENT FROM 5980.26 TO 5.98026 PRESSURE: 2535 -4480 -98.1648 -76.0443 -98.1648 -4463.65 1.88854 -76.0443 1.88854 -4101.88 GPRESSURE: 2535 -4476.83 -98.9313 -77.4343 -98.3651 -4463.13 2.3687 -73.8449 5.53937 -4098.52 ENERGY: 2535 2583.8387 3618.3802 5560.0524 9.6872 -90720.6361 2269.8763 0.0000 0.0000 0.0000 -76678.8014 0.0000 -76678.8014 -76678.8014 0.0000 -4348.5111 -4346.1617 329585.6008 -4348.5111 -4346.1617 PRESSURE: 2536 -4472.4 -103.132 -77.9802 -103.132 -4460.01 6.79227 -77.9802 6.79227 -4100.65 GPRESSURE: 2536 -4472.09 -104.043 -78.5502 -103.944 -4460.29 5.42736 -74.856 9.89626 -4095.26 ENERGY: 2536 2583.3834 3618.8788 5560.0106 9.7193 -90721.5624 2270.1231 0.0000 0.0000 0.0000 -76679.4471 0.0000 -76679.4471 -76679.4471 0.0000 -4344.3502 -4342.5433 329585.6008 -4344.3502 -4342.5433 PRESSURE: 2537 -4462.09 -113.064 -81.9177 -113.064 -4457.13 16.3458 -81.9177 16.3458 -4102.47 GPRESSURE: 2537 -4463.23 -114.383 -80.9478 -115.216 -4454.9 11.3498 -77.0442 18.4033 -4089.16 ENERGY: 2537 2585.9769 3621.0265 5559.9897 9.8378 -90723.6524 2270.9150 0.0000 0.0000 0.0000 -76675.9065 0.0000 -76675.9065 -76675.9065 0.0000 -4340.5615 -4335.7658 329585.6008 -4340.5615 -4335.7658 LINE MINIMIZER BRACKET: DX 0.000521942 0.00104388 DU -0.645745 3.54068 DUDX -2890.51 213.616 6476.71 PRESSURE: 2538 -4473.06 -102.642 -77.7742 -102.642 -4460.25 6.31073 -77.7742 6.31073 -4100.69 GPRESSURE: 2538 -4472.53 -103.537 -78.4238 -103.392 -4460.51 5.13124 -74.7393 9.46866 -4095.56 ENERGY: 2538 2583.3765 3618.8117 5560.0139 9.7153 -90721.4387 2270.0941 0.0000 0.0000 0.0000 -76679.4273 0.0000 -76679.4273 -76679.4273 0.0000 -4344.6660 -4342.8663 329585.6008 -4344.6660 -4342.8663 LINE MINIMIZER BRACKET: DX 5.21942e-05 0.00104388 DU -0.0198542 3.54068 DUDX -97.736 213.616 6476.71 PRESSURE: 2539 -4472.52 -103.05 -77.9428 -103.05 -4460.05 6.70647 -77.9428 6.70647 -4100.65 GPRESSURE: 2539 -4472.17 -103.958 -78.527 -103.851 -4460.33 5.37417 -74.8347 9.82036 -4095.31 ENERGY: 2539 2583.3813 3618.8664 5560.0112 9.7186 -90721.5394 2270.1178 0.0000 0.0000 0.0000 -76679.4440 0.0000 -76679.4440 -76679.4440 0.0000 -4344.4049 -4342.6005 329585.6008 -4344.4049 -4342.6005 LINE MINIMIZER BRACKET: DX 9.385e-06 0.00104388 DU -0.00309657 3.54068 DUDX 157.62 213.616 6476.71 PRESSURE: 2540 -4472.4 -103.132 -77.9802 -103.132 -4460.01 6.79227 -77.9802 6.79227 -4100.65 GPRESSURE: 2540 -4472.09 -104.043 -78.5502 -103.944 -4460.29 5.42736 -74.856 9.89626 -4095.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540 2583.3834 3618.8788 5560.0106 9.7193 -90721.5624 2270.1231 0.0000 0.0000 0.0000 -76679.4471 0.0000 -76679.4471 -76679.4471 0.0000 -4344.3502 -4342.5433 329585.6008 -4344.3502 -4342.5433 LINE MINIMIZER REDUCING GRADIENT FROM 5760.07 TO 5.76007 PRESSURE: 2541 -4469.72 -101.407 -78.8709 -101.407 -4460.98 6.80442 -78.8709 6.80442 -4100.44 GPRESSURE: 2541 -4471.94 -100.805 -78.5196 -101.013 -4462.1 3.18793 -74.3985 7.82573 -4096.92 ENERGY: 2541 2583.0145 3618.7980 5559.8226 9.6941 -90723.5251 2270.5196 0.0000 0.0000 0.0000 -76681.6763 0.0000 -76681.6763 -76681.6763 0.0000 -4343.7141 -4343.6522 329585.6008 -4343.7141 -4343.6522 PRESSURE: 2542 -4468.43 -99.6386 -79.703 -99.6386 -4463.39 6.81394 -79.703 6.81394 -4101.55 GPRESSURE: 2542 -4471.88 -97.5408 -78.4786 -98.0583 -4464.06 0.965953 -73.909 5.75635 -4098.7 ENERGY: 2542 2583.9663 3619.0806 5559.6602 9.6969 -90725.5181 2271.0002 0.0000 0.0000 0.0000 -76682.1139 0.0000 -76682.1139 -76682.1139 0.0000 -4344.4565 -4344.8805 329585.6008 -4344.4565 -4344.8805 PRESSURE: 2543 -4470.59 -96.0525 -81.3019 -96.0525 -4472.73 6.80631 -81.3019 6.80631 -4107.94 GPRESSURE: 2543 -4472.66 -91.0219 -78.426 -92.1124 -4468.66 -3.46925 -72.9402 1.63271 -4102.81 ENERGY: 2543 2589.8411 3620.7363 5559.4121 9.7862 -90729.8999 2272.2294 0.0000 0.0000 0.0000 -76677.8947 0.0000 -76677.8947 -76677.8947 0.0000 -4350.4207 -4348.0397 329585.6008 -4350.4207 -4348.0397 LINE MINIMIZER BRACKET: DX 0.000542675 0.00108535 DU -0.437644 4.21917 DUDX -2506.38 755.849 7320.9 PRESSURE: 2544 -4468.61 -100.044 -79.4968 -100.044 -4462.67 6.80933 -79.4968 6.80933 -4101.15 GPRESSURE: 2544 -4471.88 -98.3066 -78.4809 -98.7491 -4463.57 1.49995 -74.0197 6.25192 -4098.25 ENERGY: 2544 2583.6149 3618.9789 5559.6971 9.6937 -90725.0254 2270.8761 0.0000 0.0000 0.0000 -76682.1647 0.0000 -76682.1647 -76682.1647 0.0000 -4344.1414 -4344.5638 329585.6008 -4344.1414 -4344.5638 LINE MINIMIZER BRACKET: DX 0.000411401 0.000131274 DU -0.488472 0.0508281 DUDX -2506.38 -34.3837 755.849 PRESSURE: 2545 -4468.59 -100.008 -79.5168 -100.008 -4462.73 6.8092 -79.5168 6.8092 -4101.19 GPRESSURE: 2545 -4471.88 -98.2342 -78.4794 -98.6844 -4463.62 1.44597 -74.0079 6.20231 -4098.3 ENERGY: 2545 2583.6466 3618.9881 5559.6934 9.6939 -90725.0777 2270.8882 0.0000 0.0000 0.0000 -76682.1675 0.0000 -76682.1675 -76682.1675 0.0000 -4344.1730 -4344.5994 329585.6008 -4344.1730 -4344.5994 LINE MINIMIZER BRACKET: DX 1.31274e-05 0.000118147 DU -0.0027757 0.0536038 DUDX -34.3837 44.6714 755.849 PRESSURE: 2546 -4468.59 -100.012 -79.5109 -100.012 -4462.73 6.80805 -79.5109 6.80805 -4101.19 GPRESSURE: 2546 -4471.88 -98.242 -78.4755 -98.6916 -4463.61 1.45005 -74.0048 6.20584 -4098.29 ENERGY: 2546 2583.6434 3618.9872 5559.6937 9.6939 -90725.0718 2270.8870 0.0000 0.0000 0.0000 -76682.1666 0.0000 -76682.1666 -76682.1666 0.0000 -4344.1690 -4344.5951 329585.6008 -4344.1690 -4344.5951 LINE MINIMIZER BRACKET: DX 1.31274e-06 0.000118147 DU -0.000901021 0.0536038 DUDX 36.7959 44.6714 755.849 PRESSURE: 2547 -4468.59 -100.008 -79.5168 -100.008 -4462.73 6.80921 -79.5168 6.80921 -4101.19 GPRESSURE: 2547 -4471.88 -98.2342 -78.4794 -98.6844 -4463.62 1.44597 -74.0079 6.20232 -4098.3 ENERGY: 2547 2583.6466 3618.9881 5559.6934 9.6939 -90725.0777 2270.8882 0.0000 0.0000 0.0000 -76682.1675 0.0000 -76682.1675 -76682.1675 0.0000 -4344.1730 -4344.5994 329585.6008 -4344.1730 -4344.5994 LINE MINIMIZER REDUCING GRADIENT FROM 4838.72 TO 4.83872 PRESSURE: 2548 -4472.09 -101.424 -77.8426 -101.424 -4468.17 2.43293 -77.8426 2.43293 -4099.2 GPRESSURE: 2548 -4474.2 -98.5999 -77.6065 -99.1291 -4466.2 -0.953444 -72.8457 3.69267 -4098.33 ENERGY: 2548 2584.1170 3619.2192 5559.4565 9.6577 -90728.0812 2271.1487 0.0000 0.0000 0.0000 -76684.4822 0.0000 -76684.4822 -76684.4822 0.0000 -4346.4861 -4346.2437 329585.6008 -4346.4861 -4346.2437 PRESSURE: 2549 -4476.78 -102.806 -76.1623 -102.806 -4474.68 -1.96721 -76.1623 -1.96721 -4098.49 GPRESSURE: 2549 -4476.66 -98.9471 -76.7439 -99.549 -4468.81 -3.35939 -71.6949 1.1828 -4098.68 ENERGY: 2549 2585.3983 3619.7001 5559.2369 9.6431 -90731.1958 2271.4792 0.0000 0.0000 0.0000 -76685.7384 0.0000 -76685.7384 -76685.7384 0.0000 -4349.9827 -4348.0499 329585.6008 -4349.9827 -4348.0499 PRESSURE: 2550 -4489.31 -105.614 -72.8219 -105.614 -4491.08 -10.909 -72.8219 -10.909 -4100.15 GPRESSURE: 2550 -4481.6 -99.7213 -75.1129 -100.479 -4474.3 -8.24868 -69.4595 -3.92539 -4099.53 TIMING: 2550 CPU: 25.6481, 0.00966308/step Wall: 25.6481, 0.00966306/step, 0.00389206 hours remaining, 3640.230469 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 2590.3958 3621.4113 5558.8495 9.6786 -90737.4702 2272.3627 0.0000 0.0000 0.0000 -76684.7724 0.0000 -76684.7724 -76684.7724 0.0000 -4360.1780 -4351.8130 329585.6008 -4360.1780 -4351.8130 LINE MINIMIZER BRACKET: DX 0.000592672 0.00118534 DU -1.2562 0.965955 DUDX -2937.27 -1030.73 2804.94 PRESSURE: 2551 -4479.9 -103.643 -75.2192 -103.643 -4478.84 -4.45822 -75.2192 -4.45822 -4098.63 GPRESSURE: 2551 -4478.08 -99.2118 -76.2668 -99.8556 -4470.35 -4.72803 -71.0539 -0.244808 -4098.99 ENERGY: 2551 2586.4668 3620.0773 5559.1218 9.6443 -90732.9882 2271.6954 0.0000 0.0000 0.0000 -76685.9827 0.0000 -76685.9827 -76685.9827 0.0000 -4352.4551 -4349.1370 329585.6008 -4352.4551 -4349.1370 LINE MINIMIZER BRACKET: DX 0.000330987 0.000854358 DU -0.24434 1.21029 DUDX -1030.73 36.2651 2804.94 PRESSURE: 2552 -4479.57 -103.554 -75.2995 -103.554 -4478.37 -4.20037 -75.2995 -4.20037 -4098.58 GPRESSURE: 2552 -4477.93 -99.1815 -76.3007 -99.8204 -4470.15 -4.58246 -71.1031 -0.0933627 -4098.93 ENERGY: 2552 2586.3485 3620.0361 5559.1330 9.6439 -90732.7905 2271.6727 0.0000 0.0000 0.0000 -76685.9563 0.0000 -76685.9563 -76685.9563 0.0000 -4352.1714 -4349.0062 329585.6008 -4352.1714 -4349.0062 LINE MINIMIZER BRACKET: DX 3.30987e-05 0.000854358 DU -0.0264321 1.21029 DUDX -70.6084 36.2651 2804.94 PRESSURE: 2553 -4479.87 -103.634 -75.2321 -103.634 -4478.8 -4.4295 -75.2321 -4.4295 -4098.62 GPRESSURE: 2553 -4478.07 -99.208 -76.2756 -99.8516 -4470.33 -4.71092 -71.0634 -0.22673 -4098.98 ENERGY: 2553 2586.4548 3620.0731 5559.1229 9.6442 -90732.9694 2271.6931 0.0000 0.0000 0.0000 -76685.9812 0.0000 -76685.9812 -76685.9812 0.0000 -4352.4277 -4349.1253 329585.6008 -4352.4277 -4349.1253 LINE MINIMIZER BRACKET: DX 3.30987e-06 0.000854358 DU -0.00147374 1.21029 DUDX 25.5674 36.2651 2804.94 PRESSURE: 2554 -4479.9 -103.643 -75.2192 -103.643 -4478.84 -4.45822 -75.2192 -4.45822 -4098.63 GPRESSURE: 2554 -4478.08 -99.2118 -76.2668 -99.8556 -4470.35 -4.72804 -71.0539 -0.244808 -4098.99 ENERGY: 2554 2586.4668 3620.0773 5559.1218 9.6443 -90732.9882 2271.6954 0.0000 0.0000 0.0000 -76685.9827 0.0000 -76685.9827 -76685.9827 0.0000 -4352.4551 -4349.1370 329585.6008 -4352.4551 -4349.1370 LINE MINIMIZER REDUCING GRADIENT FROM 6683.55 TO 6.68355 PRESSURE: 2555 -4480.51 -107.637 -75.1216 -107.637 -4483.33 -2.57678 -75.1216 -2.57678 -4108.18 GPRESSURE: 2555 -4475.5 -104.789 -76.994 -105.074 -4472.63 -1.09822 -71.7511 3.73625 -4104.36 ENERGY: 2555 2585.6634 3620.4044 5558.9009 9.6296 -90735.6343 2272.5122 0.0000 0.0000 0.0000 -76688.5239 0.0000 -76688.5239 -76688.5239 0.0000 -4357.3394 -4350.8316 329585.6008 -4357.3394 -4350.8316 PRESSURE: 2556 -4482.64 -111.609 -75.1027 -111.609 -4489.22 -0.710711 -75.1027 -0.710711 -4119.17 GPRESSURE: 2556 -4473.03 -110.379 -77.8244 -110.297 -4474.9 2.53663 -72.5434 7.73104 -4109.86 ENERGY: 2556 2586.0312 3621.0755 5558.6949 9.6297 -90738.2938 2273.4307 0.0000 0.0000 0.0000 -76689.4318 0.0000 -76689.4318 -76689.4318 0.0000 -4363.6757 -4352.5997 329585.6008 -4363.6757 -4352.5997 PRESSURE: 2557 -4491.52 -119.574 -74.9809 -119.574 -4505.59 3.04537 -74.9809 3.04537 -4145.72 GPRESSURE: 2557 -4468.49 -121.665 -79.4808 -120.839 -4479.82 9.88179 -74.133 15.7875 -4121.53 ENERGY: 2557 2590.2965 3623.4509 5558.3271 9.6744 -90743.8721 2275.5950 0.0000 0.0000 0.0000 -76686.5282 0.0000 -76686.5282 -76686.5282 0.0000 -4380.9433 -4356.6143 329585.6008 -4380.9433 -4356.6143 LINE MINIMIZER BRACKET: DX 0.00049875 0.0009975 DU -0.907861 2.90357 DUDX -3502.45 -306.243 6151.48 PRESSURE: 2558 -4483.26 -112.406 -75.1194 -112.406 -4490.52 -0.328673 -75.1194 -0.328673 -4121.52 GPRESSURE: 2558 -4472.56 -111.5 -78.0143 -111.343 -4475.31 3.27434 -72.727 8.53898 -4110.96 ENERGY: 2558 2586.2456 3621.2510 5558.6554 9.6315 -90738.8115 2273.6271 0.0000 0.0000 0.0000 -76689.4008 0.0000 -76689.4008 -76689.4008 0.0000 -4365.0982 -4352.9447 329585.6008 -4365.0982 -4352.9447 LINE MINIMIZER BRACKET: DX 0.00049875 9.975e-05 DU -0.907861 0.0310274 DUDX -3502.45 -306.243 335.09 PRESSURE: 2559 -4482.79 -111.812 -75.1179 -111.812 -4489.53 -0.616361 -75.1179 -0.616361 -4119.74 GPRESSURE: 2559 -4472.91 -110.662 -77.8821 -110.561 -4475 2.71903 -72.5996 7.93174 -4110.13 ENERGY: 2559 2586.0800 3621.1178 5558.6850 9.6301 -90738.4172 2273.4791 0.0000 0.0000 0.0000 -76689.4252 0.0000 -76689.4252 -76689.4252 0.0000 -4364.0173 -4352.6795 329585.6008 -4364.0173 -4352.6795 LINE MINIMIZER BRACKET: DX 0.00049875 2.47432e-05 DU -0.907861 0.00655819 DUDX -3502.45 -306.243 -147.37 PRESSURE: 2560 -4482.64 -111.609 -75.1027 -111.609 -4489.22 -0.710713 -75.1027 -0.710713 -4119.17 GPRESSURE: 2560 -4473.03 -110.379 -77.8244 -110.297 -4474.9 2.53662 -72.5434 7.73105 -4109.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560 2586.0312 3621.0755 5558.6949 9.6297 -90738.2938 2273.4307 0.0000 0.0000 0.0000 -76689.4318 0.0000 -76689.4318 -76689.4318 0.0000 -4363.6757 -4352.5997 329585.6008 -4363.6757 -4352.5997 LINE MINIMIZER REDUCING GRADIENT FROM 6869.72 TO 6.86972 PRESSURE: 2561 -4483.64 -105.793 -75.5237 -105.793 -4490.88 -2.60135 -75.5237 -2.60135 -4115.65 GPRESSURE: 2561 -4473.75 -106.941 -77.1517 -106.071 -4478.28 -0.131454 -72.8818 5.51347 -4107.02 ENERGY: 2561 2584.6597 3620.5300 5558.5280 9.6114 -90739.5299 2274.2480 0.0000 0.0000 0.0000 -76691.9529 0.0000 -76691.9529 -76691.9529 0.0000 -4363.3904 -4353.0162 329585.6008 -4363.3904 -4353.0162 PRESSURE: 2562 -4486.23 -99.778 -75.871 -99.778 -4494.27 -4.5034 -75.871 -4.5034 -4113.49 GPRESSURE: 2562 -4474.65 -103.334 -76.4306 -101.678 -4481.93 -2.76434 -73.1728 3.32766 -4104.24 ENERGY: 2562 2584.6529 3620.3714 5558.3817 9.6165 -90740.8566 2275.1743 0.0000 0.0000 0.0000 -76692.6599 0.0000 -76692.6599 -76692.6599 0.0000 -4364.6650 -4353.6081 329585.6008 -4364.6650 -4353.6081 PRESSURE: 2563 -4496.07 -87.6672 -76.8374 -87.6672 -4505.35 -8.56236 -76.8374 -8.56236 -4113.59 GPRESSURE: 2563 -4476.9 -96.1282 -75.3292 -92.8995 -4489.26 -8.18875 -74.0819 -1.2104 -4099.12 ENERGY: 2563 2588.7477 3621.2156 5558.1507 9.6957 -90743.6097 2277.3764 0.0000 0.0000 0.0000 -76688.4235 0.0000 -76688.4235 -76688.4235 0.0000 -4371.6725 -4355.0905 329585.6008 -4371.6725 -4355.0905 LINE MINIMIZER BRACKET: DX 0.000503551 0.0010071 DU -0.706993 4.23638 DUDX -3206.14 471.21 7886.5 PRESSURE: 2564 -4485.88 -100.542 -75.8271 -100.542 -4493.74 -4.22612 -75.8271 -4.22612 -4113.69 GPRESSURE: 2564 -4474.58 -103.792 -76.5205 -102.238 -4481.46 -2.39743 -73.1349 3.63753 -4104.59 ENERGY: 2564 2584.5787 3620.3701 5558.3989 9.6146 -90740.7001 2275.0518 0.0000 0.0000 0.0000 -76692.6861 0.0000 -76692.6861 -76692.6861 0.0000 -4364.4372 -4353.5416 329585.6008 -4364.4372 -4353.5416 LINE MINIMIZER BRACKET: DX 0.000440284 6.32665e-05 DU -0.733283 0.0262894 DUDX -3206.14 8.25474 471.21 PRESSURE: 2565 -4485.58 -101.053 -75.8017 -101.053 -4493.41 -4.05483 -75.8017 -4.05483 -4113.84 GPRESSURE: 2565 -4474.48 -104.091 -76.5866 -102.604 -4481.14 -2.16203 -73.1144 3.8327 -4104.83 ENERGY: 2565 2584.5398 3620.3727 5558.4111 9.6135 -90740.5807 2274.9675 0.0000 0.0000 0.0000 -76692.6760 0.0000 -76692.6760 -76692.6760 0.0000 -4364.2797 -4353.4835 329585.6008 -4364.2797 -4353.4835 LINE MINIMIZER BRACKET: DX 4.40284e-05 6.32665e-05 DU -0.0101107 0.0262894 DUDX -313.841 8.25474 471.21 PRESSURE: 2566 -4485.84 -100.592 -75.8265 -100.592 -4493.7 -4.21292 -75.8265 -4.21292 -4113.71 GPRESSURE: 2566 -4474.57 -103.821 -76.5286 -102.273 -4481.42 -2.37784 -73.1345 3.65303 -4104.61 ENERGY: 2566 2584.5743 3620.3702 5558.4001 9.6145 -90740.6871 2275.0433 0.0000 0.0000 0.0000 -76692.6847 0.0000 -76692.6847 -76692.6847 0.0000 -4364.4196 -4353.5344 329585.6008 -4364.4196 -4353.5344 LINE MINIMIZER BRACKET: DX 4.40284e-06 6.32665e-05 DU -0.0014916 0.0262894 DUDX -24.0231 8.25474 471.21 PRESSURE: 2567 -4485.87 -100.547 -75.8284 -100.547 -4493.74 -4.22704 -75.8284 -4.22704 -4113.7 GPRESSURE: 2567 -4474.58 -103.795 -76.5225 -102.241 -4481.45 -2.39765 -73.1362 3.63683 -4104.59 ENERGY: 2567 2584.5782 3620.3701 5558.3990 9.6146 -90740.7007 2275.0509 0.0000 0.0000 0.0000 -76692.6879 0.0000 -76692.6879 -76692.6879 0.0000 -4364.4376 -4353.5431 329585.6008 -4364.4376 -4353.5431 LINE MINIMIZER BRACKET: DX 3.96256e-06 4.40284e-07 DU -0.00325828 0.00176668 DUDX -24.0231 5.02169 8.25474 LINE MINIMIZER REDUCING GRADIENT FROM 5275.79 TO 5.27579 PRESSURE: 2568 -4483.64 -102.929 -76.0609 -102.929 -4487.12 -2.06741 -76.0609 -2.06741 -4106 GPRESSURE: 2568 -4475.25 -105.535 -75.9855 -103.171 -4477.34 -1.58241 -73.7324 4.66606 -4102.29 ENERGY: 2568 2584.0656 3619.9658 5558.3014 9.6148 -90742.3422 2275.5151 0.0000 0.0000 0.0000 -76694.8795 0.0000 -76694.8795 -76694.8795 0.0000 -4358.9215 -4351.6269 329585.6008 -4358.9215 -4351.6269 PRESSURE: 2569 -4482.82 -105.289 -76.3188 -105.289 -4481.64 0.184623 -76.3188 0.184623 -4099.45 GPRESSURE: 2569 -4476.2 -107.263 -75.4677 -104.087 -4473.23 -0.661547 -74.3532 5.80018 -4100.05 ENERGY: 2569 2584.5382 3619.8983 5558.2274 9.6485 -90744.0408 2276.0674 0.0000 0.0000 0.0000 -76695.6609 0.0000 -76695.6609 -76695.6609 0.0000 -4354.6384 -4349.8273 329585.6008 -4354.6384 -4349.8273 PRESSURE: 2570 -4484.67 -109.983 -76.7253 -109.983 -4474.52 4.44153 -76.7253 4.44153 -4089.85 GPRESSURE: 2570 -4478.22 -110.736 -74.3539 -105.918 -4465.4 0.982777 -75.4954 7.84273 -4095.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2570 2588.4395 3620.7737 5558.1504 9.8163 -90747.5435 2277.4527 0.0000 0.0000 0.0000 -76692.9109 0.0000 -76692.9109 -76692.9109 0.0000 -4349.6795 -4346.4889 329585.6008 -4349.6795 -4346.4889 LINE MINIMIZER BRACKET: DX 0.000556341 0.00111268 DU -0.781425 2.75006 DUDX -2719.78 -158.603 4989.33 PRESSURE: 2571 -4482.79 -105.798 -76.3935 -105.798 -4480.71 0.608399 -76.3935 0.608399 -4098.31 GPRESSURE: 2571 -4476.39 -107.648 -75.3898 -104.307 -4472.44 -0.499793 -74.4976 6.00031 -4099.64 ENERGY: 2571 2584.7509 3619.9252 5558.2155 9.6593 -90744.3942 2276.1888 0.0000 0.0000 0.0000 -76695.6545 0.0000 -76695.6545 -76695.6545 0.0000 -4353.9373 -4349.4891 329585.6008 -4353.9373 -4349.4891 LINE MINIMIZER BRACKET: DX 0.000556341 0.000111268 DU -0.781425 0.00644436 DUDX -2719.78 -158.603 354.34 PRESSURE: 2572 -4482.8 -105.483 -76.3467 -105.483 -4481.28 0.352189 -76.3467 0.352189 -4099.01 GPRESSURE: 2572 -4476.26 -107.412 -75.4399 -104.175 -4472.93 -0.589303 -74.4061 5.88637 -4099.88 ENERGY: 2572 2584.6116 3619.9066 5558.2230 9.6523 -90744.1584 2276.1114 0.0000 0.0000 0.0000 -76695.6536 0.0000 -76695.6536 -76695.6536 0.0000 -4354.3623 -4349.6891 329585.6008 -4354.3623 -4349.6891 LINE MINIMIZER BRACKET: DX 0.000556341 4.07524e-05 DU -0.781425 0.00738073 DUDX -2719.78 -158.603 29.2981 PRESSURE: 2573 -4482.81 -105.334 -76.3191 -105.334 -4481.55 0.227377 -76.3191 0.227377 -4099.35 GPRESSURE: 2573 -4476.21 -107.297 -75.4551 -104.107 -4473.15 -0.641191 -74.3595 5.82298 -4100.02 ENERGY: 2573 2584.5549 3619.9001 5558.2264 9.6494 -90744.0642 2276.0776 0.0000 0.0000 0.0000 -76695.6558 0.0000 -76695.6558 -76695.6558 0.0000 -4354.5686 -4349.7902 329585.6008 -4354.5686 -4349.7902 LINE MINIMIZER BRACKET: DX 0.000556341 9.51306e-06 DU -0.781425 0.00512387 DUDX -2719.78 -158.603 -114.721 PRESSURE: 2574 -4482.82 -105.289 -76.3188 -105.289 -4481.64 0.184622 -76.3188 0.184622 -4099.45 GPRESSURE: 2574 -4476.2 -107.263 -75.4677 -104.087 -4473.23 -0.661551 -74.3532 5.80018 -4100.05 ENERGY: 2574 2584.5382 3619.8983 5558.2274 9.6485 -90744.0408 2276.0674 0.0000 0.0000 0.0000 -76695.6609 0.0000 -76695.6609 -76695.6609 0.0000 -4354.6384 -4349.8273 329585.6008 -4354.6384 -4349.8273 LINE MINIMIZER REDUCING GRADIENT FROM 4770.47 TO 4.77047 PRESSURE: 2575 -4481.13 -106.211 -76.1512 -106.211 -4481.02 -0.800901 -76.1512 -0.800901 -4107.76 GPRESSURE: 2575 -4476.27 -106.978 -76.3956 -103.906 -4473.62 -1.60367 -75.2093 4.35888 -4105.71 ENERGY: 2575 2584.7995 3620.5108 5558.1943 9.6808 -90747.7635 2276.8287 0.0000 0.0000 0.0000 -76697.7494 0.0000 -76697.7494 -76697.7494 0.0000 -4356.6345 -4351.8681 329585.6008 -4356.6345 -4351.8681 PRESSURE: 2576 -4480.48 -106.977 -75.888 -106.977 -4481.46 -1.76563 -75.888 -1.76563 -4117.09 GPRESSURE: 2576 -4476.41 -106.542 -77.2257 -103.572 -4474.07 -2.50128 -75.9764 2.96101 -4111.45 ENERGY: 2576 2586.1160 3621.4044 5558.1770 9.7308 -90751.4941 2277.6678 0.0000 0.0000 0.0000 -76698.3982 0.0000 -76698.3982 -76698.3982 0.0000 -4359.6775 -4353.9784 329585.6008 -4359.6775 -4353.9784 PRESSURE: 2577 -4482.38 -108.545 -75.6401 -108.545 -4485.83 -3.77128 -75.6401 -3.77128 -4138.98 GPRESSURE: 2577 -4477 -105.748 -79.1638 -102.962 -4475.43 -4.2964 -77.7841 0.142526 -4123.26 ENERGY: 2577 2591.9176 3624.0345 5558.1893 9.8827 -90759.1262 2279.5925 0.0000 0.0000 0.0000 -76695.5095 0.0000 -76695.5095 -76695.5095 0.0000 -4369.0637 -4358.5628 329585.6008 -4369.0637 -4358.5628 LINE MINIMIZER BRACKET: DX 0.000585475 0.00117095 DU -0.648836 2.88869 DUDX -2366.09 42.9122 4883.21 PRESSURE: 2578 -4480.5 -106.919 -75.9088 -106.919 -4481.36 -1.66816 -75.9088 -1.66816 -4116.11 GPRESSURE: 2578 -4476.4 -106.605 -77.1371 -103.623 -4474.02 -2.41226 -75.8956 3.10142 -4110.87 ENERGY: 2578 2585.9368 3621.3024 5558.1780 9.7250 -90751.1202 2277.5803 0.0000 0.0000 0.0000 -76698.3978 0.0000 -76698.3978 -76698.3978 0.0000 -4359.3256 -4353.7648 329585.6008 -4359.3256 -4353.7648 LINE MINIMIZER BRACKET: DX 5.85475e-05 0.00117095 DU -0.000444492 2.88869 DUDX -198.213 42.9122 4883.21 PRESSURE: 2579 -4480.49 -106.95 -75.893 -106.95 -4481.41 -1.72384 -75.893 -1.72384 -4116.66 GPRESSURE: 2579 -4476.41 -106.567 -77.1839 -103.592 -4474.04 -2.46296 -75.9378 3.02094 -4111.19 ENERGY: 2579 2586.0386 3621.3607 5558.1774 9.7283 -90751.3280 2277.6305 0.0000 0.0000 0.0000 -76698.3925 0.0000 -76698.3925 -76698.3925 0.0000 -4359.5182 -4353.8793 329585.6008 -4359.5182 -4353.8793 LINE MINIMIZER BRACKET: DX 2.48732e-05 0.00117095 DU -0.00567439 2.88869 DUDX -59.5022 42.9122 4883.21 PRESSURE: 2580 -4480.48 -106.974 -75.8901 -106.974 -4481.46 -1.76112 -75.8901 -1.76112 -4117.05 GPRESSURE: 2580 -4476.41 -106.545 -77.223 -103.574 -4474.07 -2.49733 -75.9741 2.96747 -4111.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2580 2586.1082 3621.4000 5558.1770 9.7305 -90751.4776 2277.6640 0.0000 0.0000 0.0000 -76698.3979 0.0000 -76698.3979 -76698.3979 0.0000 -4359.6616 -4353.9686 329585.6008 -4359.6616 -4353.9686 LINE MINIMIZER BRACKET: DX 2.48732e-06 0.00117095 DU -0.000262521 2.88869 DUDX 32.6641 42.9122 4883.21 PRESSURE: 2581 -4480.48 -106.977 -75.888 -106.977 -4481.46 -1.76563 -75.888 -1.76563 -4117.09 GPRESSURE: 2581 -4476.41 -106.542 -77.2257 -103.572 -4474.07 -2.50127 -75.9764 2.961 -4111.45 ENERGY: 2581 2586.1160 3621.4044 5558.1770 9.7308 -90751.4941 2277.6678 0.0000 0.0000 0.0000 -76698.3982 0.0000 -76698.3982 -76698.3982 0.0000 -4359.6775 -4353.9784 329585.6008 -4359.6775 -4353.9784 LINE MINIMIZER REDUCING GRADIENT FROM 6206.17 TO 6.20617 PRESSURE: 2582 -4477.53 -104.562 -79.6136 -104.562 -4480.02 -1.65531 -79.6136 -1.65531 -4109.16 GPRESSURE: 2582 -4474.82 -103.86 -80.3634 -101.251 -4474.77 -2.80752 -79.0981 2.11636 -4101.89 ENERGY: 2582 2586.6767 3621.5839 5558.0994 9.7374 -90755.3878 2278.5519 0.0000 0.0000 0.0000 -76700.7386 0.0000 -76700.7386 -76700.7386 0.0000 -4355.5723 -4350.4952 329585.6008 -4355.5723 -4350.4952 PRESSURE: 2583 -4475.91 -102.201 -83.2934 -102.201 -4480.18 -1.57609 -83.2934 -1.57609 -4102.77 GPRESSURE: 2583 -4473.26 -101.25 -83.4518 -99.0082 -4475.73 -3.12736 -82.1837 1.25987 -4092.62 ENERGY: 2583 2588.2801 3622.0932 5558.0391 9.7615 -90759.4101 2279.5461 0.0000 0.0000 0.0000 -76701.6901 0.0000 -76701.6901 -76701.6901 0.0000 -4352.9506 -4347.2021 329585.6008 -4352.9506 -4347.2021 PRESSURE: 2584 -4476.81 -97.3004 -90.6172 -97.3004 -4484.54 -1.50091 -90.6172 -1.50091 -4094.06 GPRESSURE: 2584 -4470.43 -95.8964 -89.6405 -94.3793 -4477.64 -3.79897 -88.3415 -0.518911 -4074.38 ENERGY: 2584 2594.6275 3624.1015 5557.9710 9.8619 -90767.5555 2281.8857 0.0000 0.0000 0.0000 -76699.1078 0.0000 -76699.1078 -76699.1078 0.0000 -4351.8031 -4340.8200 329585.6008 -4351.8031 -4340.8200 LINE MINIMIZER BRACKET: DX 0.000498484 0.000996967 DU -0.951567 2.58232 DUDX -3277.17 -334.141 5609.61 PRESSURE: 2585 -4475.76 -101.746 -83.9971 -101.746 -4480.31 -1.55503 -83.9971 -1.55503 -4101.63 GPRESSURE: 2585 -4472.97 -100.747 -84.04 -98.5768 -4475.86 -3.18513 -82.7685 1.09518 -4090.75 ENERGY: 2585 2588.7261 3622.2346 5558.0292 9.7684 -90760.1983 2279.7585 0.0000 0.0000 0.0000 -76701.6814 0.0000 -76701.6814 -76701.6814 0.0000 -4352.5666 -4346.5287 329585.6008 -4352.5666 -4346.5287 LINE MINIMIZER BRACKET: DX 0.000498484 9.96967e-05 DU -0.951567 0.00873418 DUDX -3277.17 -334.141 256.763 PRESSURE: 2586 -4475.84 -102.02 -83.5792 -102.02 -4480.23 -1.56329 -83.5792 -1.56329 -4102.31 GPRESSURE: 2586 -4473.14 -101.053 -83.6921 -98.8365 -4475.79 -3.14614 -82.422 1.19999 -4091.88 ENERGY: 2586 2588.4518 3622.1477 5558.0351 9.7642 -90759.7221 2279.6297 0.0000 0.0000 0.0000 -76701.6937 0.0000 -76701.6937 -76701.6937 0.0000 -4352.7919 -4346.9353 329585.6008 -4352.7919 -4346.9353 LINE MINIMIZER BRACKET: DX 3.94936e-05 6.02031e-05 DU -0.00360791 0.0123421 DUDX -334.141 -100.123 256.763 PRESSURE: 2587 -4475.83 -101.975 -83.6474 -101.975 -4480.25 -1.56215 -83.6474 -1.56215 -4102.2 GPRESSURE: 2587 -4473.12 -101.003 -83.7494 -98.7939 -4475.81 -3.15355 -82.4784 1.18221 -4091.7 ENERGY: 2587 2588.4957 3622.1616 5558.0341 9.7648 -90759.8061 2279.6507 0.0000 0.0000 0.0000 -76701.6991 0.0000 -76701.6991 -76701.6991 0.0000 -4352.7605 -4346.8755 329585.6008 -4352.7605 -4346.8755 LINE MINIMIZER BRACKET: DX 9.87728e-06 5.03258e-05 DU -0.00537554 0.0177176 DUDX -100.123 -41.6833 256.763 PRESSURE: 2588 -4475.81 -101.949 -83.674 -101.949 -4480.25 -1.56264 -83.674 -1.56264 -4102.14 GPRESSURE: 2588 -4473.09 -100.975 -83.7702 -98.7703 -4475.81 -3.15731 -82.4993 1.17285 -4091.61 ENERGY: 2588 2588.5183 3622.1687 5558.0336 9.7652 -90759.8396 2279.6614 0.0000 0.0000 0.0000 -76701.6924 0.0000 -76701.6924 -76701.6924 0.0000 -4352.7338 -4346.8344 329585.6008 -4352.7338 -4346.8344 LINE MINIMIZER BRACKET: DX 9.87728e-06 5.03258e-06 DU -0.00537554 0.00676805 DUDX -100.123 -41.6833 -11.8661 PRESSURE: 2589 -4475.83 -101.975 -83.6474 -101.975 -4480.25 -1.56215 -83.6474 -1.56215 -4102.2 GPRESSURE: 2589 -4473.12 -101.003 -83.7494 -98.7939 -4475.81 -3.15353 -82.4784 1.1822 -4091.7 ENERGY: 2589 2588.4957 3622.1616 5558.0341 9.7648 -90759.8061 2279.6507 0.0000 0.0000 0.0000 -76701.6991 0.0000 -76701.6991 -76701.6991 0.0000 -4352.7605 -4346.8755 329585.6008 -4352.7605 -4346.8755 LINE MINIMIZER REDUCING GRADIENT FROM 6099.19 TO 6.09919 PRESSURE: 2590 -4471.07 -102.773 -84.7722 -102.773 -4471.49 0.85832 -84.7722 0.85832 -4096.16 GPRESSURE: 2590 -4470.78 -101.745 -82.6406 -99.0818 -4472.02 -2.45323 -81.7232 1.43495 -4090.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2590 2587.1685 3621.7574 5557.8480 9.7373 -90761.1265 2280.5525 0.0000 0.0000 0.0000 -76704.0630 0.0000 -76704.0630 -76704.0630 0.0000 -4346.2411 -4344.3288 329585.6008 -4346.2411 -4344.3288 PRESSURE: 2591 -4467.78 -103.441 -85.9423 -103.441 -4464.31 3.29408 -85.9423 3.29408 -4091.55 GPRESSURE: 2591 -4468.63 -102.368 -81.5815 -99.2506 -4468.46 -1.70941 -81.0153 1.72355 -4088.85 ENERGY: 2591 2586.7993 3621.6321 5557.6802 9.7327 -90762.6131 2281.5670 0.0000 0.0000 0.0000 -76705.2017 0.0000 -76705.2017 -76705.2017 0.0000 -4341.2103 -4341.9799 329585.6008 -4341.2103 -4341.9799 PRESSURE: 2592 -4464.82 -104.738 -88.2108 -104.738 -4453.86 8.09912 -88.2108 8.09912 -4086.13 GPRESSURE: 2592 -4464.14 -103.607 -79.4293 -99.5663 -4461.15 -0.211822 -79.5298 2.295 -4086.27 ENERGY: 2592 2588.9495 3622.2186 5557.4001 9.7927 -90765.5240 2283.9567 0.0000 0.0000 0.0000 -76703.2065 0.0000 -76703.2065 -76703.2065 0.0000 -4334.9356 -4337.1868 329585.6008 -4334.9356 -4337.1868 LINE MINIMIZER BRACKET: DX 0.000505557 0.00101111 DU -1.13869 1.99513 DUDX -3459.11 -804.589 4564.82 PRESSURE: 2593 -4467.05 -103.665 -86.306 -103.665 -4462.44 3.97001 -86.306 3.97001 -4090.47 GPRESSURE: 2593 -4467.99 -102.578 -81.303 -99.3298 -4467.39 -1.51409 -80.8327 1.78187 -4088.5 ENERGY: 2593 2586.8718 3621.6479 5557.6351 9.7357 -90763.0378 2281.8827 0.0000 0.0000 0.0000 -76705.2646 0.0000 -76705.2646 -76705.2646 0.0000 -4339.9871 -4341.2930 329585.6008 -4339.9871 -4341.2930 LINE MINIMIZER BRACKET: DX 0.000146435 0.000864678 DU -0.062947 2.05807 DUDX -804.589 -32.3893 4564.82 PRESSURE: 2594 -4466.67 -103.767 -86.4616 -103.767 -4461.4 4.4026 -86.4616 4.4026 -4089.86 GPRESSURE: 2594 -4467.62 -102.678 -81.0819 -99.3453 -4466.76 -1.36497 -80.6664 1.84934 -4088.27 ENERGY: 2594 2586.9525 3621.6682 5557.6092 9.7384 -90763.2855 2282.0738 0.0000 0.0000 0.0000 -76705.2435 0.0000 -76705.2435 -76705.2435 0.0000 -4339.3120 -4340.8822 329585.6008 -4339.3120 -4340.8822 LINE MINIMIZER BRACKET: DX 0.000146435 8.64678e-05 DU -0.062947 0.0211112 DUDX -804.589 -32.3893 424.342 PRESSURE: 2595 -4467.02 -103.686 -86.3306 -103.686 -4462.32 4.02094 -86.3306 4.02094 -4090.4 GPRESSURE: 2595 -4467.97 -102.599 -81.2901 -99.3413 -4467.31 -1.49139 -80.8246 1.79633 -4088.46 ENERGY: 2595 2586.8786 3621.6495 5557.6325 9.7360 -90763.0584 2281.9016 0.0000 0.0000 0.0000 -76705.2602 0.0000 -76705.2602 -76705.2602 0.0000 -4339.9130 -4341.2471 329585.6008 -4339.9130 -4341.2471 LINE MINIMIZER BRACKET: DX 0.000146435 8.64678e-06 DU -0.062947 0.00439973 DUDX -804.589 -32.3893 13.2706 PRESSURE: 2596 -4467.05 -103.671 -86.3115 -103.671 -4462.44 3.97188 -86.3115 3.97188 -4090.46 GPRESSURE: 2596 -4467.99 -102.584 -81.3047 -99.3349 -4467.39 -1.51492 -80.8351 1.78026 -4088.5 ENERGY: 2596 2586.8725 3621.6480 5557.6348 9.7357 -90763.0431 2281.8846 0.0000 0.0000 0.0000 -76705.2675 0.0000 -76705.2675 -76705.2675 0.0000 -4339.9835 -4341.2921 329585.6008 -4339.9835 -4341.2921 LINE MINIMIZER BRACKET: DX 8.64678e-07 7.7821e-06 DU -0.00285955 0.00725928 DUDX -32.3893 -27.8136 13.2706 PRESSURE: 2597 -4467.04 -103.67 -86.3107 -103.67 -4462.43 3.97843 -86.3107 3.97843 -4090.45 GPRESSURE: 2597 -4467.99 -102.584 -81.3005 -99.3338 -4467.38 -1.51094 -80.8315 1.78356 -4088.49 ENERGY: 2597 2586.8731 3621.6482 5557.6346 9.7358 -90763.0431 2281.8863 0.0000 0.0000 0.0000 -76705.2652 0.0000 -76705.2652 -76705.2652 0.0000 -4339.9746 -4341.2858 329585.6008 -4339.9746 -4341.2858 LINE MINIMIZER BRACKET: DX 8.64678e-07 7.7821e-07 DU -0.00285955 0.0022462 DUDX -32.3893 -27.8136 -23.6836 PRESSURE: 2598 -4467.05 -103.671 -86.3115 -103.671 -4462.44 3.97188 -86.3115 3.97188 -4090.46 GPRESSURE: 2598 -4467.99 -102.584 -81.3047 -99.3349 -4467.39 -1.51492 -80.8351 1.78026 -4088.5 ENERGY: 2598 2586.8725 3621.6480 5557.6348 9.7357 -90763.0431 2281.8846 0.0000 0.0000 0.0000 -76705.2675 0.0000 -76705.2675 -76705.2675 0.0000 -4339.9835 -4341.2921 329585.6008 -4339.9835 -4341.2921 LINE MINIMIZER REDUCING GRADIENT FROM 5369.76 TO 5.36976 PRESSURE: 2599 -4465 -103.448 -85.1214 -103.448 -4462.17 2.28398 -85.1214 2.28398 -4093.62 GPRESSURE: 2599 -4466.53 -102.194 -81.0458 -99.1306 -4468.05 -2.87326 -80.3774 -0.700776 -4093.48 ENERGY: 2599 2585.1908 3621.6857 5557.4892 9.7196 -90764.4975 2282.9857 0.0000 0.0000 0.0000 -76707.4265 0.0000 -76707.4265 -76707.4265 0.0000 -4340.2630 -4342.6861 329585.6008 -4340.2630 -4342.6861 PRESSURE: 2600 -4464.2 -103.281 -83.9655 -103.281 -4463.13 0.427003 -83.9655 0.427003 -4097.85 GPRESSURE: 2600 -4465.21 -101.854 -80.8388 -98.973 -4468.76 -4.36656 -79.9671 -3.33155 -4098.43 TIMING: 2600 CPU: 26.1239, 0.00951606/step Wall: 26.1239, 0.00951608/step, 0.0037007 hours remaining, 3640.230469 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 2584.4318 3622.0154 5557.3647 9.7282 -90765.9782 2284.1883 0.0000 0.0000 0.0000 -76708.2499 0.0000 -76708.2499 -76708.2499 0.0000 -4341.7281 -4344.1306 329585.6008 -4341.7281 -4344.1306 PRESSURE: 2601 -4465.99 -102.755 -81.6341 -102.755 -4468.99 -3.35251 -81.6341 -3.35251 -4110.23 GPRESSURE: 2601 -4462.61 -100.945 -80.4257 -98.4578 -4470.54 -7.3546 -79.1522 -8.59064 -4108.92 ENERGY: 2601 2585.6825 3623.5523 5557.1788 9.8193 -90769.1926 2286.9175 0.0000 0.0000 0.0000 -76706.0422 0.0000 -76706.0422 -76706.0422 0.0000 -4348.4016 -4347.3570 329585.6008 -4348.4016 -4347.3570 LINE MINIMIZER BRACKET: DX 0.00053336 0.00106672 DU -0.823378 2.20772 DUDX -2905.89 -434.275 4542.91 PRESSURE: 2602 -4464.15 -103.214 -83.7588 -103.214 -4463.44 0.0569923 -83.7588 0.0569923 -4098.86 GPRESSURE: 2602 -4464.92 -101.75 -80.8213 -98.9059 -4468.87 -4.66138 -79.9116 -3.85243 -4099.45 ENERGY: 2602 2584.3907 3622.1164 5557.3423 9.7328 -90766.2669 2284.4414 0.0000 0.0000 0.0000 -76708.2432 0.0000 -76708.2432 -76708.2432 0.0000 -4342.1505 -4344.4127 329585.6008 -4342.1505 -4344.4127 LINE MINIMIZER BRACKET: DX 0.00053336 0.000106672 DU -0.823378 0.00665689 DUDX -2905.89 -434.275 61.1376 PRESSURE: 2603 -4464.14 -103.245 -83.8576 -103.245 -4463.24 0.257673 -83.8576 0.257673 -4098.27 GPRESSURE: 2603 -4465.04 -101.802 -80.8137 -98.9361 -4468.79 -4.50338 -79.9238 -3.56692 -4098.86 ENERGY: 2603 2584.4093 3622.0581 5557.3548 9.7301 -90766.0838 2284.2984 0.0000 0.0000 0.0000 -76708.2330 0.0000 -76708.2330 -76708.2330 0.0000 -4341.8830 -4344.2294 329585.6008 -4341.8830 -4344.2294 LINE MINIMIZER BRACKET: DX 0.00053336 4.66346e-05 DU -0.823378 0.0168375 DUDX -2905.89 -434.275 -217.636 PRESSURE: 2604 -4464.2 -103.281 -83.9655 -103.281 -4463.13 0.427003 -83.9655 0.427003 -4097.85 GPRESSURE: 2604 -4465.21 -101.854 -80.8388 -98.973 -4468.76 -4.36656 -79.9671 -3.33155 -4098.43 ENERGY: 2604 2584.4318 3622.0154 5557.3647 9.7282 -90765.9782 2284.1883 0.0000 0.0000 0.0000 -76708.2499 0.0000 -76708.2499 -76708.2499 0.0000 -4341.7281 -4344.1306 329585.6008 -4341.7281 -4344.1306 LINE MINIMIZER REDUCING GRADIENT FROM 5446.78 TO 5.44678 PRESSURE: 2605 -4466.26 -103.811 -82.3297 -103.811 -4469.25 1.45954 -82.3297 1.45954 -4094.21 GPRESSURE: 2605 -4463.51 -102.601 -81.5331 -100.989 -4469.92 -0.933662 -80.3994 -0.99936 -4092.34 ENERGY: 2605 2584.8209 3622.1360 5557.2828 9.7175 -90769.6133 2285.3409 0.0000 0.0000 0.0000 -76710.3152 0.0000 -76710.3152 -76710.3152 0.0000 -4343.2432 -4341.9233 329585.6008 -4343.2432 -4341.9233 PRESSURE: 2606 -4469.62 -104.282 -80.5799 -104.282 -4476.67 2.4476 -80.5799 2.4476 -4091.67 GPRESSURE: 2606 -4462.03 -103.291 -82.1218 -102.956 -4471.26 2.48094 -80.7312 1.31501 -4086.3 ENERGY: 2606 2586.4634 3622.6325 5557.2203 9.7269 -90773.3189 2286.5924 0.0000 0.0000 0.0000 -76710.6836 0.0000 -76710.6836 -76710.6836 0.0000 -4345.9841 -4339.8664 329585.6008 -4345.9841 -4339.8664 PRESSURE: 2607 -4479.79 -105.346 -77.0431 -105.346 -4495.1 4.42066 -77.0431 4.42066 -4090.26 GPRESSURE: 2607 -4459.4 -104.808 -83.3104 -107.021 -4474.18 9.39091 -81.3884 6.00505 -4074.8 ENERGY: 2607 2593.5093 3624.7538 5557.1536 9.8056 -90780.8781 2289.4098 0.0000 0.0000 0.0000 -76706.2460 0.0000 -76706.2460 -76706.2460 0.0000 -4355.0509 -4336.1233 329585.6008 -4355.0509 -4336.1233 LINE MINIMIZER BRACKET: DX 0.000542732 0.00108546 DU -0.368389 4.43754 DUDX -2276.15 900.416 7285.81 PRESSURE: 2608 -4468.56 -104.14 -81.086 -104.14 -4474.48 2.19393 -81.086 2.19393 -4092.27 GPRESSURE: 2608 -4462.46 -103.085 -81.9604 -102.388 -4470.92 1.53204 -80.6457 0.681429 -4088.02 ENERGY: 2608 2585.8674 3622.4526 5557.2361 9.7222 -90772.2772 2286.2252 0.0000 0.0000 0.0000 -76710.7736 0.0000 -76710.7736 -76710.7736 0.0000 -4345.1038 -4340.4635 329585.6008 -4345.1038 -4340.4635 LINE MINIMIZER BRACKET: DX 0.000388005 0.000154727 DU -0.458466 0.090077 DUDX -2276.15 -6.18155 900.416 PRESSURE: 2609 -4468.66 -104.152 -81.0336 -104.152 -4474.69 2.21619 -81.0336 2.21619 -4092.18 GPRESSURE: 2609 -4462.42 -103.103 -81.9749 -102.442 -4470.95 1.62474 -80.6534 0.742686 -4087.82 ENERGY: 2609 2585.9224 3622.4692 5557.2345 9.7226 -90772.3730 2286.2616 0.0000 0.0000 0.0000 -76710.7627 0.0000 -76710.7627 -76710.7627 0.0000 -4345.1779 -4340.3940 329585.6008 -4345.1779 -4340.3940 LINE MINIMIZER BRACKET: DX 0.000388005 1.54727e-05 DU -0.458466 0.0108978 DUDX -2276.15 -6.18155 84.4789 PRESSURE: 2610 -4468.56 -104.138 -81.0821 -104.138 -4474.5 2.19556 -81.0821 2.19556 -4092.27 GPRESSURE: 2610 -4462.45 -103.084 -81.9634 -102.39 -4470.92 1.54051 -80.6476 0.686852 -4088 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2610 2585.8729 3622.4543 5557.2359 9.7222 -90772.2860 2286.2289 0.0000 0.0000 0.0000 -76710.7718 0.0000 -76710.7718 -76710.7718 0.0000 -4345.1102 -4340.4556 329585.6008 -4345.1102 -4340.4556 LINE MINIMIZER BRACKET: DX 0.000388005 1.54727e-06 DU -0.458466 0.00187714 DUDX -2276.15 -6.18155 2.89802 LINE MINIMIZER REDUCING GRADIENT FROM 5236.18 TO 5.23618 PRESSURE: 2611 -4474.44 -103.302 -77.8432 -103.302 -4479.65 0.251247 -77.8432 0.251247 -4100.43 GPRESSURE: 2611 -4464.36 -102.836 -80.0626 -103.041 -4471.37 1.10956 -78.6472 -0.640724 -4091.99 ENERGY: 2611 2586.6583 3622.5880 5557.1366 9.7232 -90776.5889 2287.5936 0.0000 0.0000 0.0000 -76712.8892 0.0000 -76712.8892 -76712.8892 0.0000 -4351.5073 -4342.5724 329585.6008 -4351.5073 -4342.5724 PRESSURE: 2612 -4481.44 -102.425 -74.639 -102.425 -4485.98 -1.59349 -74.639 -1.59349 -4109.8 GPRESSURE: 2612 -4466.29 -102.557 -78.2194 -103.66 -4471.85 0.791147 -76.7027 -1.85491 -4096.11 ENERGY: 2612 2588.3010 3623.0311 5557.0505 9.7432 -90780.9436 2289.0632 0.0000 0.0000 0.0000 -76713.7547 0.0000 -76713.7547 -76713.7547 0.0000 -4359.0734 -4344.7499 329585.6008 -4359.0734 -4344.7499 PRESSURE: 2613 -4498.91 -100.532 -67.954 -100.532 -4502.43 -5.28718 -67.954 -5.28718 -4132.11 GPRESSURE: 2613 -4470.39 -101.887 -74.3398 -104.782 -4473.08 0.188459 -72.6202 -4.27919 -4104.7 ENERGY: 2613 2594.1720 3624.8455 5556.9182 9.8405 -90789.9146 2292.3358 0.0000 0.0000 0.0000 -76711.8025 0.0000 -76711.8025 -76711.8025 0.0000 -4377.8179 -4349.3925 329585.6008 -4377.8179 -4349.3925 LINE MINIMIZER BRACKET: DX 0.000527185 0.00105437 DU -0.86551 1.95216 DUDX -2862.63 -476.067 4348.38 PRESSURE: 2614 -4483.03 -102.207 -73.9644 -102.207 -4487.44 -1.97646 -73.9644 -1.97646 -4111.85 GPRESSURE: 2614 -4466.72 -102.462 -77.826 -103.748 -4471.96 0.722961 -76.2906 -2.10615 -4096.96 ENERGY: 2614 2588.7429 3623.1599 5557.0345 9.7496 -90781.8481 2289.3771 0.0000 0.0000 0.0000 -76713.7842 0.0000 -76713.7842 -76713.7842 0.0000 -4360.7732 -4345.2120 329585.6008 -4360.7732 -4345.2120 LINE MINIMIZER BRACKET: DX 0.000107828 0.000946543 DU -0.0295079 1.98167 DUDX -476.067 13.9455 4348.38 PRESSURE: 2615 -4482.88 -102.225 -74.0283 -102.225 -4487.31 -1.93385 -74.0283 -1.93385 -4111.66 GPRESSURE: 2615 -4466.69 -102.468 -77.8614 -103.735 -4471.96 0.73377 -76.3278 -2.07731 -4096.89 ENERGY: 2615 2588.6971 3623.1464 5557.0361 9.7490 -90781.7711 2289.3455 0.0000 0.0000 0.0000 -76713.7971 0.0000 -76713.7971 -76713.7971 0.0000 -4360.6168 -4345.1814 329585.6008 -4360.6168 -4345.1814 LINE MINIMIZER BRACKET: DX 9.70448e-05 1.07828e-05 DU -0.0424242 0.0129163 DUDX -476.067 -35.1009 13.9455 PRESSURE: 2616 -4482.9 -102.227 -74.0201 -102.227 -4487.32 -1.93911 -74.0201 -1.93911 -4111.68 GPRESSURE: 2616 -4466.69 -102.471 -77.8561 -103.74 -4471.96 0.731713 -76.3223 -2.08126 -4096.9 ENERGY: 2616 2588.7016 3623.1478 5557.0359 9.7490 -90781.7776 2289.3486 0.0000 0.0000 0.0000 -76713.7947 0.0000 -76713.7947 -76713.7947 0.0000 -4360.6311 -4345.1832 329585.6008 -4360.6311 -4345.1832 LINE MINIMIZER BRACKET: DX 9.70448e-05 1.07828e-06 DU -0.0424242 0.00241826 DUDX -476.067 -35.1009 -30.1761 PRESSURE: 2617 -4482.88 -102.225 -74.0283 -102.225 -4487.31 -1.93385 -74.0283 -1.93385 -4111.66 GPRESSURE: 2617 -4466.69 -102.468 -77.8614 -103.735 -4471.96 0.733769 -76.3278 -2.07731 -4096.89 ENERGY: 2617 2588.6971 3623.1464 5557.0361 9.7490 -90781.7710 2289.3455 0.0000 0.0000 0.0000 -76713.7971 0.0000 -76713.7971 -76713.7971 0.0000 -4360.6168 -4345.1814 329585.6008 -4360.6168 -4345.1814 LINE MINIMIZER REDUCING GRADIENT FROM 5098.79 TO 5.09879 PRESSURE: 2618 -4479.35 -101.282 -75.4944 -101.282 -4484.99 -1.77711 -75.4944 -1.77711 -4109.46 GPRESSURE: 2618 -4467.01 -101.945 -78.7809 -103.669 -4471.41 -0.403931 -77.1124 -3.80544 -4097.96 ENERGY: 2618 2587.7740 3622.8261 5556.9223 9.7496 -90783.7688 2290.5270 0.0000 0.0000 0.0000 -76715.9699 0.0000 -76715.9699 -76715.9699 0.0000 -4357.9365 -4345.4603 329585.6008 -4357.9365 -4345.4603 PRESSURE: 2619 -4476.95 -100.227 -76.8745 -100.227 -4483.78 -1.632 -76.8745 -1.632 -4108.52 GPRESSURE: 2619 -4467.41 -101.322 -79.6434 -103.505 -4470.84 -1.55488 -77.8417 -5.54804 -4099.25 ENERGY: 2619 2587.6053 3622.7640 5556.8230 9.7682 -90785.8591 2291.8103 0.0000 0.0000 0.0000 -76717.0882 0.0000 -76717.0882 -76717.0882 0.0000 -4356.4180 -4345.8323 329585.6008 -4356.4180 -4345.8323 PRESSURE: 2620 -4475.29 -98.0451 -79.606 -98.0451 -4484.92 -1.18759 -79.606 -1.18759 -4109.78 GPRESSURE: 2620 -4468.22 -100.064 -81.4297 -103.168 -4469.88 -3.71106 -79.3636 -8.88843 -4101.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2620 2589.5408 3623.4150 5556.6680 9.8596 -90790.1580 2294.7018 0.0000 0.0000 0.0000 -76715.9727 0.0000 -76715.9727 -76715.9727 0.0000 -4356.6610 -4346.6510 329585.6008 -4356.6610 -4346.6510 LINE MINIMIZER BRACKET: DX 0.000531935 0.00106387 DU -1.11835 1.11548 DUDX -3040.31 -971.077 3212.37 PRESSURE: 2621 -4476.12 -99.7213 -77.5812 -99.7213 -4483.62 -1.51946 -77.5812 -1.51946 -4108.44 GPRESSURE: 2621 -4467.55 -101.032 -80.1118 -103.436 -4470.58 -2.06572 -78.2457 -6.34342 -4099.87 ENERGY: 2621 2587.7934 3622.8262 5556.7804 9.7836 -90786.8620 2292.4650 0.0000 0.0000 0.0000 -76717.2134 0.0000 -76717.2134 -76717.2134 0.0000 -4356.0587 -4346.0020 329585.6008 -4356.0587 -4346.0020 LINE MINIMIZER BRACKET: DX 0.000255769 0.0008081 DU -0.125165 1.24065 DUDX -971.077 28.7636 3212.37 PRESSURE: 2622 -4476.2 -99.7761 -77.5048 -99.7761 -4483.62 -1.52568 -77.5048 -1.52568 -4108.43 GPRESSURE: 2622 -4467.55 -101.066 -80.0588 -103.447 -4470.61 -2.00911 -78.199 -6.25829 -4099.8 ENERGY: 2622 2587.7667 3622.8173 5556.7845 9.7819 -90786.7620 2292.3984 0.0000 0.0000 0.0000 -76717.2132 0.0000 -76717.2132 -76717.2132 0.0000 -4356.0841 -4345.9855 329585.6008 -4356.0841 -4345.9855 LINE MINIMIZER BRACKET: DX 2.55769e-05 0.0008081 DU -0.000190984 1.24065 DUDX -71.2931 28.7636 3212.37 PRESSURE: 2623 -4476.14 -99.7348 -77.5485 -99.7348 -4483.62 -1.5121 -77.5485 -1.5121 -4108.44 GPRESSURE: 2623 -4467.54 -101.038 -80.0884 -103.432 -4470.59 -2.03346 -78.2245 -6.29961 -4099.84 ENERGY: 2623 2587.7826 3622.8226 5556.7821 9.7829 -90786.8189 2292.4386 0.0000 0.0000 0.0000 -76717.2102 0.0000 -76717.2102 -76717.2102 0.0000 -4356.0645 -4345.9914 329585.6008 -4356.0645 -4345.9914 LINE MINIMIZER BRACKET: DX 1.01528e-05 0.0008081 DU -0.00316297 1.24065 DUDX -10.9794 28.7636 3212.37 PRESSURE: 2624 -4476.12 -99.7219 -77.5779 -99.7219 -4483.62 -1.52048 -77.5779 -1.52048 -4108.44 GPRESSURE: 2624 -4467.56 -101.032 -80.1097 -103.435 -4470.58 -2.06438 -78.2436 -6.34075 -4099.87 ENERGY: 2624 2587.7923 3622.8258 5556.7806 9.7835 -90786.8592 2292.4624 0.0000 0.0000 0.0000 -76717.2146 0.0000 -76717.2146 -76717.2146 0.0000 -4356.0611 -4346.0028 329585.6008 -4356.0611 -4346.0028 LINE MINIMIZER BRACKET: DX 9.13752e-06 1.01528e-06 DU -0.00437605 0.00121308 DUDX -10.9794 24.7859 28.7636 PRESSURE: 2625 -4476.13 -99.7266 -77.5747 -99.7266 -4483.62 -1.51987 -77.5747 -1.51987 -4108.45 GPRESSURE: 2625 -4467.56 -101.036 -80.1072 -103.438 -4470.59 -2.0615 -78.2413 -6.33699 -4099.87 ENERGY: 2625 2587.7913 3622.8255 5556.7807 9.7835 -90786.8583 2292.4600 0.0000 0.0000 0.0000 -76717.2174 0.0000 -76717.2174 -76717.2174 0.0000 -4356.0652 -4346.0054 329585.6008 -4356.0652 -4346.0054 LINE MINIMIZER BRACKET: DX 8.22377e-06 9.13752e-07 DU -0.00713342 0.00275737 DUDX -10.9794 21.2207 24.7859 PRESSURE: 2626 -4476.13 -99.7285 -77.5732 -99.7285 -4483.63 -1.51923 -77.5732 -1.51923 -4108.45 GPRESSURE: 2626 -4467.56 -101.037 -80.1064 -103.439 -4470.59 -2.05897 -78.2408 -6.33341 -4099.87 ENERGY: 2626 2587.7904 3622.8252 5556.7809 9.7834 -90786.8568 2292.4578 0.0000 0.0000 0.0000 -76717.2191 0.0000 -76717.2191 -76717.2191 0.0000 -4356.0680 -4346.0069 329585.6008 -4356.0680 -4346.0069 LINE MINIMIZER BRACKET: DX 7.40139e-06 8.22377e-07 DU -0.00888765 0.00175422 DUDX -10.9794 18.0025 21.2207 PRESSURE: 2627 -4476.13 -99.7295 -77.5705 -99.7295 -4483.63 -1.51861 -77.5705 -1.51861 -4108.44 GPRESSURE: 2627 -4467.56 -101.037 -80.1044 -103.438 -4470.59 -2.05655 -78.2389 -6.33024 -4099.86 ENERGY: 2627 2587.7896 3622.8249 5556.7810 9.7834 -90786.8532 2292.4559 0.0000 0.0000 0.0000 -76717.2184 0.0000 -76717.2184 -76717.2184 0.0000 -4356.0679 -4346.0056 329585.6008 -4356.0679 -4346.0056 LINE MINIMIZER BRACKET: DX 7.40139e-07 8.22377e-07 DU -0.00070992 0.00175422 DUDX 15.1012 18.0025 21.2207 PRESSURE: 2628 -4476.13 -99.7285 -77.5732 -99.7285 -4483.63 -1.51923 -77.5732 -1.51923 -4108.45 GPRESSURE: 2628 -4467.56 -101.037 -80.1064 -103.439 -4470.59 -2.05897 -78.2408 -6.3334 -4099.87 ENERGY: 2628 2587.7904 3622.8252 5556.7809 9.7834 -90786.8568 2292.4578 0.0000 0.0000 0.0000 -76717.2191 0.0000 -76717.2191 -76717.2191 0.0000 -4356.0680 -4346.0069 329585.6008 -4356.0680 -4346.0069 LINE MINIMIZER REDUCING GRADIENT FROM 5820.55 TO 5.82055 PRESSURE: 2629 -4467.9 -100.4 -78.8196 -100.4 -4482.53 -0.912491 -78.8196 -0.912491 -4092.34 GPRESSURE: 2629 -4465.01 -101.387 -81.3273 -104.944 -4472.23 -1.69798 -78.7094 -6.23227 -4088.47 ENERGY: 2629 2586.6967 3622.6789 5556.7018 9.7290 -90788.7137 2293.5900 0.0000 0.0000 0.0000 -76719.3173 0.0000 -76719.3173 -76719.3173 0.0000 -4347.5920 -4341.9040 329585.6008 -4347.5920 -4341.9040 PRESSURE: 2630 -4460.87 -101.12 -80.023 -101.12 -4482.77 -0.269026 -80.023 -0.269026 -4077.66 GPRESSURE: 2630 -4462.47 -101.804 -82.5421 -106.522 -4473.95 -1.30097 -79.1689 -6.09727 -4077.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2630 2586.7008 3622.8384 5556.6384 9.6888 -90790.6407 2294.8472 0.0000 0.0000 0.0000 -76719.9271 0.0000 -76719.9271 -76719.9271 0.0000 -4340.4346 -4337.9059 329585.6008 -4340.4346 -4337.9059 PRESSURE: 2631 -4450.46 -102.491 -82.1082 -102.491 -4486.98 0.940154 -82.1082 0.940154 -4052.25 GPRESSURE: 2631 -4457.48 -102.606 -84.7636 -109.677 -4477.4 -0.565868 -79.888 -5.92153 -4055.25 ENERGY: 2631 2590.0042 3624.0749 5556.5585 9.6505 -90794.5744 2297.7618 0.0000 0.0000 0.0000 -76716.5246 0.0000 -76716.5246 -76716.5246 0.0000 -4329.8990 -4330.0428 329585.6008 -4329.8990 -4330.0428 LINE MINIMIZER BRACKET: DX 0.000491494 0.000982988 DU -0.609775 3.40252 DUDX -2759.13 312.016 6498.79 PRESSURE: 2632 -4461.49 -101.058 -79.9033 -101.058 -4482.71 -0.349891 -79.9033 -0.349891 -4079.07 GPRESSURE: 2632 -4462.69 -101.772 -82.4192 -106.375 -4473.8 -1.35589 -79.1222 -6.12698 -4078.4 ENERGY: 2632 2586.6508 3622.8086 5556.6441 9.6922 -90790.4383 2294.7150 0.0000 0.0000 0.0000 -76719.9276 0.0000 -76719.9276 -76719.9276 0.0000 -4341.0877 -4338.2975 329585.6008 -4341.0877 -4338.2975 LINE MINIMIZER BRACKET: DX 0.00044211 4.93839e-05 DU -0.610239 0.000464041 DUDX -2759.13 2.84175 312.016 LINE MINIMIZER REDUCING GRADIENT FROM 5581.62 TO 5.58162 PRESSURE: 2633 -4455.58 -102.422 -79.9131 -102.422 -4479.03 -2.81975 -79.9131 -2.81975 -4082.51 GPRESSURE: 2633 -4458.09 -102.04 -82.6587 -107.168 -4471.43 -1.64296 -78.3911 -6.51749 -4079.74 ENERGY: 2633 2586.1193 3623.0914 5556.5931 9.6352 -90793.5539 2296.0716 0.0000 0.0000 0.0000 -76722.0433 0.0000 -76722.0433 -76722.0433 0.0000 -4339.0392 -4336.4196 329585.6008 -4339.0392 -4336.4196 PRESSURE: 2634 -4450.98 -103.762 -79.8438 -103.762 -4476.56 -5.30921 -79.8438 -5.30921 -4087.27 GPRESSURE: 2634 -4453.66 -102.3 -82.8484 -107.954 -4469.06 -1.9534 -77.6198 -6.93775 -4081.25 ENERGY: 2634 2586.4916 3623.6422 5556.5596 9.6014 -90796.7630 2297.5460 0.0000 0.0000 0.0000 -76722.9222 0.0000 -76722.9222 -76722.9222 0.0000 -4338.2707 -4334.6546 329585.6008 -4338.2707 -4334.6546 PRESSURE: 2635 -4445.46 -106.354 -79.7419 -106.354 -4475.51 -10.0354 -79.7419 -10.0354 -4100.47 GPRESSURE: 2635 -4444.97 -102.793 -83.3644 -109.499 -4464.62 -2.3206 -76.2148 -7.52554 -4084.44 ENERGY: 2635 2589.9473 3625.5481 5556.5452 9.6042 -90803.4003 2300.8698 0.0000 0.0000 0.0000 -76720.8858 0.0000 -76720.8858 -76720.8858 0.0000 -4340.4823 -4331.3426 329585.6008 -4340.4823 -4331.3426 LINE MINIMIZER BRACKET: DX 0.00050002 0.00100004 DU -0.878927 2.03644 DUDX -3021.22 -452.39 4720.98 PRESSURE: 2636 -4450.14 -104.018 -79.8225 -104.018 -4476.25 -5.79729 -79.8225 -5.79729 -4088.36 GPRESSURE: 2636 -4452.7 -102.342 -82.8797 -108.104 -4468.63 -2.00237 -77.4608 -7.01049 -4081.55 ENERGY: 2636 2586.6744 3623.7845 5556.5550 9.5975 -90797.3981 2297.8555 0.0000 0.0000 0.0000 -76722.9313 0.0000 -76722.9313 -76722.9313 0.0000 -4338.2492 -4334.2922 329585.6008 -4338.2492 -4334.2922 LINE MINIMIZER BRACKET: DX 0.000100004 0.000900037 DU -0.00903896 2.04547 DUDX -452.39 62.3553 4720.98 PRESSURE: 2637 -4450.31 -103.98 -79.8405 -103.98 -4476.3 -5.68877 -79.8405 -5.68877 -4088.14 GPRESSURE: 2637 -4452.9 -102.348 -82.8869 -108.088 -4468.71 -1.98357 -77.5057 -6.98779 -4081.49 ENERGY: 2637 2586.6342 3623.7546 5556.5558 9.5982 -90797.2695 2297.7919 0.0000 0.0000 0.0000 -76722.9347 0.0000 -76722.9347 -76722.9347 0.0000 -4338.2510 -4334.3664 329585.6008 -4338.2510 -4334.3664 LINE MINIMIZER BRACKET: DX 7.95912e-05 2.04129e-05 DU -0.0125211 0.0034821 DUDX -452.39 -42.8419 62.3553 PRESSURE: 2638 -4450.3 -103.985 -79.8405 -103.985 -4476.29 -5.70312 -79.8405 -5.70312 -4088.17 GPRESSURE: 2638 -4452.88 -102.349 -82.8876 -108.091 -4468.7 -1.98909 -77.5031 -6.99396 -4081.5 ENERGY: 2638 2586.6382 3623.7576 5556.5558 9.5981 -90797.2849 2297.7983 0.0000 0.0000 0.0000 -76722.9370 0.0000 -76722.9370 -76722.9370 0.0000 -4338.2537 -4334.3619 329585.6008 -4338.2537 -4334.3619 LINE MINIMIZER BRACKET: DX 2.04879e-06 1.83641e-05 DU -0.00225987 0.00574197 DUDX -42.8419 -32.2746 62.3553 PRESSURE: 2639 -4450.28 -103.992 -79.8386 -103.992 -4476.29 -5.71355 -79.8386 -5.71355 -4088.18 GPRESSURE: 2639 -4452.87 -102.352 -82.8866 -108.096 -4468.69 -1.99115 -77.4988 -6.99652 -4081.5 ENERGY: 2639 2586.6417 3623.7602 5556.5557 9.5981 -90797.2941 2297.8040 0.0000 0.0000 0.0000 -76722.9344 0.0000 -76722.9344 -76722.9344 0.0000 -4338.2506 -4334.3524 329585.6008 -4338.2506 -4334.3524 LINE MINIMIZER BRACKET: DX 2.04879e-06 1.83641e-06 DU -0.00225987 0.00263845 DUDX -42.8419 -32.2746 -22.8278 PRESSURE: 2640 -4450.3 -103.985 -79.8405 -103.985 -4476.29 -5.70313 -79.8405 -5.70313 -4088.17 GPRESSURE: 2640 -4452.88 -102.349 -82.8876 -108.091 -4468.7 -1.9891 -77.5031 -6.99396 -4081.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2640 2586.6382 3623.7576 5556.5558 9.5981 -90797.2849 2297.7983 0.0000 0.0000 0.0000 -76722.9370 0.0000 -76722.9370 -76722.9370 0.0000 -4338.2537 -4334.3619 329585.6008 -4338.2537 -4334.3619 LINE MINIMIZER REDUCING GRADIENT FROM 5444.88 TO 5.44488 PRESSURE: 2641 -4450.61 -105.018 -82.0293 -105.018 -4471.88 -6.52889 -82.0293 -6.52889 -4088.5 GPRESSURE: 2641 -4451.13 -102.299 -83.1279 -108.032 -4464.18 -1.12702 -78.3759 -6.18227 -4081.66 ENERGY: 2641 2587.3274 3623.6135 5556.4721 9.5900 -90801.3072 2299.1935 0.0000 0.0000 0.0000 -76725.1106 0.0000 -76725.1106 -76725.1106 0.0000 -4336.9951 -4332.3235 329585.6008 -4336.9951 -4332.3235 PRESSURE: 2642 -4452.12 -105.973 -84.1 -105.973 -4468.62 -7.4008 -84.1 -7.4008 -4090.05 GPRESSURE: 2642 -4449.45 -102.192 -83.2901 -107.924 -4459.67 -0.306636 -79.171 -5.4184 -4081.91 ENERGY: 2642 2588.8927 3623.7224 5556.4010 9.5994 -90805.3774 2300.6962 0.0000 0.0000 0.0000 -76726.0657 0.0000 -76726.0657 -76726.0657 0.0000 -4336.9293 -4330.3408 329585.6008 -4336.9293 -4330.3408 PRESSURE: 2643 -4458.41 -107.776 -87.9509 -107.776 -4465.71 -9.07618 -87.9509 -9.07618 -4096.58 GPRESSURE: 2643 -4445.95 -101.939 -83.4549 -107.662 -4450.77 1.39851 -80.5986 -3.82884 -4082.47 ENERGY: 2643 2594.6609 3624.6991 5556.2965 9.6704 -90813.5542 2304.0409 0.0000 0.0000 0.0000 -76724.1864 0.0000 -76724.1864 -76724.1864 0.0000 -4340.2323 -4326.3982 329585.6008 -4340.2323 -4326.3982 LINE MINIMIZER BRACKET: DX 0.000503618 0.00100724 DU -0.955099 1.8793 DUDX -3023.04 -590.823 4316.54 PRESSURE: 2644 -4452.6 -106.2 -84.5585 -106.2 -4468 -7.64245 -84.5585 -7.64245 -4090.59 GPRESSURE: 2644 -4448.99 -102.166 -83.2971 -107.9 -4458.58 -0.142951 -79.3271 -5.26666 -4081.97 ENERGY: 2644 2589.4000 3623.7863 5556.3858 9.6043 -90806.3417 2301.0740 0.0000 0.0000 0.0000 -76726.0911 0.0000 -76726.0911 -76726.0911 0.0000 -4337.0651 -4329.8462 329585.6008 -4337.0651 -4329.8462 LINE MINIMIZER BRACKET: DX 0.000121121 0.000886114 DU -0.0254795 1.90478 DUDX -590.823 -3.70291 4316.54 LINE MINIMIZER REDUCING GRADIENT FROM 5367.05 TO 5.36705 PRESSURE: 2645 -4453.36 -106.717 -86.8427 -106.717 -4468.14 -7.62014 -86.8427 -7.62014 -4081.2 GPRESSURE: 2645 -4450.97 -102.249 -83.4751 -107.888 -4460.57 -1.95012 -81.1387 -7.10925 -4076.61 ENERGY: 2645 2589.1949 3623.3559 5556.2600 9.5918 -90809.0306 2302.5266 0.0000 0.0000 0.0000 -76728.1014 0.0000 -76728.1014 -76728.1014 0.0000 -4334.2333 -4329.3810 329585.6008 -4334.2333 -4329.3810 PRESSURE: 2646 -4455.26 -107.191 -89.0213 -107.191 -4469.43 -7.5402 -89.0213 -7.5402 -4073.12 GPRESSURE: 2646 -4452.97 -102.304 -83.6022 -107.863 -4462.58 -3.71403 -82.8903 -8.91064 -4071.44 ENERGY: 2646 2589.9710 3623.2370 5556.1497 9.5954 -90811.7618 2304.0822 0.0000 0.0000 0.0000 -76728.7267 0.0000 -76728.7267 -76728.7267 0.0000 -4332.6034 -4328.9987 329585.6008 -4332.6034 -4328.9987 PRESSURE: 2647 -4462.56 -108.068 -93.2377 -108.068 -4475.48 -7.47792 -93.2377 -7.47792 -4060.36 GPRESSURE: 2647 -4457.08 -102.417 -83.8597 -107.828 -4466.66 -7.36896 -86.4179 -12.634 -4061.24 ENERGY: 2647 2594.4775 3623.9340 5555.9753 9.6502 -90817.2386 2307.5171 0.0000 0.0000 0.0000 -76725.6844 0.0000 -76725.6844 -76725.6844 0.0000 -4332.8024 -4328.3253 329585.6008 -4332.8024 -4328.3253 LINE MINIMIZER BRACKET: DX 0.000501918 0.00100384 DU -0.625351 3.04235 DUDX -2612.98 151.066 5722.04 PRESSURE: 2648 -4455.03 -107.149 -88.8071 -107.149 -4469.26 -7.54997 -88.8071 -7.54997 -4073.85 GPRESSURE: 2648 -4452.78 -102.303 -83.5908 -107.87 -4462.39 -3.53787 -82.7164 -8.73171 -4071.94 ENERGY: 2648 2589.8491 3623.2348 5556.1600 9.5943 -90811.4883 2303.9219 0.0000 0.0000 0.0000 -76728.7282 0.0000 -76728.7282 -76728.7282 0.0000 -4332.7143 -4329.0359 329585.6008 -4332.7143 -4329.0359 LINE MINIMIZER BRACKET: DX 0.000451727 5.01918e-05 DU -0.626817 0.00146668 DUDX -2612.98 -125.856 151.066 PRESSURE: 2649 -4455.12 -107.169 -88.9027 -107.169 -4469.34 -7.54693 -88.9027 -7.54693 -4073.55 GPRESSURE: 2649 -4452.86 -102.306 -83.6035 -107.87 -4462.48 -3.61046 -82.7953 -8.80537 -4071.74 ENERGY: 2649 2589.8974 3623.2353 5556.1558 9.5947 -90811.6025 2303.9868 0.0000 0.0000 0.0000 -76728.7325 0.0000 -76728.7325 -76728.7325 0.0000 -4332.6717 -4329.0249 329585.6008 -4332.6717 -4329.0249 LINE MINIMIZER BRACKET: DX 2.03671e-05 2.98248e-05 DU -0.00433046 0.00579714 DUDX -125.856 -13.4977 151.066 PRESSURE: 2650 -4455.12 -107.174 -88.9157 -107.174 -4469.35 -7.54603 -88.9157 -7.54603 -4073.51 GPRESSURE: 2650 -4452.86 -102.309 -83.6047 -107.872 -4462.5 -3.62138 -82.8061 -8.81561 -4071.7 TIMING: 2650 CPU: 26.6008, 0.00953714/step Wall: 26.6008, 0.00953714/step, 0.00357643 hours remaining, 3640.230469 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 2589.9046 3623.2354 5556.1552 9.5948 -90811.6155 2303.9963 0.0000 0.0000 0.0000 -76728.7292 0.0000 -76728.7292 -76728.7292 0.0000 -4332.6612 -4329.0188 329585.6008 -4332.6612 -4329.0188 LINE MINIMIZER BRACKET: DX 2.03671e-05 2.98248e-06 DU -0.00433046 0.0033195 DUDX -125.856 -13.4977 2.95991 LINE MINIMIZER REDUCING GRADIENT FROM 5467.94 TO 5.46794 PRESSURE: 2651 -4451.18 -106.84 -88.1606 -106.84 -4464.93 -4.38638 -88.1606 -4.38638 -4076.02 GPRESSURE: 2651 -4452.61 -102.489 -82.5053 -107.35 -4461.36 -2.81581 -82.966 -8.40911 -4075.15 ENERGY: 2651 2588.1440 3622.9951 5556.0062 9.5857 -90812.8884 2305.4469 0.0000 0.0000 0.0000 -76730.7105 0.0000 -76730.7105 -76730.7105 0.0000 -4330.7077 -4329.7088 329585.6008 -4330.7077 -4329.7088 PRESSURE: 2652 -4448.52 -106.436 -87.4229 -106.436 -4461.74 -1.1857 -87.4229 -1.1857 -4079.74 GPRESSURE: 2652 -4452.51 -102.62 -81.4467 -106.778 -4460.31 -1.96535 -83.1946 -7.9608 -4078.68 ENERGY: 2652 2587.2951 3623.0418 5555.8777 9.5989 -90814.2261 2306.9989 0.0000 0.0000 0.0000 -76731.4137 0.0000 -76731.4137 -76731.4137 0.0000 -4330.0003 -4330.5018 329585.6008 -4330.0003 -4330.5018 PRESSURE: 2653 -4446.93 -105.663 -85.8794 -105.663 -4458.96 5.11765 -85.8794 5.11765 -4091.15 GPRESSURE: 2653 -4452.56 -102.98 -79.4001 -105.727 -4458.37 -0.344493 -83.7241 -7.14712 -4086.32 ENERGY: 2653 2588.3357 3623.9975 5555.6824 9.6935 -90817.1277 2310.4212 0.0000 0.0000 0.0000 -76728.9974 0.0000 -76728.9974 -76728.9974 0.0000 -4332.3465 -4332.4166 329585.6008 -4332.3465 -4332.4166 LINE MINIMIZER BRACKET: DX 0.000493277 0.000986555 DU -0.703191 2.41627 DUDX -2831.72 -186.986 5133.98 PRESSURE: 2654 -4448.19 -106.348 -87.3007 -106.348 -4461.24 -0.570349 -87.3007 -0.570349 -4080.64 GPRESSURE: 2654 -4452.55 -102.644 -81.265 -106.662 -4460.11 -1.81904 -83.2713 -7.89505 -4079.42 ENERGY: 2654 2587.2347 3623.0856 5555.8545 9.6043 -90814.5170 2307.3217 0.0000 0.0000 0.0000 -76731.4162 0.0000 -76731.4162 -76731.4162 0.0000 -4330.0264 -4330.6905 329585.6008 -4330.0264 -4330.6905 LINE MINIMIZER BRACKET: DX 9.86555e-05 0.000887899 DU -0.002453 2.41873 DUDX -186.986 342.95 5133.98 PRESSURE: 2655 -4448.34 -106.379 -87.3534 -106.379 -4461.47 -0.841322 -87.3534 -0.841322 -4080.19 GPRESSURE: 2655 -4452.53 -102.622 -81.3446 -106.706 -4460.2 -1.8709 -83.2307 -7.90994 -4079.05 ENERGY: 2655 2587.2583 3623.0638 5555.8652 9.6017 -90814.3750 2307.1707 0.0000 0.0000 0.0000 -76731.4153 0.0000 -76731.4153 -76731.4153 0.0000 -4330.0009 -4330.5946 329585.6008 -4330.0009 -4330.5946 LINE MINIMIZER BRACKET: DX 4.59932e-05 0.000887899 DU -0.000826938 2.41873 DUDX 95.8682 342.95 5133.98 PRESSURE: 2656 -4448.19 -106.348 -87.3007 -106.348 -4461.24 -0.57035 -87.3007 -0.57035 -4080.64 GPRESSURE: 2656 -4452.55 -102.644 -81.2649 -106.662 -4460.11 -1.81903 -83.2713 -7.89506 -4079.42 ENERGY: 2656 2587.2347 3623.0856 5555.8545 9.6043 -90814.5170 2307.3217 0.0000 0.0000 0.0000 -76731.4162 0.0000 -76731.4162 -76731.4162 0.0000 -4330.0264 -4330.6905 329585.6008 -4330.0264 -4330.6905 LINE MINIMIZER REDUCING GRADIENT FROM 5462.72 TO 5.46272 PRESSURE: 2657 -4449.87 -107.039 -86.3218 -107.039 -4459.97 -0.846804 -86.3218 -0.846804 -4077.04 GPRESSURE: 2657 -4453.59 -104.394 -81.049 -107.675 -4458.92 -1.07225 -83.8407 -7.84336 -4076.33 ENERGY: 2657 2586.8667 3622.8897 5555.6810 9.5996 -90816.9016 2308.4146 0.0000 0.0000 0.0000 -76733.4501 0.0000 -76733.4501 -76733.4501 0.0000 -4328.9590 -4329.6128 329585.6008 -4328.9590 -4329.6128 PRESSURE: 2658 -4452.89 -107.724 -85.2964 -107.724 -4459.92 -1.11879 -85.2964 -1.11879 -4074.72 GPRESSURE: 2658 -4454.75 -106.155 -80.8348 -108.698 -4457.75 -0.30376 -84.403 -7.78234 -4073.35 ENERGY: 2658 2587.2528 3622.9300 5555.5253 9.6159 -90819.3575 2309.6140 0.0000 0.0000 0.0000 -76734.4196 0.0000 -76734.4196 -76734.4196 0.0000 -4329.1755 -4328.6158 329585.6008 -4329.1755 -4328.6158 PRESSURE: 2659 -4462.62 -109.006 -83.0802 -109.006 -4463.79 -1.56262 -83.0802 -1.56262 -4073.66 GPRESSURE: 2659 -4457.1 -109.659 -80.3738 -110.718 -4455.75 1.35994 -85.5165 -7.54148 -4067.46 ENERGY: 2659 2590.2905 3623.7202 5555.2672 9.7119 -90824.4114 2312.3492 0.0000 0.0000 0.0000 -76733.0724 0.0000 -76733.0724 -76733.0724 0.0000 -4333.3595 -4326.7702 329585.6008 -4333.3595 -4326.7702 LINE MINIMIZER BRACKET: DX 0.000475269 0.000950538 DU -0.969521 1.34721 DUDX -3174.39 -878.334 3749.62 PRESSURE: 2660 -4454.33 -107.981 -84.93 -107.981 -4460.24 -1.2066 -84.93 -1.2066 -4074.15 GPRESSURE: 2660 -4455.16 -106.834 -80.7875 -109.09 -4457.32 0.013019 -84.6611 -7.74082 -4072.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2660 2587.6000 3623.0080 5555.4704 9.6277 -90820.2949 2310.1019 0.0000 0.0000 0.0000 -76734.4869 0.0000 -76734.4869 -76734.4869 0.0000 -4329.5724 -4328.2326 329585.6008 -4329.5724 -4328.2326 LINE MINIMIZER BRACKET: DX 0.000181842 0.000768696 DU -0.0672981 1.41451 DUDX -878.334 2.8898 3749.62 LINE MINIMIZER REDUCING GRADIENT FROM 5303.27 TO 5.30327 PRESSURE: 2661 -4459.58 -109.596 -86.0762 -109.596 -4464.6 -3.31673 -86.0762 -3.31673 -4072.47 GPRESSURE: 2661 -4455.09 -109.178 -82.6587 -110.777 -4459.06 -1.56123 -86.3341 -8.71062 -4069.93 ENERGY: 2661 2588.5000 3623.0184 5555.3279 9.6320 -90824.1675 2311.2327 0.0000 0.0000 0.0000 -76736.4564 0.0000 -76736.4564 -76736.4564 0.0000 -4332.2187 -4328.0277 329585.6008 -4332.2187 -4328.0277 PRESSURE: 2662 -4466.12 -111.199 -87.0997 -111.199 -4470.32 -5.38699 -87.0997 -5.38699 -4071.89 GPRESSURE: 2662 -4455.19 -111.531 -84.4446 -112.477 -4461.03 -3.1093 -87.9297 -9.65608 -4067.67 ENERGY: 2662 2590.2827 3623.2921 5555.2002 9.6521 -90828.1525 2312.4676 0.0000 0.0000 0.0000 -76737.2579 0.0000 -76737.2579 -76737.2579 0.0000 -4336.1128 -4327.9619 329585.6008 -4336.1128 -4327.9619 PRESSURE: 2663 -4482.72 -114.414 -89.1975 -114.414 -4484.99 -9.57315 -89.1975 -9.57315 -4074.29 GPRESSURE: 2663 -4455.52 -116.318 -88.1872 -115.94 -4464.84 -6.28941 -91.3123 -11.6401 -4063.45 ENERGY: 2663 2596.5026 3624.6295 5554.9887 9.7396 -90836.2088 2315.2658 0.0000 0.0000 0.0000 -76735.0825 0.0000 -76735.0825 -76735.0825 0.0000 -4347.3326 -4327.9354 329585.6008 -4347.3326 -4327.9354 LINE MINIMIZER BRACKET: DX 0.000494868 0.000989736 DU -0.801417 2.17534 DUDX -2815.51 -319.357 4709.83 PRESSURE: 2664 -4467.56 -111.526 -87.3238 -111.526 -4471.59 -5.81309 -87.3238 -5.81309 -4071.86 GPRESSURE: 2664 -4455.2 -112.01 -84.8247 -112.824 -4461.41 -3.43462 -88.2739 -9.85894 -4067.17 ENERGY: 2664 2590.7452 3623.3784 5555.1764 9.6581 -90828.9317 2312.7274 0.0000 0.0000 0.0000 -76737.2463 0.0000 -76737.2463 -76737.2463 0.0000 -4337.0043 -4327.9293 329585.6008 -4337.0043 -4327.9293 LINE MINIMIZER BRACKET: DX 0.000494868 9.89736e-05 DU -0.801417 0.0115576 DUDX -2815.51 -319.357 181.254 PRESSURE: 2665 -4466.65 -111.319 -87.192 -111.319 -4470.8 -5.55765 -87.192 -5.55765 -4071.89 GPRESSURE: 2665 -4455.2 -111.705 -84.5951 -112.603 -4461.18 -3.24315 -88.0656 -9.74524 -4067.5 ENERGY: 2665 2590.4479 3623.3225 5555.1914 9.6542 -90828.4451 2312.5622 0.0000 0.0000 0.0000 -76737.2669 0.0000 -76737.2669 -76737.2669 0.0000 -4336.4427 -4327.9588 329585.6008 -4336.4427 -4327.9588 LINE MINIMIZER BRACKET: DX 3.62367e-05 6.27369e-05 DU -0.00904966 0.0206072 DUDX -319.357 -136.064 181.254 PRESSURE: 2666 -4466.8 -111.343 -87.2046 -111.343 -4470.91 -5.59621 -87.2046 -5.59621 -4071.91 GPRESSURE: 2666 -4455.22 -111.744 -84.622 -112.628 -4461.22 -3.27207 -88.0895 -9.76251 -4067.47 ENERGY: 2666 2590.4906 3623.3304 5555.1892 9.6548 -90828.5297 2312.5863 0.0000 0.0000 0.0000 -76737.2785 0.0000 -76737.2785 -76737.2785 0.0000 -4336.5394 -4327.9700 329585.6008 -4336.5394 -4327.9700 LINE MINIMIZER BRACKET: DX 9.18794e-06 5.3549e-05 DU -0.0115598 0.032167 DUDX -136.064 -89.6375 181.254 PRESSURE: 2667 -4466.87 -111.351 -87.2167 -111.351 -4470.97 -5.61367 -87.2167 -5.61367 -4071.9 GPRESSURE: 2667 -4455.21 -111.76 -84.6429 -112.637 -4461.23 -3.28425 -88.1079 -9.76807 -4067.44 ENERGY: 2667 2590.5156 3623.3351 5555.1879 9.6551 -90828.5661 2312.6003 0.0000 0.0000 0.0000 -76737.2722 0.0000 -76737.2722 -76737.2722 0.0000 -4336.5809 -4327.9614 329585.6008 -4336.5809 -4327.9614 LINE MINIMIZER BRACKET: DX 9.18794e-06 5.3549e-06 DU -0.0115598 0.00631291 DUDX -136.064 -89.6375 -62.5545 PRESSURE: 2668 -4466.8 -111.343 -87.2046 -111.343 -4470.91 -5.59621 -87.2046 -5.59621 -4071.91 GPRESSURE: 2668 -4455.22 -111.744 -84.622 -112.628 -4461.22 -3.27207 -88.0895 -9.76251 -4067.47 ENERGY: 2668 2590.4906 3623.3304 5555.1892 9.6548 -90828.5297 2312.5863 0.0000 0.0000 0.0000 -76737.2785 0.0000 -76737.2785 -76737.2785 0.0000 -4336.5394 -4327.9700 329585.6008 -4336.5394 -4327.9700 LINE MINIMIZER REDUCING GRADIENT FROM 5505.21 TO 5.50521 PRESSURE: 2669 -4467.45 -110.456 -85.9698 -110.456 -4470.67 -4.02049 -85.9698 -4.02049 -4080.1 GPRESSURE: 2669 -4454.3 -111.759 -83.8959 -111.983 -4460.12 -3.31493 -86.9423 -8.02999 -4072.95 ENERGY: 2669 2590.0867 3623.6118 5555.0914 9.6650 -90831.5601 2313.8459 0.0000 0.0000 0.0000 -76739.2592 0.0000 -76739.2592 -76739.2592 0.0000 -4339.4087 -4329.1247 329585.6008 -4339.4087 -4329.1247 PRESSURE: 2670 -4469.35 -109.572 -84.646 -109.572 -4471.55 -2.43688 -84.646 -2.43688 -4089.5 GPRESSURE: 2670 -4453.47 -111.793 -83.1399 -111.355 -4458.99 -3.35014 -85.7673 -6.28988 -4078.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670 2590.6470 3624.1949 5555.0152 9.6982 -90834.6293 2315.2201 0.0000 0.0000 0.0000 -76739.8539 0.0000 -76739.8539 -76739.8539 0.0000 -4343.4644 -4330.3337 329585.6008 -4343.4644 -4330.3337 PRESSURE: 2671 -4476.83 -107.755 -81.7377 -107.755 -4476.98 0.743769 -81.7377 0.743769 -4111.98 GPRESSURE: 2671 -4452.07 -111.862 -81.5266 -110.104 -4456.95 -3.38095 -83.3269 -2.80226 -4090.14 ENERGY: 2671 2594.6704 3626.2660 5554.9273 9.8341 -90841.0078 2318.3305 0.0000 0.0000 0.0000 -76736.9794 0.0000 -76736.9794 -76736.9794 0.0000 -4355.2607 -4333.0513 329585.6008 -4355.2607 -4333.0513 LINE MINIMIZER BRACKET: DX 0.000485704 0.000971407 DU -0.59465 2.87446 DUDX -2688.93 138.384 5840.39 PRESSURE: 2672 -4469.08 -109.669 -84.7735 -109.669 -4471.4 -2.58834 -84.7735 -2.58834 -4088.52 GPRESSURE: 2672 -4453.53 -111.795 -83.2083 -111.428 -4459.09 -3.34036 -85.8767 -6.45796 -4077.99 ENERGY: 2672 2590.5475 3624.1230 5555.0219 9.6938 -90834.3171 2315.0774 0.0000 0.0000 0.0000 -76739.8535 0.0000 -76739.8535 -76739.8535 0.0000 -4343.0014 -4330.2064 329585.6008 -4343.0014 -4330.2064 LINE MINIMIZER BRACKET: DX 4.85704e-05 0.000971407 DU -0.000419563 2.87446 DUDX -144.799 138.384 5840.39 PRESSURE: 2673 -4469.22 -109.616 -84.7147 -109.616 -4471.46 -2.51067 -84.7147 -2.51067 -4089.04 GPRESSURE: 2673 -4453.5 -111.792 -83.1797 -111.388 -4459.02 -3.3483 -85.828 -6.37123 -4078.29 ENERGY: 2673 2590.5990 3624.1607 5555.0183 9.6961 -90834.4808 2315.1528 0.0000 0.0000 0.0000 -76739.8539 0.0000 -76739.8539 -76739.8539 0.0000 -4343.2431 -4330.2723 329585.6008 -4343.2431 -4330.2723 LINE MINIMIZER BRACKET: DX 2.28583e-05 0.000971407 DU -2.29538e-06 2.87446 DUDX 5.14124 138.384 5840.39 PRESSURE: 2674 -4469.35 -109.572 -84.646 -109.572 -4471.55 -2.43688 -84.646 -2.43688 -4089.5 GPRESSURE: 2674 -4453.47 -111.793 -83.1399 -111.355 -4458.99 -3.35014 -85.7673 -6.28987 -4078.54 ENERGY: 2674 2590.6470 3624.1949 5555.0152 9.6982 -90834.6293 2315.2201 0.0000 0.0000 0.0000 -76739.8539 0.0000 -76739.8539 -76739.8539 0.0000 -4343.4644 -4330.3337 329585.6008 -4343.4644 -4330.3337 LINE MINIMIZER REDUCING GRADIENT FROM 5535.14 TO 5.53514 PRESSURE: 2675 -4467.04 -109.689 -83.0972 -109.689 -4468.67 -3.01358 -83.0972 -3.01358 -4080.15 GPRESSURE: 2675 -4456.16 -112.486 -82.4224 -111.588 -4459.21 -4.86315 -85.3539 -6.24289 -4072.21 ENERGY: 2675 2589.3082 3624.1079 5554.9146 9.6836 -90836.1036 2316.1666 0.0000 0.0000 0.0000 -76741.9227 0.0000 -76741.9227 -76741.9227 0.0000 -4338.6192 -4329.1952 329585.6008 -4338.6192 -4329.1952 PRESSURE: 2676 -4465.95 -109.766 -81.5223 -109.766 -4466.89 -3.62024 -81.5223 -3.62024 -4071.95 GPRESSURE: 2676 -4458.86 -113.174 -81.7258 -111.804 -4459.34 -6.39763 -84.9683 -6.22293 -4065.91 ENERGY: 2676 2588.7274 3624.2801 5554.8344 9.6880 -90837.5879 2317.2392 0.0000 0.0000 0.0000 -76742.8189 0.0000 -76742.8189 -76742.8189 0.0000 -4334.9326 -4328.0369 329585.6008 -4334.9326 -4328.0369 PRESSURE: 2677 -4467.49 -109.732 -78.294 -109.732 -4467.2 -4.78965 -78.294 -4.78965 -4059.14 GPRESSURE: 2677 -4464.37 -114.421 -80.3764 -112.119 -4459.83 -9.42735 -84.2349 -6.1339 -4053.46 ENERGY: 2677 2589.8476 3625.4018 5554.7351 9.7541 -90840.8117 2319.7844 0.0000 0.0000 0.0000 -76741.2887 0.0000 -76741.2887 -76741.2887 0.0000 -4331.2768 -4325.8877 329585.6008 -4331.2768 -4325.8877 LINE MINIMIZER BRACKET: DX 0.000471326 0.000942652 DU -0.896151 1.53023 DUDX -3158.6 -770.904 4054.89 PRESSURE: 2678 -4465.83 -109.766 -81.023 -109.766 -4466.59 -3.83487 -81.023 -3.83487 -4069.57 GPRESSURE: 2678 -4459.71 -113.374 -81.5213 -111.853 -4459.4 -6.91291 -84.8594 -6.23496 -4063.88 ENERGY: 2678 2588.7019 3624.3907 5554.8129 9.6935 -90838.0735 2317.6122 0.0000 0.0000 0.0000 -76742.8623 0.0000 -76742.8623 -76742.8623 0.0000 -4333.9976 -4327.6646 329585.6008 -4333.9976 -4327.6646 LINE MINIMIZER BRACKET: DX 0.00015176 0.000790892 DU -0.0433808 1.57361 DUDX -770.904 1.01509 4054.89 LINE MINIMIZER REDUCING GRADIENT FROM 5304.68 TO 5.30468 PRESSURE: 2679 -4461.15 -109.576 -80.3281 -109.576 -4461.95 -5.25342 -80.3281 -5.25342 -4060.85 GPRESSURE: 2679 -4458.95 -112.684 -81.7741 -110.52 -4458.57 -7.50045 -85.3802 -6.41819 -4059.23 ENERGY: 2679 2587.9991 3624.1978 5554.6885 9.6589 -90840.0185 2318.5830 0.0000 0.0000 0.0000 -76744.8912 0.0000 -76744.8912 -76744.8912 0.0000 -4327.9818 -4325.5841 329585.6008 -4327.9818 -4325.5841 PRESSURE: 2680 -4457.44 -109.464 -79.6591 -109.464 -4458.43 -6.66019 -79.6591 -6.66019 -4053.28 GPRESSURE: 2680 -4458.04 -112.098 -82.0987 -109.283 -4457.73 -8.07935 -85.9755 -6.58355 -4054.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2680 2588.0972 3624.2577 5554.5805 9.6394 -90841.9720 2319.6783 0.0000 0.0000 0.0000 -76745.7188 0.0000 -76745.7188 -76745.7188 0.0000 -4323.0532 -4323.4742 329585.6008 -4323.0532 -4323.4742 PRESSURE: 2681 -4453.59 -109.318 -78.0061 -109.318 -4454.94 -9.55176 -78.0061 -9.55176 -4041.56 GPRESSURE: 2681 -4456.36 -111.074 -82.5636 -106.944 -4456.19 -9.2561 -86.9969 -6.97687 -4045.69 ENERGY: 2681 2590.6994 3625.1362 5554.4141 9.6452 -90846.1280 2322.2635 0.0000 0.0000 0.0000 -76743.9696 0.0000 -76743.9696 -76743.9696 0.0000 -4316.6985 -4319.4122 329585.6008 -4316.6985 -4319.4122 LINE MINIMIZER BRACKET: DX 0.00048457 0.00096914 DU -0.827576 1.74923 DUDX -2931.21 -549.469 4255.74 PRESSURE: 2682 -4456.73 -109.437 -79.484 -109.437 -4457.81 -7.00552 -79.484 -7.00552 -4051.67 GPRESSURE: 2682 -4457.81 -111.966 -82.1602 -108.995 -4457.57 -8.22825 -86.0986 -6.64026 -4053.58 ENERGY: 2682 2588.2354 3624.3081 5554.5577 9.6371 -90842.4386 2319.9524 0.0000 0.0000 0.0000 -76745.7480 0.0000 -76745.7480 -76745.7480 0.0000 -4322.0700 -4322.9895 329585.6008 -4322.0700 -4322.9895 LINE MINIMIZER BRACKET: DX 0.000113089 0.000856051 DU -0.0291449 1.77838 DUDX -549.469 7.97966 4255.74 PRESSURE: 2683 -4456.8 -109.438 -79.4928 -109.438 -4457.86 -6.96875 -79.4928 -6.96875 -4051.82 GPRESSURE: 2683 -4457.84 -111.977 -82.1456 -109.022 -4457.58 -8.21161 -86.078 -6.63313 -4053.68 ENERGY: 2683 2588.2196 3624.3025 5554.5600 9.6373 -90842.3881 2319.9247 0.0000 0.0000 0.0000 -76745.7442 0.0000 -76745.7442 -76745.7442 0.0000 -4322.1611 -4323.0333 329585.6008 -4322.1611 -4323.0333 LINE MINIMIZER BRACKET: DX 1.13089e-05 0.000856051 DU -0.0037976 1.77838 DUDX -47.8311 7.97966 4255.74 PRESSURE: 2684 -4456.74 -109.437 -79.4856 -109.437 -4457.81 -7.00241 -79.4856 -7.00241 -4051.68 GPRESSURE: 2684 -4457.82 -111.968 -82.1595 -108.998 -4457.57 -8.22703 -86.0973 -6.64003 -4053.6 ENERGY: 2684 2588.2338 3624.3075 5554.5579 9.6371 -90842.4339 2319.9496 0.0000 0.0000 0.0000 -76745.7479 0.0000 -76745.7479 -76745.7479 0.0000 -4322.0794 -4322.9943 329585.6008 -4322.0794 -4322.9943 LINE MINIMIZER BRACKET: DX 1.13089e-06 0.000856051 DU -2.96541e-05 1.77838 DUDX 2.39349 7.97966 4255.74 PRESSURE: 2685 -4456.73 -109.437 -79.484 -109.437 -4457.81 -7.00552 -79.484 -7.00552 -4051.67 GPRESSURE: 2685 -4457.81 -111.966 -82.1602 -108.995 -4457.57 -8.22827 -86.0986 -6.64026 -4053.58 ENERGY: 2685 2588.2354 3624.3081 5554.5577 9.6371 -90842.4386 2319.9524 0.0000 0.0000 0.0000 -76745.7480 0.0000 -76745.7480 -76745.7480 0.0000 -4322.0700 -4322.9896 329585.6008 -4322.0700 -4322.9896 LINE MINIMIZER REDUCING GRADIENT FROM 5201.5 TO 5.2015 PRESSURE: 2686 -4454.16 -107.709 -78.583 -107.709 -4455.88 -7.32123 -78.583 -7.32123 -4061.99 GPRESSURE: 2686 -4453.76 -110.202 -81.3056 -107.11 -4455.5 -8.55947 -84.5193 -7.08065 -4059.97 ENERGY: 2686 2588.1887 3624.6552 5554.4757 9.6360 -90845.8329 2321.1692 0.0000 0.0000 0.0000 -76747.7081 0.0000 -76747.7081 -76747.7081 0.0000 -4324.0136 -4323.0770 329585.6008 -4324.0136 -4323.0770 PRESSURE: 2687 -4452.8 -106.022 -77.6856 -106.022 -4455.1 -7.60611 -77.6856 -7.60611 -4073.37 GPRESSURE: 2687 -4449.8 -108.507 -80.4927 -105.294 -4453.47 -8.85336 -82.9909 -7.48363 -4066.38 ENERGY: 2687 2588.9770 3625.2561 5554.4113 9.6557 -90849.2865 2322.5123 0.0000 0.0000 0.0000 -76748.4741 0.0000 -76748.4741 -76748.4741 0.0000 -4327.0910 -4323.2186 329585.6008 -4327.0910 -4323.2186 PRESSURE: 2688 -4453.31 -102.666 -75.7268 -102.666 -4456.99 -8.08922 -75.7268 -8.08922 -4099.41 GPRESSURE: 2688 -4441.76 -105.208 -78.856 -101.732 -4449.56 -9.34142 -79.9345 -8.18884 -4079.39 ENERGY: 2688 2593.0619 3627.2197 5554.3360 9.7575 -90856.3211 2325.5986 0.0000 0.0000 0.0000 -76746.3474 0.0000 -76746.3474 -76746.3474 0.0000 -4336.5687 -4323.5706 329585.6008 -4336.5687 -4323.5706 LINE MINIMIZER BRACKET: DX 0.000485148 0.000970296 DU -0.766023 2.12667 DUDX -2733.82 -256.241 4742.78 PRESSURE: 2689 -4452.62 -105.716 -77.4944 -105.716 -4455.05 -7.64843 -77.4944 -7.64843 -4075.77 GPRESSURE: 2689 -4448.97 -108.2 -80.3274 -104.965 -4453.04 -8.89602 -82.6793 -7.54849 -4067.66 ENERGY: 2689 2589.2349 3625.4067 5554.4006 9.6621 -90849.9611 2322.7966 0.0000 0.0000 0.0000 -76748.4602 0.0000 -76748.4602 -76748.4602 0.0000 -4327.8148 -4323.2249 329585.6008 -4327.8148 -4323.2249 LINE MINIMIZER BRACKET: DX 0.000485148 9.70296e-05 DU -0.766023 0.0138694 DUDX -2733.82 -256.241 240.867 PRESSURE: 2690 -4452.73 -105.915 -77.6192 -105.915 -4455.07 -7.61773 -77.6192 -7.61773 -4074.15 GPRESSURE: 2690 -4449.52 -108.399 -80.4346 -105.179 -4453.33 -8.86455 -82.8866 -7.50393 -4066.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2690 2589.0561 3625.3033 5554.4078 9.6576 -90849.5000 2322.6030 0.0000 0.0000 0.0000 -76748.4720 0.0000 -76748.4720 -76748.4720 0.0000 -4327.3151 -4323.2170 329585.6008 -4327.3151 -4323.2170 LINE MINIMIZER BRACKET: DX 0.000485148 3.11425e-05 DU -0.766023 0.00202885 DUDX -2733.82 -256.241 -96.6928 PRESSURE: 2691 -4452.8 -106.022 -77.6856 -106.022 -4455.1 -7.60611 -77.6856 -7.60611 -4073.37 GPRESSURE: 2691 -4449.8 -108.507 -80.4927 -105.294 -4453.47 -8.85334 -82.9909 -7.48362 -4066.38 ENERGY: 2691 2588.9770 3625.2561 5554.4113 9.6557 -90849.2865 2322.5123 0.0000 0.0000 0.0000 -76748.4741 0.0000 -76748.4741 -76748.4741 0.0000 -4327.0910 -4323.2186 329585.6008 -4327.0910 -4323.2186 LINE MINIMIZER REDUCING GRADIENT FROM 5697.49 TO 5.69749 PRESSURE: 2692 -4452.17 -106.86 -78.5383 -106.86 -4454.49 -7.92585 -78.5383 -7.92585 -4066.16 GPRESSURE: 2692 -4447.64 -109.848 -80.5068 -107.191 -4451.55 -10.0859 -81.8261 -8.77272 -4058.82 ENERGY: 2692 2589.1706 3625.2320 5554.3314 9.6566 -90852.3386 2323.4379 0.0000 0.0000 0.0000 -76750.5101 0.0000 -76750.5101 -76750.5101 0.0000 -4324.2750 -4319.3378 329585.6008 -4324.2750 -4319.3378 PRESSURE: 2693 -4452.95 -107.68 -79.3487 -107.68 -4455.12 -8.1951 -79.3487 -8.1951 -4060.17 GPRESSURE: 2693 -4445.69 -111.193 -80.5319 -109.085 -4449.69 -11.2662 -80.6904 -10.009 -4051.4 ENERGY: 2693 2590.2245 3625.4839 5554.2687 9.6743 -90855.5324 2324.4965 0.0000 0.0000 0.0000 -76751.3845 0.0000 -76751.3845 -76751.3845 0.0000 -4322.7460 -4315.5910 329585.6008 -4322.7460 -4315.5910 PRESSURE: 2694 -4458.05 -109.163 -80.7064 -109.163 -4459.7 -8.67066 -80.7064 -8.67066 -4051.54 GPRESSURE: 2694 -4441.78 -113.772 -80.4873 -112.76 -4445.78 -13.5549 -78.3391 -12.419 -4036.6 ENERGY: 2694 2594.9229 3626.8160 5554.1950 9.7603 -90861.9786 2327.0340 0.0000 0.0000 0.0000 -76749.2505 0.0000 -76749.2505 -76749.2505 0.0000 -4323.0989 -4308.0535 329585.6008 -4323.0989 -4308.0535 LINE MINIMIZER BRACKET: DX 0.000471567 0.000943134 DU -0.874425 2.13403 DUDX -3050.74 -390.364 4986.9 PRESSURE: 2695 -4453.27 -107.832 -79.4867 -107.832 -4455.34 -8.24686 -79.4867 -8.24686 -4059.1 GPRESSURE: 2695 -4445.33 -111.451 -80.5206 -109.455 -4449.27 -11.502 -80.4467 -10.2529 -4049.91 ENERGY: 2695 2590.5387 3625.5674 5554.2582 9.6799 -90856.1685 2324.7246 0.0000 0.0000 0.0000 -76751.3996 0.0000 -76751.3996 -76751.3996 0.0000 -4322.5710 -4314.8347 329585.6008 -4322.5710 -4314.8347 LINE MINIMIZER BRACKET: DX 9.43134e-05 0.000848821 DU -0.0151603 2.14919 DUDX -390.364 143.871 4986.9 PRESSURE: 2696 -4453.18 -107.792 -79.4517 -107.792 -4455.29 -8.23512 -79.4517 -8.23512 -4059.35 GPRESSURE: 2696 -4445.4 -111.387 -80.5205 -109.365 -4449.37 -11.4465 -80.5011 -10.1954 -4050.26 ENERGY: 2696 2590.4614 3625.5467 5554.2606 9.6785 -90856.0167 2324.6703 0.0000 0.0000 0.0000 -76751.3992 0.0000 -76751.3992 -76751.3992 0.0000 -4322.6065 -4315.0118 329585.6008 -4322.6065 -4315.0118 LINE MINIMIZER BRACKET: DX 2.22724e-05 0.000848821 DU -0.000399046 2.14919 DUDX 17.6199 143.871 4986.9 PRESSURE: 2697 -4453.27 -107.832 -79.4867 -107.832 -4455.34 -8.24686 -79.4867 -8.24686 -4059.1 GPRESSURE: 2697 -4445.33 -111.451 -80.5206 -109.455 -4449.27 -11.502 -80.4467 -10.2529 -4049.91 ENERGY: 2697 2590.5387 3625.5674 5554.2582 9.6799 -90856.1685 2324.7246 0.0000 0.0000 0.0000 -76751.3996 0.0000 -76751.3996 -76751.3996 0.0000 -4322.5710 -4314.8347 329585.6008 -4322.5710 -4314.8347 LINE MINIMIZER REDUCING GRADIENT FROM 4916.9 TO 4.9169 PRESSURE: 2698 -4447.48 -106.729 -80.2485 -106.729 -4448.47 -7.499 -80.2485 -7.499 -4048.58 GPRESSURE: 2698 -4444.02 -110.054 -80.0992 -107.802 -4445.54 -10.6599 -79.4763 -9.48971 -4046.19 ENERGY: 2698 2589.8137 3624.6828 5554.1250 9.6710 -90857.1097 2325.5520 0.0000 0.0000 0.0000 -76753.2651 0.0000 -76753.2651 -76753.2651 0.0000 -4314.8423 -4311.9168 329585.6008 -4314.8423 -4311.9168 PRESSURE: 2699 -4442.71 -105.632 -81.0516 -105.632 -4442.74 -6.7691 -81.0516 -6.7691 -4039.27 GPRESSURE: 2699 -4442.65 -108.668 -79.7787 -106.177 -4441.85 -9.83138 -78.6046 -8.74611 -4042.66 ENERGY: 2699 2589.7949 3624.0501 5554.0057 9.6778 -90858.1195 2326.4994 0.0000 0.0000 0.0000 -76754.0916 0.0000 -76754.0916 -76754.0916 0.0000 -4308.2381 -4309.0514 329585.6008 -4308.2381 -4309.0514 PRESSURE: 2700 -4436.6 -103.401 -82.3904 -103.401 -4434.5 -5.27412 -82.3904 -5.27412 -4023.68 GPRESSURE: 2700 -4439.99 -105.91 -79.0448 -102.918 -4434.41 -8.1263 -76.7707 -7.22465 -4035.61 TIMING: 2700 CPU: 27.0763, 0.00951108/step Wall: 27.0763, 0.00951108/step, 0.00343456 hours remaining, 3640.230469 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 2591.8815 3623.5414 5553.8086 9.7379 -90860.2354 2328.7719 0.0000 0.0000 0.0000 -76752.4941 0.0000 -76752.4941 -76752.4941 0.0000 -4298.2589 -4303.3353 329585.6008 -4298.2589 -4303.3353 LINE MINIMIZER BRACKET: DX 0.000485974 0.000971947 DU -0.826478 1.59752 DUDX -2732.57 -538.764 3891.02 PRESSURE: 2701 -4441.71 -105.355 -81.2604 -105.355 -4441.52 -6.56341 -81.2604 -6.56341 -4037.11 GPRESSURE: 2701 -4442.31 -108.321 -79.7183 -105.769 -4440.97 -9.60022 -78.4077 -8.53663 -4041.77 ENERGY: 2701 2589.8991 3623.9327 5553.9783 9.6818 -90858.3774 2326.7523 0.0000 0.0000 0.0000 -76754.1331 0.0000 -76754.1331 -76754.1331 0.0000 -4306.7780 -4308.3495 329585.6008 -4306.7780 -4308.3495 LINE MINIMIZER BRACKET: DX 0.000119972 0.000851976 DU -0.0415176 1.63904 DUDX -538.764 5.03066 3891.02 PRESSURE: 2702 -4441.82 -105.387 -81.2439 -105.387 -4441.63 -6.58138 -81.2439 -6.58138 -4037.32 GPRESSURE: 2702 -4442.36 -108.359 -79.7283 -105.813 -4441.05 -9.62122 -78.4316 -8.55341 -4041.86 ENERGY: 2702 2589.8867 3623.9438 5553.9810 9.6814 -90858.3534 2326.7267 0.0000 0.0000 0.0000 -76754.1338 0.0000 -76754.1338 -76754.1338 0.0000 -4306.9232 -4308.4220 329585.6008 -4306.9232 -4308.4220 LINE MINIMIZER BRACKET: DX 0.000107974 1.19972e-05 DU -0.0421704 0.000652779 DUDX -538.764 -49.3049 5.03066 PRESSURE: 2703 -4441.8 -105.379 -81.2479 -105.379 -4441.6 -6.57484 -81.2479 -6.57484 -4037.26 GPRESSURE: 2703 -4442.35 -108.35 -79.7262 -105.803 -4441.03 -9.61416 -78.4261 -8.54753 -4041.83 ENERGY: 2703 2589.8896 3623.9412 5553.9804 9.6815 -90858.3586 2326.7328 0.0000 0.0000 0.0000 -76754.1332 0.0000 -76754.1332 -76754.1332 0.0000 -4306.8880 -4308.4041 329585.6008 -4306.8880 -4308.4041 LINE MINIMIZER BRACKET: DX 0.000107974 2.85162e-06 DU -0.0421704 0.000538297 DUDX -538.764 -49.3049 -36.3836 PRESSURE: 2704 -4441.82 -105.387 -81.2439 -105.387 -4441.63 -6.58138 -81.2439 -6.58138 -4037.32 GPRESSURE: 2704 -4442.36 -108.359 -79.7283 -105.813 -4441.05 -9.62121 -78.4316 -8.55341 -4041.86 ENERGY: 2704 2589.8867 3623.9438 5553.9810 9.6814 -90858.3534 2326.7267 0.0000 0.0000 0.0000 -76754.1338 0.0000 -76754.1338 -76754.1338 0.0000 -4306.9232 -4308.4220 329585.6008 -4306.9232 -4308.4220 LINE MINIMIZER REDUCING GRADIENT FROM 5085.57 TO 5.08557 PRESSURE: 2705 -4436.95 -105.963 -82.8031 -105.963 -4439.07 -7.20749 -82.8031 -7.20749 -4044.52 GPRESSURE: 2705 -4441.66 -107.358 -81.4842 -104.469 -4442.04 -8.6734 -80.089 -7.70045 -4049.31 ENERGY: 2705 2588.7594 3623.2141 5553.8581 9.6931 -90859.4166 2327.9303 0.0000 0.0000 0.0000 -76755.9615 0.0000 -76755.9615 -76755.9615 0.0000 -4306.8470 -4311.0019 329585.6008 -4306.8470 -4311.0019 PRESSURE: 2706 -4433.33 -106.632 -84.2067 -106.632 -4437.6 -7.74239 -84.2067 -7.74239 -4052.9 GPRESSURE: 2706 -4441.11 -106.465 -83.1265 -103.231 -4443.03 -7.62926 -81.6261 -6.74779 -4056.92 ENERGY: 2706 2588.4780 3622.7513 5553.7527 9.7307 -90860.5607 2329.2486 0.0000 0.0000 0.0000 -76756.5994 0.0000 -76756.5994 -76756.5994 0.0000 -4307.9434 -4313.6854 329585.6008 -4307.9434 -4313.6854 PRESSURE: 2707 -4429.24 -107.97 -86.9266 -107.97 -4437.73 -8.91717 -86.9266 -8.91717 -4072.9 GPRESSURE: 2707 -4439.85 -104.707 -86.4369 -100.771 -4444.82 -5.619 -84.7456 -4.94541 -4072.29 ENERGY: 2707 2590.4547 3622.6273 5553.5939 9.8843 -90862.7927 2332.2431 0.0000 0.0000 0.0000 -76753.9893 0.0000 -76753.9893 -76753.9893 0.0000 -4313.2922 -4318.9853 329585.6008 -4313.2922 -4318.9853 LINE MINIMIZER BRACKET: DX 0.000482743 0.000965486 DU -0.637845 2.61012 DUDX -2539.95 13.2615 5150.72 PRESSURE: 2708 -4433.66 -106.547 -84.0429 -106.547 -4437.71 -7.70932 -84.0429 -7.70932 -4052.02 GPRESSURE: 2708 -4441.18 -106.536 -82.9367 -103.336 -4442.95 -7.75538 -81.4485 -6.86339 -4056.16 ENERGY: 2708 2588.4681 3622.7856 5553.7624 9.7258 -90860.4580 2329.1116 0.0000 0.0000 0.0000 -76756.6045 0.0000 -76756.6045 -76756.6045 0.0000 -4307.7990 -4313.4302 329585.6008 -4307.7990 -4313.4302 LINE MINIMIZER BRACKET: DX 0.000434469 4.82743e-05 DU -0.642988 0.0051425 DUDX -2539.95 -242.352 13.2615 PRESSURE: 2709 -4433.55 -106.572 -84.1089 -106.572 -4437.68 -7.73402 -84.1089 -7.73402 -4052.33 GPRESSURE: 2709 -4441.16 -106.507 -83.0119 -103.294 -4442.98 -7.72467 -81.5189 -6.83635 -4056.42 ENERGY: 2709 2588.4706 3622.7734 5553.7590 9.7275 -90860.4943 2329.1590 0.0000 0.0000 0.0000 -76756.6049 0.0000 -76756.6049 -76756.6049 0.0000 -4307.8487 -4313.5196 329585.6008 -4307.8487 -4313.5196 LINE MINIMIZER BRACKET: DX 1.67671e-05 3.15072e-05 DU -0.000351881 0.00549438 DUDX -242.352 -153.588 13.2615 PRESSURE: 2710 -4433.5 -106.589 -84.1315 -106.589 -4437.65 -7.73851 -84.1315 -7.73851 -4052.45 GPRESSURE: 2710 -4441.15 -106.5 -83.0378 -103.283 -4442.99 -7.70437 -81.544 -6.81785 -4056.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2710 2588.4720 3622.7681 5553.7575 9.7282 -90860.5067 2329.1800 0.0000 0.0000 0.0000 -76756.6009 0.0000 -76756.6009 -76756.6009 0.0000 -4307.8668 -4313.5547 329585.6008 -4307.8668 -4313.5547 LINE MINIMIZER BRACKET: DX 1.67671e-05 7.37734e-06 DU -0.000351881 0.00397477 DUDX -242.352 -153.588 -114.535 PRESSURE: 2711 -4433.55 -106.572 -84.1089 -106.572 -4437.68 -7.73402 -84.1089 -7.73402 -4052.33 GPRESSURE: 2711 -4441.16 -106.507 -83.0119 -103.294 -4442.98 -7.72467 -81.5189 -6.83635 -4056.42 ENERGY: 2711 2588.4706 3622.7734 5553.7590 9.7275 -90860.4943 2329.1590 0.0000 0.0000 0.0000 -76756.6049 0.0000 -76756.6049 -76756.6049 0.0000 -4307.8487 -4313.5196 329585.6008 -4307.8487 -4313.5196 LINE MINIMIZER REDUCING GRADIENT FROM 4960.42 TO 4.96042 PRESSURE: 2712 -4437.03 -109.401 -84.2308 -109.401 -4440.4 -8.91607 -84.2308 -8.91607 -4050.96 GPRESSURE: 2712 -4441.76 -108.168 -85.2951 -105.521 -4443.62 -7.15389 -83.2236 -6.42009 -4049.82 ENERGY: 2712 2588.6543 3622.7063 5553.6763 9.7197 -90863.4562 2330.2542 0.0000 0.0000 0.0000 -76758.4454 0.0000 -76758.4454 -76758.4454 0.0000 -4309.4647 -4311.7351 329585.6008 -4309.4647 -4311.7351 PRESSURE: 2713 -4441.56 -112.251 -84.2676 -112.251 -4444.17 -10.1248 -84.2676 -10.1248 -4050.72 GPRESSURE: 2713 -4442.33 -109.862 -87.5429 -107.765 -4444.24 -6.6071 -84.8975 -6.0323 -4043.36 ENERGY: 2713 2589.5867 3622.8868 5553.6089 9.7311 -90866.4425 2331.4535 0.0000 0.0000 0.0000 -76759.1755 0.0000 -76759.1755 -76759.1755 0.0000 -4312.1512 -4309.9768 329585.6008 -4312.1512 -4309.9768 PRESSURE: 2714 -4453.75 -117.823 -84.1094 -117.823 -4455.17 -12.3523 -84.1094 -12.3523 -4053.41 GPRESSURE: 2714 -4443.37 -113.137 -91.9685 -112.144 -4445.78 -5.32278 -88.1599 -5.07239 -4030.65 ENERGY: 2714 2593.6972 3623.9898 5553.5201 9.8115 -90872.5317 2334.1757 0.0000 0.0000 0.0000 -76757.3374 0.0000 -76757.3374 -76757.3374 0.0000 -4320.7768 -4306.6005 329585.6008 -4320.7768 -4306.6005 LINE MINIMIZER BRACKET: DX 0.000490015 0.000980029 DU -0.730091 1.83808 DUDX -2717.58 -470.56 4043.36 PRESSURE: 2715 -4442.61 -112.809 -84.234 -112.809 -4445.07 -10.371 -84.234 -10.371 -4050.8 GPRESSURE: 2715 -4442.45 -110.191 -87.9608 -108.204 -4444.39 -6.50199 -85.1985 -5.95834 -4042.07 ENERGY: 2715 2589.8638 3622.9527 5553.5972 9.7357 -90867.0522 2331.7068 0.0000 0.0000 0.0000 -76759.1959 0.0000 -76759.1959 -76759.1959 0.0000 -4312.8278 -4309.6371 329585.6008 -4312.8278 -4309.6371 LINE MINIMIZER BRACKET: DX 9.82829e-05 0.000881746 DU -0.0203772 1.85846 DUDX -470.56 -19.1832 4043.36 PRESSURE: 2716 -4443.48 -113.285 -84.2093 -113.285 -4445.95 -10.5848 -84.2093 -10.5848 -4050.91 GPRESSURE: 2716 -4442.46 -110.462 -88.3411 -108.573 -4444.55 -6.40052 -85.4744 -5.88635 -4040.92 ENERGY: 2716 2590.1381 3623.0204 5553.5873 9.7405 -90867.5793 2331.9378 0.0000 0.0000 0.0000 -76759.1553 0.0000 -76759.1553 -76759.1553 0.0000 -4313.4472 -4309.3104 329585.6008 -4313.4472 -4309.3104 LINE MINIMIZER BRACKET: DX 9.82829e-05 8.81746e-05 DU -0.0203772 0.0406252 DUDX -470.56 -19.1832 385.797 PRESSURE: 2717 -4442.71 -112.866 -84.228 -112.866 -4445.16 -10.3904 -84.228 -10.3904 -4050.82 GPRESSURE: 2717 -4442.47 -110.227 -87.9952 -108.25 -4444.4 -6.48989 -85.222 -5.94883 -4041.96 ENERGY: 2717 2589.8902 3622.9591 5553.5962 9.7362 -90867.1109 2331.7298 0.0000 0.0000 0.0000 -76759.1995 0.0000 -76759.1995 -76759.1995 0.0000 -4312.8953 -4309.6112 329585.6008 -4312.8953 -4309.6112 LINE MINIMIZER BRACKET: DX 8.81746e-06 7.93572e-05 DU -0.00354573 0.0441709 DUDX -19.1832 21.2956 385.797 PRESSURE: 2718 -4442.7 -112.86 -84.2309 -112.86 -4445.15 -10.3886 -84.2309 -10.3886 -4050.82 GPRESSURE: 2718 -4442.47 -110.224 -87.9941 -108.246 -4444.4 -6.49137 -85.2219 -5.94994 -4041.98 ENERGY: 2718 2589.8875 3622.9585 5553.5963 9.7361 -90867.1069 2331.7275 0.0000 0.0000 0.0000 -76759.2010 0.0000 -76759.2010 -76759.2010 0.0000 -4312.8907 -4309.6160 329585.6008 -4312.8907 -4309.6160 LINE MINIMIZER BRACKET: DX 7.93572e-06 8.81746e-07 DU -0.00505066 0.00150492 DUDX -19.1832 17.2333 21.2956 PRESSURE: 2719 -4442.69 -112.855 -84.2302 -112.855 -4445.14 -10.3857 -84.2302 -10.3857 -4050.82 GPRESSURE: 2719 -4442.47 -110.22 -87.9899 -108.241 -4444.4 -6.49132 -85.2186 -5.94978 -4041.99 ENERGY: 2719 2589.8851 3622.9579 5553.5964 9.7361 -90867.1003 2331.7254 0.0000 0.0000 0.0000 -76759.1994 0.0000 -76759.1994 -76759.1994 0.0000 -4312.8831 -4309.6169 329585.6008 -4312.8831 -4309.6169 LINE MINIMIZER BRACKET: DX 7.93572e-07 8.81746e-07 DU -0.00158373 0.00150492 DUDX 13.5975 17.2333 21.2956 PRESSURE: 2720 -4442.7 -112.86 -84.2309 -112.86 -4445.15 -10.3886 -84.2309 -10.3886 -4050.82 GPRESSURE: 2720 -4442.47 -110.224 -87.9941 -108.246 -4444.4 -6.49138 -85.2219 -5.94995 -4041.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2720 2589.8875 3622.9585 5553.5963 9.7361 -90867.1069 2331.7275 0.0000 0.0000 0.0000 -76759.2010 0.0000 -76759.2010 -76759.2010 0.0000 -4312.8907 -4309.6160 329585.6008 -4312.8907 -4309.6160 LINE MINIMIZER REDUCING GRADIENT FROM 4871.21 TO 4.87121 PRESSURE: 2721 -4448.42 -110.282 -82.7952 -110.282 -4445.86 -11.6852 -82.7952 -11.6852 -4052.75 GPRESSURE: 2721 -4442.39 -109.1 -87.6888 -107.099 -4439.87 -7.56926 -83.7319 -7.89978 -4040.91 ENERGY: 2721 2590.5429 3623.1737 5553.5094 9.6970 -90870.6260 2332.6991 0.0000 0.0000 0.0000 -76761.0040 0.0000 -76761.0040 -76761.0040 0.0000 -4315.6768 -4307.7252 329585.6008 -4315.6768 -4307.7252 PRESSURE: 2722 -4455.28 -107.826 -81.2207 -107.826 -4447.73 -12.9645 -81.2207 -12.9645 -4055.88 GPRESSURE: 2722 -4442.38 -108.096 -87.28 -106.082 -4435.42 -8.64445 -82.1346 -9.84561 -4040.03 ENERGY: 2722 2591.8604 3623.5961 5553.4349 9.6696 -90874.2505 2333.7745 0.0000 0.0000 0.0000 -76761.9149 0.0000 -76761.9149 -76761.9149 0.0000 -4319.6294 -4305.9434 329585.6008 -4319.6294 -4305.9434 PRESSURE: 2723 -4472.38 -102.804 -77.8986 -102.804 -4454.58 -15.5444 -77.8986 -15.5444 -4065.18 GPRESSURE: 2723 -4442.46 -105.985 -86.4075 -103.918 -4426.42 -10.8469 -78.8647 -13.8015 -4038.28 ENERGY: 2723 2596.4879 3625.0627 5553.3235 9.6500 -90881.5505 2336.2478 0.0000 0.0000 0.0000 -76760.7786 0.0000 -76760.7786 -76760.7786 0.0000 -4330.7137 -4302.3855 329585.6008 -4330.7137 -4302.3855 LINE MINIMIZER BRACKET: DX 0.000482561 0.000965122 DU -0.910925 1.13634 DUDX -2878.05 -877.796 3152.12 PRESSURE: 2724 -4458.52 -106.733 -80.5834 -106.733 -4448.77 -13.5378 -80.5834 -13.5378 -4057.54 GPRESSURE: 2724 -4442.35 -107.625 -87.1507 -105.603 -4433.43 -9.13085 -81.4979 -10.7087 -4039.67 ENERGY: 2724 2592.6252 3623.8397 5553.4069 9.6615 -90875.7786 2334.2662 0.0000 0.0000 0.0000 -76761.9790 0.0000 -76761.9790 -76761.9790 0.0000 -4321.6114 -4305.1522 329585.6008 -4321.6114 -4305.1522 LINE MINIMIZER BRACKET: DX 0.000206106 0.000759016 DU -0.0641113 1.20045 DUDX -877.796 -20.8477 3152.12 PRESSURE: 2725 -4459.81 -106.309 -80.3392 -106.309 -4449.25 -13.7559 -80.3392 -13.7559 -4058.21 GPRESSURE: 2725 -4442.39 -107.434 -87.0949 -105.405 -4432.75 -9.31621 -81.255 -11.033 -4039.55 ENERGY: 2725 2592.9374 3623.9389 5553.3972 9.6591 -90876.3695 2334.4522 0.0000 0.0000 0.0000 -76761.9847 0.0000 -76761.9847 -76761.9847 0.0000 -4322.4221 -4304.8945 329585.6008 -4322.4221 -4304.8945 LINE MINIMIZER BRACKET: DX 7.59016e-05 0.000683114 DU -0.0056504 1.2061 DUDX -20.8477 295.141 3152.12 PRESSURE: 2726 -4459.29 -106.48 -80.4436 -106.48 -4449.06 -13.6581 -80.4436 -13.6581 -4057.95 GPRESSURE: 2726 -4442.37 -107.512 -87.125 -105.484 -4433.03 -9.23133 -81.3584 -10.8923 -4039.61 ENERGY: 2726 2592.8108 3623.8987 5553.4010 9.6600 -90876.1383 2334.3776 0.0000 0.0000 0.0000 -76761.9902 0.0000 -76761.9902 -76761.9902 0.0000 -4322.1009 -4305.0034 329585.6008 -4322.1009 -4305.0034 LINE MINIMIZER BRACKET: DX 4.5595e-05 3.03065e-05 DU -0.0111701 0.00551974 DUDX -20.8477 168.899 295.141 PRESSURE: 2727 -4459.15 -106.529 -80.4658 -106.529 -4449.01 -13.6352 -80.4658 -13.6352 -4057.86 GPRESSURE: 2727 -4442.38 -107.533 -87.1236 -105.506 -4433.12 -9.21253 -81.3808 -10.8566 -4039.62 ENERGY: 2727 2592.7724 3623.8865 5553.4022 9.6603 -90876.0708 2334.3548 0.0000 0.0000 0.0000 -76761.9945 0.0000 -76761.9945 -76761.9945 0.0000 -4322.0072 -4305.0400 329585.6008 -4322.0072 -4305.0400 LINE MINIMIZER BRACKET: DX 3.62918e-05 9.30325e-06 DU -0.0154682 0.00429802 DUDX -20.8477 130.161 168.899 PRESSURE: 2728 -4459.08 -106.551 -80.4799 -106.551 -4448.98 -13.6255 -80.4799 -13.6255 -4057.83 GPRESSURE: 2728 -4442.38 -107.542 -87.1267 -105.516 -4433.16 -9.20447 -81.395 -10.8409 -4039.63 ENERGY: 2728 2592.7550 3623.8810 5553.4028 9.6605 -90876.0400 2334.3444 0.0000 0.0000 0.0000 -76761.9964 0.0000 -76761.9964 -76761.9964 0.0000 -4321.9646 -4305.0571 329585.6008 -4321.9646 -4305.0571 LINE MINIMIZER BRACKET: DX 3.20467e-05 4.24512e-06 DU -0.0173971 0.00192893 DUDX -20.8477 112.476 130.161 PRESSURE: 2729 -4459.02 -106.569 -80.4892 -106.569 -4448.96 -13.6227 -80.4892 -13.6227 -4057.79 GPRESSURE: 2729 -4442.38 -107.55 -87.1278 -105.524 -4433.18 -9.20292 -81.4039 -10.8335 -4039.63 ENERGY: 2729 2592.7419 3623.8768 5553.4032 9.6606 -90876.0098 2334.3365 0.0000 0.0000 0.0000 -76761.9907 0.0000 -76761.9907 -76761.9907 0.0000 -4321.9242 -4305.0619 329585.6008 -4321.9242 -4305.0619 LINE MINIMIZER BRACKET: DX 3.20467e-06 4.24512e-06 DU -0.00568568 0.00192893 DUDX 99.1384 112.476 130.161 PRESSURE: 2730 -4459.08 -106.551 -80.4799 -106.551 -4448.98 -13.6255 -80.4799 -13.6255 -4057.83 GPRESSURE: 2730 -4442.38 -107.542 -87.1267 -105.516 -4433.16 -9.20448 -81.395 -10.8409 -4039.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2730 2592.7550 3623.8810 5553.4028 9.6605 -90876.0401 2334.3444 0.0000 0.0000 0.0000 -76761.9964 0.0000 -76761.9964 -76761.9964 0.0000 -4321.9646 -4305.0571 329585.6008 -4321.9646 -4305.0571 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5753.11 TO 5.75311 PRESSURE: 2731 -4372.73 -133.283 -97.8358 -133.283 -4420.04 7.93612 -97.8358 7.93612 -4061.88 GPRESSURE: 2731 -4446.22 -131.291 -85.7766 -128.827 -4485.9 1.26247 -84.2116 -0.744878 -4122.41 ENERGY: 2731 2612.3563 3626.0144 5553.3949 10.0132 -90860.1196 2333.4702 0.0000 0.0000 0.0000 -76724.8706 0.0000 -76724.8706 -76724.8706 0.0000 -4284.8819 -4351.5076 329585.6008 -4284.8819 -4351.5076 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 37.1258 DUDX -5753.11 -5753.11 23855.4 PRESSURE: 2732 -4440.84 -111.869 -84.071 -111.869 -4441.98 -9.36196 -84.071 -9.36196 -4057.1 GPRESSURE: 2732 -4442.37 -112.284 -87.0385 -110.171 -4442.75 -7.13197 -82.1212 -8.83331 -4054.79 ENERGY: 2732 2589.1663 3622.5105 5553.3283 9.6310 -90872.9899 2334.0384 0.0000 0.0000 0.0000 -76764.3155 0.0000 -76764.3155 -76764.3155 0.0000 -4313.3059 -4313.3041 329585.6008 -4313.3059 -4313.3041 LINE MINIMIZER BRACKET: DX 0.000795191 0.00330081 DU -2.31904 39.4448 DUDX -5753.11 -6.61035 23855.4 PRESSURE: 2733 -4433.44 -114.055 -85.5328 -114.055 -4439.23 -7.61121 -85.5328 -7.61121 -4056.97 GPRESSURE: 2733 -4442.44 -114.231 -86.9782 -112.081 -4446.78 -6.28421 -82.4005 -8.01455 -4061.18 ENERGY: 2733 2588.7231 3622.1939 5553.3077 9.6325 -90871.6874 2333.9307 0.0000 0.0000 0.0000 -76763.8996 0.0000 -76763.8996 -76763.8996 0.0000 -4309.8821 -4316.8001 329585.6008 -4309.8821 -4316.8001 LINE MINIMIZER BRACKET: DX 0.000795191 0.000330081 DU -2.31904 0.415931 DUDX -5753.11 -6.61035 2378.99 PRESSURE: 2734 -4440.09 -112.087 -84.2143 -112.087 -4441.7 -9.1888 -84.2143 -9.1888 -4057.08 GPRESSURE: 2734 -4442.38 -112.478 -87.0292 -110.36 -4443.15 -7.04942 -82.1463 -8.75352 -4055.42 ENERGY: 2734 2589.0944 3622.4722 5553.3259 9.6307 -90872.8590 2334.0272 0.0000 0.0000 0.0000 -76764.3086 0.0000 -76764.3086 -76764.3086 0.0000 -4312.9571 -4313.6497 329585.6008 -4312.9571 -4313.6497 LINE MINIMIZER BRACKET: DX 0.000795191 3.30081e-05 DU -2.31904 0.00684027 DUDX -5753.11 -6.61035 231.945 PRESSURE: 2735 -4440.76 -111.891 -84.0857 -111.891 -4441.95 -9.34466 -84.0857 -9.34466 -4057.1 GPRESSURE: 2735 -4442.38 -112.304 -87.038 -110.19 -4442.79 -7.12375 -82.1241 -8.82533 -4054.85 ENERGY: 2735 2589.1588 3622.5066 5553.3280 9.6309 -90872.9767 2334.0373 0.0000 0.0000 0.0000 -76764.3150 0.0000 -76764.3150 -76764.3150 0.0000 -4313.2707 -4313.3384 329585.6008 -4313.2707 -4313.3384 LINE MINIMIZER BRACKET: DX 0.000795191 3.30081e-06 DU -2.31904 0.000480358 DUDX -5753.11 -6.61035 17.2452 PRESSURE: 2736 -4440.83 -111.872 -84.0725 -111.872 -4441.98 -9.3602 -84.0725 -9.3602 -4057.1 GPRESSURE: 2736 -4442.37 -112.286 -87.0384 -110.173 -4442.75 -7.13109 -82.1215 -8.83249 -4054.79 ENERGY: 2736 2589.1655 3622.5101 5553.3282 9.6310 -90872.9888 2334.0383 0.0000 0.0000 0.0000 -76764.3156 0.0000 -76764.3156 -76764.3156 0.0000 -4313.3025 -4313.3076 329585.6008 -4313.3025 -4313.3076 LINE MINIMIZER BRACKET: DX 3.30081e-07 2.97073e-06 DU -0.000109773 0.000590131 DUDX -6.61035 -4.22479 17.2452 LINE MINIMIZER REDUCING GRADIENT FROM 4918.47 TO 4.91847 PRESSURE: 2737 -4433.55 -109.241 -81.0476 -109.241 -4434.13 -7.35602 -81.0476 -7.35602 -4046.49 GPRESSURE: 2737 -4442.42 -109.253 -83.1321 -107.57 -4441.88 -6.91821 -78.3368 -8.54191 -4052.16 ENERGY: 2737 2587.7002 3622.4841 5553.3201 9.6008 -90872.6990 2333.3231 0.0000 0.0000 0.0000 -76766.2708 0.0000 -76766.2708 -76766.2708 0.0000 -4304.7214 -4312.1520 329585.6008 -4304.7214 -4312.1520 PRESSURE: 2738 -4426.58 -106.592 -77.9578 -106.592 -4426.55 -5.37341 -77.9578 -5.37341 -4036.16 GPRESSURE: 2738 -4442.58 -106.202 -79.1729 -104.95 -4441.1 -6.72162 -74.5013 -8.26473 -4049.64 ENERGY: 2738 2587.1406 3622.8257 5553.3281 9.6014 -90872.4244 2332.6514 0.0000 0.0000 0.0000 -76766.8771 0.0000 -76766.8771 -76766.8771 0.0000 -4296.4267 -4311.1049 329585.6008 -4296.4267 -4311.1049 PRESSURE: 2739 -4413.54 -101.274 -71.6505 -101.274 -4412.14 -1.50968 -71.6505 -1.50968 -4016.43 GPRESSURE: 2739 -4443.26 -100.077 -71.1663 -99.687 -4439.74 -6.40735 -66.7402 -7.7906 -4045.05 ENERGY: 2739 2588.7385 3624.6109 5553.3928 9.6943 -90871.9270 2331.4375 0.0000 0.0000 0.0000 -76764.0530 0.0000 -76764.0530 -76764.0530 0.0000 -4280.7056 -4309.3496 329585.6008 -4280.7056 -4309.3496 LINE MINIMIZER BRACKET: DX 0.000542403 0.00108481 DU -0.606302 2.8241 DUDX -2408.77 99.3388 5111.05 PRESSURE: 2740 -4427.26 -106.857 -78.2628 -106.857 -4427.3 -5.57091 -78.2628 -5.57091 -4037.18 GPRESSURE: 2740 -4442.56 -106.506 -79.5643 -105.212 -4441.18 -6.7404 -74.8797 -8.29175 -4049.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2740 2587.1558 3622.7750 5553.3266 9.5999 -90872.4538 2332.7167 0.0000 0.0000 0.0000 -76766.8798 0.0000 -76766.8798 -76766.8798 0.0000 -4297.2464 -4311.2077 329585.6008 -4297.2464 -4311.2077 LINE MINIMIZER BRACKET: DX 0.000488163 5.42403e-05 DU -0.608985 0.00268327 DUDX -2408.77 -151.405 99.3388 PRESSURE: 2741 -4427 -106.755 -78.1474 -106.755 -4427.01 -5.49821 -78.1474 -5.49821 -4036.8 GPRESSURE: 2741 -4442.56 -106.389 -79.4165 -105.111 -4441.15 -6.73514 -74.7366 -8.2831 -4049.8 ENERGY: 2741 2587.1490 3622.7937 5553.3271 9.6004 -90872.4432 2332.6920 0.0000 0.0000 0.0000 -76766.8809 0.0000 -76766.8809 -76766.8809 0.0000 -4296.9377 -4311.1694 329585.6008 -4296.9377 -4311.1694 LINE MINIMIZER BRACKET: DX 2.04412e-05 3.37991e-05 DU -0.00106019 0.00374346 DUDX -151.405 -56.9084 99.3388 PRESSURE: 2742 -4426.93 -106.727 -78.1137 -106.727 -4426.93 -5.47726 -78.1137 -5.47726 -4036.69 GPRESSURE: 2742 -4442.57 -106.357 -79.3737 -105.084 -4441.14 -6.73302 -74.6952 -8.28031 -4049.77 ENERGY: 2742 2587.1473 3622.7990 5553.3273 9.6006 -90872.4399 2332.6851 0.0000 0.0000 0.0000 -76766.8805 0.0000 -76766.8805 -76766.8805 0.0000 -4296.8508 -4311.1583 329585.6008 -4296.8508 -4311.1583 LINE MINIMIZER BRACKET: DX 2.04412e-05 5.73602e-06 DU -0.00106019 0.000376512 DUDX -151.405 -56.9084 -30.3914 PRESSURE: 2743 -4427 -106.755 -78.1474 -106.755 -4427.01 -5.49822 -78.1474 -5.49822 -4036.8 GPRESSURE: 2743 -4442.56 -106.389 -79.4165 -105.111 -4441.15 -6.73514 -74.7366 -8.28309 -4049.8 ENERGY: 2743 2587.1490 3622.7937 5553.3271 9.6004 -90872.4432 2332.6920 0.0000 0.0000 0.0000 -76766.8809 0.0000 -76766.8809 -76766.8809 0.0000 -4296.9377 -4311.1694 329585.6008 -4296.9377 -4311.1694 LINE MINIMIZER REDUCING GRADIENT FROM 5315.76 TO 5.31576 PRESSURE: 2744 -4431.46 -106.576 -77.261 -106.576 -4429.47 -6.66796 -77.261 -6.66796 -4037.54 GPRESSURE: 2744 -4442.59 -106.342 -79.149 -105.031 -4440.17 -8.80917 -74.643 -10.259 -4046.63 ENERGY: 2744 2587.8033 3623.7717 5553.3589 9.6038 -90875.4501 2332.0125 0.0000 0.0000 0.0000 -76768.8998 0.0000 -76768.8998 -76768.8998 0.0000 -4299.4888 -4309.7929 329585.6008 -4299.4888 -4309.7929 PRESSURE: 2745 -4436.16 -106.449 -76.3447 -106.449 -4432.08 -7.82629 -76.3447 -7.82629 -4038.48 GPRESSURE: 2745 -4442.65 -106.351 -78.8485 -105.002 -4439.14 -10.8673 -74.5155 -12.2229 -4043.47 ENERGY: 2745 2588.9508 3624.9441 5553.3979 9.6157 -90878.4663 2331.3902 0.0000 0.0000 0.0000 -76770.1677 0.0000 -76770.1677 -76770.1677 0.0000 -4302.2409 -4308.4219 329585.6008 -4302.2409 -4308.4219 PRESSURE: 2746 -4446.12 -106.096 -74.5308 -106.096 -4437.84 -10.1985 -74.5308 -10.1985 -4040.91 GPRESSURE: 2746 -4442.73 -106.277 -78.2606 -104.858 -4437.08 -15.0276 -74.2834 -16.1885 -4037.11 ENERGY: 2746 2592.7260 3627.8719 5553.4979 9.6648 -90884.4751 2330.3147 0.0000 0.0000 0.0000 -76770.3997 0.0000 -76770.3997 -76770.3997 0.0000 -4308.2892 -4305.6414 329585.6008 -4308.2892 -4305.6414 PRESSURE: 2747 -4468.38 -105.299 -70.8351 -105.299 -4451.6 -15.0162 -70.8351 -15.0162 -4048.34 GPRESSURE: 2747 -4442.84 -106.062 -76.9879 -104.512 -4432.94 -23.3788 -73.7325 -24.1455 -4024.64 ENERGY: 2747 2606.2035 3636.0583 5553.7866 9.8650 -90896.5688 2328.8280 0.0000 0.0000 0.0000 -76761.8273 0.0000 -76761.8273 -76761.8273 0.0000 -4322.7767 -4300.1417 329585.6008 -4322.7767 -4300.1417 LINE MINIMIZER BRACKET: DX 0.000902693 0.00180539 DU -0.232069 8.57239 DUDX -1963 1387.36 8083.69 PRESSURE: 2748 -4441.88 -106.26 -75.298 -106.26 -4435.3 -9.18928 -75.298 -9.18928 -4039.83 GPRESSURE: 2748 -4442.75 -106.32 -78.5119 -104.934 -4437.94 -13.2651 -74.3839 -14.51 -4039.83 ENERGY: 2748 2590.8928 3626.5421 5553.4521 9.6400 -90881.9611 2330.7410 0.0000 0.0000 0.0000 -76770.6932 0.0000 -76770.6932 -76770.6932 0.0000 -4305.6690 -4306.8409 329585.6008 -4305.6690 -4306.8409 LINE MINIMIZER BRACKET: DX 0.000521908 0.000380785 DU -0.525532 0.293463 DUDX -1963 -25.6646 1387.36 PRESSURE: 2749 -4442.31 -106.243 -75.2172 -106.243 -4435.55 -9.29823 -75.2172 -9.29823 -4039.93 GPRESSURE: 2749 -4442.76 -106.315 -78.4823 -104.926 -4437.86 -13.4498 -74.3692 -14.6858 -4039.56 ENERGY: 2749 2591.0603 3626.6688 5553.4565 9.6422 -90882.2173 2330.6966 0.0000 0.0000 0.0000 -76770.6930 0.0000 -76770.6930 -76770.6930 0.0000 -4305.9305 -4306.7266 329585.6008 -4305.9305 -4306.7266 LINE MINIMIZER BRACKET: DX 0.000521908 3.80785e-05 DU -0.525532 0.00023426 DUDX -1963 -25.6646 115.674 PRESSURE: 2750 -4442.05 -106.244 -75.266 -106.244 -4435.41 -9.24011 -75.266 -9.24011 -4039.87 GPRESSURE: 2750 -4442.76 -106.31 -78.5009 -104.922 -4437.91 -13.3465 -74.3783 -14.5876 -4039.73 TIMING: 2750 CPU: 27.5645, 0.00976222/step Wall: 27.5645, 0.00976222/step, 0.00338966 hours remaining, 3640.230469 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 2590.9599 3626.5930 5553.4539 9.6408 -90882.0675 2330.7231 0.0000 0.0000 0.0000 -76770.6968 0.0000 -76770.6968 -76770.6968 0.0000 -4305.7779 -4306.7984 329585.6008 -4305.7779 -4306.7984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750 LINE MINIMIZER BRACKET: DX 1.53578e-05 2.27207e-05 DU -0.00363786 0.00387212 DUDX -25.6646 31.3478 115.674 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 -4442.04 -106.246 -75.2685 -106.246 -4435.4 -9.23453 -75.2685 -9.23453 -4039.87 GPRESSURE: 2751 -4442.76 -106.311 -78.5013 -104.924 -4437.92 -13.338 -74.3782 -14.5793 -4039.74 ENERGY: 2751 2590.9532 3626.5879 5553.4537 9.6408 -90882.0584 2330.7248 0.0000 0.0000 0.0000 -76770.6980 0.0000 -76770.6980 -76770.6980 0.0000 -4305.7688 -4306.8044 329585.6008 -4305.7688 -4306.8044 LINE MINIMIZER BRACKET: DX 1.38221e-05 1.53578e-06 DU -0.00481855 0.00118069 DUDX -25.6646 25.6443 31.3478 PRESSURE: 2752 -4442.02 -106.249 -75.2696 -106.249 -4435.39 -9.22757 -75.2696 -9.22757 -4039.87 GPRESSURE: 2752 -4442.76 -106.313 -78.5005 -104.926 -4437.92 -13.3283 -74.3769 -14.57 -4039.75 ENERGY: 2752 2590.9471 3626.5833 5553.4536 9.6407 -90882.0511 2330.7265 0.0000 0.0000 0.0000 -76770.7000 0.0000 -76770.7000 -76770.7000 0.0000 -4305.7616 -4306.8108 329585.6008 -4305.7616 -4306.8108 LINE MINIMIZER BRACKET: DX 1.24399e-05 1.38221e-06 DU -0.00675416 0.00193561 DUDX -25.6646 20.5082 25.6443 PRESSURE: 2753 -4442.01 -106.248 -75.2728 -106.248 -4435.39 -9.22246 -75.2728 -9.22246 -4039.87 GPRESSURE: 2753 -4442.76 -106.312 -78.5021 -104.925 -4437.93 -13.3206 -74.378 -14.5628 -4039.76 ENERGY: 2753 2590.9416 3626.5792 5553.4534 9.6406 -90882.0440 2330.7279 0.0000 0.0000 0.0000 -76770.7012 0.0000 -76770.7012 -76770.7012 0.0000 -4305.7546 -4306.8161 329585.6008 -4305.7546 -4306.8161 LINE MINIMIZER BRACKET: DX 1.11959e-05 1.24399e-06 DU -0.00803943 0.00128527 DUDX -25.6646 15.8929 20.5082 PRESSURE: 2754 -4441.99 -106.246 -75.2741 -106.246 -4435.38 -9.21666 -75.2741 -9.21666 -4039.86 GPRESSURE: 2754 -4442.76 -106.309 -78.5019 -104.922 -4437.93 -13.3125 -74.3774 -14.5552 -4039.76 ENERGY: 2754 2590.9367 3626.5755 5553.4533 9.6405 -90882.0331 2330.7292 0.0000 0.0000 0.0000 -76770.6978 0.0000 -76770.6978 -76770.6978 0.0000 -4305.7430 -4306.8154 329585.6008 -4305.7430 -4306.8154 LINE MINIMIZER BRACKET: DX 1.11959e-06 1.24399e-06 DU -0.00341332 0.00128527 DUDX 11.7343 15.8929 20.5082 PRESSURE: 2755 -4442.01 -106.248 -75.2728 -106.248 -4435.39 -9.22246 -75.2728 -9.22246 -4039.87 GPRESSURE: 2755 -4442.76 -106.312 -78.5021 -104.925 -4437.93 -13.3206 -74.378 -14.5628 -4039.76 ENERGY: 2755 2590.9416 3626.5792 5553.4534 9.6406 -90882.0440 2330.7279 0.0000 0.0000 0.0000 -76770.7012 0.0000 -76770.7012 -76770.7012 0.0000 -4305.7546 -4306.8161 329585.6008 -4305.7546 -4306.8161 LINE MINIMIZER REDUCING GRADIENT FROM 7108.15 TO 7.10815 PRESSURE: 2756 -4446.85 -108.674 -74.9113 -108.674 -4443.44 -5.59742 -74.9113 -5.59742 -4053.22 GPRESSURE: 2756 -4443.06 -109.116 -77.612 -106.402 -4442.84 -10.0285 -75.3649 -10.1853 -4049.81 ENERGY: 2756 2591.8685 3627.6272 5553.3580 9.6431 -90887.2810 2330.3173 0.0000 0.0000 0.0000 -76774.4668 0.0000 -76774.4668 -76774.4668 0.0000 -4314.5024 -4311.9035 329585.6008 -4314.5024 -4311.9035 PRESSURE: 2757 -4452.7 -111.186 -74.5649 -111.186 -4452.27 -1.9533 -74.5649 -1.9533 -4067.59 GPRESSURE: 2757 -4443.36 -112 -76.767 -107.97 -4447.55 -6.70806 -76.413 -5.78591 -4059.91 ENERGY: 2757 2594.6614 3629.3291 5553.2859 9.6625 -90892.5583 2330.2073 0.0000 0.0000 0.0000 -76775.4120 0.0000 -76775.4120 -76775.4120 0.0000 -4324.1862 -4316.9431 329585.6008 -4324.1862 -4316.9431 PRESSURE: 2758 -4467.36 -116.257 -73.6304 -116.257 -4472.49 5.29057 -73.6304 5.29057 -4099.14 GPRESSURE: 2758 -4443.96 -117.774 -74.9181 -111.156 -4456.6 -0.111385 -78.3901 2.9785 -4080 ENERGY: 2758 2605.8548 3634.6927 5553.2112 9.7521 -90903.1858 2330.8653 0.0000 0.0000 0.0000 -76768.8096 0.0000 -76768.8096 -76768.8096 0.0000 -4346.3305 -4326.8528 329585.6008 -4346.3305 -4326.8528 LINE MINIMIZER BRACKET: DX 0.00073398 0.00146796 DU -0.945237 6.6024 DUDX -3241.26 619.58 8329.97 PRESSURE: 2759 -4451.68 -110.787 -74.6276 -110.787 -4450.81 -2.54953 -74.6276 -2.54953 -4065.21 GPRESSURE: 2759 -4443.32 -111.542 -76.9084 -107.725 -4446.83 -7.25188 -76.2476 -6.50587 -4058.29 ENERGY: 2759 2594.0808 3629.0082 5553.2960 9.6582 -90891.7131 2330.2050 0.0000 0.0000 0.0000 -76775.4648 0.0000 -76775.4648 -76775.4648 0.0000 -4322.5667 -4316.1447 329585.6008 -4322.5667 -4316.1447 LINE MINIMIZER BRACKET: DX 0.000614771 0.000119209 DU -0.997969 0.0527322 DUDX -3241.26 -7.11352 619.58 PRESSURE: 2760 -4451.78 -110.83 -74.6222 -110.83 -4450.94 -2.48263 -74.6222 -2.48263 -4065.44 GPRESSURE: 2760 -4443.32 -111.591 -76.8949 -107.753 -4446.89 -7.18999 -76.2653 -6.42641 -4058.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2760 2594.1367 3629.0395 5553.2950 9.6586 -90891.7930 2330.2049 0.0000 0.0000 0.0000 -76775.4583 0.0000 -76775.4583 -76775.4583 0.0000 -4322.7222 -4316.2193 329585.6008 -4322.7222 -4316.2193 LINE MINIMIZER BRACKET: DX 0.000614771 1.19209e-05 DU -0.997969 0.00647207 DUDX -3241.26 -7.11352 55.5652 PRESSURE: 2761 -4451.69 -110.792 -74.627 -110.792 -4450.82 -2.54091 -74.627 -2.54091 -4065.23 GPRESSURE: 2761 -4443.32 -111.547 -76.9069 -107.728 -4446.83 -7.24377 -76.2491 -6.49608 -4058.3 ENERGY: 2761 2594.0864 3629.0113 5553.2959 9.6583 -90891.7198 2330.2050 0.0000 0.0000 0.0000 -76775.4629 0.0000 -76775.4629 -76775.4629 0.0000 -4322.5808 -4316.1507 329585.6008 -4322.5808 -4316.1507 LINE MINIMIZER BRACKET: DX 0.000614771 1.19209e-06 DU -0.997969 0.00186209 DUDX -3241.26 -7.11352 -0.846987 PRESSURE: 2762 -4451.68 -110.787 -74.6276 -110.787 -4450.81 -2.54953 -74.6276 -2.54953 -4065.21 GPRESSURE: 2762 -4443.32 -111.542 -76.9085 -107.726 -4446.83 -7.25187 -76.2476 -6.50587 -4058.29 ENERGY: 2762 2594.0808 3629.0082 5553.2960 9.6582 -90891.7130 2330.2050 0.0000 0.0000 0.0000 -76775.4648 0.0000 -76775.4648 -76775.4648 0.0000 -4322.5667 -4316.1447 329585.6008 -4322.5667 -4316.1447 LINE MINIMIZER REDUCING GRADIENT FROM 8849.21 TO 8.84921 PRESSURE: 2763 -4447.69 -108.629 -76.452 -108.629 -4444.87 -4.17218 -76.452 -4.17218 -4045.59 GPRESSURE: 2763 -4449.58 -110.312 -79.242 -105.594 -4448.91 -8.59972 -79.7049 -5.89551 -4047.69 ENERGY: 2763 2591.2597 3628.1179 5553.1412 9.6197 -90890.9062 2329.3596 0.0000 0.0000 0.0000 -76779.4082 0.0000 -76779.4082 -76779.4082 0.0000 -4312.7176 -4315.3909 329585.6008 -4312.7176 -4315.3909 PRESSURE: 2764 -4444.96 -106.469 -78.3065 -106.469 -4440.09 -5.79091 -78.3065 -5.79091 -4027.24 GPRESSURE: 2764 -4455.81 -109.076 -81.6104 -103.474 -4450.94 -9.93984 -83.2018 -5.27732 -4037.09 ENERGY: 2764 2590.9628 3627.9470 5553.0213 9.6347 -90890.1605 2328.8876 0.0000 0.0000 0.0000 -76779.7071 0.0000 -76779.7071 -76779.7071 0.0000 -4304.0964 -4314.6146 329585.6008 -4304.0964 -4314.6146 PRESSURE: 2765 -4443.24 -102.273 -82.047 -102.273 -4433.69 -8.85849 -82.047 -8.85849 -3994.24 GPRESSURE: 2765 -4468.13 -106.74 -86.3882 -99.3904 -4454.56 -12.4736 -90.2797 -3.88192 -4015.83 ENERGY: 2765 2597.9414 3629.7601 5552.8864 9.8216 -90888.7004 2329.0342 0.0000 0.0000 0.0000 -76769.2567 0.0000 -76769.2567 -76769.2567 0.0000 -4290.3888 -4312.8406 329585.6008 -4290.3888 -4312.8406 LINE MINIMIZER BRACKET: DX 0.000655078 0.00131016 DU -0.29897 10.4505 DUDX -3238.62 2356.73 13514.2 PRESSURE: 2766 -4445.96 -107.364 -77.5491 -107.364 -4441.96 -5.11582 -77.5491 -5.11582 -4034.78 GPRESSURE: 2766 -4453.21 -109.584 -80.6364 -104.351 -4450.11 -9.38177 -81.755 -5.54005 -4041.54 ENERGY: 2766 2590.7800 3627.9311 5553.0673 9.6220 -90890.4746 2329.0403 0.0000 0.0000 0.0000 -76780.0340 0.0000 -76780.0340 -76780.0340 0.0000 -4307.5685 -4314.9534 329585.6008 -4307.5685 -4314.9534 LINE MINIMIZER BRACKET: DX 0.000380678 0.000274401 DU -0.625867 0.326896 DUDX -3238.62 14.5133 2356.73 PRESSURE: 2767 -4446.11 -107.482 -77.4344 -107.482 -4442.24 -5.02712 -77.4344 -5.02712 -4035.83 GPRESSURE: 2767 -4452.84 -109.648 -80.492 -104.466 -4450 -9.30867 -81.5441 -5.58068 -4042.14 ENERGY: 2767 2590.7896 3627.9388 5553.0741 9.6209 -90890.5133 2329.0666 0.0000 0.0000 0.0000 -76780.0232 0.0000 -76780.0232 -76780.0232 0.0000 -4308.0605 -4314.9926 329585.6008 -4308.0605 -4314.9926 LINE MINIMIZER BRACKET: DX 3.80678e-05 0.000274401 DU -0.0108125 0.326896 DUDX -310.608 14.5133 2356.73 PRESSURE: 2768 -4445.97 -107.374 -77.5433 -107.374 -4442 -5.10563 -77.5433 -5.10563 -4034.89 GPRESSURE: 2768 -4453.17 -109.589 -80.6276 -104.361 -4450.1 -9.37284 -81.7393 -5.5427 -4041.6 ENERGY: 2768 2590.7805 3627.9317 5553.0680 9.6219 -90890.4798 2329.0429 0.0000 0.0000 0.0000 -76780.0348 0.0000 -76780.0348 -76780.0348 0.0000 -4307.6190 -4314.9590 329585.6008 -4307.6190 -4314.9590 LINE MINIMIZER BRACKET: DX 3.4261e-05 3.80678e-06 DU -0.0115487 0.000736203 DUDX -310.608 -17.9934 14.5133 PRESSURE: 2769 -4445.97 -107.373 -77.5442 -107.373 -4441.99 -5.10686 -77.5442 -5.10686 -4034.88 GPRESSURE: 2769 -4453.18 -109.589 -80.6289 -104.36 -4450.1 -9.37388 -81.7411 -5.54261 -4041.59 ENERGY: 2769 2590.7805 3627.9317 5553.0679 9.6219 -90890.4791 2329.0426 0.0000 0.0000 0.0000 -76780.0345 0.0000 -76780.0345 -76780.0345 0.0000 -4307.6137 -4314.9583 329585.6008 -4307.6137 -4314.9583 LINE MINIMIZER BRACKET: DX 3.4261e-05 3.80678e-07 DU -0.0115487 0.00020802 DUDX -310.608 -17.9934 -14.7418 PRESSURE: 2770 -4445.97 -107.374 -77.5433 -107.374 -4442 -5.10563 -77.5433 -5.10563 -4034.89 GPRESSURE: 2770 -4453.17 -109.589 -80.6276 -104.361 -4450.1 -9.37284 -81.7393 -5.5427 -4041.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2770 2590.7805 3627.9317 5553.0680 9.6219 -90890.4798 2329.0429 0.0000 0.0000 0.0000 -76780.0348 0.0000 -76780.0348 -76780.0348 0.0000 -4307.6190 -4314.9590 329585.6008 -4307.6190 -4314.9590 LINE MINIMIZER REDUCING GRADIENT FROM 7959.57 TO 7.95957 PRESSURE: 2771 -4444.08 -107.214 -77.898 -107.214 -4437.98 -4.68 -77.898 -4.68 -4041.35 GPRESSURE: 2771 -4457.23 -110.898 -81.038 -106.348 -4447.08 -8.70437 -81.8803 -3.87949 -4047.36 ENERGY: 2771 2587.5962 3626.8402 5553.0132 9.6365 -90889.3916 2328.5583 0.0000 0.0000 0.0000 -76783.7472 0.0000 -76783.7472 -76783.7472 0.0000 -4307.8028 -4317.2222 329585.6008 -4307.8028 -4317.2222 PRESSURE: 2772 -4443.15 -107.006 -78.238 -107.006 -4434.84 -4.21995 -78.238 -4.21995 -4048.95 GPRESSURE: 2772 -4461.15 -112.155 -81.4678 -108.28 -4443.86 -7.9912 -82.0527 -2.16611 -4053.13 ENERGY: 2772 2586.6189 3626.4545 5552.9839 9.6850 -90888.2703 2328.3661 0.0000 0.0000 0.0000 -76784.1620 0.0000 -76784.1620 -76784.1620 0.0000 -4308.9779 -4319.3812 329585.6008 -4308.9779 -4319.3812 PRESSURE: 2773 -4444.47 -106.541 -78.925 -106.541 -4431.71 -3.3969 -78.925 -3.3969 -4067.63 GPRESSURE: 2773 -4468.87 -114.611 -82.4531 -112.086 -4437.44 -6.61866 -82.5129 1.19169 -4064.77 ENERGY: 2773 2591.2806 3627.8055 5553.0011 9.8848 -90886.1656 2328.8389 0.0000 0.0000 0.0000 -76775.3547 0.0000 -76775.3547 -76775.3547 0.0000 -4314.6026 -4323.6952 329585.6008 -4314.6026 -4323.6952 LINE MINIMIZER BRACKET: DX 0.000669612 0.00133922 DU -0.414776 8.80728 DUDX -3122.51 1706.7 11348.6 PRESSURE: 2774 -4443.33 -107.093 -78.1234 -107.093 -4435.87 -4.36871 -78.1234 -4.36871 -4046.01 GPRESSURE: 2774 -4459.69 -111.703 -81.3141 -107.582 -4445.04 -8.23424 -81.9957 -2.77594 -4050.99 ENERGY: 2774 2586.7212 3626.5139 5552.9917 9.6632 -90888.6629 2328.4029 0.0000 0.0000 0.0000 -76784.3698 0.0000 -76784.3698 -76784.3698 0.0000 -4308.4048 -4318.5747 329585.6008 -4308.4048 -4318.5747 LINE MINIMIZER BRACKET: DX 0.000423962 0.00024565 DU -0.62259 0.207814 DUDX -3122.51 -64.1898 1706.7 PRESSURE: 2775 -4443.31 -107.086 -78.1241 -107.086 -4435.76 -4.35722 -78.1241 -4.35722 -4046.3 GPRESSURE: 2775 -4459.83 -111.75 -81.3186 -107.654 -4444.93 -8.21358 -81.9905 -2.71794 -4051.21 ENERGY: 2775 2586.6976 3626.5037 5552.9908 9.6652 -90888.6249 2328.3975 0.0000 0.0000 0.0000 -76784.3701 0.0000 -76784.3701 -76784.3701 0.0000 -4308.4573 -4318.6574 329585.6008 -4308.4573 -4318.6574 LINE MINIMIZER BRACKET: DX 2.4565e-05 0.000221085 DU -0.000241281 0.208055 DUDX -64.1898 112.929 1706.7 PRESSURE: 2776 -4443.31 -107.093 -78.1296 -107.093 -4435.81 -4.36163 -78.1296 -4.36163 -4046.17 GPRESSURE: 2776 -4459.76 -111.732 -81.3226 -107.625 -4444.98 -8.22242 -81.9987 -2.7436 -4051.12 ENERGY: 2776 2586.7081 3626.5083 5552.9912 9.6643 -90888.6413 2328.4000 0.0000 0.0000 0.0000 -76784.3694 0.0000 -76784.3694 -76784.3694 0.0000 -4308.4317 -4318.6179 329585.6008 -4308.4317 -4318.6179 LINE MINIMIZER BRACKET: DX 1.12997e-05 0.000221085 DU -0.000649072 0.208055 DUDX 31.4716 112.929 1706.7 PRESSURE: 2777 -4443.31 -107.086 -78.1241 -107.086 -4435.76 -4.35722 -78.1241 -4.35722 -4046.3 GPRESSURE: 2777 -4459.83 -111.75 -81.3186 -107.654 -4444.93 -8.21359 -81.9905 -2.71794 -4051.21 ENERGY: 2777 2586.6976 3626.5037 5552.9908 9.6652 -90888.6249 2328.3975 0.0000 0.0000 0.0000 -76784.3701 0.0000 -76784.3701 -76784.3701 0.0000 -4308.4573 -4318.6574 329585.6008 -4308.4573 -4318.6574 LINE MINIMIZER REDUCING GRADIENT FROM 6815.96 TO 6.81596 PRESSURE: 2778 -4453.47 -110.505 -80.779 -110.505 -4449.39 -4.39911 -80.779 -4.39911 -4053.25 GPRESSURE: 2778 -4458.22 -114.823 -83.8874 -111.671 -4448.63 -7.32005 -83.4111 -2.86807 -4055.09 ENERGY: 2778 2589.1694 3625.0087 5552.8975 9.6336 -90893.0542 2328.8061 0.0000 0.0000 0.0000 -76787.5390 0.0000 -76787.5390 -76787.5390 0.0000 -4318.7049 -4320.6455 329585.6008 -4318.7049 -4320.6455 PRESSURE: 2779 -4464.68 -113.914 -83.4178 -113.914 -4463.93 -4.45609 -83.4178 -4.45609 -4061.14 GPRESSURE: 2779 -4456.78 -117.893 -86.4553 -115.689 -4452.44 -6.45673 -84.8318 -3.04665 -4059.06 ENERGY: 2779 2593.4873 3624.1448 5552.8218 9.6173 -90897.5794 2329.4219 0.0000 0.0000 0.0000 -76788.0863 0.0000 -76788.0863 -76788.0863 0.0000 -4329.9174 -4322.7607 329585.6008 -4329.9174 -4322.7607 PRESSURE: 2780 -4490.05 -120.748 -88.6995 -120.748 -4495.28 -4.52543 -88.6995 -4.52543 -4079.38 GPRESSURE: 2780 -4454.21 -124.062 -91.626 -123.763 -4459.93 -4.73906 -87.7368 -3.41705 -4066.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2780 2607.6671 3624.3113 5552.7230 9.6300 -90906.6252 2331.2647 0.0000 0.0000 0.0000 -76781.0291 0.0000 -76781.0291 -76781.0291 0.0000 -4354.9026 -4327.0268 329585.6008 -4354.9026 -4327.0268 LINE MINIMIZER BRACKET: DX 0.000671759 0.00134352 DU -0.547337 7.05716 DUDX -2789.96 1233.88 9278.31 PRESSURE: 2781 -4461.21 -112.898 -82.602 -112.898 -4459.52 -4.4376 -82.602 -4.4376 -4058.7 GPRESSURE: 2781 -4457.21 -116.979 -85.6602 -114.489 -4451.34 -6.71412 -84.3796 -2.9901 -4057.89 ENERGY: 2781 2591.9927 3624.3385 5552.8428 9.6206 -90896.2355 2329.2148 0.0000 0.0000 0.0000 -76788.2261 0.0000 -76788.2261 -76788.2261 0.0000 -4326.4732 -4322.1447 329585.6008 -4326.4732 -4322.1447 LINE MINIMIZER BRACKET: DX 0.000469463 0.000202296 DU -0.687198 0.13986 DUDX -2789.96 22.3146 1233.88 PRESSURE: 2782 -4460.42 -112.658 -82.4104 -112.658 -4458.5 -4.43335 -82.4104 -4.43335 -4058.14 GPRESSURE: 2782 -4457.31 -116.762 -85.4734 -114.204 -4451.09 -6.77287 -84.2721 -2.9779 -4057.61 ENERGY: 2782 2591.6697 3624.3917 5552.8479 9.6216 -90895.9259 2329.1694 0.0000 0.0000 0.0000 -76788.2257 0.0000 -76788.2257 -76788.2257 0.0000 -4325.6875 -4322.0048 329585.6008 -4325.6875 -4322.0048 LINE MINIMIZER BRACKET: DX 4.69463e-05 0.000202296 DU -0.000494015 0.13986 DUDX -258.886 22.3146 1233.88 PRESSURE: 2783 -4460.93 -112.815 -82.5362 -112.815 -4459.17 -4.43722 -82.5362 -4.43722 -4058.5 GPRESSURE: 2783 -4457.24 -116.902 -85.5958 -114.39 -4451.26 -6.7354 -84.3422 -2.98717 -4057.78 ENERGY: 2783 2591.8819 3624.3562 5552.8445 9.6209 -90896.1271 2329.1993 0.0000 0.0000 0.0000 -76788.2242 0.0000 -76788.2242 -76788.2242 0.0000 -4326.2020 -4322.0931 329585.6008 -4326.2020 -4322.0931 LINE MINIMIZER BRACKET: DX 1.59511e-05 0.000202296 DU -0.00190443 0.13986 DUDX -73.2329 22.3146 1233.88 PRESSURE: 2784 -4461.18 -112.89 -82.595 -112.89 -4459.48 -4.43758 -82.595 -4.43758 -4058.68 GPRESSURE: 2784 -4457.21 -116.97 -85.6533 -114.479 -4451.33 -6.71628 -84.3755 -2.98988 -4057.88 ENERGY: 2784 2591.9815 3624.3403 5552.8429 9.6206 -90896.2254 2329.2133 0.0000 0.0000 0.0000 -76788.2267 0.0000 -76788.2267 -76788.2267 0.0000 -4326.4467 -4322.1403 329585.6008 -4326.4467 -4322.1403 LINE MINIMIZER BRACKET: DX 1.4356e-05 1.59511e-06 DU -0.0024586 0.000554173 DUDX -73.2329 12.7599 22.3146 PRESSURE: 2785 -4461.16 -112.882 -82.5905 -112.882 -4459.45 -4.4381 -82.5905 -4.4381 -4058.66 GPRESSURE: 2785 -4457.22 -116.963 -85.6489 -114.47 -4451.32 -6.71879 -84.3734 -2.99003 -4057.86 ENERGY: 2785 2591.9715 3624.3419 5552.8431 9.6207 -90896.2146 2329.2119 0.0000 0.0000 0.0000 -76788.2256 0.0000 -76788.2256 -76788.2256 0.0000 -4326.4211 -4322.1345 329585.6008 -4326.4211 -4322.1345 LINE MINIMIZER BRACKET: DX 1.4356e-06 1.59511e-06 DU -0.00111295 0.000554173 DUDX 4.16534 12.7599 22.3146 PRESSURE: 2786 -4461.18 -112.89 -82.595 -112.89 -4459.48 -4.43758 -82.595 -4.43758 -4058.68 GPRESSURE: 2786 -4457.21 -116.97 -85.6533 -114.479 -4451.33 -6.71628 -84.3755 -2.98989 -4057.88 ENERGY: 2786 2591.9815 3624.3403 5552.8429 9.6206 -90896.2254 2329.2133 0.0000 0.0000 0.0000 -76788.2267 0.0000 -76788.2267 -76788.2267 0.0000 -4326.4467 -4322.1403 329585.6008 -4326.4467 -4322.1403 LINE MINIMIZER REDUCING GRADIENT FROM 6521.37 TO 6.52137 PRESSURE: 2787 -4471.68 -109.335 -82.8724 -109.335 -4466.46 -5.42831 -82.8724 -5.42831 -4067.38 GPRESSURE: 2787 -4458.93 -113.4 -84.9649 -111.28 -4453.08 -5.97829 -83.0482 -4.8607 -4061.24 ENERGY: 2787 2593.6635 3623.4299 5552.7899 9.6183 -90899.8555 2329.1426 0.0000 0.0000 0.0000 -76791.2114 0.0000 -76791.2114 -76791.2114 0.0000 -4335.1728 -4324.4187 329585.6008 -4335.1728 -4324.4187 PRESSURE: 2788 -4483.09 -105.771 -83.0595 -105.771 -4474.18 -6.32014 -83.0595 -6.32014 -4076.92 GPRESSURE: 2788 -4460.83 -109.808 -84.2043 -108.07 -4454.89 -5.13333 -81.6429 -6.62603 -4064.7 ENERGY: 2788 2596.9379 3623.0893 5552.7688 9.6544 -90903.5308 2329.2374 0.0000 0.0000 0.0000 -76791.8430 0.0000 -76791.8430 -76791.8430 0.0000 -4344.7285 -4326.8049 329585.6008 -4344.7285 -4326.8049 PRESSURE: 2789 -4508.67 -98.732 -83.3648 -98.732 -4491.89 -8.21061 -83.3648 -8.21061 -4098.13 GPRESSURE: 2789 -4465.18 -102.71 -82.6657 -101.744 -4458.69 -3.55667 -78.8052 -10.2563 -4071.54 ENERGY: 2789 2608.2657 3624.1183 5552.8223 9.8419 -90910.9308 2329.9180 0.0000 0.0000 0.0000 -76785.9646 0.0000 -76785.9646 -76785.9646 0.0000 -4366.2333 -4331.8037 329585.6008 -4366.2333 -4331.8037 LINE MINIMIZER BRACKET: DX 0.000646969 0.00129394 DU -0.6316 5.87844 DUDX -2824.76 869.616 8254.64 PRESSURE: 2790 -4480.3 -106.615 -83.0159 -106.615 -4472.3 -6.12416 -83.0159 -6.12416 -4074.55 GPRESSURE: 2790 -4460.35 -110.658 -84.3817 -108.831 -4454.47 -5.34679 -81.9736 -6.22511 -4063.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2790 2596.0232 3623.1182 5552.7709 9.6424 -90902.6462 2329.2002 0.0000 0.0000 0.0000 -76791.8913 0.0000 -76791.8913 -76791.8913 0.0000 -4342.3855 -4326.2162 329585.6008 -4342.3855 -4326.2162 LINE MINIMIZER BRACKET: DX 0.00049457 0.000152399 DU -0.679847 0.0482466 DUDX -2824.76 -0.476649 869.616 LINE MINIMIZER REDUCING GRADIENT FROM 6509.92 TO 6.50992 PRESSURE: 2791 -4468.03 -109.151 -85.887 -109.151 -4460.35 -5.48341 -85.887 -5.48341 -4074.61 GPRESSURE: 2791 -4454.95 -111.803 -86.2522 -110.341 -4448.76 -4.42005 -83.9955 -6.90788 -4062.59 ENERGY: 2791 2593.4286 3622.2265 5552.8138 9.6600 -90901.6079 2328.7006 0.0000 0.0000 0.0000 -76794.7783 0.0000 -76794.7783 -76794.7783 0.0000 -4334.3308 -4322.1021 329585.6008 -4334.3308 -4322.1021 PRESSURE: 2792 -4456.5 -111.707 -88.7969 -111.707 -4449.09 -4.9138 -88.7969 -4.9138 -4075.37 GPRESSURE: 2792 -4449.6 -112.994 -88.1735 -111.9 -4443.05 -3.58043 -86.0687 -7.67695 -4061.31 ENERGY: 2792 2592.3936 3621.9368 5552.8791 9.7021 -90900.4984 2328.3467 0.0000 0.0000 0.0000 -76795.2401 0.0000 -76795.2401 -76795.2401 0.0000 -4326.9863 -4317.9875 329585.6008 -4326.9863 -4317.9875 PRESSURE: 2793 -4435.89 -116.782 -94.5482 -116.782 -4428.91 -3.68085 -94.5482 -3.68085 -4079.34 GPRESSURE: 2793 -4439.15 -115.408 -91.9809 -115.044 -4431.93 -1.85319 -90.1703 -9.15726 -4058.98 ENERGY: 2793 2594.9985 3623.1640 5553.0768 9.8603 -90898.3074 2328.0721 0.0000 0.0000 0.0000 -76789.1357 0.0000 -76789.1357 -76789.1357 0.0000 -4314.7140 -4310.0211 329585.6008 -4314.7140 -4310.0211 LINE MINIMIZER BRACKET: DX 0.000614887 0.00122977 DU -0.461764 6.10437 DUDX -2680.08 1146.87 8793.72 PRESSURE: 2794 -4459.91 -110.939 -87.9038 -110.939 -4452.4 -5.08051 -87.9038 -5.08051 -4075.07 GPRESSURE: 2794 -4451.21 -112.635 -87.5789 -111.43 -4444.77 -3.82799 -85.4276 -7.43726 -4061.7 ENERGY: 2794 2592.5420 3621.9609 5552.8570 9.6868 -90900.8367 2328.4384 0.0000 0.0000 0.0000 -76795.3516 0.0000 -76795.3516 -76795.3516 0.0000 -4329.1252 -4319.2266 329585.6008 -4329.1252 -4319.2266 LINE MINIMIZER BRACKET: DX 0.000429098 0.000185789 DU -0.573297 0.111533 DUDX -2680.08 -9.16155 1146.87 PRESSURE: 2795 -4459.56 -111.015 -87.9932 -111.015 -4452.06 -5.05764 -87.9932 -5.05764 -4075.08 GPRESSURE: 2795 -4451.05 -112.671 -87.6389 -111.477 -4444.59 -3.79691 -85.4923 -7.4548 -4061.65 ENERGY: 2795 2592.5207 3621.9560 5552.8592 9.6883 -90900.7951 2328.4286 0.0000 0.0000 0.0000 -76795.3424 0.0000 -76795.3424 -76795.3424 0.0000 -4328.8989 -4319.0931 329585.6008 -4328.8989 -4319.0931 LINE MINIMIZER BRACKET: DX 0.000429098 1.85789e-05 DU -0.573297 0.00924135 DUDX -2680.08 -9.16155 106.437 PRESSURE: 2796 -4459.87 -110.947 -87.9125 -110.947 -4452.37 -5.07881 -87.9125 -5.07881 -4075.07 GPRESSURE: 2796 -4451.19 -112.639 -87.5847 -111.435 -4444.75 -3.82546 -85.4337 -7.43962 -4061.7 ENERGY: 2796 2592.5398 3621.9603 5552.8573 9.6870 -90900.8325 2328.4374 0.0000 0.0000 0.0000 -76795.3507 0.0000 -76795.3507 -76795.3507 0.0000 -4329.1024 -4319.2131 329585.6008 -4329.1024 -4319.2131 LINE MINIMIZER BRACKET: DX 0.000429098 1.85789e-06 DU -0.573297 0.000857134 DUDX -2680.08 -9.16155 2.39934 LINE MINIMIZER REDUCING GRADIENT FROM 5439.41 TO 5.43941 PRESSURE: 2797 -4454.27 -109.996 -82.5115 -109.996 -4449.43 -7.71217 -82.5115 -7.71217 -4063.23 GPRESSURE: 2797 -4454.54 -109.356 -81.6748 -108.605 -4449.07 -6.19084 -79.3657 -10.206 -4059.08 ENERGY: 2797 2590.6038 3621.0277 5552.8542 9.6482 -90900.6098 2328.6693 0.0000 0.0000 0.0000 -76797.8065 0.0000 -76797.8065 -76797.8065 0.0000 -4322.3090 -4320.8957 329585.6008 -4322.3090 -4320.8957 PRESSURE: 2798 -4449.24 -109.041 -77.0592 -109.041 -4447.13 -10.3364 -77.0592 -10.3364 -4052.18 GPRESSURE: 2798 -4457.82 -106.076 -75.7139 -105.768 -4453.47 -8.55366 -73.2428 -12.9761 -4056.62 ENERGY: 2798 2590.1098 3620.5450 5552.8694 9.6268 -90900.3701 2329.0211 0.0000 0.0000 0.0000 -76798.1980 0.0000 -76798.1980 -76798.1980 0.0000 -4316.1810 -4322.6364 329585.6008 -4316.1810 -4322.6364 PRESSURE: 2799 -4441.13 -107.091 -66.1425 -107.091 -4444.56 -15.6645 -66.1425 -15.6645 -4032.3 GPRESSURE: 2799 -4464.45 -99.4657 -63.782 -100.068 -4462.57 -13.3985 -60.9632 -18.6344 -4052.06 ENERGY: 2799 2593.4441 3620.9300 5552.9542 9.6355 -90899.9034 2330.0837 0.0000 0.0000 0.0000 -76792.8559 0.0000 -76792.8559 -76792.8559 0.0000 -4305.9965 -4326.3608 329585.6008 -4305.9965 -4326.3608 LINE MINIMIZER BRACKET: DX 0.000638789 0.00127758 DU -0.391499 5.34209 DUDX -2233.06 971.047 7373.91 PRESSURE: 2800 -4450.7 -109.326 -78.7405 -109.326 -4447.79 -9.55304 -78.7405 -9.55304 -4055.52 GPRESSURE: 2800 -4456.81 -107.074 -77.5498 -106.63 -4452.14 -7.84841 -75.1304 -12.1456 -4057.39 TIMING: 2800 CPU: 28.0538, 0.00978628/step Wall: 28.0538, 0.00978628/step, 0.00326209 hours remaining, 3640.230469 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 2590.1081 3620.6451 5552.8628 9.6315 -90900.4576 2328.9006 0.0000 0.0000 0.0000 -76798.3096 0.0000 -76798.3096 -76798.3096 0.0000 -4318.0031 -4322.1106 329585.6008 -4318.0031 -4322.1106 LINE MINIMIZER BRACKET: DX 0.000442979 0.000195809 DU -0.503066 0.111568 DUDX -2233.06 -10.8847 971.047 PRESSURE: 2801 -4450.56 -109.298 -78.575 -109.298 -4447.71 -9.63514 -78.575 -9.63514 -4055.18 GPRESSURE: 2801 -4456.91 -106.974 -77.3689 -106.544 -4452.26 -7.92206 -74.9443 -12.2328 -4057.31 ENERGY: 2801 2590.1021 3620.6332 5552.8634 9.6309 -90900.4467 2328.9121 0.0000 0.0000 0.0000 -76798.3049 0.0000 -76798.3049 -76798.3049 0.0000 -4317.8154 -4322.1602 329585.6008 -4317.8154 -4322.1602 LINE MINIMIZER BRACKET: DX 0.000442979 1.95809e-05 DU -0.503066 0.00472179 DUDX -2233.06 -10.8847 87.2968 PRESSURE: 2802 -4450.69 -109.323 -78.7239 -109.323 -4447.78 -9.561 -78.7239 -9.561 -4055.48 GPRESSURE: 2802 -4456.82 -107.063 -77.5316 -106.621 -4452.15 -7.85571 -75.1119 -12.154 -4057.38 ENERGY: 2802 2590.1074 3620.6439 5552.8629 9.6314 -90900.4573 2328.9017 0.0000 0.0000 0.0000 -76798.3099 0.0000 -76798.3099 -76798.3099 0.0000 -4317.9851 -4322.1164 329585.6008 -4317.9851 -4322.1164 LINE MINIMIZER BRACKET: DX 1.95809e-06 1.76228e-05 DU -0.000335303 0.0050571 DUDX -10.8847 -1.06407 87.2968 LINE MINIMIZER REDUCING GRADIENT FROM 5978.3 TO 5.9783 PRESSURE: 2803 -4448.6 -110.162 -83.7515 -110.162 -4446.43 -8.03818 -83.7515 -8.03818 -4057.38 GPRESSURE: 2803 -4453.4 -106.705 -82.1377 -106.684 -4450.4 -4.90582 -78.5774 -9.22975 -4061.08 ENERGY: 2803 2590.7364 3620.9405 5552.8161 9.6068 -90904.0397 2329.1444 0.0000 0.0000 0.0000 -76800.7955 0.0000 -76800.7955 -76800.7955 0.0000 -4317.4719 -4321.6280 329585.6008 -4317.4719 -4321.6280 PRESSURE: 2804 -4447.23 -111.006 -88.7488 -111.006 -4445.79 -6.55912 -88.7488 -6.55912 -4060.09 GPRESSURE: 2804 -4450.03 -106.355 -86.7101 -106.759 -4448.72 -2.01614 -82.0111 -6.35942 -4064.91 ENERGY: 2804 2592.6579 3621.6718 5552.7926 9.6147 -90907.6497 2329.5106 0.0000 0.0000 0.0000 -76801.4021 0.0000 -76801.4021 -76801.4021 0.0000 -4317.7002 -4321.2208 329585.6008 -4317.7002 -4321.2208 PRESSURE: 2805 -4446.83 -112.593 -98.6702 -112.593 -4446.45 -3.51677 -98.6702 -3.51677 -4067.59 GPRESSURE: 2805 -4443.67 -105.571 -95.759 -106.833 -4445.38 3.81123 -88.7993 -0.578509 -4072.65 ENERGY: 2805 2600.3837 3624.4363 5552.8158 9.7284 -90914.8757 2330.6115 0.0000 0.0000 0.0000 -76796.8999 0.0000 -76796.8999 -76796.8999 0.0000 -4320.2919 -4320.5666 329585.6008 -4320.2919 -4320.5666 LINE MINIMIZER BRACKET: DX 0.000575781 0.00115156 DU -0.606595 4.50215 DUDX -2679.6 619.338 7220.32 PRESSURE: 2806 -4447.43 -110.852 -87.8316 -110.852 -4445.81 -6.82781 -87.8316 -6.82781 -4059.52 GPRESSURE: 2806 -4450.65 -106.421 -85.8736 -106.747 -4448.99 -2.54467 -81.3841 -6.88537 -4064.19 ENERGY: 2806 2592.2046 3621.5037 5552.7952 9.6108 -90906.9671 2329.4335 0.0000 0.0000 0.0000 -76801.4193 0.0000 -76801.4193 -76801.4193 0.0000 -4317.5876 -4321.2757 329585.6008 -4317.5876 -4321.2757 LINE MINIMIZER BRACKET: DX 0.000469196 0.000106585 DU -0.623772 0.0171771 DUDX -2679.6 8.6182 619.338 PRESSURE: 2807 -4447.52 -110.773 -87.4135 -110.773 -4445.86 -6.94897 -87.4135 -6.94897 -4059.28 GPRESSURE: 2807 -4450.92 -106.439 -85.4908 -106.73 -4449.14 -2.78107 -81.0938 -7.11977 -4063.87 ENERGY: 2807 2592.0192 3621.4344 5552.7966 9.6094 -90906.6747 2329.4009 0.0000 0.0000 0.0000 -76801.4142 0.0000 -76801.4142 -76801.4142 0.0000 -4317.5552 -4321.3099 329585.6008 -4317.5552 -4321.3099 LINE MINIMIZER BRACKET: DX 4.69196e-05 0.000106585 DU -0.00506177 0.0171771 DUDX -260.274 8.6182 619.338 PRESSURE: 2808 -4447.43 -110.848 -87.789 -110.848 -4445.82 -6.83712 -87.789 -6.83712 -4059.51 GPRESSURE: 2808 -4450.67 -106.427 -85.8341 -106.749 -4449.01 -2.5654 -81.3542 -6.90603 -4064.16 ENERGY: 2808 2592.1857 3621.4966 5552.7953 9.6106 -90906.9398 2329.4302 0.0000 0.0000 0.0000 -76801.4213 0.0000 -76801.4213 -76801.4213 0.0000 -4317.5864 -4321.2813 329585.6008 -4317.5864 -4321.2813 LINE MINIMIZER BRACKET: DX 4.22276e-05 4.69196e-06 DU -0.00708549 0.00202372 DUDX -260.274 -18.3024 8.6182 PRESSURE: 2809 -4447.43 -110.848 -87.7932 -110.848 -4445.82 -6.83531 -87.7932 -6.83531 -4059.51 GPRESSURE: 2809 -4450.67 -106.426 -85.838 -106.749 -4449.01 -2.56236 -81.3571 -6.90301 -4064.17 ENERGY: 2809 2592.1876 3621.4973 5552.7953 9.6107 -90906.9430 2329.4305 0.0000 0.0000 0.0000 -76801.4216 0.0000 -76801.4216 -76801.4216 0.0000 -4317.5871 -4321.2813 329585.6008 -4317.5871 -4321.2813 LINE MINIMIZER BRACKET: DX 4.69196e-07 4.22276e-06 DU -0.000291139 0.00231486 DUDX -18.3024 -15.614 8.6182 PRESSURE: 2810 -4447.43 -110.848 -87.7969 -110.848 -4445.82 -6.8335 -87.7969 -6.8335 -4059.51 GPRESSURE: 2810 -4450.67 -106.425 -85.8413 -106.748 -4449.01 -2.5595 -81.3598 -6.90017 -4064.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2810 2592.1893 3621.4979 5552.7953 9.6107 -90906.9457 2329.4308 0.0000 0.0000 0.0000 -76801.4216 0.0000 -76801.4216 -76801.4216 0.0000 -4317.5875 -4321.2811 329585.6008 -4317.5875 -4321.2811 LINE MINIMIZER BRACKET: DX 4.22276e-07 3.80049e-06 DU -4.0854e-05 0.00235571 DUDX -15.614 -13.1919 8.6182 PRESSURE: 2811 -4447.43 -110.848 -87.8011 -110.848 -4445.82 -6.83288 -87.8011 -6.83288 -4059.51 GPRESSURE: 2811 -4450.67 -106.424 -85.8454 -106.748 -4449 -2.558 -81.3629 -6.89869 -4064.17 ENERGY: 2811 2592.1908 3621.4985 5552.7953 9.6107 -90906.9475 2329.4311 0.0000 0.0000 0.0000 -76801.4210 0.0000 -76801.4210 -76801.4210 0.0000 -4317.5871 -4321.2801 329585.6008 -4317.5871 -4321.2801 LINE MINIMIZER BRACKET: DX 4.22276e-07 3.80049e-07 DU -4.0854e-05 0.000582994 DUDX -15.614 -13.1919 -11.0128 PRESSURE: 2812 -4447.43 -110.848 -87.7969 -110.848 -4445.82 -6.8335 -87.7969 -6.8335 -4059.51 GPRESSURE: 2812 -4450.67 -106.425 -85.8413 -106.748 -4449.01 -2.5595 -81.3598 -6.90016 -4064.17 ENERGY: 2812 2592.1893 3621.4979 5552.7953 9.6107 -90906.9457 2329.4308 0.0000 0.0000 0.0000 -76801.4216 0.0000 -76801.4216 -76801.4216 0.0000 -4317.5875 -4321.2811 329585.6008 -4317.5875 -4321.2811 LINE MINIMIZER REDUCING GRADIENT FROM 5110.9 TO 5.1109 PRESSURE: 2813 -4453.27 -107.697 -84.8232 -107.697 -4446.08 -12.5161 -84.8232 -12.5161 -4063.75 GPRESSURE: 2813 -4451.94 -103.777 -84.1495 -105.351 -4445.83 -7.33539 -78.3112 -11.5542 -4061.9 ENERGY: 2813 2592.7972 3623.1815 5552.7332 9.5922 -90911.2544 2329.2573 0.0000 0.0000 0.0000 -76803.6931 0.0000 -76803.6931 -76803.6931 0.0000 -4321.0311 -4319.8901 329585.6008 -4321.0311 -4319.8901 PRESSURE: 2814 -4459.76 -104.517 -81.8449 -104.517 -4446.83 -18.1852 -81.8449 -18.1852 -4068.52 GPRESSURE: 2814 -4453.28 -101.109 -82.4537 -103.936 -4442.57 -12.1138 -75.2592 -16.2124 -4059.58 ENERGY: 2814 2594.5316 3625.2633 5552.6863 9.5918 -90915.5128 2329.1884 0.0000 0.0000 0.0000 -76804.2514 0.0000 -76804.2514 -76804.2514 0.0000 -4325.0385 -4318.4758 329585.6008 -4325.0385 -4318.4758 PRESSURE: 2815 -4474.9 -98.139 -75.9051 -98.139 -4450.18 -29.418 -75.9051 -29.418 -4080.01 GPRESSURE: 2815 -4456.32 -95.7792 -79.0706 -101.131 -4436.16 -21.6265 -69.1715 -25.4789 -4055.11 ENERGY: 2815 2601.3817 3630.6214 5552.6389 9.6448 -90924.1207 2329.3633 0.0000 0.0000 0.0000 -76800.4706 0.0000 -76800.4706 -76800.4706 0.0000 -4335.0305 -4315.8619 329585.6008 -4335.0305 -4315.8619 LINE MINIMIZER BRACKET: DX 0.000600538 0.00120108 DU -0.558373 3.78083 DUDX -2357.73 395.352 5903.59 PRESSURE: 2816 -4458.76 -105.012 -82.2988 -105.012 -4446.67 -17.3362 -82.2988 -17.3362 -4067.75 GPRESSURE: 2816 -4453.09 -101.528 -82.717 -104.168 -4443.04 -11.3943 -75.725 -15.5144 -4059.9 ENERGY: 2816 2594.2014 3624.9274 5552.6924 9.5907 -90914.8730 2329.1920 0.0000 0.0000 0.0000 -76804.2691 0.0000 -76804.2691 -76804.2691 0.0000 -4324.3958 -4318.6787 329585.6008 -4324.3958 -4318.6787 LINE MINIMIZER BRACKET: DX 0.000510953 8.95844e-05 DU -0.576074 0.0177014 DUDX -2357.73 -15.395 395.352 PRESSURE: 2817 -4458.86 -104.966 -82.2569 -104.966 -4446.68 -17.4183 -82.2569 -17.4183 -4067.83 GPRESSURE: 2817 -4453.11 -101.49 -82.6942 -104.149 -4442.99 -11.4634 -75.6819 -15.5812 -4059.87 ENERGY: 2817 2594.2332 3624.9606 5552.6917 9.5908 -90914.9354 2329.1916 0.0000 0.0000 0.0000 -76804.2674 0.0000 -76804.2674 -76804.2674 0.0000 -4324.4577 -4318.6567 329585.6008 -4324.4577 -4318.6567 LINE MINIMIZER BRACKET: DX 0.000510953 8.95844e-06 DU -0.576074 0.00170492 DUDX -2357.73 -15.395 25.6814 PRESSURE: 2818 -4458.77 -105.007 -82.2943 -105.007 -4446.67 -17.3447 -82.2943 -17.3447 -4067.76 GPRESSURE: 2818 -4453.09 -101.524 -82.7145 -104.166 -4443.04 -11.4015 -75.7204 -15.5213 -4059.9 ENERGY: 2818 2594.2045 3624.9308 5552.6923 9.5907 -90914.8794 2329.1920 0.0000 0.0000 0.0000 -76804.2691 0.0000 -76804.2691 -76804.2691 0.0000 -4324.4022 -4318.6767 329585.6008 -4324.4022 -4318.6767 LINE MINIMIZER BRACKET: DX 0.000510953 8.95844e-07 DU -0.576074 1.93412e-05 DUDX -2357.73 -15.395 -11.2876 PRESSURE: 2819 -4458.76 -105.012 -82.2988 -105.012 -4446.67 -17.3362 -82.2988 -17.3362 -4067.75 GPRESSURE: 2819 -4453.09 -101.528 -82.717 -104.168 -4443.04 -11.3943 -75.725 -15.5144 -4059.9 ENERGY: 2819 2594.2014 3624.9274 5552.6924 9.5907 -90914.8730 2329.1920 0.0000 0.0000 0.0000 -76804.2691 0.0000 -76804.2691 -76804.2691 0.0000 -4324.3958 -4318.6787 329585.6008 -4324.3958 -4318.6787 LINE MINIMIZER REDUCING GRADIENT FROM 4209.97 TO 4.20997 PRESSURE: 2820 -4450.3 -106.557 -81.6674 -106.557 -4447.12 -13.1489 -81.6674 -13.1489 -4058.75 GPRESSURE: 2820 -4450.98 -104.153 -83.9087 -107.027 -4446.59 -8.66878 -77.0005 -12.8823 -4054.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2820 2592.4272 3625.0743 5552.6175 9.5371 -90915.2573 2329.3748 0.0000 0.0000 0.0000 -76806.2265 0.0000 -76806.2265 -76806.2265 0.0000 -4318.7212 -4317.4633 329585.6008 -4318.7212 -4317.4633 PRESSURE: 2821 -4442.4 -108.093 -81.1065 -108.093 -4448.07 -8.94943 -81.1065 -8.94943 -4050.22 GPRESSURE: 2821 -4448.97 -106.771 -85.1575 -109.882 -4450.2 -5.93087 -78.3348 -10.2386 -4049.76 ENERGY: 2821 2591.5751 3625.5316 5552.5543 9.4968 -90915.6762 2329.6359 0.0000 0.0000 0.0000 -76806.8824 0.0000 -76806.8824 -76806.8824 0.0000 -4313.5647 -4316.3126 329585.6008 -4313.5647 -4316.3126 PRESSURE: 2822 -4427.91 -111.138 -79.8481 -111.138 -4451.49 -0.673313 -79.8481 -0.673313 -4034.74 GPRESSURE: 2822 -4444.94 -111.979 -87.4852 -115.577 -4457.59 -0.57887 -80.8317 -5.07357 -4039.82 ENERGY: 2822 2592.6360 3627.3780 5552.4628 9.4561 -90916.5378 2330.3925 0.0000 0.0000 0.0000 -76804.2124 0.0000 -76804.2124 -76804.2124 0.0000 -4304.7125 -4314.1180 329585.6008 -4304.7125 -4314.1180 LINE MINIMIZER BRACKET: DX 0.00062263 0.00124526 DU -0.655925 2.67004 DUDX -2089.79 29.2464 4265.15 PRESSURE: 2823 -4443.2 -107.943 -81.1601 -107.943 -4447.97 -9.37356 -81.1601 -9.37356 -4051.06 GPRESSURE: 2823 -4449.2 -106.513 -85.0309 -109.599 -4449.85 -6.20888 -78.1991 -10.5067 -4050.28 ENERGY: 2823 2591.6188 3625.4719 5552.5601 9.5002 -90915.6468 2329.6063 0.0000 0.0000 0.0000 -76806.8894 0.0000 -76806.8894 -76806.8894 0.0000 -4314.0734 -4316.4413 329585.6008 -4314.0734 -4316.4413 LINE MINIMIZER BRACKET: DX 0.000560367 6.2263e-05 DU -0.662881 0.00695591 DUDX -2089.79 -182.601 29.2464 PRESSURE: 2824 -4442.95 -107.992 -81.1419 -107.992 -4448 -9.24356 -81.1419 -9.24356 -4050.8 GPRESSURE: 2824 -4449.13 -106.595 -85.0689 -109.689 -4449.96 -6.12425 -78.2396 -10.4247 -4050.12 ENERGY: 2824 2591.6043 3625.4901 5552.5583 9.4991 -90915.6581 2329.6154 0.0000 0.0000 0.0000 -76806.8908 0.0000 -76806.8908 -76806.8908 0.0000 -4313.9176 -4316.4040 329585.6008 -4313.9176 -4316.4040 LINE MINIMIZER BRACKET: DX 1.93146e-05 4.29484e-05 DU -0.00142227 0.00837818 DUDX -182.601 -116.89 29.2464 PRESSURE: 2825 -4442.85 -108.012 -81.1383 -108.012 -4448.01 -9.18476 -81.1383 -9.18476 -4050.69 GPRESSURE: 2825 -4449.1 -106.63 -85.0884 -109.727 -4450.01 -6.08439 -78.2605 -10.3861 -4050.05 ENERGY: 2825 2591.5985 3625.4978 5552.5576 9.4987 -90915.6613 2329.6192 0.0000 0.0000 0.0000 -76806.8895 0.0000 -76806.8895 -76806.8895 0.0000 -4313.8510 -4316.3867 329585.6008 -4313.8510 -4316.3867 LINE MINIMIZER BRACKET: DX 1.93146e-05 8.04616e-06 DU -0.00142227 0.00129375 DUDX -182.601 -116.89 -89.5062 PRESSURE: 2826 -4442.95 -107.992 -81.1419 -107.992 -4448 -9.24356 -81.1419 -9.24356 -4050.8 GPRESSURE: 2826 -4449.13 -106.595 -85.0689 -109.689 -4449.96 -6.12426 -78.2396 -10.4247 -4050.12 ENERGY: 2826 2591.6043 3625.4901 5552.5583 9.4991 -90915.6580 2329.6154 0.0000 0.0000 0.0000 -76806.8908 0.0000 -76806.8908 -76806.8908 0.0000 -4313.9176 -4316.4040 329585.6008 -4313.9176 -4316.4040 LINE MINIMIZER REDUCING GRADIENT FROM 4647.91 TO 4.64791 PRESSURE: 2827 -4441.97 -103.381 -78.8255 -103.381 -4447.51 -10.1581 -78.8255 -10.1581 -4054.84 GPRESSURE: 2827 -4452.46 -102.772 -83.3727 -105.276 -4452.15 -8.97372 -77.5066 -13.6956 -4059.19 ENERGY: 2827 2589.5496 3625.0716 5552.4980 9.5156 -90915.5946 2330.0822 0.0000 0.0000 0.0000 -76808.8774 0.0000 -76808.8774 -76808.8774 0.0000 -4314.7742 -4321.2679 329585.6008 -4314.7742 -4321.2679 PRESSURE: 2828 -4441.38 -98.7549 -76.5311 -98.7549 -4447.41 -11.0435 -76.5311 -11.0435 -4059.4 GPRESSURE: 2828 -4455.75 -98.9364 -81.6932 -100.852 -4454.3 -11.8055 -76.7822 -16.954 -4068.35 ENERGY: 2828 2588.4105 3624.9461 5552.4541 9.5545 -90915.4971 2330.6299 0.0000 0.0000 0.0000 -76809.5020 0.0000 -76809.5020 -76809.5020 0.0000 -4316.0631 -4326.1331 329585.6008 -4316.0631 -4326.1331 PRESSURE: 2829 -4441.99 -89.4011 -72.015 -89.4011 -4448.75 -12.7263 -72.015 -12.7263 -4070.12 GPRESSURE: 2829 -4462.81 -91.1684 -78.3653 -91.9152 -4458.84 -17.4247 -75.3767 -23.4246 -4086.95 ENERGY: 2829 2588.8821 3625.5738 5552.4150 9.7004 -90915.4977 2331.9670 0.0000 0.0000 0.0000 -76806.9595 0.0000 -76806.9595 -76806.9595 0.0000 -4320.2874 -4336.2022 329585.6008 -4320.2874 -4336.2022 LINE MINIMIZER BRACKET: DX 0.00056587 0.00113174 DU -0.624565 2.54254 DUDX -2334.69 -20.2009 4612.36 PRESSURE: 2830 -4441.33 -97.8238 -76.0689 -97.8238 -4447.45 -11.2091 -76.0689 -11.2091 -4060.4 GPRESSURE: 2830 -4456.43 -98.1616 -81.3537 -99.9611 -4454.74 -12.3605 -76.6335 -17.5972 -4070.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2830 2588.2926 3624.9561 5552.4472 9.5650 -90915.4898 2330.7491 0.0000 0.0000 0.0000 -76809.4797 0.0000 -76809.4797 -76809.4797 0.0000 -4316.3919 -4327.1250 329585.6008 -4316.3919 -4327.1250 LINE MINIMIZER BRACKET: DX 0.00056587 0.000113174 DU -0.624565 0.0223023 DUDX -2334.69 -20.2009 442.748 PRESSURE: 2831 -4441.37 -98.6581 -76.4903 -98.6581 -4447.41 -11.0546 -76.4903 -11.0546 -4059.49 GPRESSURE: 2831 -4455.82 -98.8551 -81.6647 -100.759 -4454.34 -11.8557 -76.7728 -17.0129 -4068.53 ENERGY: 2831 2588.3971 3624.9466 5552.4534 9.5555 -90915.4939 2330.6417 0.0000 0.0000 0.0000 -76809.4997 0.0000 -76809.4997 -76809.4997 0.0000 -4316.0922 -4326.2293 329585.6008 -4316.0922 -4326.2293 LINE MINIMIZER BRACKET: DX 0.00056587 1.13174e-05 DU -0.624565 0.00228594 DUDX -2334.69 -20.2009 26.1042 PRESSURE: 2832 -4441.38 -98.745 -76.5277 -98.745 -4447.41 -11.0464 -76.5277 -11.0464 -4059.41 GPRESSURE: 2832 -4455.76 -98.928 -81.6911 -100.842 -4454.31 -11.8124 -76.7819 -16.962 -4068.36 ENERGY: 2832 2588.4092 3624.9461 5552.4540 9.5546 -90915.4960 2330.6311 0.0000 0.0000 0.0000 -76809.5010 0.0000 -76809.5010 -76809.5010 0.0000 -4316.0650 -4326.1416 329585.6008 -4316.0650 -4326.1416 LINE MINIMIZER BRACKET: DX 0.00056587 1.13174e-06 DU -0.624565 0.00103882 DUDX -2334.69 -20.2009 -15.574 PRESSURE: 2833 -4441.38 -98.7549 -76.5311 -98.7549 -4447.41 -11.0435 -76.5311 -11.0435 -4059.4 GPRESSURE: 2833 -4455.75 -98.9364 -81.6932 -100.852 -4454.3 -11.8055 -76.7822 -16.954 -4068.35 ENERGY: 2833 2588.4105 3624.9461 5552.4541 9.5545 -90915.4971 2330.6299 0.0000 0.0000 0.0000 -76809.5020 0.0000 -76809.5020 -76809.5020 0.0000 -4316.0631 -4326.1331 329585.6008 -4316.0631 -4326.1331 LINE MINIMIZER REDUCING GRADIENT FROM 4961.54 TO 4.96154 PRESSURE: 2834 -4449.35 -100.989 -76.2922 -100.989 -4450.09 -9.06943 -76.2922 -9.06943 -4057.1 GPRESSURE: 2834 -4456.41 -101.629 -81.3921 -103.359 -4452.7 -9.75976 -77.2484 -14.75 -4064.37 ENERGY: 2834 2589.3874 3624.6531 5552.4353 9.6084 -90918.2854 2330.6395 0.0000 0.0000 0.0000 -76811.5616 0.0000 -76811.5616 -76811.5616 0.0000 -4318.8500 -4324.4928 329585.6008 -4318.8500 -4324.4928 PRESSURE: 2835 -4457.77 -103.178 -76.0517 -103.178 -4453.2 -7.03847 -76.0517 -7.03847 -4055.24 GPRESSURE: 2835 -4457.05 -104.277 -81.0757 -105.819 -4451.07 -7.68164 -77.6963 -12.5094 -4060.37 ENERGY: 2835 2591.1680 3624.6531 5552.4289 9.6770 -90921.0427 2330.7349 0.0000 0.0000 0.0000 -76812.3808 0.0000 -76812.3808 -76812.3808 0.0000 -4322.0697 -4322.8322 329585.6008 -4322.0697 -4322.8322 PRESSURE: 2836 -4476.1 -107.489 -75.5804 -107.489 -4460.75 -2.90399 -75.5804 -2.90399 -4052.92 GPRESSURE: 2836 -4458.48 -109.508 -80.4217 -110.675 -4447.83 -3.50978 -78.5724 -8.00626 -4052.4 ENERGY: 2836 2597.1423 3625.5322 5552.4535 9.8576 -90926.5605 2331.1821 0.0000 0.0000 0.0000 -76810.3929 0.0000 -76810.3929 -76810.3929 0.0000 -4329.9218 -4319.5697 329585.6008 -4329.9218 -4319.5697 LINE MINIMIZER BRACKET: DX 0.00052627 0.00105254 DU -0.819184 1.98794 DUDX -2700.27 -438.83 4086.37 PRESSURE: 2837 -4459.51 -103.598 -75.9985 -103.598 -4453.88 -6.63686 -75.9985 -6.63686 -4054.89 GPRESSURE: 2837 -4457.18 -104.791 -81.0046 -106.292 -4450.76 -7.27396 -77.7785 -12.0688 -4059.54 ENERGY: 2837 2591.6206 3624.6883 5552.4291 9.6924 -90921.5840 2330.7643 0.0000 0.0000 0.0000 -76812.3893 0.0000 -76812.3893 -76812.3893 0.0000 -4322.7581 -4322.4903 329585.6008 -4322.7581 -4322.4903 LINE MINIMIZER BRACKET: DX 0.000105254 0.000947287 DU -0.00850377 1.99645 DUDX -438.83 13.4792 4086.37 PRESSURE: 2838 -4459.33 -103.555 -76.0013 -103.555 -4453.82 -6.68352 -76.0013 -6.68352 -4054.94 GPRESSURE: 2838 -4457.17 -104.739 -81.0091 -106.244 -4450.8 -7.32118 -77.768 -12.1188 -4059.63 ENERGY: 2838 2591.5739 3624.6842 5552.4291 9.6909 -90921.5365 2330.7612 0.0000 0.0000 0.0000 -76812.3973 0.0000 -76812.3973 -76812.3973 0.0000 -4322.6962 -4322.5322 329585.6008 -4322.6962 -4322.5322 LINE MINIMIZER BRACKET: DX 9.47287e-05 1.05254e-05 DU -0.0164413 0.0079375 DUDX -438.83 -31.7422 13.4792 PRESSURE: 2839 -4459.35 -103.559 -76.0009 -103.559 -4453.83 -6.67969 -76.0009 -6.67969 -4054.93 GPRESSURE: 2839 -4457.17 -104.744 -81.0086 -106.249 -4450.79 -7.3173 -77.7689 -12.1146 -4059.62 ENERGY: 2839 2591.5785 3624.6846 5552.4291 9.6910 -90921.5419 2330.7615 0.0000 0.0000 0.0000 -76812.3972 0.0000 -76812.3972 -76812.3972 0.0000 -4322.7031 -4322.5288 329585.6008 -4322.7031 -4322.5288 LINE MINIMIZER BRACKET: DX 9.47287e-05 1.05254e-06 DU -0.0164413 8.55582e-05 DUDX -438.83 -31.7422 -27.2186 PRESSURE: 2840 -4459.33 -103.555 -76.0013 -103.555 -4453.82 -6.68353 -76.0013 -6.68353 -4054.94 GPRESSURE: 2840 -4457.17 -104.739 -81.0091 -106.244 -4450.8 -7.32118 -77.768 -12.1188 -4059.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840 2591.5739 3624.6842 5552.4291 9.6909 -90921.5365 2330.7612 0.0000 0.0000 0.0000 -76812.3973 0.0000 -76812.3973 -76812.3973 0.0000 -4322.6962 -4322.5322 329585.6008 -4322.6962 -4322.5322 LINE MINIMIZER REDUCING GRADIENT FROM 4777.42 TO 4.77742 PRESSURE: 2841 -4466.76 -102.171 -75.5557 -102.171 -4459.76 -7.80193 -75.5557 -7.80193 -4064.91 GPRESSURE: 2841 -4457.24 -103.844 -80.1749 -104.915 -4452.16 -7.21852 -77.6541 -11.4949 -4062.49 ENERGY: 2841 2592.7576 3624.6097 5552.4072 9.7260 -90925.2283 2331.3998 0.0000 0.0000 0.0000 -76814.3280 0.0000 -76814.3280 -76814.3280 0.0000 -4330.4780 -4323.9616 329585.6008 -4330.4780 -4323.9616 PRESSURE: 2842 -4474.7 -100.808 -75.2051 -100.808 -4466.2 -8.89122 -75.2051 -8.89122 -4075.38 GPRESSURE: 2842 -4457.4 -102.965 -79.4276 -103.609 -4453.58 -7.09664 -77.6253 -10.8555 -4065.41 ENERGY: 2842 2594.6171 3624.8049 5552.3966 9.7721 -90928.9855 2332.1135 0.0000 0.0000 0.0000 -76815.2813 0.0000 -76815.2813 -76815.2813 0.0000 -4338.7624 -4325.4637 329585.6008 -4338.7624 -4325.4637 PRESSURE: 2843 -4491.92 -98.0252 -74.4247 -98.0252 -4480.44 -11.0095 -74.4247 -11.0095 -4097.77 GPRESSURE: 2843 -4457.76 -101.175 -77.8142 -100.947 -4456.52 -6.8215 -77.4605 -9.54641 -4071.4 ENERGY: 2843 2600.3660 3626.0044 5552.4087 9.8978 -90936.5873 2333.7657 0.0000 0.0000 0.0000 -76814.1449 0.0000 -76814.1449 -76814.1449 0.0000 -4356.7112 -4328.5617 329585.6008 -4356.7112 -4328.5617 LINE MINIMIZER BRACKET: DX 0.000522086 0.00104417 DU -0.953306 1.13649 DUDX -2817.47 -856.846 3067.65 PRESSURE: 2844 -4478.32 -100.168 -75.0165 -100.168 -4469.21 -9.35191 -75.0165 -9.35191 -4080.16 GPRESSURE: 2844 -4457.45 -102.542 -79.0601 -102.993 -4454.25 -7.02828 -77.5758 -10.5552 -4066.72 ENERGY: 2844 2595.6507 3624.9765 5552.3954 9.7960 -90930.6550 2332.4516 0.0000 0.0000 0.0000 -76815.3848 0.0000 -76815.3848 -76815.3848 0.0000 -4342.5635 -4326.1421 329585.6008 -4342.5635 -4326.1421 LINE MINIMIZER BRACKET: DX 0.000229968 0.000814203 DU -0.103432 1.23992 DUDX -856.846 7.04574 3067.65 PRESSURE: 2845 -4477.96 -100.225 -75.0363 -100.225 -4468.93 -9.31053 -75.0363 -9.31053 -4079.68 GPRESSURE: 2845 -4457.46 -102.577 -79.0983 -103.048 -4454.2 -7.0403 -77.5818 -10.5901 -4066.6 ENERGY: 2845 2595.5414 3624.9570 5552.3955 9.7935 -90930.4975 2332.4171 0.0000 0.0000 0.0000 -76815.3930 0.0000 -76815.3930 -76815.3930 0.0000 -4342.1908 -4326.0855 329585.6008 -4342.1908 -4326.0855 LINE MINIMIZER BRACKET: DX 0.000206971 2.29968e-05 DU -0.111642 0.00820997 DUDX -856.846 -79.3081 7.04574 PRESSURE: 2846 -4478 -100.22 -75.0318 -100.22 -4468.95 -9.31557 -75.0318 -9.31557 -4079.73 GPRESSURE: 2846 -4457.46 -102.574 -79.092 -103.043 -4454.21 -7.03997 -77.5786 -10.5873 -4066.61 ENERGY: 2846 2595.5523 3624.9589 5552.3955 9.7938 -90930.5127 2332.4206 0.0000 0.0000 0.0000 -76815.3918 0.0000 -76815.3918 -76815.3918 0.0000 -4342.2274 -4326.0906 329585.6008 -4342.2274 -4326.0906 LINE MINIMIZER BRACKET: DX 0.000206971 2.29968e-06 DU -0.111642 0.0012312 DUDX -856.846 -79.3081 -70.6757 PRESSURE: 2847 -4477.96 -100.225 -75.0363 -100.225 -4468.93 -9.31053 -75.0363 -9.31053 -4079.68 GPRESSURE: 2847 -4457.46 -102.577 -79.0983 -103.048 -4454.2 -7.0403 -77.5818 -10.5901 -4066.6 ENERGY: 2847 2595.5414 3624.9570 5552.3955 9.7935 -90930.4975 2332.4171 0.0000 0.0000 0.0000 -76815.3930 0.0000 -76815.3930 -76815.3930 0.0000 -4342.1908 -4326.0855 329585.6008 -4342.1908 -4326.0855 LINE MINIMIZER REDUCING GRADIENT FROM 4469.6 TO 4.4696 PRESSURE: 2848 -4469.64 -101.253 -76.9225 -101.253 -4463.92 -8.00601 -76.9225 -8.00601 -4077.84 GPRESSURE: 2848 -4454.67 -103.12 -80.2161 -102.633 -4453.56 -6.17882 -78.7701 -8.87313 -4069.49 ENERGY: 2848 2594.1624 3623.9126 5552.3022 9.7519 -90930.3207 2332.9461 0.0000 0.0000 0.0000 -76817.2454 0.0000 -76817.2454 -76817.2454 0.0000 -4337.1336 -4325.9071 329585.6008 -4337.1336 -4325.9071 PRESSURE: 2849 -4461.65 -102.303 -78.8138 -102.303 -4459.23 -6.70464 -78.8138 -6.70464 -4076.48 GPRESSURE: 2849 -4451.85 -103.676 -81.3264 -102.24 -4452.85 -5.33307 -79.9529 -7.16987 -4072.47 ENERGY: 2849 2593.4863 3623.0899 5552.2182 9.7262 -90930.1291 2333.5410 0.0000 0.0000 0.0000 -76818.0674 0.0000 -76818.0674 -76818.0674 0.0000 -4332.4509 -4325.7274 329585.6008 -4332.4509 -4325.7274 PRESSURE: 2850 -4446.93 -104.341 -82.5461 -104.341 -4451.03 -4.10947 -82.5461 -4.10947 -4075.04 GPRESSURE: 2850 -4446.37 -104.728 -83.4565 -101.394 -4451.51 -3.67315 -82.2277 -3.79328 -4078.63 TIMING: 2850 CPU: 28.5291, 0.00950742/step Wall: 28.5291, 0.00950742/step, 0.00303709 hours remaining, 3640.230469 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 2594.2418 3622.1097 5552.0777 9.7225 -90929.8086 2334.9284 0.0000 0.0000 0.0000 -76816.7285 0.0000 -76816.7285 -76816.7285 0.0000 -4324.3349 -4325.5029 329585.6008 -4324.3349 -4325.5029 LINE MINIMIZER BRACKET: DX 0.000522654 0.00104531 DU -0.822079 1.3389 DUDX -2553.45 -637.556 3194.52 PRESSURE: 2851 -4459.08 -102.646 -79.4451 -102.646 -4457.72 -6.28929 -79.4451 -6.28929 -4076.06 GPRESSURE: 2851 -4450.93 -103.857 -81.6947 -102.105 -4452.59 -5.06853 -80.3457 -6.62338 -4073.42 ENERGY: 2851 2593.4172 3622.8656 5552.1923 9.7212 -90930.0429 2333.7533 0.0000 0.0000 0.0000 -76818.0934 0.0000 -76818.0934 -76818.0934 0.0000 -4330.9550 -4325.6476 329585.6008 -4330.9550 -4325.6476 LINE MINIMIZER BRACKET: DX 0.000173695 0.000871612 DU -0.0259335 1.36483 DUDX -637.556 -0.863983 3194.52 LINE MINIMIZER REDUCING GRADIENT FROM 5249.88 TO 5.24988 PRESSURE: 2852 -4455.5 -104.931 -80.9219 -104.931 -4448.57 -7.4327 -80.9219 -7.4327 -4062.77 GPRESSURE: 2852 -4453.94 -105.398 -81.1357 -102.894 -4448.91 -8.44812 -80.2541 -8.55003 -4064.87 ENERGY: 2852 2591.9441 3621.9540 5552.0940 9.6607 -90929.8964 2334.2970 0.0000 0.0000 0.0000 -76819.9465 0.0000 -76819.9465 -76819.9465 0.0000 -4322.2811 -4322.5726 329585.6008 -4322.2811 -4322.5726 PRESSURE: 2853 -4452.44 -107.257 -82.402 -107.257 -4440.03 -8.51015 -82.402 -8.51015 -4050 GPRESSURE: 2853 -4457.04 -106.981 -80.5619 -103.733 -4445.42 -11.7766 -80.1465 -10.4262 -4056.43 ENERGY: 2853 2591.2847 3621.3033 5552.0070 9.6172 -90929.8296 2334.9083 0.0000 0.0000 0.0000 -76820.7091 0.0000 -76820.7091 -76820.7091 0.0000 -4314.1570 -4319.6315 329585.6008 -4314.1570 -4319.6315 PRESSURE: 2854 -4447.68 -111.906 -85.251 -111.906 -4424.11 -10.5632 -85.251 -10.5632 -4025.71 GPRESSURE: 2854 -4463.32 -110.163 -79.2399 -105.418 -4438.36 -18.3809 -79.7504 -14.1219 -4039.6 ENERGY: 2854 2592.4069 3620.7848 5551.8671 9.5810 -90929.6016 2336.3345 0.0000 0.0000 0.0000 -76818.6274 0.0000 -76818.6274 -76818.6274 0.0000 -4299.1662 -4313.7584 329585.6008 -4299.1662 -4313.7584 LINE MINIMIZER BRACKET: DX 0.000463633 0.000927266 DU -0.762582 2.08173 DUDX -2757.64 -265.122 4724.04 PRESSURE: 2855 -4451.92 -107.721 -82.6961 -107.721 -4438.38 -8.71004 -82.6961 -8.71004 -4047.48 GPRESSURE: 2855 -4457.7 -107.297 -80.4431 -103.899 -4444.73 -12.4286 -80.12 -10.7875 -4054.73 ENERGY: 2855 2591.2504 3621.2044 5551.9909 9.6106 -90929.8207 2335.0387 0.0000 0.0000 0.0000 -76820.7256 0.0000 -76820.7256 -76820.7256 0.0000 -4312.5921 -4319.0530 329585.6008 -4312.5921 -4319.0530 LINE MINIMIZER BRACKET: DX 9.27266e-05 0.00083454 DU -0.0164998 2.09823 DUDX -265.122 233.602 4724.04 PRESSURE: 2856 -4452.07 -107.588 -82.6093 -107.588 -4438.84 -8.64903 -82.6093 -8.64903 -4048.21 GPRESSURE: 2856 -4457.51 -107.206 -80.474 -103.852 -4444.92 -12.2395 -80.1238 -10.6811 -4055.23 ENERGY: 2856 2591.2568 3621.2314 5551.9954 9.6124 -90929.8285 2335.0014 0.0000 0.0000 0.0000 -76820.7309 0.0000 -76820.7309 -76820.7309 0.0000 -4313.0405 -4319.2232 329585.6008 -4313.0405 -4319.2232 LINE MINIMIZER BRACKET: DX 6.64096e-05 2.6317e-05 DU -0.0218061 0.00530626 DUDX -265.122 92.0298 233.602 PRESSURE: 2857 -4452.12 -107.552 -82.5824 -107.552 -4438.97 -8.63087 -82.5824 -8.63087 -4048.41 GPRESSURE: 2857 -4457.47 -107.182 -80.4795 -103.839 -4444.98 -12.1858 -80.1218 -10.6504 -4055.37 ENERGY: 2857 2591.2591 3621.2390 5551.9967 9.6129 -90929.8347 2334.9912 0.0000 0.0000 0.0000 -76820.7358 0.0000 -76820.7358 -76820.7358 0.0000 -4313.1694 -4319.2750 329585.6008 -4313.1694 -4319.2750 LINE MINIMIZER BRACKET: DX 5.91405e-05 7.26909e-06 DU -0.0266752 0.00486909 DUDX -265.122 52.9362 92.0298 PRESSURE: 2858 -4452.15 -107.521 -82.5692 -107.521 -4439.07 -8.6243 -82.5692 -8.6243 -4048.57 GPRESSURE: 2858 -4457.43 -107.161 -80.4922 -103.827 -4445.02 -12.1509 -80.1296 -10.6334 -4055.47 ENERGY: 2858 2591.2610 3621.2453 5551.9977 9.6133 -90929.8296 2334.9828 0.0000 0.0000 0.0000 -76820.7295 0.0000 -76820.7295 -76820.7295 0.0000 -4313.2625 -4319.3054 329585.6008 -4313.2625 -4319.3054 LINE MINIMIZER BRACKET: DX 5.91405e-06 7.26909e-06 DU -0.00633344 0.00486909 DUDX 21.1362 52.9362 92.0298 PRESSURE: 2859 -4452.12 -107.552 -82.5824 -107.552 -4438.97 -8.63087 -82.5824 -8.63087 -4048.41 GPRESSURE: 2859 -4457.47 -107.182 -80.4795 -103.839 -4444.98 -12.1858 -80.1218 -10.6504 -4055.37 ENERGY: 2859 2591.2591 3621.2390 5551.9967 9.6129 -90929.8347 2334.9912 0.0000 0.0000 0.0000 -76820.7358 0.0000 -76820.7358 -76820.7358 0.0000 -4313.1694 -4319.2750 329585.6008 -4313.1694 -4319.2750 LINE MINIMIZER REDUCING GRADIENT FROM 4706.15 TO 4.70615 PRESSURE: 2860 -4451.29 -104.873 -82.1144 -104.873 -4439.13 -8.16533 -82.1144 -8.16533 -4055.73 GPRESSURE: 2860 -4454.88 -104.517 -79.3701 -101.043 -4444.64 -12.4844 -79.3561 -10.121 -4057.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2860 2591.7719 3621.5216 5551.9514 9.5703 -90932.9207 2335.6513 0.0000 0.0000 0.0000 -76822.4542 0.0000 -76822.4542 -76822.4542 0.0000 -4315.3821 -4318.8682 329585.6008 -4315.3821 -4318.8682 PRESSURE: 2861 -4450.96 -102.212 -81.6058 -102.212 -4439.73 -7.6612 -81.6058 -7.6612 -4063.39 GPRESSURE: 2861 -4452.41 -101.878 -78.2085 -98.2663 -4444.37 -12.7675 -78.5321 -9.57046 -4058.76 ENERGY: 2861 2593.0469 3622.0248 5551.9152 9.5369 -90936.0209 2336.3660 0.0000 0.0000 0.0000 -76823.1310 0.0000 -76823.1310 -76823.1310 0.0000 -4318.0278 -4318.5137 329585.6008 -4318.0278 -4318.5137 PRESSURE: 2862 -4451.71 -97.0021 -80.605 -97.0021 -4442.25 -6.63269 -80.605 -6.63269 -4080.13 GPRESSURE: 2862 -4447.71 -96.7276 -75.8555 -92.8427 -4443.99 -13.3745 -76.8664 -8.49509 -4062.4 ENERGY: 2862 2597.8857 3623.6935 5551.8701 9.4975 -90942.3313 2337.9600 0.0000 0.0000 0.0000 -76821.4244 0.0000 -76821.4244 -76821.4244 0.0000 -4324.6961 -4318.0367 329585.6008 -4324.6961 -4318.0367 LINE MINIMIZER BRACKET: DX 0.000478699 0.000957399 DU -0.676801 1.70667 DUDX -2529.79 -352.179 4009.21 PRESSURE: 2863 -4450.94 -101.687 -81.4848 -101.687 -4439.88 -7.5655 -81.4848 -7.5655 -4064.99 GPRESSURE: 2863 -4451.92 -101.357 -77.954 -97.7192 -4444.29 -12.8325 -78.3474 -9.46723 -4059.12 ENERGY: 2863 2593.3934 3622.1519 5551.9091 9.5313 -90936.6391 2336.5155 0.0000 0.0000 0.0000 -76823.1379 0.0000 -76823.1379 -76823.1379 0.0000 -4318.6047 -4318.4450 329585.6008 -4318.6047 -4318.4450 LINE MINIMIZER BRACKET: DX 9.57399e-05 0.000861659 DU -0.00683146 1.7135 DUDX -352.179 83.5187 4009.21 PRESSURE: 2864 -4450.94 -101.829 -81.5191 -101.829 -4439.82 -7.59173 -81.5191 -7.59173 -4064.55 GPRESSURE: 2864 -4452.04 -101.499 -78.0248 -97.8675 -4444.3 -12.815 -78.399 -9.49599 -4059.01 ENERGY: 2864 2593.2970 3622.1168 5551.9107 9.5328 -90936.4611 2336.4750 0.0000 0.0000 0.0000 -76823.1289 0.0000 -76823.1289 -76823.1289 0.0000 -4318.4342 -4318.4503 329585.6008 -4318.4342 -4318.4503 LINE MINIMIZER BRACKET: DX 2.58149e-05 0.000861659 DU -0.00901019 1.7135 DUDX -33.94 83.5187 4009.21 PRESSURE: 2865 -4450.94 -101.701 -81.4878 -101.701 -4439.88 -7.56822 -81.4878 -7.56822 -4064.95 GPRESSURE: 2865 -4451.93 -101.372 -77.9607 -97.7341 -4444.3 -12.8309 -78.3523 -9.47024 -4059.11 ENERGY: 2865 2593.3837 3622.1484 5551.9092 9.5314 -90936.6233 2336.5115 0.0000 0.0000 0.0000 -76823.1391 0.0000 -76823.1391 -76823.1391 0.0000 -4318.5899 -4318.4478 329585.6008 -4318.5899 -4318.4478 LINE MINIMIZER BRACKET: DX 2.32334e-05 2.58149e-06 DU -0.0102428 0.00123262 DUDX -33.94 71.7666 83.5187 PRESSURE: 2866 -4450.94 -101.714 -81.4914 -101.714 -4439.87 -7.5698 -81.4914 -7.5698 -4064.92 GPRESSURE: 2866 -4451.95 -101.384 -77.9678 -97.7474 -4444.3 -12.8287 -78.3578 -9.47211 -4059.11 ENERGY: 2866 2593.3749 3622.1452 5551.9094 9.5316 -90936.6101 2336.5078 0.0000 0.0000 0.0000 -76823.1412 0.0000 -76823.1412 -76823.1412 0.0000 -4318.5779 -4318.4516 329585.6008 -4318.5779 -4318.4516 LINE MINIMIZER BRACKET: DX 2.09101e-05 2.32334e-06 DU -0.0123591 0.00211625 DUDX -33.94 61.2032 71.7666 PRESSURE: 2867 -4450.95 -101.726 -81.4921 -101.726 -4439.87 -7.573 -81.4921 -7.573 -4064.88 GPRESSURE: 2867 -4451.96 -101.396 -77.9716 -97.76 -4444.3 -12.8281 -78.3598 -9.47544 -4059.1 ENERGY: 2867 2593.3671 3622.1423 5551.9095 9.5317 -90936.5965 2336.5045 0.0000 0.0000 0.0000 -76823.1414 0.0000 -76823.1414 -76823.1414 0.0000 -4318.5649 -4318.4530 329585.6008 -4318.5649 -4318.4530 LINE MINIMIZER BRACKET: DX 1.88191e-05 2.09101e-06 DU -0.0124939 0.000134882 DUDX -33.94 51.6852 61.2032 PRESSURE: 2868 -4450.95 -101.737 -81.4941 -101.737 -4439.86 -7.57425 -81.4941 -7.57425 -4064.85 GPRESSURE: 2868 -4451.97 -101.407 -77.9762 -97.7711 -4444.3 -12.826 -78.3631 -9.47698 -4059.1 ENERGY: 2868 2593.3600 3622.1398 5551.9096 9.5318 -90936.5844 2336.5016 0.0000 0.0000 0.0000 -76823.1416 0.0000 -76823.1416 -76823.1416 0.0000 -4318.5534 -4318.4544 329585.6008 -4318.5534 -4318.4544 LINE MINIMIZER BRACKET: DX 1.69372e-05 1.88191e-06 DU -0.0127526 0.000258678 DUDX -33.94 43.1253 51.6852 PRESSURE: 2869 -4450.95 -101.744 -81.4962 -101.744 -4439.86 -7.57668 -81.4962 -7.57668 -4064.82 GPRESSURE: 2869 -4451.98 -101.415 -77.9808 -97.7788 -4444.3 -12.8255 -78.3663 -9.47968 -4059.09 ENERGY: 2869 2593.3537 3622.1375 5551.9097 9.5319 -90936.5750 2336.4989 0.0000 0.0000 0.0000 -76823.1433 0.0000 -76823.1433 -76823.1433 0.0000 -4318.5450 -4318.4575 329585.6008 -4318.5450 -4318.4575 LINE MINIMIZER BRACKET: DX 1.52434e-05 1.69372e-06 DU -0.0144532 0.00170063 DUDX -33.94 35.416 43.1253 PRESSURE: 2870 -4450.95 -101.753 -81.4976 -101.753 -4439.86 -7.58147 -81.4976 -7.58147 -4064.79 GPRESSURE: 2870 -4451.98 -101.423 -77.9844 -97.7879 -4444.3 -12.8275 -78.3687 -9.4846 -4059.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2870 2593.3480 3622.1354 5551.9098 9.5320 -90936.5616 2336.4965 0.0000 0.0000 0.0000 -76823.1400 0.0000 -76823.1400 -76823.1400 0.0000 -4318.5315 -4318.4544 329585.6008 -4318.5315 -4318.4544 LINE MINIMIZER BRACKET: DX 1.52434e-06 1.69372e-06 DU -0.00334209 0.00170063 DUDX 28.4748 35.416 43.1253 PRESSURE: 2871 -4450.95 -101.744 -81.4962 -101.744 -4439.86 -7.57668 -81.4962 -7.57668 -4064.82 GPRESSURE: 2871 -4451.98 -101.415 -77.9808 -97.7788 -4444.3 -12.8255 -78.3663 -9.47968 -4059.09 ENERGY: 2871 2593.3537 3622.1375 5551.9097 9.5319 -90936.5750 2336.4989 0.0000 0.0000 0.0000 -76823.1433 0.0000 -76823.1433 -76823.1433 0.0000 -4318.5450 -4318.4575 329585.6008 -4318.5450 -4318.4575 LINE MINIMIZER REDUCING GRADIENT FROM 4577.86 TO 4.57786 PRESSURE: 2872 -4454.3 -104.668 -81.3713 -104.668 -4444.64 -8.78003 -81.3713 -8.78003 -4067.66 GPRESSURE: 2872 -4453.32 -104.33 -78.9432 -100.889 -4446.61 -12.6925 -79.4129 -9.42791 -4060.31 ENERGY: 2872 2594.4283 3622.3080 5551.8709 9.5127 -90940.4721 2337.3919 0.0000 0.0000 0.0000 -76824.9604 0.0000 -76824.9604 -76824.9604 0.0000 -4322.2007 -4320.0804 329585.6008 -4322.2007 -4320.0804 PRESSURE: 2873 -4457.95 -107.539 -81.2171 -107.539 -4449.78 -9.96487 -81.2171 -9.96487 -4070.8 GPRESSURE: 2873 -4454.61 -107.193 -79.855 -103.947 -4448.92 -12.5559 -80.4035 -9.3754 -4061.49 ENERGY: 2873 2596.0281 3622.6612 5551.8439 9.5088 -90944.3256 2338.3287 0.0000 0.0000 0.0000 -76825.9547 0.0000 -76825.9547 -76825.9547 0.0000 -4326.1746 -4321.6742 329585.6008 -4326.1746 -4321.6742 PRESSURE: 2874 -4466.45 -113.291 -80.9916 -113.291 -4461.13 -12.3068 -80.9916 -12.3068 -4078.32 GPRESSURE: 2874 -4457.36 -112.928 -81.6888 -110.077 -4453.58 -12.2985 -82.4001 -9.28802 -4064.05 ENERGY: 2874 2600.8042 3623.9162 5551.8259 9.5468 -90952.0951 2340.3346 0.0000 0.0000 0.0000 -76825.6674 0.0000 -76825.6674 -76825.6674 0.0000 -4335.3033 -4324.9999 329585.6008 -4335.3033 -4324.9999 LINE MINIMIZER BRACKET: DX 0.000470788 0.000941576 DU -0.994364 0.287334 DUDX -2955.12 -1331.85 1918.15 PRESSURE: 2875 -4461.27 -109.899 -81.104 -109.899 -4454.3 -10.935 -81.104 -10.935 -4073.68 GPRESSURE: 2875 -4455.76 -109.546 -80.5914 -106.46 -4450.89 -12.4624 -81.2057 -9.34908 -4062.51 ENERGY: 2875 2597.7173 3623.0835 5551.8308 9.5169 -90947.5199 2339.1234 0.0000 0.0000 0.0000 -76826.2480 0.0000 -76826.2480 -76826.2480 0.0000 -4329.7495 -4323.0554 329585.6008 -4329.7495 -4323.0554 LINE MINIMIZER BRACKET: DX 0.000383026 0.00055855 DU -0.293281 0.580615 DUDX -1331.85 -10.5598 1918.15 PRESSURE: 2876 -4461.76 -110.251 -81.0995 -110.251 -4454.93 -11.0664 -81.0995 -11.0664 -4074.1 GPRESSURE: 2876 -4455.91 -109.896 -80.7082 -106.835 -4451.13 -12.4393 -81.3342 -9.33623 -4062.65 ENERGY: 2876 2597.9927 3623.1552 5551.8296 9.5189 -90947.9624 2339.2417 0.0000 0.0000 0.0000 -76826.2243 0.0000 -76826.2243 -76826.2243 0.0000 -4330.2639 -4323.2318 329585.6008 -4330.2639 -4323.2318 LINE MINIMIZER BRACKET: DX 0.000383026 5.5855e-05 DU -0.293281 0.0237009 DUDX -1331.85 -10.5598 182.166 PRESSURE: 2877 -4461.32 -109.935 -81.1034 -109.935 -4454.37 -10.9521 -81.1034 -10.9521 -4073.72 GPRESSURE: 2877 -4455.77 -109.582 -80.6029 -106.498 -4450.92 -12.4644 -81.2189 -9.35133 -4062.53 ENERGY: 2877 2597.7445 3623.0906 5551.8307 9.5171 -90947.5646 2339.1352 0.0000 0.0000 0.0000 -76826.2466 0.0000 -76826.2466 -76826.2466 0.0000 -4329.8012 -4323.0735 329585.6008 -4329.8012 -4323.0735 LINE MINIMIZER BRACKET: DX 0.000383026 5.5855e-06 DU -0.293281 0.00143148 DUDX -1331.85 -10.5598 8.69645 PRESSURE: 2878 -4461.28 -109.903 -81.1039 -109.903 -4454.31 -10.9364 -81.1039 -10.9364 -4073.68 GPRESSURE: 2878 -4455.76 -109.55 -80.5925 -106.464 -4450.9 -12.4622 -81.2069 -9.349 -4062.52 ENERGY: 2878 2597.7200 3623.0842 5551.8308 9.5169 -90947.5245 2339.1245 0.0000 0.0000 0.0000 -76826.2480 0.0000 -76826.2480 -76826.2480 0.0000 -4329.7548 -4323.0573 329585.6008 -4329.7548 -4323.0573 LINE MINIMIZER BRACKET: DX 0.000383026 5.5855e-07 DU -0.293281 2.72605e-05 DUDX -1331.85 -10.5598 -8.63227 PRESSURE: 2879 -4461.27 -109.899 -81.104 -109.899 -4454.3 -10.935 -81.104 -10.935 -4073.68 GPRESSURE: 2879 -4455.76 -109.546 -80.5914 -106.46 -4450.89 -12.4624 -81.2057 -9.34909 -4062.51 ENERGY: 2879 2597.7173 3623.0835 5551.8308 9.5169 -90947.5200 2339.1234 0.0000 0.0000 0.0000 -76826.2480 0.0000 -76826.2480 -76826.2480 0.0000 -4329.7495 -4323.0554 329585.6008 -4329.7495 -4323.0554 LINE MINIMIZER REDUCING GRADIENT FROM 5564.16 TO 5.56416 PRESSURE: 2880 -4459.29 -109.01 -78.296 -109.01 -4449.89 -10.9471 -78.296 -10.9471 -4067.64 GPRESSURE: 2880 -4456.89 -108.598 -78.3672 -105.155 -4447.34 -12.6516 -78.8591 -8.91376 -4061.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880 2596.3615 3622.8909 5551.7954 9.5404 -90948.3569 2339.6388 0.0000 0.0000 0.0000 -76828.1299 0.0000 -76828.1299 -76828.1299 0.0000 -4325.6049 -4321.8136 329585.6008 -4325.6049 -4321.8136 PRESSURE: 2881 -4457.78 -108.105 -75.5274 -108.105 -4446.11 -10.8617 -75.5274 -10.8617 -4062.1 GPRESSURE: 2881 -4458.1 -107.635 -76.1683 -103.838 -4444 -12.7639 -76.5263 -8.40174 -4060.01 ENERGY: 2881 2595.5339 3622.8977 5551.7699 9.5740 -90949.2918 2340.2004 0.0000 0.0000 0.0000 -76829.3160 0.0000 -76829.3160 -76829.3160 0.0000 -4321.9957 -4320.7039 329585.6008 -4321.9957 -4320.7039 PRESSURE: 2882 -4456.02 -106.311 -70.0103 -106.311 -4439.64 -10.6714 -70.0103 -10.6714 -4052.41 GPRESSURE: 2882 -4460.56 -105.745 -71.7283 -101.229 -4437.19 -13.038 -71.8265 -7.42708 -4057.79 ENERGY: 2882 2595.4639 3623.5093 5551.7488 9.6711 -90951.1499 2341.4630 0.0000 0.0000 0.0000 -76829.2938 0.0000 -76829.2938 -76829.2938 0.0000 -4316.0242 -4318.5144 329585.6008 -4316.0242 -4318.5144 LINE MINIMIZER BRACKET: DX 0.000419321 0.000838642 DU -1.18616 0.0222553 DUDX -3715.92 -1866.77 1837 PRESSURE: 2883 -4456.64 -107.228 -72.7789 -107.228 -4442.72 -10.7758 -72.7789 -10.7758 -4057.12 GPRESSURE: 2883 -4459.25 -106.71 -73.9582 -102.556 -4440.65 -12.8964 -74.191 -7.91829 -4058.9 ENERGY: 2883 2595.2351 3623.0995 5551.7545 9.6168 -90950.1945 2340.7995 0.0000 0.0000 0.0000 -76829.6890 0.0000 -76829.6890 -76829.6890 0.0000 -4318.8261 -4319.6011 329585.6008 -4318.8261 -4319.6011 LINE MINIMIZER BRACKET: DX 0.000413443 0.000425198 DU -0.372978 0.395233 DUDX -1866.77 -42.136 1837 PRESSURE: 2884 -4456.53 -107.116 -72.5032 -107.116 -4442.39 -10.7661 -72.5032 -10.7661 -4056.61 GPRESSURE: 2884 -4459.35 -106.593 -73.7375 -102.402 -4440.3 -12.91 -73.9561 -7.86769 -4058.77 ENERGY: 2884 2595.2335 3623.1313 5551.7535 9.6218 -90950.2744 2340.8637 0.0000 0.0000 0.0000 -76829.6706 0.0000 -76829.6706 -76829.6706 0.0000 -4318.5081 -4319.4741 329585.6008 -4318.5081 -4319.4741 LINE MINIMIZER BRACKET: DX 0.000413443 4.25198e-05 DU -0.372978 0.0184268 DUDX -1866.77 -42.136 145.69 PRESSURE: 2885 -4456.63 -107.218 -72.749 -107.218 -4442.69 -10.7781 -72.749 -10.7781 -4057.07 GPRESSURE: 2885 -4459.26 -106.7 -73.934 -102.542 -4440.62 -12.9013 -74.1647 -7.91651 -4058.9 ENERGY: 2885 2595.2347 3623.1026 5551.7544 9.6173 -90950.2054 2340.8059 0.0000 0.0000 0.0000 -76829.6904 0.0000 -76829.6904 -76829.6904 0.0000 -4318.7975 -4319.5919 329585.6008 -4318.7975 -4319.5919 LINE MINIMIZER BRACKET: DX 4.25198e-06 3.82678e-05 DU -0.00141176 0.0198385 DUDX -42.136 -23.3612 145.69 PRESSURE: 2886 -4456.62 -107.208 -72.7252 -107.208 -4442.66 -10.7751 -72.7252 -10.7751 -4057.03 GPRESSURE: 2886 -4459.27 -106.689 -73.9149 -102.529 -4440.59 -12.9005 -74.1449 -7.90952 -4058.89 ENERGY: 2886 2595.2344 3623.1054 5551.7543 9.6178 -90950.2152 2340.8117 0.0000 0.0000 0.0000 -76829.6916 0.0000 -76829.6916 -76829.6916 0.0000 -4318.7717 -4319.5837 329585.6008 -4318.7717 -4319.5837 LINE MINIMIZER BRACKET: DX 3.82678e-06 3.44411e-05 DU -0.00120929 0.0210478 DUDX -23.3612 -6.46699 145.69 PRESSURE: 2887 -4456.63 -107.201 -72.7036 -107.201 -4442.63 -10.7751 -72.7036 -10.7751 -4056.99 GPRESSURE: 2887 -4459.29 -106.682 -73.8974 -102.518 -4440.56 -12.9022 -74.1265 -7.90655 -4058.88 ENERGY: 2887 2595.2342 3623.1079 5551.7542 9.6182 -90950.2254 2340.8169 0.0000 0.0000 0.0000 -76829.6941 0.0000 -76829.6941 -76829.6941 0.0000 -4318.7503 -4319.5777 329585.6008 -4318.7503 -4319.5777 LINE MINIMIZER BRACKET: DX 3.44411e-06 3.09969e-05 DU -0.00245974 0.0235076 DUDX -6.46699 8.74807 145.69 PRESSURE: 2888 -4456.63 -107.202 -72.7056 -107.202 -4442.64 -10.7746 -72.7056 -10.7746 -4057 GPRESSURE: 2888 -4459.29 -106.683 -73.8991 -102.52 -4440.57 -12.9017 -74.1282 -7.90634 -4058.88 ENERGY: 2888 2595.2342 3623.1077 5551.7542 9.6181 -90950.2252 2340.8163 0.0000 0.0000 0.0000 -76829.6946 0.0000 -76829.6946 -76829.6946 0.0000 -4318.7534 -4319.5793 329585.6008 -4318.7534 -4319.5793 LINE MINIMIZER BRACKET: DX 3.09969e-06 3.44411e-07 DU -0.0030083 0.00054856 DUDX -6.46699 7.22477 8.74807 PRESSURE: 2889 -4456.63 -107.203 -72.7077 -107.203 -4442.64 -10.7747 -72.7077 -10.7747 -4057 GPRESSURE: 2889 -4459.29 -106.684 -73.9007 -102.521 -4440.57 -12.9015 -74.13 -7.90667 -4058.88 ENERGY: 2889 2595.2342 3623.1075 5551.7542 9.6181 -90950.2245 2340.8159 0.0000 0.0000 0.0000 -76829.6946 0.0000 -76829.6946 -76829.6946 0.0000 -4318.7556 -4319.5801 329585.6008 -4318.7556 -4319.5801 LINE MINIMIZER BRACKET: DX 2.78973e-06 3.09969e-07 DU -0.00300918 8.7911e-07 DUDX -6.46699 5.85599 7.22477 LINE MINIMIZER REDUCING GRADIENT FROM 5385.54 TO 5.38554 PRESSURE: 2890 -4453.69 -109.445 -73.2204 -109.445 -4441.05 -8.66669 -73.2204 -8.66669 -4059.53 GPRESSURE: 2890 -4457.82 -109.776 -74.5008 -105.415 -4440.74 -11.6195 -74.0906 -6.12803 -4061.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2890 2593.1356 3623.1369 5551.7202 9.6326 -90950.7899 2341.6994 0.0000 0.0000 0.0000 -76831.4651 0.0000 -76831.4651 -76831.4651 0.0000 -4318.0901 -4319.9215 329585.6008 -4318.0901 -4319.9215 PRESSURE: 2891 -4451.23 -111.715 -73.6746 -111.715 -4439.87 -6.57913 -73.6746 -6.57913 -4062.55 GPRESSURE: 2891 -4456.41 -112.903 -75.0235 -108.337 -4440.92 -10.3773 -73.9699 -4.38451 -4063.63 ENERGY: 2891 2591.7262 3623.3846 5551.6943 9.6571 -90951.3760 2342.6250 0.0000 0.0000 0.0000 -76832.2889 0.0000 -76832.2889 -76832.2889 0.0000 -4317.8811 -4320.3196 329585.6008 -4317.8811 -4320.3196 PRESSURE: 2892 -4447.81 -116.047 -74.6511 -116.047 -4439.14 -2.3507 -74.6511 -2.3507 -4069.94 GPRESSURE: 2892 -4453.89 -118.956 -76.0812 -113.991 -4441.75 -7.90054 -73.7344 -0.899837 -4068.62 ENERGY: 2892 2590.9756 3624.5347 5551.6669 9.7359 -90952.7225 2344.6039 0.0000 0.0000 0.0000 -76831.2056 0.0000 -76831.2056 -76831.2056 0.0000 -4318.9625 -4321.4229 329585.6008 -4318.9625 -4321.4229 LINE MINIMIZER BRACKET: DX 0.000420087 0.000840174 DU -0.823791 1.08326 DUDX -3127.94 -868.843 3657.37 PRESSURE: 2893 -4450.34 -112.578 -73.8931 -112.578 -4439.57 -5.74145 -73.8931 -5.74145 -4063.88 GPRESSURE: 2893 -4455.83 -114.111 -75.2646 -109.464 -4441.06 -9.88547 -73.951 -3.6902 -4064.6 ENERGY: 2893 2591.3533 3623.5458 5551.6862 9.6697 -90951.6205 2343.0096 0.0000 0.0000 0.0000 -76832.3558 0.0000 -76832.3558 -76832.3558 0.0000 -4317.9287 -4320.4994 329585.6008 -4317.9287 -4320.4994 LINE MINIMIZER BRACKET: DX 0.00016912 0.000671054 DU -0.0668927 1.15016 DUDX -868.843 41.259 3657.37 PRESSURE: 2894 -4450.43 -112.499 -73.8731 -112.499 -4439.62 -5.8217 -73.8731 -5.8217 -4063.75 GPRESSURE: 2894 -4455.9 -113.997 -75.2425 -109.358 -4441.07 -9.9311 -73.9552 -3.75605 -4064.52 ENERGY: 2894 2591.3856 3623.5281 5551.6870 9.6684 -90951.6060 2342.9708 0.0000 0.0000 0.0000 -76832.3661 0.0000 -76832.3661 -76832.3661 0.0000 -4317.9324 -4320.4930 329585.6008 -4317.9324 -4320.4930 LINE MINIMIZER BRACKET: DX 0.000152208 1.6912e-05 DU -0.0772019 0.0103091 DUDX -868.843 -49.7627 41.259 PRESSURE: 2895 -4450.41 -112.509 -73.8746 -112.509 -4439.61 -5.81345 -73.8746 -5.81345 -4063.76 GPRESSURE: 2895 -4455.89 -114.01 -75.244 -109.371 -4441.06 -9.92659 -73.9543 -3.74927 -4064.52 ENERGY: 2895 2591.3823 3623.5299 5551.6869 9.6685 -90951.6056 2342.9747 0.0000 0.0000 0.0000 -76832.3633 0.0000 -76832.3633 -76832.3633 0.0000 -4317.9299 -4320.4915 329585.6008 -4317.9299 -4320.4915 LINE MINIMIZER BRACKET: DX 0.000152208 1.6912e-06 DU -0.0772019 0.00274841 DUDX -868.843 -49.7627 -40.6707 PRESSURE: 2896 -4450.43 -112.499 -73.8731 -112.499 -4439.62 -5.8217 -73.8731 -5.8217 -4063.75 GPRESSURE: 2896 -4455.9 -113.997 -75.2425 -109.358 -4441.07 -9.93109 -73.9552 -3.75605 -4064.52 ENERGY: 2896 2591.3856 3623.5281 5551.6870 9.6684 -90951.6060 2342.9708 0.0000 0.0000 0.0000 -76832.3661 0.0000 -76832.3661 -76832.3661 0.0000 -4317.9324 -4320.4930 329585.6008 -4317.9324 -4320.4930 LINE MINIMIZER REDUCING GRADIENT FROM 4991.61 TO 4.99161 PRESSURE: 2897 -4455.43 -110.966 -75.6024 -110.966 -4443.59 -7.39215 -75.6024 -7.39215 -4060.4 GPRESSURE: 2897 -4457.67 -113.278 -77.1637 -109.146 -4442.94 -10.1799 -74.9826 -4.60338 -4060.28 ENERGY: 2897 2591.6168 3623.7005 5551.6285 9.6487 -90954.4310 2343.6982 0.0000 0.0000 0.0000 -76834.1384 0.0000 -76834.1384 -76834.1384 0.0000 -4319.8085 -4320.2969 329585.6008 -4319.8085 -4320.2969 PRESSURE: 2898 -4460.79 -109.34 -77.3894 -109.34 -4447.99 -8.94993 -77.3894 -8.94993 -4057.55 GPRESSURE: 2898 -4459.44 -112.465 -79.1287 -108.841 -4444.9 -10.4321 -76.0536 -5.45428 -4056.19 ENERGY: 2898 2592.4160 3624.0430 5551.5797 9.6471 -90957.2875 2344.4566 0.0000 0.0000 0.0000 -76835.1451 0.0000 -76835.1451 -76835.1451 0.0000 -4322.1101 -4320.1789 329585.6008 -4322.1101 -4320.1789 PRESSURE: 2899 -4472.54 -106.183 -81.079 -106.183 -4457.75 -11.9461 -81.079 -11.9461 -4053.11 GPRESSURE: 2899 -4463 -110.956 -83.1197 -108.328 -4448.73 -10.8565 -78.2578 -7.06712 -4048.2 ENERGY: 2899 2595.7196 3625.2384 5551.5112 9.6981 -90962.9340 2346.0683 0.0000 0.0000 0.0000 -76834.6983 0.0000 -76834.6983 -76834.6983 0.0000 -4327.8001 -4319.9755 329585.6008 -4327.8001 -4319.9755 LINE MINIMIZER BRACKET: DX 0.00042821 0.000856421 DU -1.00676 0.446862 DUDX -3168.51 -1343.66 2313.1 PRESSURE: 2900 -4464.82 -108.209 -78.7458 -108.209 -4451.29 -10.034 -78.7458 -10.034 -4055.73 GPRESSURE: 2900 -4460.69 -111.925 -80.6017 -108.662 -4446.22 -10.5839 -76.8821 -6.03396 -4053.25 TIMING: 2900 CPU: 29.0057, 0.00953198/step Wall: 29.0057, 0.00953196/step, 0.00291254 hours remaining, 3640.230469 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 2593.3437 3624.3951 5551.5506 9.6572 -90959.2924 2345.0224 0.0000 0.0000 0.0000 -76835.3235 0.0000 -76835.3235 -76835.3235 0.0000 -4323.9467 -4320.0542 329585.6008 -4323.9467 -4320.0542 LINE MINIMIZER BRACKET: DX 0.000308436 0.000547984 DU -0.178348 0.62521 DUDX -1343.66 -27.9222 2313.1 PRESSURE: 2901 -4465.58 -108.01 -78.9844 -108.01 -4451.91 -10.2287 -78.9844 -10.2287 -4055.46 GPRESSURE: 2901 -4460.93 -111.831 -80.8601 -108.632 -4446.48 -10.6124 -77.0271 -6.13979 -4052.76 ENERGY: 2901 2593.5394 3624.4669 5551.5459 9.6599 -90959.6674 2345.1246 0.0000 0.0000 0.0000 -76835.3307 0.0000 -76835.3307 -76835.3307 0.0000 -4324.3162 -4320.0567 329585.6008 -4324.3162 -4320.0567 LINE MINIMIZER BRACKET: DX 5.47984e-05 0.000493186 DU -0.00721156 0.632421 DUDX -27.9222 205.959 2313.1 PRESSURE: 2902 -4465.35 -108.067 -78.9136 -108.067 -4451.73 -10.1719 -78.9136 -10.1719 -4055.53 GPRESSURE: 2902 -4460.86 -111.856 -80.7829 -108.637 -4446.41 -10.6061 -76.9857 -6.11046 -4052.9 ENERGY: 2902 2593.4787 3624.4447 5551.5473 9.6590 -90959.5531 2345.0934 0.0000 0.0000 0.0000 -76835.3300 0.0000 -76835.3300 -76835.3300 0.0000 -4324.2029 -4320.0560 329585.6008 -4324.2029 -4320.0560 LINE MINIMIZER BRACKET: DX 1.67173e-05 0.000493186 DU -0.000687297 0.632421 DUDX 134.624 205.959 2313.1 PRESSURE: 2903 -4465.58 -108.01 -78.9844 -108.01 -4451.91 -10.2287 -78.9844 -10.2287 -4055.46 GPRESSURE: 2903 -4460.93 -111.831 -80.8601 -108.632 -4446.48 -10.6124 -77.0271 -6.13979 -4052.76 ENERGY: 2903 2593.5394 3624.4669 5551.5459 9.6599 -90959.6674 2345.1246 0.0000 0.0000 0.0000 -76835.3307 0.0000 -76835.3307 -76835.3307 0.0000 -4324.3162 -4320.0567 329585.6008 -4324.3162 -4320.0567 LINE MINIMIZER REDUCING GRADIENT FROM 5584.66 TO 5.58466 PRESSURE: 2904 -4467.92 -108.906 -77.8496 -108.906 -4453.63 -9.94979 -77.8496 -9.94979 -4059.25 GPRESSURE: 2904 -4460.37 -111.399 -80.2606 -108.75 -4445.75 -9.48989 -75.9152 -5.58058 -4056.88 ENERGY: 2904 2594.2840 3624.5472 5551.4572 9.6491 -90963.0619 2345.9718 0.0000 0.0000 0.0000 -76837.1526 0.0000 -76837.1526 -76837.1526 0.0000 -4326.9311 -4321.0000 329585.6008 -4326.9311 -4321.0000 PRESSURE: 2905 -4470.71 -109.866 -76.7172 -109.866 -4455.93 -9.66159 -76.7172 -9.66159 -4063.45 GPRESSURE: 2905 -4459.85 -111.026 -79.6586 -108.929 -4445.21 -8.36914 -74.7931 -5.02455 -4061.01 ENERGY: 2905 2595.4848 3624.7763 5551.3761 9.6490 -90966.5150 2346.8530 0.0000 0.0000 0.0000 -76838.3758 0.0000 -76838.3758 -76838.3758 0.0000 -4330.0263 -4322.0252 329585.6008 -4330.0263 -4322.0252 PRESSURE: 2906 -4477.6 -111.672 -74.499 -111.672 -4461.83 -9.03111 -74.499 -9.03111 -4073.21 GPRESSURE: 2906 -4458.96 -110.173 -78.4678 -109.173 -4444.21 -6.11288 -72.5534 -3.88406 -4069.46 ENERGY: 2906 2599.2581 3625.6813 5551.2368 9.6809 -90973.5054 2348.7198 0.0000 0.0000 0.0000 -76838.9286 0.0000 -76838.9286 -76838.9286 0.0000 -4337.5494 -4324.2121 329585.6008 -4337.5494 -4324.2121 PRESSURE: 2907 -4496.35 -115.372 -70.1344 -115.372 -4478.67 -7.6479 -70.1344 -7.6479 -4097.67 GPRESSURE: 2907 -4457.36 -108.64 -76.0429 -109.759 -4442.35 -1.59647 -67.9659 -1.59146 -4086.55 ENERGY: 2907 2612.3285 3629.2787 5551.0502 9.8744 -90987.5181 2352.8894 0.0000 0.0000 0.0000 -76832.0969 0.0000 -76832.0969 -76832.0969 0.0000 -4357.5632 -4328.7505 329585.6008 -4357.5632 -4328.7505 LINE MINIMIZER BRACKET: DX 0.000773399 0.0015468 DU -0.552758 6.83168 DUDX -2278.02 1046.85 7777.78 PRESSURE: 2908 -4475.31 -111.13 -75.1501 -111.13 -4459.86 -9.22971 -75.1501 -9.22971 -4070.11 GPRESSURE: 2908 -4459.16 -110.418 -78.8186 -109.096 -4444.46 -6.79125 -73.2151 -4.23168 -4066.91 ENERGY: 2908 2597.9456 3625.3502 5551.2750 9.6669 -90971.3877 2348.1503 0.0000 0.0000 0.0000 -76838.9996 0.0000 -76838.9996 -76838.9996 0.0000 -4335.0945 -4323.5094 329585.6008 -4335.0945 -4323.5094 LINE MINIMIZER BRACKET: DX 0.000543594 0.000229806 DU -0.623789 0.0710308 DUDX -2278.02 56.666 1046.85 PRESSURE: 2909 -4474.81 -110.995 -75.3066 -110.995 -4459.43 -9.28953 -75.3066 -9.28953 -4069.38 GPRESSURE: 2909 -4459.22 -110.47 -78.9046 -109.071 -4444.54 -6.96214 -73.372 -4.32715 -4066.29 ENERGY: 2909 2597.6588 3625.2796 5551.2845 9.6642 -90970.8908 2348.0175 0.0000 0.0000 0.0000 -76838.9863 0.0000 -76838.9863 -76838.9863 0.0000 -4334.5398 -4323.3493 329585.6008 -4334.5398 -4323.3493 LINE MINIMIZER BRACKET: DX 5.43594e-05 0.000229806 DU -0.0132637 0.0710308 DUDX -177.141 56.666 1046.85 PRESSURE: 2910 -4475.27 -111.112 -75.1634 -111.112 -4459.82 -9.24029 -75.1634 -9.24029 -4070.04 GPRESSURE: 2910 -4459.17 -110.419 -78.8249 -109.088 -4444.47 -6.81289 -73.2289 -4.24607 -4066.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2910 2597.9165 3625.3430 5551.2760 9.6666 -90971.3430 2348.1370 0.0000 0.0000 0.0000 -76839.0038 0.0000 -76839.0038 -76839.0038 0.0000 -4335.0446 -4323.4992 329585.6008 -4335.0446 -4323.4992 LINE MINIMIZER BRACKET: DX 4.89234e-05 5.43594e-06 DU -0.0175024 0.00423877 DUDX -177.141 33.2284 56.666 PRESSURE: 2911 -4475.23 -111.1 -75.1793 -111.1 -4459.78 -9.24197 -75.1793 -9.24197 -4069.98 GPRESSURE: 2911 -4459.18 -110.424 -78.834 -109.086 -4444.47 -6.82422 -73.245 -4.25102 -4066.8 ENERGY: 2911 2597.8904 3625.3365 5551.2768 9.6664 -90971.3000 2348.1250 0.0000 0.0000 0.0000 -76839.0048 0.0000 -76839.0048 -76839.0048 0.0000 -4334.9964 -4323.4866 329585.6008 -4334.9964 -4323.4866 LINE MINIMIZER BRACKET: DX 4.40311e-05 4.89234e-06 DU -0.0184501 0.000947637 DUDX -177.141 12.1988 33.2284 PRESSURE: 2912 -4475.2 -111.091 -75.1937 -111.091 -4459.75 -9.25083 -75.1937 -9.25083 -4069.92 GPRESSURE: 2912 -4459.19 -110.43 -78.8428 -109.086 -4444.49 -6.84197 -73.2595 -4.26285 -4066.75 ENERGY: 2912 2597.8670 3625.3307 5551.2776 9.6662 -90971.2627 2348.1143 0.0000 0.0000 0.0000 -76839.0070 0.0000 -76839.0070 -76839.0070 0.0000 -4334.9548 -4323.4773 329585.6008 -4334.9548 -4323.4773 LINE MINIMIZER BRACKET: DX 3.9628e-05 4.40311e-06 DU -0.0206796 0.00222956 DUDX -177.141 -6.73965 12.1988 PRESSURE: 2913 -4475.2 -111.089 -75.1924 -111.089 -4459.74 -9.25031 -75.1924 -9.25031 -4069.93 GPRESSURE: 2913 -4459.19 -110.426 -78.842 -109.083 -4444.48 -6.84049 -73.2582 -4.26206 -4066.76 ENERGY: 2913 2597.8693 3625.3313 5551.2775 9.6662 -90971.2643 2348.1153 0.0000 0.0000 0.0000 -76839.0046 0.0000 -76839.0046 -76839.0046 0.0000 -4334.9565 -4323.4758 329585.6008 -4334.9565 -4323.4758 LINE MINIMIZER BRACKET: DX 3.9628e-05 4.40311e-07 DU -0.0206796 0.00237128 DUDX -177.141 -6.73965 -4.83667 PRESSURE: 2914 -4475.2 -111.091 -75.1937 -111.091 -4459.75 -9.25083 -75.1937 -9.25083 -4069.92 GPRESSURE: 2914 -4459.19 -110.43 -78.8428 -109.086 -4444.49 -6.84196 -73.2595 -4.26285 -4066.75 ENERGY: 2914 2597.8670 3625.3307 5551.2776 9.6662 -90971.2627 2348.1143 0.0000 0.0000 0.0000 -76839.0070 0.0000 -76839.0070 -76839.0070 0.0000 -4334.9548 -4323.4773 329585.6008 -4334.9548 -4323.4773 LINE MINIMIZER REDUCING GRADIENT FROM 5633.54 TO 5.63354 PRESSURE: 2915 -4465.44 -111.494 -75.454 -111.494 -4447.94 -7.37025 -75.454 -7.37025 -4062.43 GPRESSURE: 2915 -4458.04 -109.18 -78.4214 -108.92 -4439.61 -9.23314 -73.6345 -6.18652 -4060.21 ENERGY: 2915 2595.4996 3624.0629 5551.2218 9.5924 -90972.2752 2349.6126 0.0000 0.0000 0.0000 -76842.2859 0.0000 -76842.2859 -76842.2859 0.0000 -4325.2703 -4319.2882 329585.6008 -4325.2703 -4319.2882 PRESSURE: 2916 -4457.23 -111.922 -75.7035 -111.922 -4437.67 -5.46664 -75.7035 -5.46664 -4056.43 GPRESSURE: 2916 -4456.91 -107.964 -77.9564 -108.787 -4434.74 -11.6286 -73.9275 -8.12056 -4053.69 ENERGY: 2916 2594.7985 3623.3713 5551.1926 9.5452 -90973.2514 2351.2296 0.0000 0.0000 0.0000 -76843.1142 0.0000 -76843.1142 -76843.1142 0.0000 -4317.1101 -4315.1122 329585.6008 -4317.1101 -4315.1122 PRESSURE: 2917 -4445.79 -112.509 -76.2852 -112.509 -4422.48 -1.41371 -76.2852 -1.41371 -4049.18 GPRESSURE: 2917 -4455.04 -105.335 -77.0154 -108.317 -4425.71 -16.2486 -74.4695 -11.8107 -4040.96 ENERGY: 2917 2598.4206 3623.7196 5551.2142 9.5315 -90975.4935 2354.8438 0.0000 0.0000 0.0000 -76837.7637 0.0000 -76837.7637 -76837.7637 0.0000 -4305.8174 -4307.2370 329585.6008 -4305.8174 -4307.2370 LINE MINIMIZER BRACKET: DX 0.000777452 0.0015549 DU -0.828313 5.35053 DUDX -2618.54 411.173 6540.46 PRESSURE: 2918 -4458.27 -111.853 -75.662 -111.853 -4439.04 -5.74595 -75.662 -5.74595 -4057.19 GPRESSURE: 2918 -4457.06 -108.122 -78.0179 -108.797 -4435.44 -11.3083 -73.8837 -7.86514 -4054.61 ENERGY: 2918 2594.7961 3623.4331 5551.1951 9.5502 -90973.1248 2350.9971 0.0000 0.0000 0.0000 -76843.1533 0.0000 -76843.1533 -76843.1533 0.0000 -4318.1635 -4315.7017 329585.6008 -4318.1635 -4315.7017 LINE MINIMIZER BRACKET: DX 0.000669207 0.000108245 DU -0.867373 0.0390604 DUDX -2618.54 -11.6696 411.173 PRESSURE: 2919 -4458.17 -111.863 -75.6617 -111.863 -4438.9 -5.71545 -75.6617 -5.71545 -4057.12 GPRESSURE: 2919 -4457.05 -108.11 -78.0071 -108.798 -4435.37 -11.3373 -73.8835 -7.88868 -4054.53 ENERGY: 2919 2594.7949 3623.4264 5551.1948 9.5497 -90973.1433 2351.0203 0.0000 0.0000 0.0000 -76843.1573 0.0000 -76843.1573 -76843.1573 0.0000 -4318.0636 -4315.6496 329585.6008 -4318.0636 -4315.6496 LINE MINIMIZER BRACKET: DX 1.08245e-05 9.74204e-05 DU -0.00403082 0.0430912 DUDX -11.6696 30.6834 411.173 PRESSURE: 2920 -4458.18 -111.86 -75.6609 -111.86 -4438.92 -5.72098 -75.6609 -5.72098 -4057.13 GPRESSURE: 2920 -4457.05 -108.109 -78.0074 -108.796 -4435.38 -11.3367 -73.8829 -7.88899 -4054.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920 2594.7950 3623.4271 5551.1948 9.5497 -90973.1429 2351.0179 0.0000 0.0000 0.0000 -76843.1584 0.0000 -76843.1584 -76843.1584 0.0000 -4318.0753 -4315.6566 329585.6008 -4318.0753 -4315.6566 LINE MINIMIZER BRACKET: DX 9.74204e-06 1.08245e-06 DU -0.00516007 0.00112925 DUDX -11.6696 26.4472 30.6834 PRESSURE: 2921 -4458.19 -111.86 -75.6608 -111.86 -4438.93 -5.72108 -75.6608 -5.72108 -4057.13 GPRESSURE: 2921 -4457.06 -108.111 -78.0082 -108.797 -4435.39 -11.3315 -73.8828 -7.88428 -4054.54 ENERGY: 2921 2594.7951 3623.4277 5551.1948 9.5498 -90973.1412 2351.0159 0.0000 0.0000 0.0000 -76843.1580 0.0000 -76843.1580 -76843.1580 0.0000 -4318.0842 -4315.6611 329585.6008 -4318.0842 -4315.6611 LINE MINIMIZER BRACKET: DX 9.74204e-07 1.08245e-06 DU -0.000450228 0.00112925 DUDX 22.5815 26.4472 30.6834 PRESSURE: 2922 -4458.18 -111.86 -75.6609 -111.86 -4438.92 -5.72098 -75.6609 -5.72098 -4057.13 GPRESSURE: 2922 -4457.05 -108.109 -78.0074 -108.796 -4435.38 -11.3367 -73.8829 -7.88899 -4054.53 ENERGY: 2922 2594.7950 3623.4271 5551.1948 9.5497 -90973.1429 2351.0179 0.0000 0.0000 0.0000 -76843.1584 0.0000 -76843.1584 -76843.1584 0.0000 -4318.0753 -4315.6566 329585.6008 -4318.0753 -4315.6566 LINE MINIMIZER REDUCING GRADIENT FROM 7248.68 TO 7.24868 PRESSURE: 2923 -4446.7 -111.397 -76.9274 -111.397 -4434.64 -0.144456 -76.9274 -0.144456 -4047.75 GPRESSURE: 2923 -4451.24 -108.757 -75.625 -109.526 -4436.26 -6.72515 -73.6239 -3.27402 -4048.6 ENERGY: 2923 2593.4307 3621.9524 5551.2148 9.5231 -90974.9840 2352.7065 0.0000 0.0000 0.0000 -76846.1566 0.0000 -76846.1566 -76846.1566 0.0000 -4309.6966 -4312.0350 329585.6008 -4309.6966 -4312.0350 PRESSURE: 2924 -4437.45 -110.995 -78.2111 -110.995 -4432.49 5.55973 -78.2111 5.55973 -4040.56 GPRESSURE: 2924 -4445.77 -109.484 -73.2299 -110.311 -4437.38 -2.01224 -73.3028 1.44098 -4043.02 ENERGY: 2924 2594.8582 3621.3013 5551.2745 9.5647 -90976.9098 2354.5555 0.0000 0.0000 0.0000 -76845.3556 0.0000 -76845.3556 -76845.3556 0.0000 -4303.5003 -4308.7218 329585.6008 -4303.5003 -4308.7218 LINE MINIMIZER BRACKET: DX 0.00067336 0.00067336 DU -2.99817 0.800962 DUDX -7248.68 -1603.02 4069.24 PRESSURE: 2925 -4443.79 -111.276 -77.298 -111.276 -4433.8 1.46387 -77.298 1.46387 -4045.47 GPRESSURE: 2925 -4449.61 -108.957 -74.9455 -109.745 -4436.55 -5.40021 -73.5429 -1.9473 -4046.96 ENERGY: 2925 2593.5545 3621.6812 5551.2279 9.5280 -90975.5203 2353.2203 0.0000 0.0000 0.0000 -76846.3083 0.0000 -76846.3083 -76846.3083 0.0000 -4307.6861 -4311.0426 329585.6008 -4307.6861 -4311.0426 LINE MINIMIZER BRACKET: DX 0.000193268 0.000480092 DU -0.151749 0.952711 DUDX -1603.02 21.6311 4069.24 PRESSURE: 2926 -4444.07 -111.291 -77.2731 -111.291 -4433.87 1.30399 -77.2731 1.30399 -4045.69 GPRESSURE: 2926 -4449.77 -108.941 -75.0261 -109.727 -4436.51 -5.53154 -73.5637 -2.0792 -4047.13 ENERGY: 2926 2593.5318 3621.7053 5551.2264 9.5273 -90975.4632 2353.1684 0.0000 0.0000 0.0000 -76846.3041 0.0000 -76846.3041 -76846.3041 0.0000 -4307.8753 -4311.1371 329585.6008 -4307.8753 -4311.1371 LINE MINIMIZER BRACKET: DX 1.93268e-05 0.000480092 DU -0.00423176 0.952711 DUDX -140.977 21.6311 4069.24 PRESSURE: 2927 -4443.82 -111.278 -77.2938 -111.278 -4433.81 1.44686 -77.2938 1.44686 -4045.49 GPRESSURE: 2927 -4449.63 -108.956 -74.952 -109.744 -4436.55 -5.41426 -73.5433 -1.96176 -4046.98 ENERGY: 2927 2593.5522 3621.6836 5551.2277 9.5280 -90975.5150 2353.2151 0.0000 0.0000 0.0000 -76846.3084 0.0000 -76846.3084 -76846.3084 0.0000 -4307.7052 -4311.0525 329585.6008 -4307.7052 -4311.0525 LINE MINIMIZER BRACKET: DX 1.73941e-05 1.93268e-06 DU -0.00428997 5.82039e-05 DUDX -140.977 5.37069 21.6311 LINE MINIMIZER REDUCING GRADIENT FROM 5965.6 TO 5.9656 PRESSURE: 2928 -4446.09 -108.822 -77.1429 -108.822 -4431.81 -2.38577 -77.1429 -2.38577 -4045.09 GPRESSURE: 2928 -4450.22 -107.277 -74.4297 -107.401 -4433.4 -7.21719 -73.5079 -4.16872 -4046.78 ENERGY: 2928 2594.0250 3621.2073 5551.1814 9.5365 -90978.0364 2353.9885 0.0000 0.0000 0.0000 -76848.0977 0.0000 -76848.0977 -76848.0977 0.0000 -4307.6649 -4310.1340 329585.6008 -4307.6649 -4310.1340 PRESSURE: 2929 -4448.9 -106.39 -77.0196 -106.39 -4430.21 -6.20267 -77.0196 -6.20267 -4045.25 GPRESSURE: 2929 -4450.95 -105.619 -73.928 -105.08 -4430.26 -9.01025 -73.4873 -6.36311 -4046.75 ENERGY: 2929 2595.0733 3620.9163 5551.1442 9.5581 -90980.6172 2354.7937 0.0000 0.0000 0.0000 -76849.1316 0.0000 -76849.1316 -76849.1316 0.0000 -4308.1223 -4309.3190 329585.6008 -4308.1223 -4309.3190 PRESSURE: 2930 -4455.74 -101.52 -76.6904 -101.52 -4428.46 -13.8628 -76.6904 -13.8628 -4046.69 GPRESSURE: 2930 -4452.44 -102.281 -72.8279 -100.414 -4424.2 -12.6327 -73.3366 -10.7941 -4046.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2930 2598.8972 3620.8901 5551.0972 9.6400 -90985.7620 2356.5045 0.0000 0.0000 0.0000 -76848.7330 0.0000 -76848.7330 -76848.7330 0.0000 -4310.2983 -4307.7642 329585.6008 -4310.2983 -4307.7642 LINE MINIMIZER BRACKET: DX 0.000368724 0.000737447 DU -1.03386 0.398603 DUDX -3802.54 -1635.99 2711.71 PRESSURE: 2931 -4451.21 -104.566 -76.8643 -104.566 -4429.36 -9.07832 -76.8643 -9.07832 -4045.58 GPRESSURE: 2931 -4451.44 -104.375 -73.4891 -103.335 -4427.98 -10.3666 -73.4036 -8.02557 -4046.68 ENERGY: 2931 2596.2402 3620.8196 5551.1223 9.5828 -90982.5323 2355.4207 0.0000 0.0000 0.0000 -76849.3468 0.0000 -76849.3468 -76849.3468 0.0000 -4308.7182 -4308.6988 329585.6008 -4308.7182 -4308.6988 LINE MINIMIZER BRACKET: DX 0.000277154 0.000460293 DU -0.215228 0.613831 DUDX -1635.99 -4.37318 2711.71 LINE MINIMIZER REDUCING GRADIENT FROM 5107 TO 5.107 PRESSURE: 2932 -4453.42 -106.581 -74.5823 -106.581 -4431.46 -8.73498 -74.5823 -8.73498 -4048.63 GPRESSURE: 2932 -4452.51 -105.758 -72.4929 -104.958 -4428.64 -9.63007 -72.3144 -8.0062 -4046.54 ENERGY: 2932 2596.8100 3620.7363 5551.0259 9.5747 -90985.3704 2356.1606 0.0000 0.0000 0.0000 -76851.0629 0.0000 -76851.0629 -76851.0629 0.0000 -4311.1723 -4309.2272 329585.6008 -4311.1723 -4309.2272 PRESSURE: 2933 -4455.96 -108.683 -72.3215 -108.683 -4433.96 -8.34193 -72.3215 -8.34193 -4052.07 GPRESSURE: 2933 -4453.57 -107.233 -71.5289 -106.663 -4429.37 -8.84576 -71.2388 -7.9406 -4046.46 ENERGY: 2933 2597.7406 3620.7884 5550.9373 9.5741 -90988.2398 2356.9304 0.0000 0.0000 0.0000 -76852.2690 0.0000 -76852.2690 -76852.2690 0.0000 -4313.9984 -4309.8021 329585.6008 -4313.9984 -4309.8021 PRESSURE: 2934 -4462.01 -112.837 -67.6779 -112.837 -4439.99 -7.54232 -67.6779 -7.54232 -4059.9 GPRESSURE: 2934 -4455.7 -110.122 -69.4814 -110.021 -4430.9 -7.26929 -68.9679 -7.81247 -4046.26 ENERGY: 2934 2600.6859 3621.2984 5550.7836 9.5959 -90993.9627 2358.5634 0.0000 0.0000 0.0000 -76853.0356 0.0000 -76853.0356 -76853.0356 0.0000 -4320.6351 -4310.9535 329585.6008 -4320.6351 -4310.9535 PRESSURE: 2935 -4478.3 -121.134 -58.4378 -121.134 -4456.41 -5.81705 -58.4378 -5.81705 -4079.92 GPRESSURE: 2935 -4460.19 -115.914 -65.5186 -116.696 -4434.38 -4.00388 -64.4717 -7.45727 -4046.31 ENERGY: 2935 2610.9362 3623.9402 5550.5694 9.7299 -91005.6729 2362.2360 0.0000 0.0000 0.0000 -76848.2612 0.0000 -76848.2612 -76848.2612 0.0000 -4338.2075 -4313.6250 329585.6008 -4338.2075 -4313.6250 LINE MINIMIZER BRACKET: DX 0.000778526 0.00155705 DU -0.76656 4.7744 DUDX -2395.71 332.741 5859.41 PRESSURE: 2936 -4461.15 -112.331 -68.25 -112.331 -4439.14 -7.65718 -68.25 -7.65718 -4058.84 GPRESSURE: 2936 -4455.4 -109.774 -69.7273 -109.616 -4430.69 -7.4795 -69.2398 -7.84292 -4046.28 ENERGY: 2936 2600.2341 3621.2041 5550.8012 9.5915 -90993.2258 2358.3501 0.0000 0.0000 0.0000 -76853.0448 0.0000 -76853.0448 -76853.0448 0.0000 -4319.7067 -4310.7898 329585.6008 -4319.7067 -4310.7898 LINE MINIMIZER BRACKET: DX 0.000680206 9.83197e-05 DU -0.775797 0.00923734 DUDX -2395.71 -12.8694 332.741 PRESSURE: 2937 -4461.25 -112.379 -68.1914 -112.379 -4439.22 -7.64561 -68.1914 -7.64561 -4058.95 GPRESSURE: 2937 -4455.45 -109.807 -69.7013 -109.654 -4430.71 -7.45768 -69.2114 -7.84012 -4046.29 ENERGY: 2937 2600.2782 3621.2132 5550.7995 9.5919 -90993.3055 2358.3713 0.0000 0.0000 0.0000 -76853.0514 0.0000 -76853.0514 -76853.0514 0.0000 -4319.8056 -4310.8136 329585.6008 -4319.8056 -4310.8136 LINE MINIMIZER BRACKET: DX 9.83197e-06 8.84877e-05 DU -0.0065756 0.0158129 DUDX -12.8694 21.6947 332.741 PRESSURE: 2938 -4461.24 -112.377 -68.1976 -112.377 -4439.22 -7.64947 -68.1976 -7.64947 -4058.94 GPRESSURE: 2938 -4455.44 -109.807 -69.7043 -109.653 -4430.71 -7.463 -69.2148 -7.84309 -4046.29 ENERGY: 2938 2600.2738 3621.2123 5550.7996 9.5919 -90993.3005 2358.3692 0.0000 0.0000 0.0000 -76853.0538 0.0000 -76853.0538 -76853.0538 0.0000 -4319.7992 -4310.8146 329585.6008 -4319.7992 -4310.8146 LINE MINIMIZER BRACKET: DX 8.84877e-06 9.83197e-07 DU -0.00897826 0.00240266 DUDX -12.8694 18.2415 21.6947 PRESSURE: 2939 -4461.23 -112.373 -68.2028 -112.373 -4439.21 -7.65037 -68.2028 -7.65037 -4058.93 GPRESSURE: 2939 -4455.44 -109.805 -69.7065 -109.65 -4430.71 -7.46499 -69.2173 -7.84323 -4046.29 ENERGY: 2939 2600.2698 3621.2115 5550.7998 9.5918 -90993.2928 2358.3673 0.0000 0.0000 0.0000 -76853.0526 0.0000 -76853.0526 -76853.0526 0.0000 -4319.7897 -4310.8119 329585.6008 -4319.7897 -4310.8119 LINE MINIMIZER BRACKET: DX 8.84877e-07 9.83197e-07 DU -0.00118871 0.00240266 DUDX 15.1328 18.2415 21.6947 PRESSURE: 2940 -4461.24 -112.377 -68.1976 -112.377 -4439.22 -7.64947 -68.1976 -7.64947 -4058.94 GPRESSURE: 2940 -4455.44 -109.807 -69.7043 -109.653 -4430.71 -7.463 -69.2148 -7.84308 -4046.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2940 2600.2738 3621.2123 5550.7996 9.5919 -90993.3005 2358.3692 0.0000 0.0000 0.0000 -76853.0538 0.0000 -76853.0538 -76853.0538 0.0000 -4319.7992 -4310.8146 329585.6008 -4319.7992 -4310.8146 LINE MINIMIZER REDUCING GRADIENT FROM 5648.3 TO 5.6483 PRESSURE: 2941 -4453.03 -108.213 -72.9349 -108.213 -4438.83 -8.32144 -72.9349 -8.32144 -4051.54 GPRESSURE: 2941 -4451.43 -106.076 -73.2194 -106.621 -4434.85 -9.60507 -72.915 -10.7019 -4041.83 ENERGY: 2941 2598.0252 3620.7210 5550.5985 9.6001 -90994.5051 2359.7494 0.0000 0.0000 0.0000 -76855.8109 0.0000 -76855.8109 -76855.8109 0.0000 -4314.4660 -4309.3709 329585.6008 -4314.4660 -4309.3709 PRESSURE: 2942 -4446.43 -104.018 -77.6595 -104.018 -4439.95 -8.93293 -77.6595 -8.93293 -4045.64 GPRESSURE: 2942 -4447.57 -102.327 -76.7352 -103.561 -4439.06 -11.6861 -76.5911 -13.5077 -4037.49 ENERGY: 2942 2597.6531 3620.8546 5550.4244 9.6444 -90995.7500 2361.2907 0.0000 0.0000 0.0000 -76855.8827 0.0000 -76855.8827 -76855.8827 0.0000 -4310.6725 -4308.0407 329585.6008 -4310.6725 -4308.0407 PRESSURE: 2943 -4438.24 -95.2846 -87.1093 -95.2846 -4447.06 -10.1522 -87.1093 -10.1522 -4038.26 GPRESSURE: 2943 -4440.48 -94.5731 -83.8233 -97.1667 -4448.06 -15.8271 -83.9279 -19.117 -4029.03 ENERGY: 2943 2602.5707 3622.9954 5550.1576 9.8421 -90998.5197 2364.9077 0.0000 0.0000 0.0000 -76848.0462 0.0000 -76848.0462 -76848.0462 0.0000 -4307.8525 -4305.8569 329585.6008 -4307.8525 -4305.8569 LINE MINIMIZER BRACKET: DX 0.000723381 0.00144676 DU -0.0718489 7.83651 DUDX -1969.84 1734.58 9247.58 PRESSURE: 2944 -4449.38 -106.001 -75.4183 -106.001 -4439.25 -8.68096 -75.4183 -8.68096 -4048.3 GPRESSURE: 2944 -4449.41 -104.097 -75.061 -105.006 -4437.07 -10.7379 -74.8429 -12.2152 -4039.59 ENERGY: 2944 2597.5948 3620.7136 5550.5034 9.6190 -90995.1827 2360.5409 0.0000 0.0000 0.0000 -76856.2111 0.0000 -76856.2111 -76856.2111 0.0000 -4312.3062 -4308.6878 329585.6008 -4312.3062 -4308.6878 LINE MINIMIZER BRACKET: DX 0.00038128 0.000342102 DU -0.400194 0.328345 DUDX -1969.84 -21.1579 1734.58 PRESSURE: 2945 -4449.07 -105.806 -75.6373 -105.806 -4439.28 -8.69691 -75.6373 -8.69691 -4047.99 GPRESSURE: 2945 -4449.23 -103.923 -75.2227 -104.865 -4437.25 -10.8224 -75.0138 -12.3352 -4039.35 ENERGY: 2945 2597.5817 3620.7214 5550.4952 9.6212 -90995.2281 2360.6142 0.0000 0.0000 0.0000 -76856.1944 0.0000 -76856.1944 -76856.1944 0.0000 -4312.1146 -4308.6091 329585.6008 -4312.1146 -4308.6091 LINE MINIMIZER BRACKET: DX 0.00038128 3.42102e-05 DU -0.400194 0.0166431 DUDX -1969.84 -21.1579 154.101 PRESSURE: 2946 -4449.34 -105.983 -75.4371 -105.983 -4439.25 -8.67992 -75.4371 -8.67992 -4048.27 GPRESSURE: 2946 -4449.39 -104.08 -75.0737 -104.993 -4437.08 -10.7431 -74.857 -12.2245 -4039.56 ENERGY: 2946 2597.5933 3620.7143 5550.5026 9.6192 -90995.1868 2360.5483 0.0000 0.0000 0.0000 -76856.2092 0.0000 -76856.2092 -76856.2092 0.0000 -4312.2864 -4308.6795 329585.6008 -4312.2864 -4308.6795 LINE MINIMIZER BRACKET: DX 0.00038128 3.42102e-06 DU -0.400194 0.00185429 DUDX -1969.84 -21.1579 -3.63342 PRESSURE: 2947 -4449.38 -106.001 -75.4183 -106.001 -4439.25 -8.68096 -75.4183 -8.68096 -4048.3 GPRESSURE: 2947 -4449.41 -104.097 -75.061 -105.006 -4437.07 -10.7379 -74.8429 -12.2152 -4039.59 ENERGY: 2947 2597.5948 3620.7136 5550.5034 9.6190 -90995.1827 2360.5409 0.0000 0.0000 0.0000 -76856.2111 0.0000 -76856.2111 -76856.2111 0.0000 -4312.3062 -4308.6878 329585.6008 -4312.3062 -4308.6878 LINE MINIMIZER REDUCING GRADIENT FROM 5737.9 TO 5.7379 PRESSURE: 2948 -4451.26 -105.44 -74.379 -105.44 -4434 -7.61914 -74.379 -7.61914 -4046.43 GPRESSURE: 2948 -4453.72 -105.706 -72.8367 -106.545 -4435.78 -8.69627 -72.6525 -9.50201 -4044.96 ENERGY: 2948 2595.1223 3620.8191 5550.2935 9.6667 -90996.5332 2361.8343 0.0000 0.0000 0.0000 -76858.7972 0.0000 -76858.7972 -76858.7972 0.0000 -4310.5616 -4311.4885 329585.6008 -4310.5616 -4311.4885 PRESSURE: 2949 -4454.8 -104.772 -73.2769 -104.772 -4430.5 -6.62807 -73.2769 -6.62807 -4046.06 GPRESSURE: 2949 -4458.22 -107.223 -70.57 -107.986 -4434.81 -6.71974 -70.39 -6.85835 -4050.4 ENERGY: 2949 2594.8149 3621.5461 5550.1124 9.7550 -90997.9728 2363.3083 0.0000 0.0000 0.0000 -76858.4360 0.0000 -76858.4360 -76858.4360 0.0000 -4310.4557 -4314.4771 329585.6008 -4310.4557 -4314.4771 LINE MINIMIZER BRACKET: DX 0.000711751 0.000711751 DU -2.58615 0.361182 DUDX -5737.9 -1558.43 2643.37 PRESSURE: 2950 -4452.44 -105.197 -73.9945 -105.197 -4432.46 -7.24765 -73.9945 -7.24765 -4046.13 GPRESSURE: 2950 -4455.44 -106.285 -72.009 -107.094 -4435.37 -7.95341 -71.8311 -8.50545 -4047.02 TIMING: 2950 CPU: 29.4831, 0.00954768/step Wall: 29.4831, 0.0095477/step, 0.00278475 hours remaining, 3640.230469 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 2594.7519 3621.0204 5550.2218 9.6952 -90997.0787 2362.3684 0.0000 0.0000 0.0000 -76859.0210 0.0000 -76859.0210 -76859.0210 0.0000 -4310.3450 -4312.6105 329585.6008 -4310.3450 -4312.6105 LINE MINIMIZER BRACKET: DX 0.000268459 0.000443291 DU -0.223778 0.58496 DUDX -1558.43 23.4738 2643.37 PRESSURE: 2951 -4452.31 -105.218 -74.039 -105.218 -4432.61 -7.29616 -74.039 -7.29616 -4046.17 GPRESSURE: 2951 -4455.26 -106.224 -72.0971 -107.035 -4435.41 -8.03822 -71.9205 -8.61605 -4046.83 ENERGY: 2951 2594.7751 3620.9963 5550.2288 9.6921 -90997.0279 2362.3138 0.0000 0.0000 0.0000 -76859.0218 0.0000 -76859.0218 -76859.0218 0.0000 -4310.3613 -4312.5022 329585.6008 -4310.3613 -4312.5022 LINE MINIMIZER BRACKET: DX 0.000241613 2.68459e-05 DU -0.224613 0.000835322 DUDX -1558.43 -134.873 23.4738 PRESSURE: 2952 -4452.36 -105.208 -74.0151 -105.208 -4432.54 -7.2691 -74.0151 -7.2691 -4046.16 GPRESSURE: 2952 -4455.33 -106.247 -72.0552 -107.058 -4435.39 -7.99661 -71.8782 -8.56362 -4046.91 ENERGY: 2952 2594.7653 3621.0060 5550.2260 9.6934 -90997.0477 2362.3359 0.0000 0.0000 0.0000 -76859.0212 0.0000 -76859.0212 -76859.0212 0.0000 -4310.3534 -4312.5454 329585.6008 -4310.3534 -4312.5454 LINE MINIMIZER BRACKET: DX 0.000241613 1.09068e-05 DU -0.224613 0.000598051 DUDX -1558.43 -134.873 -70.5746 PRESSURE: 2953 -4452.31 -105.218 -74.039 -105.218 -4432.61 -7.29616 -74.039 -7.29616 -4046.17 GPRESSURE: 2953 -4455.26 -106.224 -72.0971 -107.035 -4435.41 -8.03821 -71.9205 -8.61605 -4046.83 ENERGY: 2953 2594.7751 3620.9963 5550.2288 9.6921 -90997.0279 2362.3138 0.0000 0.0000 0.0000 -76859.0218 0.0000 -76859.0218 -76859.0218 0.0000 -4310.3613 -4312.5022 329585.6008 -4310.3613 -4312.5022 LINE MINIMIZER REDUCING GRADIENT FROM 5185.05 TO 5.18505 PRESSURE: 2954 -4453.36 -104.464 -74.4265 -104.464 -4435.96 -8.50344 -74.4265 -8.50344 -4045.97 GPRESSURE: 2954 -4453.72 -105.694 -73.1387 -106.612 -4436.82 -8.09367 -72.963 -8.25461 -4045.79 ENERGY: 2954 2595.0082 3621.2246 5550.1586 9.7024 -90999.6843 2362.9343 0.0000 0.0000 0.0000 -76860.6562 0.0000 -76860.6562 -76860.6562 0.0000 -4311.7637 -4312.1098 329585.6008 -4311.7637 -4312.1098 PRESSURE: 2955 -4454.82 -103.668 -74.7867 -103.668 -4439.72 -9.69479 -74.7867 -9.69479 -4046.19 GPRESSURE: 2955 -4452.25 -105.126 -74.1501 -106.148 -4438.3 -8.12924 -73.99 -7.87309 -4044.85 ENERGY: 2955 2595.6226 3621.5930 5550.0941 9.7188 -91002.4127 2363.5961 0.0000 0.0000 0.0000 -76861.7881 0.0000 -76861.7881 -76861.7881 0.0000 -4313.5781 -4311.8006 329585.6008 -4313.5781 -4311.8006 PRESSURE: 2956 -4458.75 -102.092 -75.5739 -102.092 -4448.07 -12.1155 -75.5739 -12.1155 -4047.46 GPRESSURE: 2956 -4449.34 -104.016 -76.2649 -105.234 -4441.12 -8.24261 -76.1108 -7.14973 -4042.8 ENERGY: 2956 2597.9953 3622.7496 5549.9821 9.7701 -91007.7914 2365.0497 0.0000 0.0000 0.0000 -76862.2446 0.0000 -76862.2446 -76862.2446 0.0000 -4318.0933 -4311.0875 329585.6008 -4318.0933 -4311.0875 PRESSURE: 2957 -4470.98 -98.7542 -77.1436 -98.7542 -4469.11 -16.8161 -77.1436 -16.8161 -4054.1 GPRESSURE: 2957 -4443.85 -101.686 -80.5312 -103.259 -4447.25 -8.31939 -80.3829 -5.55502 -4038.87 ENERGY: 2957 2607.3253 3626.7428 5549.8271 9.9466 -91018.8888 2368.5226 0.0000 0.0000 0.0000 -76856.5243 0.0000 -76856.5243 -76856.5243 0.0000 -4331.3956 -4309.9898 329585.6008 -4331.3956 -4309.9898 LINE MINIMIZER BRACKET: DX 0.000743216 0.00148643 DU -0.456465 5.72023 DUDX -2157.13 888.72 7055.93 PRESSURE: 2958 -4457.37 -102.586 -75.3433 -102.586 -4445.43 -11.4168 -75.3433 -11.4168 -4046.97 GPRESSURE: 2958 -4450.13 -104.369 -75.6396 -105.531 -4440.25 -8.22596 -75.4874 -7.37896 -4043.42 ENERGY: 2958 2597.1349 3622.3494 5550.0128 9.7523 -91006.1731 2364.6014 0.0000 0.0000 0.0000 -76862.3223 0.0000 -76862.3223 -76862.3223 0.0000 -4316.5901 -4311.2661 329585.6008 -4316.5901 -4311.2661 LINE MINIMIZER BRACKET: DX 0.00052347 0.000219746 DU -0.534159 0.0776942 DUDX -2157.13 -13.9236 888.72 PRESSURE: 2959 -4457.51 -102.529 -75.368 -102.529 -4445.69 -11.4848 -75.368 -11.4848 -4047.01 GPRESSURE: 2959 -4450.05 -104.326 -75.7035 -105.493 -4440.34 -8.22591 -75.5515 -7.35372 -4043.36 ENERGY: 2959 2597.2149 3622.3872 5550.0097 9.7540 -91006.3368 2364.6455 0.0000 0.0000 0.0000 -76862.3255 0.0000 -76862.3255 -76862.3255 0.0000 -4316.7377 -4311.2512 329585.6008 -4316.7377 -4311.2512 LINE MINIMIZER BRACKET: DX 2.19746e-05 0.000197772 DU -0.00327668 0.0809709 DUDX -13.9236 76.2763 888.72 PRESSURE: 2960 -4457.49 -102.537 -75.3614 -102.537 -4445.64 -11.4737 -75.3614 -11.4737 -4047.01 GPRESSURE: 2960 -4450.06 -104.331 -75.6906 -105.498 -4440.32 -8.22657 -75.5382 -7.35851 -4043.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2960 2597.2013 3622.3807 5550.0102 9.7537 -91006.3086 2364.6380 0.0000 0.0000 0.0000 -76862.3246 0.0000 -76862.3246 -76862.3246 0.0000 -4316.7119 -4311.2531 329585.6008 -4316.7119 -4311.2531 LINE MINIMIZER BRACKET: DX 3.71835e-06 0.000197772 DU -0.000936133 0.0809709 DUDX 61.0087 76.2763 888.72 PRESSURE: 2961 -4457.51 -102.529 -75.368 -102.529 -4445.69 -11.4848 -75.368 -11.4848 -4047.01 GPRESSURE: 2961 -4450.05 -104.326 -75.7035 -105.493 -4440.34 -8.22591 -75.5515 -7.35372 -4043.36 ENERGY: 2961 2597.2149 3622.3872 5550.0097 9.7540 -91006.3368 2364.6455 0.0000 0.0000 0.0000 -76862.3255 0.0000 -76862.3255 -76862.3255 0.0000 -4316.7377 -4311.2512 329585.6008 -4316.7377 -4311.2512 LINE MINIMIZER REDUCING GRADIENT FROM 4442.27 TO 4.44227 PRESSURE: 2962 -4458.9 -103.687 -73.4889 -103.687 -4447.9 -9.7569 -73.4889 -9.7569 -4052.3 GPRESSURE: 2962 -4450.34 -104.694 -76.4532 -105.976 -4440.19 -9.24576 -75.2203 -8.25756 -4041.83 ENERGY: 2962 2597.9373 3623.5389 5549.9392 9.7212 -91011.6322 2365.7121 0.0000 0.0000 0.0000 -76864.7834 0.0000 -76864.7834 -76864.7834 0.0000 -4319.6999 -4310.7859 329585.6008 -4319.6999 -4310.7859 PRESSURE: 2963 -4461.35 -104.84 -71.7216 -104.84 -4451.17 -8.08236 -71.7216 -8.08236 -4058.68 GPRESSURE: 2963 -4450.53 -105.063 -77.3055 -106.451 -4439.96 -10.3267 -75.0035 -9.22201 -4040.23 ENERGY: 2963 2600.1639 3625.2141 5549.8950 9.7164 -91016.8507 2366.9372 0.0000 0.0000 0.0000 -76864.9240 0.0000 -76864.9240 -76864.9240 0.0000 -4323.7334 -4310.2385 329585.6008 -4323.7334 -4310.2385 PRESSURE: 2964 -4470.09 -107.056 -68.1853 -107.056 -4461.33 -4.65305 -68.1853 -4.65305 -4075.2 GPRESSURE: 2964 -4451.21 -105.752 -79.0085 -107.326 -4439.77 -12.4442 -74.5696 -11.0815 -4037.26 ENERGY: 2964 2609.1422 3630.1347 5549.8864 9.7913 -91027.5410 2369.9085 0.0000 0.0000 0.0000 -76858.6778 0.0000 -76858.6778 -76858.6778 0.0000 -4335.5413 -4309.4144 329585.6008 -4335.5413 -4309.4144 LINE MINIMIZER BRACKET: DX 0.000770994 0.00154199 DU -0.140544 6.24613 DUDX -1601.94 1255.09 7034.76 PRESSURE: 2965 -4460.14 -104.34 -72.4882 -104.34 -4449.62 -8.7922 -72.4882 -8.7922 -4055.81 GPRESSURE: 2965 -4450.44 -104.903 -76.9266 -106.249 -4440.08 -9.83374 -75.0954 -8.77886 -4040.99 ENERGY: 2965 2599.0066 3624.4183 5549.9111 9.7151 -91014.5946 2366.3822 0.0000 0.0000 0.0000 -76865.1613 0.0000 -76865.1613 -76865.1613 0.0000 -4321.8564 -4310.5020 329585.6008 -4321.8564 -4310.5020 LINE MINIMIZER BRACKET: DX 0.000434386 0.000336608 DU -0.377897 0.237354 DUDX -1601.94 5.37173 1255.09 PRESSURE: 2966 -4459.99 -104.276 -72.5838 -104.276 -4449.41 -8.88449 -72.5838 -8.88449 -4055.42 GPRESSURE: 2966 -4450.42 -104.885 -76.8748 -106.223 -4440.06 -9.77082 -75.1035 -8.72138 -4041.04 ENERGY: 2966 2598.8782 3624.3229 5549.9135 9.7153 -91014.2807 2366.3129 0.0000 0.0000 0.0000 -76865.1379 0.0000 -76865.1379 -76865.1379 0.0000 -4321.6034 -4310.5097 329585.6008 -4321.6034 -4310.5097 LINE MINIMIZER BRACKET: DX 4.34386e-05 0.000336608 DU -0.0234153 0.237354 DUDX -155.678 5.37173 1255.09 PRESSURE: 2967 -4460.12 -104.333 -72.4989 -104.333 -4449.6 -8.80475 -72.4989 -8.80475 -4055.76 GPRESSURE: 2967 -4450.44 -104.9 -76.9223 -106.245 -4440.08 -9.83068 -75.0974 -8.7766 -4040.98 ENERGY: 2967 2598.9936 3624.4087 5549.9113 9.7151 -91014.5611 2366.3752 0.0000 0.0000 0.0000 -76865.1572 0.0000 -76865.1572 -76865.1572 0.0000 -4321.8285 -4310.5004 329585.6008 -4321.8285 -4310.5004 LINE MINIMIZER BRACKET: DX 4.34386e-06 0.000336608 DU -0.00413015 0.237354 DUDX -10.7423 5.37173 1255.09 PRESSURE: 2968 -4460.14 -104.339 -72.4892 -104.339 -4449.62 -8.79318 -72.4892 -8.79318 -4055.81 GPRESSURE: 2968 -4450.44 -104.903 -76.9261 -106.248 -4440.08 -9.83318 -75.0955 -8.77835 -4040.99 ENERGY: 2968 2599.0053 3624.4174 5549.9111 9.7151 -91014.5918 2366.3815 0.0000 0.0000 0.0000 -76865.1614 0.0000 -76865.1614 -76865.1614 0.0000 -4321.8541 -4310.5024 329585.6008 -4321.8541 -4310.5024 LINE MINIMIZER BRACKET: DX 3.90947e-06 4.34386e-07 DU -0.00418377 5.36193e-05 DUDX -10.7423 3.76143 5.37173 LINE MINIMIZER REDUCING GRADIENT FROM 4334.88 TO 4.33488 PRESSURE: 2969 -4445.35 -103.632 -71.7193 -103.632 -4439.44 -9.15413 -71.7193 -9.15413 -4046.4 GPRESSURE: 2969 -4443.42 -104.111 -75.2142 -105.071 -4437.99 -13.0019 -72.6521 -10.7142 -4040.79 ENERGY: 2969 2597.1638 3623.9617 5549.8703 9.6779 -91015.2447 2367.2712 0.0000 0.0000 0.0000 -76867.2999 0.0000 -76867.2999 -76867.2999 0.0000 -4310.3985 -4307.4009 329585.6008 -4310.3985 -4307.4009 PRESSURE: 2970 -4431.84 -102.766 -70.892 -102.766 -4430.3 -9.47939 -70.892 -9.47939 -4038.31 GPRESSURE: 2970 -4436.56 -103.195 -73.4431 -103.756 -4435.88 -16.1623 -70.1532 -12.6244 -4040.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970 2597.1143 3624.0577 5549.8538 9.6726 -91015.9466 2368.3122 0.0000 0.0000 0.0000 -76866.9359 0.0000 -76866.9359 -76866.9359 0.0000 -4300.1495 -4304.4198 329585.6008 -4300.1495 -4304.4198 LINE MINIMIZER BRACKET: DX 0.000769201 0.000769201 DU -2.13848 0.363954 DUDX -4334.88 -1082.14 2184.5 PRESSURE: 2971 -4440.48 -103.288 -71.4259 -103.288 -4436.15 -9.2821 -71.4259 -9.2821 -4043.43 GPRESSURE: 2971 -4440.99 -103.745 -74.5941 -104.568 -4437.26 -14.1112 -71.7755 -11.394 -4040.76 ENERGY: 2971 2596.9433 3623.9325 5549.8618 9.6725 -91015.4744 2367.6156 0.0000 0.0000 0.0000 -76867.4488 0.0000 -76867.4488 -76867.4488 0.0000 -4306.6862 -4306.3387 329585.6008 -4306.6862 -4306.3387 LINE MINIMIZER BRACKET: DX 0.000267596 0.000501605 DU -0.148903 0.512857 DUDX -1082.14 52.299 2184.5 PRESSURE: 2972 -4440.96 -103.319 -71.4603 -103.319 -4436.45 -9.26767 -71.4603 -9.26767 -4043.7 GPRESSURE: 2972 -4441.24 -103.777 -74.6607 -104.613 -4437.31 -13.9979 -71.8679 -11.3239 -4040.74 ENERGY: 2972 2596.9555 3623.9324 5549.8626 9.6728 -91015.4410 2367.5804 0.0000 0.0000 0.0000 -76867.4373 0.0000 -76867.4373 -76867.4373 0.0000 -4307.0388 -4306.4323 329585.6008 -4307.0388 -4306.4323 LINE MINIMIZER BRACKET: DX 2.67596e-05 0.000501605 DU -0.0114472 0.512857 DUDX -61.1589 52.299 2184.5 PRESSURE: 2973 -4440.53 -103.289 -71.43 -103.289 -4436.18 -9.27969 -71.43 -9.27969 -4043.46 GPRESSURE: 2973 -4441.02 -103.746 -74.6013 -104.571 -4437.27 -14.099 -71.7856 -11.3857 -4040.76 ENERGY: 2973 2596.9444 3623.9324 5549.8619 9.6725 -91015.4728 2367.6121 0.0000 0.0000 0.0000 -76867.4494 0.0000 -76867.4494 -76867.4494 0.0000 -4306.7234 -4306.3500 329585.6008 -4306.7234 -4306.3500 LINE MINIMIZER BRACKET: DX 2.40836e-05 2.67596e-06 DU -0.0121269 0.000679729 DUDX -61.1589 40.9406 52.299 PRESSURE: 2974 -4440.57 -103.291 -71.4319 -103.291 -4436.21 -9.2813 -71.4319 -9.2813 -4043.48 GPRESSURE: 2974 -4441.04 -103.748 -74.6059 -104.574 -4437.27 -14.0918 -71.7926 -11.3819 -4040.76 ENERGY: 2974 2596.9454 3623.9324 5549.8620 9.6725 -91015.4675 2367.6089 0.0000 0.0000 0.0000 -76867.4462 0.0000 -76867.4462 -76867.4462 0.0000 -4306.7525 -4306.3558 329585.6008 -4306.7525 -4306.3558 LINE MINIMIZER BRACKET: DX 2.40836e-06 2.67596e-06 DU -0.00320498 0.000679729 DUDX 30.7275 40.9406 52.299 PRESSURE: 2975 -4440.53 -103.289 -71.43 -103.289 -4436.18 -9.27969 -71.43 -9.27969 -4043.46 GPRESSURE: 2975 -4441.02 -103.746 -74.6013 -104.571 -4437.27 -14.099 -71.7856 -11.3857 -4040.76 ENERGY: 2975 2596.9444 3623.9324 5549.8619 9.6725 -91015.4728 2367.6121 0.0000 0.0000 0.0000 -76867.4494 0.0000 -76867.4494 -76867.4494 0.0000 -4306.7234 -4306.3500 329585.6008 -4306.7234 -4306.3500 LINE MINIMIZER REDUCING GRADIENT FROM 4754.04 TO 4.75404 PRESSURE: 2976 -4438.81 -104.365 -74.1437 -104.365 -4431.37 -9.4169 -74.1437 -9.4169 -4035.8 GPRESSURE: 2976 -4442.82 -104.839 -75.8231 -105.547 -4436.41 -13.861 -73.1302 -10.4211 -4038.32 ENERGY: 2976 2595.9470 3623.4047 5549.8257 9.6585 -91015.7953 2368.1030 0.0000 0.0000 0.0000 -76868.8564 0.0000 -76868.8564 -76868.8564 0.0000 -4301.9918 -4305.8503 329585.6008 -4301.9918 -4305.8503 PRESSURE: 2977 -4437.38 -105.464 -76.8656 -105.464 -4427.06 -9.53175 -76.8656 -9.53175 -4028.47 GPRESSURE: 2977 -4444.61 -105.956 -77.0536 -106.549 -4435.75 -13.6045 -74.4837 -9.43805 -4035.93 ENERGY: 2977 2595.3949 3623.0135 5549.7966 9.6540 -91016.1778 2368.6361 0.0000 0.0000 0.0000 -76869.6828 0.0000 -76869.6828 -76869.6828 0.0000 -4297.6377 -4305.4291 329585.6008 -4297.6377 -4305.4291 PRESSURE: 2978 -4435.63 -107.653 -82.2233 -107.653 -4419.03 -9.80557 -82.2233 -9.80557 -4014.58 GPRESSURE: 2978 -4448.37 -108.186 -79.4315 -108.548 -4434.15 -13.1663 -77.1047 -7.53926 -4031 ENERGY: 2978 2595.6265 3622.6405 5549.7592 9.6733 -91016.8584 2369.8349 0.0000 0.0000 0.0000 -76869.3240 0.0000 -76869.3240 -76869.3240 0.0000 -4289.7463 -4304.5073 329585.6008 -4289.7463 -4304.5073 LINE MINIMIZER BRACKET: DX 0.000359625 0.00071925 DU -0.826487 0.358823 DUDX -3008.48 -1259.63 2252.1 PRESSURE: 2979 -4436.64 -106.274 -78.7658 -106.274 -4424.05 -9.58808 -78.7658 -9.58808 -4023.39 GPRESSURE: 2979 -4445.99 -106.781 -77.888 -107.293 -4435.18 -13.4013 -75.405 -8.71403 -4034.19 ENERGY: 2979 2595.2731 3622.8171 5549.7800 9.6565 -91016.4405 2369.0447 0.0000 0.0000 0.0000 -76869.8691 0.0000 -76869.8691 -76869.8691 0.0000 -4294.6936 -4305.1182 329585.6008 -4294.6936 -4305.1182 LINE MINIMIZER BRACKET: DX 0.000257601 0.000461649 DU -0.186282 0.545105 DUDX -1259.63 -3.96808 2252.1 LINE MINIMIZER REDUCING GRADIENT FROM 4126.67 TO 4.12667 PRESSURE: 2980 -4436.65 -106.214 -78.8052 -106.214 -4426.85 -8.88037 -78.8052 -8.88037 -4026.99 GPRESSURE: 2980 -4444.33 -106.432 -77.7194 -106.75 -4435.25 -11.8699 -75.6763 -7.07259 -4033.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980 2595.6876 3622.7626 5549.7240 9.6378 -91018.5350 2369.5236 0.0000 0.0000 0.0000 -76871.1994 0.0000 -76871.1994 -76871.1994 0.0000 -4296.8295 -4304.2186 329585.6008 -4296.8295 -4304.2186 PRESSURE: 2981 -4436.89 -106.178 -78.8688 -106.178 -4429.97 -8.14638 -78.8688 -8.14638 -4030.92 GPRESSURE: 2981 -4442.63 -106.111 -77.5776 -106.233 -4435.39 -10.3208 -75.9782 -5.41207 -4032.05 ENERGY: 2981 2596.4170 3622.8195 5549.6731 9.6254 -91020.6670 2370.0403 0.0000 0.0000 0.0000 -76872.0918 0.0000 -76872.0918 -76872.0918 0.0000 -4299.2636 -4303.3580 329585.6008 -4299.2636 -4303.3580 PRESSURE: 2982 -4438.25 -106.023 -78.909 -106.023 -4436.77 -6.67153 -78.909 -6.67153 -4039.54 GPRESSURE: 2982 -4439.35 -105.413 -77.2144 -105.12 -4435.47 -7.2478 -76.5112 -2.1158 -4029.92 ENERGY: 2982 2598.8213 3623.2676 5549.5861 9.6197 -91024.9005 2371.1919 0.0000 0.0000 0.0000 -76872.4139 0.0000 -76872.4139 -76872.4139 0.0000 -4304.8540 -4301.5796 329585.6008 -4304.8540 -4301.5796 PRESSURE: 2983 -4444.12 -105.664 -78.9189 -105.664 -4453.4 -3.72428 -78.9189 -3.72428 -4060.23 GPRESSURE: 2983 -4432.83 -104.04 -76.4413 -102.868 -4435.62 -1.23546 -77.5634 4.37412 -4025.9 ENERGY: 2983 2607.4217 3625.5008 5549.4724 9.6845 -91033.5539 2374.0059 0.0000 0.0000 0.0000 -76867.4686 0.0000 -76867.4686 -76867.4686 0.0000 -4319.2509 -4298.1145 329585.6008 -4319.2509 -4298.1145 LINE MINIMIZER BRACKET: DX 0.000764799 0.0015296 DU -0.322105 4.94528 DUDX -1694.09 753.299 5703.75 PRESSURE: 2984 -4437.72 -106.063 -78.8991 -106.063 -4434.55 -7.14419 -78.8991 -7.14419 -4036.72 GPRESSURE: 2984 -4440.42 -105.626 -77.3293 -105.467 -4435.52 -8.22844 -76.3431 -3.16999 -4030.66 ENERGY: 2984 2597.9128 3623.0754 5549.6118 9.6188 -91023.5821 2370.8050 0.0000 0.0000 0.0000 -76872.5583 0.0000 -76872.5583 -76872.5583 0.0000 -4302.9975 -4302.1995 329585.6008 -4302.9975 -4302.1995 LINE MINIMIZER BRACKET: DX 0.000519528 0.00024527 DU -0.466572 0.144467 DUDX -1694.09 -33.1847 753.299 PRESSURE: 2985 -4437.77 -106.059 -78.8911 -106.059 -4434.76 -7.10612 -78.8911 -7.10612 -4037 GPRESSURE: 2985 -4440.31 -105.605 -77.3085 -105.432 -4435.5 -8.13942 -76.3504 -3.0732 -4030.59 ENERGY: 2985 2597.9978 3623.0925 5549.6092 9.6187 -91023.7121 2370.8429 0.0000 0.0000 0.0000 -76872.5510 0.0000 -76872.5510 -76872.5510 0.0000 -4303.1764 -4302.1350 329585.6008 -4303.1764 -4302.1350 LINE MINIMIZER BRACKET: DX 0.000519528 2.4527e-05 DU -0.466572 0.00738665 DUDX -1694.09 -33.1847 45.4104 PRESSURE: 2986 -4437.73 -106.062 -78.8985 -106.062 -4434.58 -7.14346 -78.8985 -7.14346 -4036.75 GPRESSURE: 2986 -4440.41 -105.623 -77.3274 -105.462 -4435.52 -8.22247 -76.3441 -3.16332 -4030.66 ENERGY: 2986 2597.9212 3623.0771 5549.6116 9.6188 -91023.5993 2370.8088 0.0000 0.0000 0.0000 -76872.5619 0.0000 -76872.5619 -76872.5619 0.0000 -4303.0203 -4302.1980 329585.6008 -4303.0203 -4302.1980 LINE MINIMIZER BRACKET: DX 2.4527e-06 2.20743e-05 DU -0.00356864 0.0109553 DUDX -33.1847 -25.3349 45.4104 PRESSURE: 2987 -4437.73 -106.064 -78.8979 -106.064 -4434.6 -7.13986 -78.8979 -7.13986 -4036.78 GPRESSURE: 2987 -4440.41 -105.624 -77.3257 -105.462 -4435.52 -8.21474 -76.3444 -3.15425 -4030.65 ENERGY: 2987 2597.9288 3623.0786 5549.6113 9.6188 -91023.6113 2370.8122 0.0000 0.0000 0.0000 -76872.5616 0.0000 -76872.5616 -76872.5616 0.0000 -4303.0367 -4302.1927 329585.6008 -4303.0367 -4302.1927 LINE MINIMIZER BRACKET: DX 2.4527e-06 2.20743e-06 DU -0.00356864 0.000342806 DUDX -33.1847 -25.3349 -18.2675 PRESSURE: 2988 -4437.73 -106.062 -78.8985 -106.062 -4434.58 -7.14345 -78.8985 -7.14345 -4036.75 GPRESSURE: 2988 -4440.41 -105.623 -77.3274 -105.462 -4435.52 -8.22245 -76.3441 -3.16332 -4030.66 ENERGY: 2988 2597.9212 3623.0771 5549.6116 9.6188 -91023.5993 2370.8088 0.0000 0.0000 0.0000 -76872.5619 0.0000 -76872.5619 -76872.5619 0.0000 -4303.0203 -4302.1980 329585.6008 -4303.0203 -4302.1980 LINE MINIMIZER REDUCING GRADIENT FROM 4385.55 TO 4.38555 PRESSURE: 2989 -4443.56 -103.335 -75.5125 -103.335 -4439.81 -7.28377 -75.5125 -7.28377 -4040.05 GPRESSURE: 2989 -4441.1 -102.848 -74.836 -101.847 -4434.36 -9.77566 -75.2872 -4.32921 -4028.67 ENERGY: 2989 2599.2851 3622.4619 5549.4836 9.6033 -91027.6307 2372.0313 0.0000 0.0000 0.0000 -76874.7654 0.0000 -76874.7654 -76874.7654 0.0000 -4307.8063 -4301.3760 329585.6008 -4307.8063 -4301.3760 PRESSURE: 2990 -4450.59 -100.609 -72.1191 -100.609 -4446.11 -7.38784 -72.1191 -7.38784 -4044.54 GPRESSURE: 2990 -4441.91 -100.075 -72.3223 -98.2232 -4433.22 -11.3597 -74.2205 -5.51632 -4026.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2990 2601.9082 3622.2557 5549.3797 9.6213 -91031.7582 2373.4179 0.0000 0.0000 0.0000 -76875.1755 0.0000 -76875.1755 -76875.1755 0.0000 -4313.7443 -4300.6313 329585.6008 -4313.7443 -4300.6313 PRESSURE: 2991 -4468.04 -94.9823 -65.3653 -94.9823 -4461.62 -7.74327 -65.3653 -7.74327 -4056.95 GPRESSURE: 2991 -4443.67 -94.3719 -67.2972 -90.8034 -4430.75 -14.8727 -72.1085 -8.19897 -4023.08 ENERGY: 2991 2610.9481 3623.0692 5549.2426 9.7573 -91040.1611 2376.7297 0.0000 0.0000 0.0000 -76870.4142 0.0000 -76870.4142 -76870.4142 0.0000 -4328.8700 -4299.1656 329585.6008 -4328.8700 -4299.1656 LINE MINIMIZER BRACKET: DX 0.000728272 0.00145654 DU -0.410105 4.76132 DUDX -1863.03 676.958 5823.69 PRESSURE: 2992 -4448.54 -101.351 -73.0442 -101.351 -4444.26 -7.37851 -73.0442 -7.37851 -4043.18 GPRESSURE: 2992 -4441.67 -100.828 -73.0073 -99.2108 -4433.51 -10.9415 -74.511 -5.20531 -4027.26 ENERGY: 2992 2601.0671 3622.2714 5549.4057 9.6131 -91030.6065 2373.0225 0.0000 0.0000 0.0000 -76875.2267 0.0000 -76875.2267 -76875.2267 0.0000 -4311.9916 -4300.8104 329585.6008 -4311.9916 -4300.8104 LINE MINIMIZER BRACKET: DX 0.00052949 0.000198781 DU -0.461305 0.0511995 DUDX -1863.03 -18.0506 676.958 PRESSURE: 2993 -4448.73 -101.281 -72.955 -101.281 -4444.44 -7.37564 -72.955 -7.37564 -4043.31 GPRESSURE: 2993 -4441.68 -100.757 -72.9425 -99.1171 -4433.48 -10.9793 -74.4854 -5.23208 -4027.21 ENERGY: 2993 2601.1470 3622.2685 5549.4030 9.6138 -91030.7190 2373.0615 0.0000 0.0000 0.0000 -76875.2253 0.0000 -76875.2253 -76875.2253 0.0000 -4312.1602 -4300.7894 329585.6008 -4312.1602 -4300.7894 LINE MINIMIZER BRACKET: DX 0.00052949 1.98781e-05 DU -0.461305 0.00139338 DUDX -1863.03 -18.0506 51.3959 PRESSURE: 2994 -4448.56 -101.344 -73.0375 -101.344 -4444.29 -7.37644 -73.0375 -7.37644 -4043.2 GPRESSURE: 2994 -4441.67 -100.821 -73.0033 -99.2019 -4433.51 -10.9434 -74.5107 -5.20643 -4027.26 ENERGY: 2994 2601.0753 3622.2711 5549.4054 9.6131 -91030.6237 2373.0265 0.0000 0.0000 0.0000 -76875.2323 0.0000 -76875.2323 -76875.2323 0.0000 -4312.0154 -4300.8147 329585.6008 -4312.0154 -4300.8147 LINE MINIMIZER BRACKET: DX 2.0353e-06 1.78428e-05 DU -0.0055942 0.00698759 DUDX -18.0506 -10.9304 51.3959 PRESSURE: 2995 -4448.58 -101.338 -73.0273 -101.338 -4444.3 -7.37715 -73.0273 -7.37715 -4043.21 GPRESSURE: 2995 -4441.68 -100.815 -72.9952 -99.1936 -4433.51 -10.9478 -74.5063 -5.20968 -4027.25 ENERGY: 2995 2601.0824 3622.2708 5549.4052 9.6132 -91030.6344 2373.0300 0.0000 0.0000 0.0000 -76875.2328 0.0000 -76875.2328 -76875.2328 0.0000 -4312.0312 -4300.8136 329585.6008 -4312.0312 -4300.8136 LINE MINIMIZER BRACKET: DX 1.78428e-06 1.60585e-05 DU -0.000532654 0.00752024 DUDX -10.9304 -4.70343 51.3959 PRESSURE: 2996 -4448.6 -101.333 -73.0219 -101.333 -4444.32 -7.37518 -73.0219 -7.37518 -4043.22 GPRESSURE: 2996 -4441.68 -100.81 -72.9913 -99.1869 -4433.51 -10.9492 -74.5061 -5.21037 -4027.25 ENERGY: 2996 2601.0888 3622.2706 5549.4050 9.6133 -91030.6451 2373.0331 0.0000 0.0000 0.0000 -76875.2344 0.0000 -76875.2344 -76875.2344 0.0000 -4312.0467 -4300.8138 329585.6008 -4312.0467 -4300.8138 LINE MINIMIZER BRACKET: DX 1.60585e-06 1.44527e-05 DU -0.00151458 0.00903482 DUDX -4.70343 0.892803 51.3959 LINE MINIMIZER REDUCING GRADIENT FROM 4659.52 TO 4.65952 PRESSURE: 2997 -4449.97 -107.285 -73.7507 -107.285 -4441.07 -7.93358 -73.7507 -7.93358 -4038.84 GPRESSURE: 2997 -4445.2 -107.338 -72.4345 -105.772 -4433.64 -12.4416 -74.857 -6.58969 -4030.17 ENERGY: 2997 2599.7830 3621.1272 5549.2891 9.6423 -91031.7826 2374.5372 0.0000 0.0000 0.0000 -76877.4037 0.0000 -76877.4037 -76877.4037 0.0000 -4309.9602 -4303.0036 329585.6008 -4309.9602 -4303.0036 PRESSURE: 2998 -4452.68 -113.146 -74.4576 -113.146 -4438.92 -8.50068 -74.4576 -8.50068 -4035.69 GPRESSURE: 2998 -4448.89 -113.794 -71.8459 -112.273 -4433.74 -14.0261 -75.1857 -8.05467 -4033.16 ENERGY: 2998 2599.9018 3620.4848 5549.1985 9.7042 -91032.9997 2376.2322 0.0000 0.0000 0.0000 -76877.4783 0.0000 -76877.4783 -76877.4783 0.0000 -4309.0942 -4305.2629 329585.6008 -4309.0942 -4305.2629 PRESSURE: 2999 -4461.6 -124.769 -75.9137 -124.769 -4437.41 -9.50998 -75.9137 -9.50998 -4033.1 GPRESSURE: 2999 -4456.3 -126.683 -70.7021 -125.201 -4433.28 -17.3502 -75.8864 -11.0931 -4039.35 ENERGY: 2999 2604.4272 3620.7000 5549.0928 9.9269 -91035.4414 2380.2480 0.0000 0.0000 0.0000 -76871.0466 0.0000 -76871.0466 -76871.0466 0.0000 -4310.7027 -4309.6431 329585.6008 -4310.7027 -4309.6431 LINE MINIMIZER BRACKET: DX 0.00069535 0.0013907 DU -0.0745871 6.43171 DUDX -1617.93 1443.55 7641.31 PRESSURE: 3000 -4451.28 -110.461 -74.1305 -110.461 -4439.84 -8.26298 -74.1305 -8.26298 -4037 GPRESSURE: 3000 -4447.19 -110.829 -72.1218 -109.287 -4433.76 -13.3003 -75.0352 -7.3903 -4031.76 TIMING: 3000 CPU: 29.966, 0.00965742/step Wall: 29.966, 0.00965742/step, 0.00268262 hours remaining, 3640.230469 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 2599.6691 3620.7215 5549.2375 9.6713 -91032.4499 2375.4188 0.0000 0.0000 0.0000 -76877.7316 0.0000 -76877.7316 -76877.7316 0.0000 -4309.3772 -4304.2359 329585.6008 -4309.3772 -4304.2359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LINE MINIMIZER BRACKET: DX 0.000371723 0.000323627 DU -0.327884 0.253297 DUDX -1617.93 16.2667 1443.55 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 -4451.13 -110.15 -74.0975 -110.15 -4439.96 -8.23532 -74.0975 -8.23532 -4037.16 GPRESSURE: 3001 -4446.98 -110.486 -72.1587 -108.942 -4433.76 -13.2189 -75.0216 -7.31478 -4031.59 ENERGY: 3001 2599.6622 3620.7557 5549.2424 9.6680 -91032.3798 2375.3281 0.0000 0.0000 0.0000 -76877.7235 0.0000 -76877.7235 -76877.7235 0.0000 -4309.4172 -4304.1091 329585.6008 -4309.4172 -4304.1091 LINE MINIMIZER BRACKET: DX 3.71723e-05 0.000323627 DU -0.00809936 0.253297 DUDX -147.436 16.2667 1443.55 PRESSURE: 3002 -4451.28 -110.433 -74.1263 -110.433 -4439.86 -8.25728 -74.1263 -8.25728 -4037.02 GPRESSURE: 3002 -4447.17 -110.797 -72.1248 -109.255 -4433.77 -13.2895 -75.033 -7.37961 -4031.75 ENERGY: 3002 2599.6682 3620.7249 5549.2380 9.6710 -91032.4468 2375.4097 0.0000 0.0000 0.0000 -76877.7350 0.0000 -76877.7350 -76877.7350 0.0000 -4309.3858 -4304.2278 329585.6008 -4309.3858 -4304.2278 LINE MINIMIZER BRACKET: DX 3.3455e-05 3.71723e-06 DU -0.0115338 0.00343446 DUDX -147.436 -0.126842 16.2667 LINE MINIMIZER REDUCING GRADIENT FROM 4325.56 TO 4.32556 PRESSURE: 3003 -4437.2 -105.147 -71.8291 -105.147 -4434.7 -8.97403 -71.8291 -8.97403 -4034.65 GPRESSURE: 3003 -4435.98 -106.936 -70.1061 -105.271 -4434.9 -12.9573 -72.5309 -7.13259 -4032.9 ENERGY: 3003 2597.7204 3619.9728 5549.1990 9.6533 -91033.0375 2376.7798 0.0000 0.0000 0.0000 -76879.7122 0.0000 -76879.7122 -76879.7122 0.0000 -4302.1817 -4301.2608 329585.6008 -4302.1817 -4301.2608 PRESSURE: 3004 -4424.32 -99.9317 -69.5287 -99.9317 -4430.55 -9.70286 -69.5287 -9.70286 -4033.42 GPRESSURE: 3004 -4424.87 -103.143 -68.0854 -101.334 -4435.97 -12.7171 -70.029 -6.97537 -4034.1 ENERGY: 3004 2597.2360 3619.7159 5549.1877 9.6651 -91033.6499 2378.3206 0.0000 0.0000 0.0000 -76879.5245 0.0000 -76879.5245 -76879.5245 0.0000 -4296.0947 -4298.3134 329585.6008 -4296.0947 -4298.3134 LINE MINIMIZER BRACKET: DX 0.000712204 0.000712204 DU -1.97717 0.187703 DUDX -4325.56 -1326.36 1686.86 PRESSURE: 3005 -4431.65 -102.974 -70.8767 -102.974 -4432.84 -9.25898 -70.8767 -9.25898 -4033.95 GPRESSURE: 3005 -4431.31 -105.355 -69.2722 -103.632 -4435.35 -12.83 -71.4936 -7.03798 -4033.35 ENERGY: 3005 2597.3404 3619.8054 5549.1910 9.6547 -91033.2662 2377.4012 0.0000 0.0000 0.0000 -76879.8736 0.0000 -76879.8736 -76879.8736 0.0000 -4299.4792 -4300.0007 329585.6008 -4299.4792 -4300.0007 LINE MINIMIZER BRACKET: DX 0.000297073 0.000415132 DU -0.161409 0.349112 DUDX -1326.36 -71.5804 1686.86 PRESSURE: 3006 -4430.91 -102.68 -70.7434 -102.68 -4432.61 -9.306 -70.7434 -9.306 -4033.9 GPRESSURE: 3006 -4430.67 -105.144 -69.1554 -103.413 -4435.43 -12.8193 -71.35 -7.03333 -4033.44 ENERGY: 3006 2597.3075 3619.7889 5549.1902 9.6553 -91033.3157 2377.4904 0.0000 0.0000 0.0000 -76879.8834 0.0000 -76879.8834 -76879.8834 0.0000 -4299.1373 -4299.8452 329585.6008 -4299.1373 -4299.8452 LINE MINIMIZER BRACKET: DX 4.15132e-05 0.000373618 DU -0.00978785 0.3589 DUDX -71.5804 104.016 1686.86 PRESSURE: 3007 -4431.02 -102.729 -70.7623 -102.729 -4432.64 -9.29744 -70.7623 -9.29744 -4033.91 GPRESSURE: 3007 -4430.77 -105.181 -69.1717 -103.451 -4435.41 -12.82 -71.3702 -7.03277 -4033.43 ENERGY: 3007 2597.3122 3619.7913 5549.1903 9.6552 -91033.3092 2377.4767 0.0000 0.0000 0.0000 -76879.8834 0.0000 -76879.8834 -76879.8834 0.0000 -4299.1906 -4299.8700 329585.6008 -4299.1906 -4299.8700 LINE MINIMIZER BRACKET: DX 3.51592e-05 6.35393e-06 DU -0.00983256 4.47086e-05 DUDX -71.5804 77.151 104.016 PRESSURE: 3008 -4431.09 -102.757 -70.7754 -102.757 -4432.68 -9.293 -70.7754 -9.293 -4033.91 GPRESSURE: 3008 -4430.83 -105.201 -69.1835 -103.472 -4435.42 -12.8208 -71.3845 -7.03315 -4033.42 ENERGY: 3008 2597.3151 3619.7928 5549.1904 9.6551 -91033.3071 2377.4685 0.0000 0.0000 0.0000 -76879.8852 0.0000 -76879.8852 -76879.8852 0.0000 -4299.2247 -4299.8870 329585.6008 -4299.2247 -4299.8870 LINE MINIMIZER BRACKET: DX 3.13581e-05 3.80115e-06 DU -0.011574 0.0017414 DUDX -71.5804 61.055 77.151 PRESSURE: 3009 -4431.15 -102.782 -70.7825 -102.782 -4432.7 -9.28825 -70.7825 -9.28825 -4033.91 GPRESSURE: 3009 -4430.87 -105.22 -69.189 -103.491 -4435.42 -12.8202 -71.3923 -7.0322 -4033.41 ENERGY: 3009 2597.3175 3619.7940 5549.1904 9.6550 -91033.3051 2377.4618 0.0000 0.0000 0.0000 -76879.8863 0.0000 -76879.8863 -76879.8863 0.0000 -4299.2524 -4299.9006 329585.6008 -4299.2524 -4299.9006 LINE MINIMIZER BRACKET: DX 2.82223e-05 3.13581e-06 DU -0.0126732 0.00109926 DUDX -71.5804 47.7588 61.055 PRESSURE: 3010 -4431.2 -102.8 -70.7929 -102.8 -4432.72 -9.28318 -70.7929 -9.28318 -4033.91 GPRESSURE: 3010 -4430.92 -105.232 -69.1984 -103.504 -4435.42 -12.8191 -71.4033 -7.03073 -4033.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010 2597.3197 3619.7951 5549.1905 9.6550 -91033.3042 2377.4557 0.0000 0.0000 0.0000 -76879.8882 0.0000 -76879.8882 -76879.8882 0.0000 -4299.2787 -4299.9144 329585.6008 -4299.2787 -4299.9144 LINE MINIMIZER BRACKET: DX 2.54e-05 2.82223e-06 DU -0.0146091 0.0019359 DUDX -71.5804 35.8273 47.7588 PRESSURE: 3011 -4431.25 -102.818 -70.8012 -102.818 -4432.73 -9.2805 -70.8012 -9.2805 -4033.92 GPRESSURE: 3011 -4430.96 -105.245 -69.2057 -103.517 -4435.41 -12.82 -71.4123 -7.03123 -4033.4 ENERGY: 3011 2597.3217 3619.7961 5549.1905 9.6550 -91033.3010 2377.4502 0.0000 0.0000 0.0000 -76879.8874 0.0000 -76879.8874 -76879.8874 0.0000 -4299.2993 -4299.9235 329585.6008 -4299.2993 -4299.9235 LINE MINIMIZER BRACKET: DX 2.54e-06 2.82223e-06 DU -0.000787052 0.0019359 DUDX 25.0925 35.8273 47.7588 PRESSURE: 3012 -4431.2 -102.8 -70.7929 -102.8 -4432.72 -9.28318 -70.7929 -9.28318 -4033.91 GPRESSURE: 3012 -4430.92 -105.232 -69.1984 -103.504 -4435.42 -12.8191 -71.4033 -7.03073 -4033.4 ENERGY: 3012 2597.3197 3619.7951 5549.1905 9.6550 -91033.3042 2377.4557 0.0000 0.0000 0.0000 -76879.8882 0.0000 -76879.8882 -76879.8882 0.0000 -4299.2787 -4299.9144 329585.6008 -4299.2787 -4299.9144 LINE MINIMIZER REDUCING GRADIENT FROM 4117.51 TO 4.11751 PRESSURE: 3013 -4433.81 -103.257 -69.0111 -103.257 -4431.77 -9.64466 -69.0111 -9.64466 -4035.22 GPRESSURE: 3013 -4432 -105.626 -68.2101 -104.093 -4433.92 -12.8122 -70.5147 -7.27576 -4032.93 ENERGY: 3013 2597.3755 3620.1604 5549.1821 9.6248 -91035.6223 2378.1784 0.0000 0.0000 0.0000 -76881.1010 0.0000 -76881.1010 -76881.1010 0.0000 -4300.2665 -4299.6157 329585.6008 -4300.2665 -4299.6157 PRESSURE: 3014 -4436.68 -103.718 -67.2721 -103.718 -4431.06 -9.91286 -67.2721 -9.91286 -4036.73 GPRESSURE: 3014 -4433.07 -106.031 -67.2653 -104.686 -4432.41 -12.7287 -69.6615 -7.43858 -4032.4 ENERGY: 3014 2597.7431 3620.6379 5549.1800 9.6031 -91037.9224 2378.9383 0.0000 0.0000 0.0000 -76881.8199 0.0000 -76881.8199 -76881.8199 0.0000 -4301.4921 -4299.2931 329585.6008 -4301.4921 -4299.2931 PRESSURE: 3015 -4443.4 -104.671 -63.7079 -104.671 -4430.52 -10.4954 -63.7079 -10.4954 -4040.66 GPRESSURE: 3015 -4435.38 -106.887 -65.2858 -105.911 -4429.46 -12.6546 -67.8813 -7.85188 -4031.49 ENERGY: 3015 2599.4141 3621.9291 5549.1945 9.5852 -91042.6443 2380.5738 0.0000 0.0000 0.0000 -76881.9475 0.0000 -76881.9475 -76881.9475 0.0000 -4304.8598 -4298.7777 329585.6008 -4304.8598 -4298.7777 PRESSURE: 3016 -4460.39 -106.468 -56.6848 -106.468 -4432.41 -11.6382 -56.6848 -11.6382 -4051.98 GPRESSURE: 3016 -4440.37 -108.569 -61.4156 -108.276 -4423.4 -12.6585 -64.4313 -8.83035 -4029.99 ENERGY: 3016 2606.5065 3625.8567 5549.2985 9.6527 -91052.3151 2384.3397 0.0000 0.0000 0.0000 -76876.6611 0.0000 -76876.6611 -76876.6611 0.0000 -4314.9267 -4297.9217 329585.6008 -4314.9267 -4297.9217 LINE MINIMIZER BRACKET: DX 0.000714421 0.00142884 DU -0.127643 5.28641 DUDX -1514.68 1101.11 6384.29 PRESSURE: 3017 -4440.41 -104.28 -65.2191 -104.28 -4430.63 -10.2583 -65.2191 -10.2583 -4038.83 GPRESSURE: 3017 -4434.42 -106.536 -66.1145 -105.402 -4430.73 -12.6948 -68.6244 -7.67948 -4031.87 ENERGY: 3017 2598.5422 3621.3187 5549.1852 9.5888 -91040.6156 2379.8510 0.0000 0.0000 0.0000 -76882.1297 0.0000 -76882.1297 -76882.1297 0.0000 -4303.2881 -4299.0065 329585.6008 -4303.2881 -4299.0065 LINE MINIMIZER BRACKET: DX 0.00040708 0.000307341 DU -0.309833 0.18219 DUDX -1514.68 -26.1622 1101.11 PRESSURE: 3018 -4440.72 -104.309 -65.0655 -104.309 -4430.64 -10.277 -65.0655 -10.277 -4039.01 GPRESSURE: 3018 -4434.53 -106.562 -66.0304 -105.443 -4430.64 -12.6843 -68.5473 -7.69022 -4031.84 ENERGY: 3018 2598.6190 3621.3760 5549.1859 9.5881 -91040.8345 2379.9220 0.0000 0.0000 0.0000 -76882.1435 0.0000 -76882.1435 -76882.1435 0.0000 -4303.4555 -4299.0021 329585.6008 -4303.4555 -4299.0021 LINE MINIMIZER BRACKET: DX 3.07341e-05 0.000276607 DU -0.0137332 0.195923 DUDX -26.1622 86.4003 1101.11 PRESSURE: 3019 -4440.69 -104.307 -65.0791 -104.307 -4430.65 -10.2757 -65.0791 -10.2757 -4039 GPRESSURE: 3019 -4434.53 -106.56 -66.037 -105.44 -4430.66 -12.6857 -68.553 -7.68959 -4031.85 ENERGY: 3019 2598.6112 3621.3702 5549.1858 9.5882 -91040.8195 2379.9148 0.0000 0.0000 0.0000 -76882.1492 0.0000 -76882.1492 -76882.1492 0.0000 -4303.4468 -4299.0105 329585.6008 -4303.4468 -4299.0105 LINE MINIMIZER BRACKET: DX 2.76607e-05 3.07341e-06 DU -0.0194443 0.00571107 DUDX -26.1622 75.1424 86.4003 PRESSURE: 3020 -4440.66 -104.305 -65.0921 -104.305 -4430.65 -10.2733 -65.0921 -10.2733 -4038.98 GPRESSURE: 3020 -4434.51 -106.559 -66.0437 -105.437 -4430.67 -12.686 -68.5591 -7.68773 -4031.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3020 2598.6042 3621.3650 5549.1858 9.5882 -91040.7987 2379.9084 0.0000 0.0000 0.0000 -76882.1469 0.0000 -76882.1469 -76882.1469 0.0000 -4303.4304 -4299.0097 329585.6008 -4303.4304 -4299.0097 LINE MINIMIZER BRACKET: DX 2.76607e-06 3.07341e-06 DU -0.00224524 0.00571107 DUDX 65.0083 75.1424 86.4003 PRESSURE: 3021 -4440.69 -104.307 -65.0791 -104.307 -4430.65 -10.2757 -65.0791 -10.2757 -4039 GPRESSURE: 3021 -4434.53 -106.56 -66.037 -105.44 -4430.66 -12.6857 -68.553 -7.68959 -4031.85 ENERGY: 3021 2598.6112 3621.3702 5549.1858 9.5882 -91040.8195 2379.9148 0.0000 0.0000 0.0000 -76882.1492 0.0000 -76882.1492 -76882.1492 0.0000 -4303.4468 -4299.0105 329585.6008 -4303.4468 -4299.0105 LINE MINIMIZER REDUCING GRADIENT FROM 3966.44 TO 3.96644 PRESSURE: 3022 -4436.84 -104.216 -67.149 -104.216 -4432.12 -9.66836 -67.149 -9.66836 -4039.94 GPRESSURE: 3022 -4428.56 -105.13 -67.8824 -104.84 -4426.92 -12.657 -70.8148 -8.45124 -4031.33 ENERGY: 3022 2599.7369 3622.2201 5549.1393 9.5459 -91046.2743 2381.5914 0.0000 0.0000 0.0000 -76884.0406 0.0000 -76884.0406 -76884.0406 0.0000 -4302.9678 -4295.6038 329585.6008 -4302.9678 -4295.6038 PRESSURE: 3023 -4434.37 -104.103 -69.2831 -104.103 -4434.49 -9.05353 -69.2831 -9.05353 -4041.83 GPRESSURE: 3023 -4422.96 -103.7 -69.8033 -104.225 -4423.05 -12.6932 -73.1585 -9.26849 -4030.75 ENERGY: 3023 2602.1671 3623.4718 5549.1149 9.5276 -91051.7891 2383.4223 0.0000 0.0000 0.0000 -76884.0855 0.0000 -76884.0855 -76884.0855 0.0000 -4303.5600 -4292.2534 329585.6008 -4303.5600 -4292.2534 PRESSURE: 3024 -4432.53 -103.949 -73.5371 -103.949 -4442.24 -7.69485 -73.5371 -7.69485 -4048.79 GPRESSURE: 3024 -4411.81 -100.96 -73.6764 -103.093 -4415.32 -12.8558 -77.9027 -10.9596 -4029.72 ENERGY: 3024 2610.9522 3627.1791 5549.1323 9.5630 -91062.9365 2387.5789 0.0000 0.0000 0.0000 -76878.5309 0.0000 -76878.5309 -76878.5309 0.0000 -4307.8567 -4285.6164 329585.6008 -4307.8567 -4285.6164 LINE MINIMIZER BRACKET: DX 0.000712767 0.00142553 DU -0.0448994 5.55458 DUDX -1358.8 1261.13 6550.83 PRESSURE: 3025 -4435.44 -104.125 -68.2578 -104.125 -4433.23 -9.35274 -68.2578 -9.35274 -4040.82 GPRESSURE: 3025 -4425.64 -104.344 -68.8774 -104.486 -4424.89 -12.6735 -72.0305 -8.8757 -4031.04 ENERGY: 3025 2600.8470 3622.8256 5549.1237 9.5333 -91049.1695 2382.5307 0.0000 0.0000 0.0000 -76884.3091 0.0000 -76884.3091 -76884.3091 0.0000 -4303.1614 -4293.8579 329585.6008 -4303.1614 -4293.8579 LINE MINIMIZER BRACKET: DX 0.000373338 0.000339429 DU -0.268521 0.223621 DUDX -1358.8 11.733 1261.13 PRESSURE: 3026 -4435.54 -104.132 -68.1506 -104.132 -4433.08 -9.37603 -68.1506 -9.37603 -4040.71 GPRESSURE: 3026 -4425.91 -104.419 -68.7804 -104.52 -4425.07 -12.6629 -71.9126 -8.8249 -4031.07 ENERGY: 3026 2600.7199 3622.7601 5549.1250 9.5343 -91048.8650 2382.4348 0.0000 0.0000 0.0000 -76884.2908 0.0000 -76884.2908 -76884.2908 0.0000 -4303.1120 -4294.0156 329585.6008 -4303.1120 -4294.0156 LINE MINIMIZER BRACKET: DX 3.73338e-05 0.000339429 DU -0.0182924 0.223621 DUDX -125.372 11.733 1261.13 PRESSURE: 3027 -4435.45 -104.126 -68.2514 -104.126 -4433.22 -9.35295 -68.2514 -9.35295 -4040.81 GPRESSURE: 3027 -4425.67 -104.352 -68.8718 -104.49 -4424.91 -12.6703 -72.0234 -8.86868 -4031.05 ENERGY: 3027 2600.8341 3622.8190 5549.1239 9.5334 -91049.1412 2382.5211 0.0000 0.0000 0.0000 -76884.3096 0.0000 -76884.3096 -76884.3096 0.0000 -4303.1588 -4293.8764 329585.6008 -4303.1588 -4293.8764 LINE MINIMIZER BRACKET: DX 3.36004e-05 3.73338e-06 DU -0.018813 0.000520548 DUDX -125.372 -1.95029 11.733 LINE MINIMIZER REDUCING GRADIENT FROM 4073.28 TO 4.07328 PRESSURE: 3028 -4431.95 -102.981 -68.4195 -102.981 -4431.61 -5.70351 -68.4195 -5.70351 -4036.74 GPRESSURE: 3028 -4426.93 -102.966 -67.4889 -103.686 -4425.46 -9.17347 -70.6962 -6.40951 -4030.06 ENERGY: 3028 2599.7879 3623.3827 5549.0434 9.5204 -91052.5357 2384.5216 0.0000 0.0000 0.0000 -76886.2798 0.0000 -76886.2798 -76886.2798 0.0000 -4300.1002 -4294.1516 329585.6008 -4300.1002 -4294.1516 PRESSURE: 3029 -4429.61 -101.754 -68.5825 -101.754 -4430.98 -1.99204 -68.5825 -1.99204 -4033.63 GPRESSURE: 3029 -4428.34 -101.516 -66.1119 -102.816 -4425.99 -5.68717 -69.3919 -3.95143 -4029.01 ENERGY: 3029 2599.9885 3624.3424 5548.9855 9.5375 -91055.9520 2386.6736 0.0000 0.0000 0.0000 -76886.4245 0.0000 -76886.4245 -76886.4245 0.0000 -4298.0754 -4294.4471 329585.6008 -4298.0754 -4294.4471 PRESSURE: 3030 -4428.23 -99.1908 -68.722 -99.1908 -4432.39 5.45911 -68.722 5.45911 -4030.7 GPRESSURE: 3030 -4431.33 -98.606 -63.2043 -101.014 -4426.71 1.08703 -66.646 0.775728 -4027.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3030 2604.1389 3627.4514 5548.9378 9.6614 -91062.8525 2391.4590 0.0000 0.0000 0.0000 -76881.2040 0.0000 -76881.2040 -76881.2040 0.0000 -4297.1064 -4295.0710 329585.6008 -4297.1064 -4295.0710 LINE MINIMIZER BRACKET: DX 0.000698994 0.00139799 DU -0.144787 5.22057 DUDX -1494.35 1096.55 6322.54 PRESSURE: 3031 -4430.4 -102.306 -68.5367 -102.306 -4431.05 -3.57004 -68.5367 -3.57004 -4034.73 GPRESSURE: 3031 -4427.67 -102.158 -66.7117 -103.217 -4425.7 -7.16133 -69.9583 -4.99565 -4029.37 ENERGY: 3031 2599.7521 3623.8905 5549.0071 9.5267 -91054.4496 2385.7497 0.0000 0.0000 0.0000 -76886.5236 0.0000 -76886.5236 -76886.5236 0.0000 -4298.7274 -4294.2455 329585.6008 -4298.7274 -4294.2455 LINE MINIMIZER BRACKET: DX 0.000405027 0.000293967 DU -0.243827 0.09904 DUDX -1494.35 5.18265 1096.55 PRESSURE: 3032 -4430.53 -102.388 -68.5284 -102.388 -4431.1 -3.78187 -68.5284 -3.78187 -4034.92 GPRESSURE: 3032 -4427.59 -102.253 -66.7922 -103.278 -4425.68 -7.35987 -70.0359 -5.1357 -4029.44 ENERGY: 3032 2599.7368 3623.8338 5549.0104 9.5256 -91054.2607 2385.6245 0.0000 0.0000 0.0000 -76886.5296 0.0000 -76886.5296 -76886.5296 0.0000 -4298.8523 -4294.2393 329585.6008 -4298.8523 -4294.2393 LINE MINIMIZER BRACKET: DX 0.000364524 4.05027e-05 DU -0.249822 0.00599547 DUDX -1494.35 -144.915 5.18265 PRESSURE: 3033 -4430.49 -102.372 -68.5254 -102.372 -4431.1 -3.72506 -68.5254 -3.72506 -4034.87 GPRESSURE: 3033 -4427.61 -102.232 -66.767 -103.267 -4425.69 -7.30654 -70.0114 -5.09683 -4029.43 ENERGY: 3033 2599.7402 3623.8477 5549.0096 9.5258 -91054.3076 2385.6554 0.0000 0.0000 0.0000 -76886.5289 0.0000 -76886.5289 -76886.5289 0.0000 -4298.8214 -4294.2411 329585.6008 -4298.8214 -4294.2411 LINE MINIMIZER BRACKET: DX 0.000364524 1.00181e-05 DU -0.249822 0.00067923 DUDX -1494.35 -144.915 -107.8 PRESSURE: 3034 -4430.53 -102.388 -68.5284 -102.388 -4431.1 -3.78187 -68.5284 -3.78187 -4034.92 GPRESSURE: 3034 -4427.59 -102.253 -66.7922 -103.278 -4425.68 -7.35987 -70.0359 -5.1357 -4029.44 ENERGY: 3034 2599.7368 3623.8338 5549.0104 9.5256 -91054.2607 2385.6245 0.0000 0.0000 0.0000 -76886.5296 0.0000 -76886.5296 -76886.5296 0.0000 -4298.8523 -4294.2393 329585.6008 -4298.8523 -4294.2393 LINE MINIMIZER REDUCING GRADIENT FROM 4258.25 TO 4.25825 PRESSURE: 3035 -4419.8 -101.515 -70.0334 -101.515 -4421.65 -6.73244 -70.0334 -6.73244 -4026.68 GPRESSURE: 3035 -4422.94 -102.03 -67.4151 -103.356 -4423.65 -9.29572 -70.5311 -8.23215 -4025.53 ENERGY: 3035 2597.6899 3624.0987 5548.8751 9.5361 -91056.2124 2387.4890 0.0000 0.0000 0.0000 -76888.5236 0.0000 -76888.5236 -76888.5236 0.0000 -4289.3765 -4290.7088 329585.6008 -4289.3765 -4290.7088 PRESSURE: 3036 -4410.11 -100.739 -71.5451 -100.739 -4413.13 -9.66834 -71.5451 -9.66834 -4019.39 GPRESSURE: 3036 -4418.25 -101.942 -68.0574 -103.543 -4421.53 -11.2976 -71.0569 -11.3901 -4021.52 ENERGY: 3036 2596.9806 3624.7793 5548.7622 9.5755 -91058.1015 2389.5056 0.0000 0.0000 0.0000 -76888.4983 0.0000 -76888.4983 -76888.4983 0.0000 -4280.8733 -4287.1014 329585.6008 -4280.8733 -4287.1014 LINE MINIMIZER BRACKET: DX 0.000685183 0.000685183 DU -1.99397 0.0252689 DUDX -4258.25 -1458.41 1349.75 PRESSURE: 3037 -4414.82 -101.13 -70.7559 -101.13 -4417.34 -8.15105 -70.7559 -8.15105 -4022.96 GPRESSURE: 3037 -4420.53 -101.981 -67.7115 -103.438 -4422.59 -10.2505 -70.7691 -9.75217 -4023.54 ENERGY: 3037 2597.1768 3624.3787 5548.8173 9.5517 -91057.0798 2388.4531 0.0000 0.0000 0.0000 -76888.7022 0.0000 -76888.7022 -76888.7022 0.0000 -4285.0361 -4288.8860 329585.6008 -4285.0361 -4288.8860 LINE MINIMIZER BRACKET: DX 0.000334142 0.000351041 DU -0.178606 0.203875 DUDX -1458.41 -90.3689 1349.75 PRESSURE: 3038 -4414.33 -101.09 -70.8509 -101.09 -4416.89 -8.29843 -70.8509 -8.29843 -4022.59 GPRESSURE: 3038 -4420.3 -101.976 -67.7634 -103.446 -4422.47 -10.3499 -70.8141 -9.91049 -4023.34 ENERGY: 3038 2597.1414 3624.4139 5548.8115 9.5537 -91057.1768 2388.5565 0.0000 0.0000 0.0000 -76888.6998 0.0000 -76888.6998 -76888.6998 0.0000 -4284.6015 -4288.7013 329585.6008 -4284.6015 -4288.7013 LINE MINIMIZER BRACKET: DX 0.000334142 3.51041e-05 DU -0.178606 0.0023298 DUDX -1458.41 -90.3689 53.5484 PRESSURE: 3039 -4414.67 -101.116 -70.7848 -101.116 -4417.2 -8.19462 -70.7848 -8.19462 -4022.85 GPRESSURE: 3039 -4420.45 -101.977 -67.7275 -103.438 -4422.55 -10.2804 -70.7837 -9.79921 -4023.48 ENERGY: 3039 2597.1662 3624.3887 5548.8156 9.5523 -91057.1042 2388.4829 0.0000 0.0000 0.0000 -76888.6985 0.0000 -76888.6985 -76888.6985 0.0000 -4284.9063 -4288.8285 329585.6008 -4284.9063 -4288.8285 LINE MINIMIZER BRACKET: DX 0.000334142 1.01199e-05 DU -0.178606 0.00368991 DUDX -1458.41 -90.3689 -48.8799 PRESSURE: 3040 -4414.82 -101.13 -70.7559 -101.13 -4417.34 -8.15105 -70.7559 -8.15105 -4022.96 GPRESSURE: 3040 -4420.53 -101.981 -67.7115 -103.438 -4422.59 -10.2505 -70.7691 -9.75217 -4023.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3040 2597.1768 3624.3787 5548.8173 9.5517 -91057.0798 2388.4531 0.0000 0.0000 0.0000 -76888.7022 0.0000 -76888.7022 -76888.7022 0.0000 -4285.0361 -4288.8860 329585.6008 -4285.0361 -4288.8860 LINE MINIMIZER REDUCING GRADIENT FROM 3759.28 TO 3.75928 PRESSURE: 3041 -4413.55 -101.684 -69.9101 -101.684 -4416.57 -8.2465 -69.9101 -8.2465 -4021.07 GPRESSURE: 3041 -4419.24 -102.79 -67.6828 -104.155 -4422.61 -9.87411 -70.2925 -9.45816 -4023.37 ENERGY: 3041 2597.1531 3624.2328 5548.7427 9.5580 -91059.0292 2389.4813 0.0000 0.0000 0.0000 -76889.8614 0.0000 -76889.8614 -76889.8614 0.0000 -4283.7323 -4288.4108 329585.6008 -4283.7323 -4288.4108 PRESSURE: 3042 -4412.51 -102.195 -69.0014 -102.195 -4416.1 -8.30648 -69.0014 -8.30648 -4019.53 GPRESSURE: 3042 -4417.94 -103.561 -67.5933 -104.827 -4422.7 -9.47487 -69.7596 -9.13677 -4023.31 ENERGY: 3042 2597.3706 3624.1779 5548.6729 9.5703 -91061.0256 2390.5426 0.0000 0.0000 0.0000 -76890.6913 0.0000 -76890.6913 -76890.6913 0.0000 -4282.7124 -4287.9840 329585.6008 -4282.7124 -4287.9840 PRESSURE: 3043 -4411.03 -103.161 -67.1696 -103.161 -4415.68 -8.42983 -67.1696 -8.42983 -4017.03 GPRESSURE: 3043 -4415.22 -105.064 -67.419 -106.129 -4422.72 -8.70228 -68.7018 -8.53073 -4023.08 ENERGY: 3043 2598.5291 3624.3412 5548.5482 9.6128 -91064.9255 2392.7661 0.0000 0.0000 0.0000 -76891.1281 0.0000 -76891.1281 -76891.1281 0.0000 -4281.2478 -4287.0080 329585.6008 -4281.2478 -4287.0080 PRESSURE: 3044 -4411.18 -105.204 -63.3621 -105.204 -4417.47 -8.5235 -63.3621 -8.5235 -4014.85 GPRESSURE: 3044 -4409.97 -108.221 -66.9756 -108.865 -4422.62 -7.13726 -66.5034 -7.27786 -4022.67 ENERGY: 3044 2603.7422 3625.7616 5548.3570 9.7695 -91072.8247 2397.6259 0.0000 0.0000 0.0000 -76887.5687 0.0000 -76887.5687 -76887.5687 0.0000 -4281.1670 -4285.0866 329585.6008 -4281.1670 -4285.0866 LINE MINIMIZER BRACKET: DX 0.000713132 0.00142626 DU -0.436739 3.55942 DUDX -1688.83 385.57 4552.8 PRESSURE: 3045 -4411.24 -102.945 -67.5301 -102.945 -4415.69 -8.40271 -67.5301 -8.40271 -4017.48 GPRESSURE: 3045 -4415.75 -104.742 -67.4571 -105.847 -4422.71 -8.84586 -68.9107 -8.64142 -4023.16 ENERGY: 3045 2598.2301 3624.2813 5548.5707 9.6028 -91064.1805 2392.3260 0.0000 0.0000 0.0000 -76891.1696 0.0000 -76891.1696 -76891.1696 0.0000 -4281.4695 -4287.2093 329585.6008 -4281.4695 -4287.2093 LINE MINIMIZER BRACKET: DX 0.000575375 0.000137758 DU -0.47829 0.0415516 DUDX -1688.83 -15.4805 385.57 PRESSURE: 3046 -4411.22 -102.96 -67.4849 -102.96 -4415.71 -8.40353 -67.4849 -8.40353 -4017.43 GPRESSURE: 3046 -4415.7 -104.768 -67.4452 -105.868 -4422.74 -8.82977 -68.8808 -8.62835 -4023.15 ENERGY: 3046 2598.2584 3624.2867 5548.5684 9.6037 -91064.2601 2392.3698 0.0000 0.0000 0.0000 -76891.1731 0.0000 -76891.1731 -76891.1731 0.0000 -4281.4517 -4287.1952 329585.6008 -4281.4517 -4287.1952 LINE MINIMIZER BRACKET: DX 1.37758e-05 0.000123982 DU -0.0034354 0.044987 DUDX -15.4805 24.6127 385.57 PRESSURE: 3047 -4411.22 -102.958 -67.4883 -102.958 -4415.71 -8.40284 -67.4883 -8.40284 -4017.43 GPRESSURE: 3047 -4415.7 -104.765 -67.4454 -105.866 -4422.74 -8.83077 -68.8829 -8.62911 -4023.16 ENERGY: 3047 2598.2555 3624.2861 5548.5687 9.6036 -91064.2530 2392.3654 0.0000 0.0000 0.0000 -76891.1736 0.0000 -76891.1736 -76891.1736 0.0000 -4281.4545 -4287.1977 329585.6008 -4281.4545 -4287.1977 LINE MINIMIZER BRACKET: DX 1.23982e-05 1.37758e-06 DU -0.00400905 0.000573654 DUDX -15.4805 20.603 24.6127 PRESSURE: 3048 -4411.23 -102.956 -67.492 -102.956 -4415.71 -8.4027 -67.492 -8.4027 -4017.44 GPRESSURE: 3048 -4415.71 -104.763 -67.4463 -105.864 -4422.74 -8.83215 -68.8853 -8.63019 -4023.16 ENERGY: 3048 2598.2530 3624.2856 5548.5689 9.6035 -91064.2472 2392.3615 0.0000 0.0000 0.0000 -76891.1747 0.0000 -76891.1747 -76891.1747 0.0000 -4281.4577 -4287.2007 329585.6008 -4281.4577 -4287.2007 LINE MINIMIZER BRACKET: DX 1.11584e-05 1.23982e-06 DU -0.00509211 0.00108306 DUDX -15.4805 16.9943 20.603 PRESSURE: 3049 -4411.23 -102.954 -67.4938 -102.954 -4415.71 -8.40326 -67.4938 -8.40326 -4017.44 GPRESSURE: 3049 -4415.71 -104.76 -67.4455 -105.861 -4422.74 -8.83394 -68.8858 -8.63196 -4023.16 ENERGY: 3049 2598.2507 3624.2852 5548.5691 9.6035 -91064.2422 2392.3579 0.0000 0.0000 0.0000 -76891.1759 0.0000 -76891.1759 -76891.1759 0.0000 -4281.4609 -4287.2035 329585.6008 -4281.4609 -4287.2035 LINE MINIMIZER BRACKET: DX 1.00425e-05 1.11584e-06 DU -0.00627714 0.00118502 DUDX -15.4805 13.7437 16.9943 PRESSURE: 3050 -4411.23 -102.952 -67.5 -102.952 -4415.71 -8.40253 -67.5 -8.40253 -4017.45 GPRESSURE: 3050 -4415.72 -104.757 -67.4493 -105.858 -4422.74 -8.83458 -68.8909 -8.63225 -4023.17 TIMING: 3050 CPU: 30.4521, 0.0097229/step Wall: 30.4521, 0.0097229/step, 0.00256577 hours remaining, 3640.230469 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 2598.2486 3624.2848 5548.5692 9.6034 -91064.2395 2392.3547 0.0000 0.0000 0.0000 -76891.1788 0.0000 -76891.1788 -76891.1788 0.0000 -4281.4657 -4287.2082 329585.6008 -4281.4657 -4287.2082 LINE MINIMIZER BRACKET: DX 9.03829e-06 1.00425e-06 DU -0.0091417 0.00286456 DUDX -15.4805 10.81 13.7437 PRESSURE: 3051 -4411.24 -102.951 -67.5024 -102.951 -4415.71 -8.39873 -67.5024 -8.39873 -4017.45 GPRESSURE: 3051 -4415.72 -104.755 -67.4496 -105.857 -4422.73 -8.83195 -68.8924 -8.62935 -4023.16 ENERGY: 3051 2598.2467 3624.2844 5548.5694 9.6033 -91064.2322 2392.3519 0.0000 0.0000 0.0000 -76891.1765 0.0000 -76891.1765 -76891.1765 0.0000 -4281.4645 -4287.2067 329585.6008 -4281.4645 -4287.2067 LINE MINIMIZER BRACKET: DX 9.03829e-07 1.00425e-06 DU -0.00231664 0.00286456 DUDX 8.17147 10.81 13.7437 PRESSURE: 3052 -4411.23 -102.952 -67.4999 -102.952 -4415.71 -8.40253 -67.4999 -8.40253 -4017.45 GPRESSURE: 3052 -4415.72 -104.757 -67.4493 -105.858 -4422.74 -8.83458 -68.8909 -8.63225 -4023.17 ENERGY: 3052 2598.2486 3624.2848 5548.5692 9.6034 -91064.2395 2392.3547 0.0000 0.0000 0.0000 -76891.1788 0.0000 -76891.1788 -76891.1788 0.0000 -4281.4657 -4287.2082 329585.6008 -4281.4657 -4287.2082 LINE MINIMIZER REDUCING GRADIENT FROM 3690.99 TO 3.69099 PRESSURE: 3053 -4417.5 -102.715 -66.0868 -102.715 -4420.68 -8.9085 -66.0868 -8.9085 -4018.71 GPRESSURE: 3053 -4417.19 -103.969 -65.1868 -105.723 -4420.98 -9.07117 -66.7143 -8.00035 -4021.63 ENERGY: 3053 2599.5595 3624.2212 5548.4502 9.6583 -91069.5634 2394.6727 0.0000 0.0000 0.0000 -76893.0015 0.0000 -76893.0015 -76893.0015 0.0000 -4285.6280 -4286.6007 329585.6008 -4285.6280 -4286.6007 PRESSURE: 3054 -4424.91 -102.444 -64.748 -102.444 -4426.53 -9.38393 -64.748 -9.38393 -4020.87 GPRESSURE: 3054 -4418.88 -103.162 -63.0111 -105.566 -4419.22 -9.32212 -64.6404 -7.39208 -4020.1 ENERGY: 3054 2601.8017 3624.4968 5548.3504 9.7350 -91074.9504 2397.1172 0.0000 0.0000 0.0000 -76893.4493 0.0000 -76893.4493 -76893.4493 0.0000 -4290.7705 -4286.0636 329585.6008 -4290.7705 -4286.0636 PRESSURE: 3055 -4442.63 -101.969 -62.053 -101.969 -4440.95 -10.2714 -62.053 -10.2714 -4027.99 GPRESSURE: 3055 -4422.32 -101.656 -58.68 -105.333 -4415.73 -9.91125 -60.5356 -6.25086 -4017.11 ENERGY: 3055 2609.0900 3626.0654 5548.2084 9.9543 -91085.8005 2402.3957 0.0000 0.0000 0.0000 -76890.0868 0.0000 -76890.0868 -76890.0868 0.0000 -4303.8575 -4285.0525 329585.6008 -4303.8575 -4285.0525 LINE MINIMIZER BRACKET: DX 0.000698252 0.0013965 DU -0.4478 3.36253 DUDX -1669.52 358.891 4441.8 PRESSURE: 3056 -4423.52 -102.484 -64.99 -102.484 -4425.47 -9.29707 -64.99 -9.29707 -4020.47 GPRESSURE: 3056 -4418.58 -103.298 -63.4019 -105.585 -4419.59 -9.27188 -65.0131 -7.49657 -4020.43 ENERGY: 3056 2601.3308 3624.4224 5548.3669 9.7196 -91074.0199 2396.6692 0.0000 0.0000 0.0000 -76893.5110 0.0000 -76893.5110 -76893.5110 0.0000 -4289.8234 -4286.2025 329585.6008 -4289.8234 -4286.2025 LINE MINIMIZER BRACKET: DX 0.000572979 0.000125272 DU -0.509492 0.0616928 DUDX -1669.52 -5.51903 358.891 PRESSURE: 3057 -4423.67 -102.48 -64.9692 -102.48 -4425.58 -9.30204 -64.9692 -9.30204 -4020.52 GPRESSURE: 3057 -4418.62 -103.285 -63.3665 -105.585 -4419.56 -9.2732 -64.9793 -7.48302 -4020.4 ENERGY: 3057 2601.3766 3624.4293 5548.3652 9.7212 -91074.1180 2396.7138 0.0000 0.0000 0.0000 -76893.5119 0.0000 -76893.5119 -76893.5119 0.0000 -4289.9226 -4286.1940 329585.6008 -4289.9226 -4286.1940 LINE MINIMIZER BRACKET: DX 1.25272e-05 0.000112745 DU -0.000958411 0.0626513 DUDX -5.51903 30.8804 358.891 PRESSURE: 3058 -4423.65 -102.482 -64.971 -102.482 -4425.57 -9.3013 -64.971 -9.3013 -4020.51 GPRESSURE: 3058 -4418.61 -103.288 -63.3703 -105.586 -4419.57 -9.27291 -64.9831 -7.48499 -4020.4 ENERGY: 3058 2601.3700 3624.4283 5548.3655 9.7209 -91074.1039 2396.7074 0.0000 0.0000 0.0000 -76893.5118 0.0000 -76893.5118 -76893.5118 0.0000 -4289.9084 -4286.1953 329585.6008 -4289.9084 -4286.1953 LINE MINIMIZER BRACKET: DX 1.80118e-06 0.000112745 DU -0.000150429 0.0626513 DUDX 25.6472 30.8804 358.891 PRESSURE: 3059 -4423.67 -102.48 -64.9692 -102.48 -4425.58 -9.30204 -64.9692 -9.30204 -4020.52 GPRESSURE: 3059 -4418.62 -103.285 -63.3665 -105.585 -4419.56 -9.2732 -64.9793 -7.48302 -4020.4 ENERGY: 3059 2601.3766 3624.4293 5548.3652 9.7212 -91074.1180 2396.7138 0.0000 0.0000 0.0000 -76893.5119 0.0000 -76893.5119 -76893.5119 0.0000 -4289.9226 -4286.1940 329585.6008 -4289.9226 -4286.1940 LINE MINIMIZER REDUCING GRADIENT FROM 4214.14 TO 4.21414 PRESSURE: 3060 -4415.61 -100.63 -66.6349 -100.63 -4425.09 -11.7412 -66.6349 -11.7412 -4019.09 GPRESSURE: 3060 -4410.75 -100.971 -63.6846 -103.911 -4416.26 -11.9229 -65.716 -9.12333 -4014.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060 2601.0997 3623.7443 5548.3038 9.7468 -91077.0485 2398.8931 0.0000 0.0000 0.0000 -76895.2608 0.0000 -76895.2608 -76895.2608 0.0000 -4286.5991 -4280.5539 329585.6008 -4286.5991 -4280.5539 PRESSURE: 3061 -4408.84 -98.8199 -68.3439 -98.8199 -4425.64 -14.118 -68.3439 -14.118 -4018.81 GPRESSURE: 3061 -4403.11 -98.7114 -64.0502 -102.281 -4412.99 -14.5418 -66.5102 -10.7413 -4009.04 ENERGY: 3061 2602.1078 3623.4324 5548.2613 9.7940 -91080.0682 2401.2152 0.0000 0.0000 0.0000 -76895.2575 0.0000 -76895.2575 -76895.2575 0.0000 -4284.4302 -4275.0452 329585.6008 -4284.4302 -4275.0452 LINE MINIMIZER BRACKET: DX 0.000643875 0.000643875 DU -1.74886 0.00327833 DUDX -4214.14 -1398.27 1425.85 PRESSURE: 3062 -4412.06 -99.7204 -67.4915 -99.7204 -4425.24 -12.9528 -67.4915 -12.9528 -4018.79 GPRESSURE: 3062 -4406.9 -99.8354 -63.8722 -103.089 -4414.62 -13.2501 -66.1146 -9.95064 -4011.82 ENERGY: 3062 2601.4411 3623.5422 5548.2803 9.7677 -91078.5302 2400.0319 0.0000 0.0000 0.0000 -76895.4670 0.0000 -76895.4670 -76895.4670 0.0000 -4285.3609 -4277.7797 329585.6008 -4285.3609 -4277.7797 LINE MINIMIZER BRACKET: DX 0.000320769 0.000323105 DU -0.206255 0.209533 DUDX -1398.27 7.45385 1425.85 PRESSURE: 3063 -4412.41 -99.814 -67.4162 -99.814 -4425.2 -12.8292 -67.4162 -12.8292 -4018.81 GPRESSURE: 3063 -4407.28 -99.9527 -63.8634 -103.174 -4414.77 -13.1149 -66.0842 -9.86556 -4012.11 ENERGY: 3063 2601.3926 3623.5583 5548.2824 9.7653 -91078.3800 2399.9164 0.0000 0.0000 0.0000 -76895.4650 0.0000 -76895.4650 -76895.4650 0.0000 -4285.4706 -4278.0539 329585.6008 -4285.4706 -4278.0539 LINE MINIMIZER BRACKET: DX 3.20769e-05 0.000323105 DU -0.00205315 0.209533 DUDX -133.294 7.45385 1425.85 PRESSURE: 3064 -4412.1 -99.7229 -67.4794 -99.7229 -4425.23 -12.9415 -67.4794 -12.9415 -4018.78 GPRESSURE: 3064 -4406.94 -99.8409 -63.8665 -103.09 -4414.63 -13.2373 -66.1068 -9.94293 -4011.84 ENERGY: 3064 2601.4361 3623.5438 5548.2805 9.7674 -91078.5137 2400.0203 0.0000 0.0000 0.0000 -76895.4656 0.0000 -76895.4656 -76895.4656 0.0000 -4285.3700 -4277.8050 329585.6008 -4285.3700 -4277.8050 LINE MINIMIZER BRACKET: DX 3.20769e-06 0.000323105 DU -0.00147435 0.209533 DUDX -6.62708 7.45385 1425.85 PRESSURE: 3065 -4412.06 -99.7213 -67.4907 -99.7213 -4425.24 -12.9516 -67.4907 -12.9516 -4018.79 GPRESSURE: 3065 -4406.9 -99.8365 -63.872 -103.09 -4414.62 -13.2488 -66.1142 -9.94982 -4011.83 ENERGY: 3065 2601.4406 3623.5424 5548.2803 9.7676 -91078.5287 2400.0307 0.0000 0.0000 0.0000 -76895.4670 0.0000 -76895.4670 -76895.4670 0.0000 -4285.3619 -4277.7824 329585.6008 -4285.3619 -4277.7824 LINE MINIMIZER BRACKET: DX 3.20769e-07 0.000323105 DU -2.09734e-05 0.209533 DUDX 6.0465 7.45385 1425.85 PRESSURE: 3066 -4412.06 -99.7204 -67.4915 -99.7204 -4425.24 -12.9528 -67.4915 -12.9528 -4018.79 GPRESSURE: 3066 -4406.9 -99.8354 -63.8722 -103.089 -4414.62 -13.2501 -66.1146 -9.95064 -4011.82 ENERGY: 3066 2601.4411 3623.5422 5548.2803 9.7677 -91078.5302 2400.0319 0.0000 0.0000 0.0000 -76895.4670 0.0000 -76895.4670 -76895.4670 0.0000 -4285.3609 -4277.7797 329585.6008 -4285.3609 -4277.7797 LINE MINIMIZER REDUCING GRADIENT FROM 4069.53 TO 4.06953 PRESSURE: 3067 -4411.51 -101.817 -66.3443 -101.817 -4422.45 -12.1911 -66.3443 -12.1911 -4016.08 GPRESSURE: 3067 -4408.75 -101.788 -63.3637 -104.947 -4414.46 -12.7244 -65.3675 -9.28701 -4010.7 ENERGY: 3067 2600.5827 3622.9329 5548.2746 9.7512 -91079.2147 2401.0920 0.0000 0.0000 0.0000 -76896.5813 0.0000 -76896.5813 -76896.5813 0.0000 -4283.3457 -4277.9718 329585.6008 -4283.3457 -4277.9718 PRESSURE: 3068 -4411.26 -103.952 -65.2072 -103.952 -4419.97 -11.456 -65.2072 -11.456 -4013.6 GPRESSURE: 3068 -4410.66 -103.783 -62.8675 -106.847 -4414.37 -12.2325 -64.6343 -8.65246 -4009.56 ENERGY: 3068 2599.9947 3622.4188 5548.2751 9.7445 -91079.9229 2402.1862 0.0000 0.0000 0.0000 -76897.3037 0.0000 -76897.3037 -76897.3037 0.0000 -4281.6082 -4278.1974 329585.6008 -4281.6082 -4278.1974 PRESSURE: 3069 -4411.59 -108.194 -62.8855 -108.194 -4415.68 -10.0287 -62.8855 -10.0287 -4009.52 GPRESSURE: 3069 -4414.56 -107.758 -61.8396 -110.626 -4414.13 -11.3169 -63.1327 -7.45674 -4007.44 ENERGY: 3069 2599.6298 3621.6765 5548.2945 9.7602 -91081.3839 2404.4783 0.0000 0.0000 0.0000 -76897.5444 0.0000 -76897.5444 -76897.5444 0.0000 -4278.9330 -4278.7102 329585.6008 -4278.9330 -4278.7102 PRESSURE: 3070 -4415.47 -116.817 -58.1037 -116.817 -4409.67 -7.03036 -58.1037 -7.03036 -4004.36 GPRESSURE: 3070 -4422.51 -115.897 -59.6736 -118.365 -4413.36 -9.41805 -60.0483 -5.01597 -4003.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070 2602.1484 3621.3376 5548.4070 9.9075 -91084.2523 2409.4918 0.0000 0.0000 0.0000 -76892.9599 0.0000 -76892.9599 -76892.9599 0.0000 -4276.5002 -4279.7069 329585.6008 -4276.5002 -4279.7069 LINE MINIMIZER BRACKET: DX 0.000651415 0.00130283 DU -0.240719 4.58451 DUDX -1552.79 970.09 6041.82 PRESSURE: 3071 -4411.32 -106.63 -63.6947 -106.63 -4417.11 -10.5531 -63.6947 -10.5531 -4010.88 GPRESSURE: 3071 -4413.12 -106.288 -62.18 -109.227 -4414.2 -11.6527 -63.6438 -7.89231 -4008.21 ENERGY: 3071 2599.6370 3621.9012 5548.2847 9.7500 -91080.8432 2403.6322 0.0000 0.0000 0.0000 -76897.6380 0.0000 -76897.6380 -76897.6380 0.0000 -4279.7728 -4278.5093 329585.6008 -4279.7728 -4278.5093 LINE MINIMIZER BRACKET: DX 0.000415553 0.000235862 DU -0.334365 0.0936466 DUDX -1552.79 55.6903 970.09 PRESSURE: 3072 -4411.3 -106.363 -63.8262 -106.363 -4417.37 -10.6509 -63.8262 -10.6509 -4011.14 GPRESSURE: 3072 -4412.88 -106.038 -62.2298 -108.991 -4414.21 -11.7171 -63.7227 -7.9765 -4008.35 ENERGY: 3072 2599.6530 3621.9460 5548.2833 9.7488 -91080.7535 2403.4851 0.0000 0.0000 0.0000 -76897.6374 0.0000 -76897.6374 -76897.6374 0.0000 -4279.9408 -4278.4812 329585.6008 -4279.9408 -4278.4812 LINE MINIMIZER BRACKET: DX 4.15553e-05 0.000235862 DU -0.000658872 0.0936466 DUDX -105.33 55.6903 970.09 PRESSURE: 3073 -4411.31 -106.527 -63.742 -106.527 -4417.22 -10.5881 -63.742 -10.5881 -4010.98 GPRESSURE: 3073 -4413.02 -106.191 -62.1962 -109.136 -4414.21 -11.6752 -63.6705 -7.92214 -4008.26 ENERGY: 3073 2599.6427 3621.9185 5548.2841 9.7495 -91080.8062 2403.5749 0.0000 0.0000 0.0000 -76897.6365 0.0000 -76897.6365 -76897.6365 0.0000 -4279.8354 -4278.4960 329585.6008 -4279.8354 -4278.4960 LINE MINIMIZER BRACKET: DX 1.61731e-05 0.000235862 DU -0.00149601 0.0936466 DUDX -6.94536 55.6903 970.09 PRESSURE: 3074 -4411.33 -106.612 -63.7009 -106.612 -4417.13 -10.5598 -63.7009 -10.5598 -4010.91 GPRESSURE: 3074 -4413.11 -106.272 -62.18 -109.212 -4414.21 -11.6572 -63.6462 -7.89822 -4008.22 ENERGY: 3074 2599.6380 3621.9044 5548.2846 9.7499 -91080.8410 2403.6215 0.0000 0.0000 0.0000 -76897.6426 0.0000 -76897.6426 -76897.6426 0.0000 -4279.7902 -4278.5126 329585.6008 -4279.7902 -4278.5126 LINE MINIMIZER BRACKET: DX 1.31342e-05 3.03895e-06 DU -0.00604699 0.00455098 DUDX -6.94536 43.9297 55.6903 PRESSURE: 3075 -4411.32 -106.606 -63.7081 -106.606 -4417.14 -10.5617 -63.7081 -10.5617 -4010.92 GPRESSURE: 3075 -4413.1 -106.265 -62.1846 -109.206 -4414.21 -11.6582 -63.6517 -7.89969 -4008.22 ENERGY: 3075 2599.6385 3621.9058 5548.2845 9.7499 -91080.8361 2403.6168 0.0000 0.0000 0.0000 -76897.6406 0.0000 -76897.6406 -76897.6406 0.0000 -4279.7930 -4278.5092 329585.6008 -4279.7930 -4278.5092 LINE MINIMIZER BRACKET: DX 1.31342e-06 3.03895e-06 DU -0.00198029 0.00455098 DUDX 38.8357 43.9297 55.6903 PRESSURE: 3076 -4411.33 -106.612 -63.7009 -106.612 -4417.13 -10.5598 -63.7009 -10.5598 -4010.91 GPRESSURE: 3076 -4413.11 -106.272 -62.18 -109.212 -4414.21 -11.6572 -63.6462 -7.89821 -4008.22 ENERGY: 3076 2599.6380 3621.9044 5548.2846 9.7499 -91080.8410 2403.6215 0.0000 0.0000 0.0000 -76897.6426 0.0000 -76897.6426 -76897.6426 0.0000 -4279.7902 -4278.5126 329585.6008 -4279.7902 -4278.5126 LINE MINIMIZER REDUCING GRADIENT FROM 3771.1 TO 3.7711 PRESSURE: 3077 -4408.19 -104.526 -63.1401 -104.526 -4416.58 -8.65626 -63.1401 -8.65626 -4009.22 GPRESSURE: 3077 -4408.62 -103.134 -62.915 -106.115 -4415.37 -10.0911 -63.9348 -6.22106 -4009.57 ENERGY: 3077 2599.7540 3621.3728 5548.2409 9.7375 -91084.2210 2405.7166 0.0000 0.0000 0.0000 -76899.3992 0.0000 -76899.3992 -76899.3992 0.0000 -4277.9985 -4277.8532 329585.6008 -4277.9985 -4277.8532 PRESSURE: 3078 -4405.98 -102.507 -62.4974 -102.507 -4416.81 -6.68737 -62.4974 -6.68737 -4008.45 GPRESSURE: 3078 -4404.13 -100.064 -63.5785 -103.086 -4416.43 -8.49048 -64.159 -4.51392 -4010.91 ENERGY: 3078 2600.9377 3621.1561 5548.2155 9.7542 -91087.5612 2407.9447 0.0000 0.0000 0.0000 -76899.5530 0.0000 -76899.5530 -76899.5530 0.0000 -4277.0786 -4277.1545 329585.6008 -4277.0786 -4277.1545 PRESSURE: 3079 -4404.61 -98.2913 -60.9927 -98.2913 -4420.07 -2.85661 -60.9927 -2.85661 -4009.92 GPRESSURE: 3079 -4395.36 -93.7568 -64.7283 -96.8463 -4418.75 -5.47863 -64.4494 -1.31191 -4013.86 ENERGY: 3079 2606.5135 3621.6679 5548.2194 9.8747 -91094.4297 2412.8148 0.0000 0.0000 0.0000 -76895.3393 0.0000 -76895.3393 -76895.3393 0.0000 -4278.2002 -4275.9897 329585.6008 -4278.2002 -4275.9897 LINE MINIMIZER BRACKET: DX 0.000664217 0.00132843 DU -0.153859 4.21374 DUDX -1453.25 871.474 5546.75 PRESSURE: 3080 -4406.68 -103.29 -62.7501 -103.29 -4416.59 -7.49566 -62.7501 -7.49566 -4008.6 GPRESSURE: 3080 -4405.84 -101.263 -63.3136 -104.268 -4415.99 -9.14839 -64.0677 -5.21523 -4010.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3080 2600.3425 3621.2041 5548.2234 9.7441 -91086.2068 2407.0485 0.0000 0.0000 0.0000 -76899.6442 0.0000 -76899.6442 -76899.6442 0.0000 -4277.2914 -4277.3887 329585.6008 -4277.2914 -4277.3887 LINE MINIMIZER BRACKET: DX 0.000401847 0.00026237 DU -0.245073 0.0912145 DUDX -1453.25 -47.5917 871.474 PRESSURE: 3081 -4406.6 -103.208 -62.7234 -103.208 -4416.62 -7.40211 -62.7234 -7.40211 -4008.58 GPRESSURE: 3081 -4405.66 -101.14 -63.3389 -104.147 -4416.04 -9.07035 -64.0748 -5.13251 -4010.4 ENERGY: 3081 2600.3945 3621.1971 5548.2225 9.7449 -91086.3443 2407.1372 0.0000 0.0000 0.0000 -76899.6482 0.0000 -76899.6482 -76899.6482 0.0000 -4277.2660 -4277.3675 329585.6008 -4277.2660 -4277.3675 LINE MINIMIZER BRACKET: DX 2.6237e-05 0.000236133 DU -0.00391638 0.0951309 DUDX -47.5917 44.2637 871.474 PRESSURE: 3082 -4406.6 -103.22 -62.7223 -103.22 -4416.61 -7.41399 -62.7223 -7.41399 -4008.58 GPRESSURE: 3082 -4405.68 -101.156 -63.3322 -104.163 -4416.03 -9.0802 -64.0698 -5.14293 -4010.39 ENERGY: 3082 2600.3885 3621.1978 5548.2226 9.7448 -91086.3266 2407.1270 0.0000 0.0000 0.0000 -76899.6459 0.0000 -76899.6459 -76899.6459 0.0000 -4277.2666 -4277.3677 329585.6008 -4277.2666 -4277.3677 LINE MINIMIZER BRACKET: DX 3.00039e-06 0.000236133 DU -0.00229033 0.0951309 DUDX 33.7631 44.2637 871.474 PRESSURE: 3083 -4406.6 -103.208 -62.7234 -103.208 -4416.62 -7.40211 -62.7234 -7.40211 -4008.58 GPRESSURE: 3083 -4405.66 -101.14 -63.3389 -104.147 -4416.04 -9.07035 -64.0748 -5.13252 -4010.4 ENERGY: 3083 2600.3945 3621.1971 5548.2225 9.7449 -91086.3442 2407.1372 0.0000 0.0000 0.0000 -76899.6481 0.0000 -76899.6481 -76899.6481 0.0000 -4277.2660 -4277.3675 329585.6008 -4277.2660 -4277.3675 LINE MINIMIZER REDUCING GRADIENT FROM 3860.17 TO 3.86017 PRESSURE: 3084 -4410.64 -104.774 -61.5916 -104.774 -4421.27 -5.81625 -61.5916 -5.81625 -4014.73 GPRESSURE: 3084 -4404.18 -102.295 -61.7664 -105.761 -4415.54 -8.08936 -63.0134 -3.23959 -4010.56 ENERGY: 3084 2601.5034 3621.8375 5548.1282 9.7063 -91091.8470 2409.1966 0.0000 0.0000 0.0000 -76901.4751 0.0000 -76901.4751 -76901.4751 0.0000 -4282.2145 -4276.7614 329585.6008 -4282.2145 -4276.7614 PRESSURE: 3085 -4415.7 -106.296 -60.4196 -106.296 -4426.88 -4.2183 -60.4196 -4.2183 -4021.87 GPRESSURE: 3085 -4402.76 -103.415 -60.173 -107.334 -4415.09 -7.13252 -61.9282 -1.37626 -4010.79 ENERGY: 3085 2603.5175 3622.7882 5548.0503 9.6878 -91097.4221 2411.3914 0.0000 0.0000 0.0000 -76901.9869 0.0000 -76901.9869 -76901.9869 0.0000 -4288.1494 -4276.2139 329585.6008 -4288.1494 -4276.2139 PRESSURE: 3086 -4428.6 -109.397 -58.1502 -109.397 -4440.63 -0.973642 -58.1502 -0.973642 -4039.02 GPRESSURE: 3086 -4399.86 -105.704 -57.0948 -110.527 -4414 -5.27686 -59.8807 2.28704 -4011.32 ENERGY: 3086 2610.2704 3625.6201 5547.9437 9.7120 -91108.6071 2416.2042 0.0000 0.0000 0.0000 -76898.8567 0.0000 -76898.8567 -76898.8567 0.0000 -4302.7497 -4275.0597 329585.6008 -4302.7497 -4275.0597 LINE MINIMIZER BRACKET: DX 0.000647098 0.0012942 DU -0.511822 3.13015 DUDX -1761.26 346.636 4595.69 PRESSURE: 3087 -4414.85 -106.08 -60.5793 -106.08 -4425.95 -4.44607 -60.5793 -4.44607 -4020.74 GPRESSURE: 3087 -4402.96 -103.258 -60.3965 -107.111 -4415.14 -7.25864 -62.0755 -1.64155 -4010.77 ENERGY: 3087 2603.1521 3622.6233 5548.0611 9.6893 -91096.5655 2411.0481 0.0000 0.0000 0.0000 -76901.9916 0.0000 -76901.9916 -76901.9916 0.0000 -4287.1787 -4276.2920 329585.6008 -4287.1787 -4276.2920 LINE MINIMIZER BRACKET: DX 0.000548509 9.85892e-05 DU -0.516532 0.00471071 DUDX -1761.26 24.7761 346.636 PRESSURE: 3088 -4414.41 -105.956 -60.6763 -105.956 -4425.46 -4.58925 -60.6763 -4.58925 -4020.12 GPRESSURE: 3088 -4403.09 -103.169 -60.5281 -106.985 -4415.19 -7.34592 -62.1655 -1.80594 -4010.76 ENERGY: 3088 2602.9580 3622.5347 5548.0673 9.6904 -91096.1001 2410.8585 0.0000 0.0000 0.0000 -76901.9913 0.0000 -76901.9913 -76901.9913 0.0000 -4286.6606 -4276.3464 329585.6008 -4286.6606 -4276.3464 LINE MINIMIZER BRACKET: DX 5.48509e-05 9.85892e-05 DU -0.000328501 0.00471071 DUDX -154.387 24.7761 346.636 PRESSURE: 3089 -4414.66 -106.025 -60.631 -106.025 -4425.75 -4.50321 -60.631 -4.50321 -4020.48 GPRESSURE: 3089 -4403 -103.218 -60.4623 -107.056 -4415.16 -7.29277 -62.1239 -1.70711 -4010.77 ENERGY: 3089 2603.0732 3622.5874 5548.0636 9.6897 -91096.3727 2410.9716 0.0000 0.0000 0.0000 -76901.9873 0.0000 -76901.9873 -76901.9873 0.0000 -4286.9631 -4276.3079 329585.6008 -4286.9631 -4276.3079 LINE MINIMIZER BRACKET: DX 2.20866e-05 9.85892e-05 DU -0.00430181 0.00471071 DUDX -47.3406 24.7761 346.636 PRESSURE: 3090 -4414.84 -106.074 -60.5832 -106.074 -4425.93 -4.44797 -60.5832 -4.44797 -4020.71 GPRESSURE: 3090 -4402.97 -103.254 -60.4018 -107.106 -4415.14 -7.25844 -62.0791 -1.64409 -4010.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3090 2603.1442 3622.6197 5548.0613 9.6894 -91096.5477 2411.0405 0.0000 0.0000 0.0000 -76901.9927 0.0000 -76901.9927 -76901.9927 0.0000 -4287.1588 -4276.2952 329585.6008 -4287.1588 -4276.2952 LINE MINIMIZER BRACKET: DX 1.98779e-05 2.20866e-06 DU -0.00539323 0.00109142 DUDX -47.3406 17.5565 24.7761 PRESSURE: 3091 -4414.82 -106.067 -60.586 -106.067 -4425.9 -4.45359 -60.586 -4.45359 -4020.69 GPRESSURE: 3091 -4402.97 -103.249 -60.4061 -107.099 -4415.14 -7.26162 -62.0817 -1.65031 -4010.77 ENERGY: 3091 2603.1371 3622.6164 5548.0616 9.6894 -91096.5285 2411.0336 0.0000 0.0000 0.0000 -76901.9905 0.0000 -76901.9905 -76901.9905 0.0000 -4287.1372 -4276.2945 329585.6008 -4287.1372 -4276.2945 LINE MINIMIZER BRACKET: DX 1.98779e-06 2.20866e-06 DU -0.00216213 0.00109142 DUDX 11.0519 17.5565 24.7761 PRESSURE: 3092 -4414.84 -106.074 -60.5832 -106.074 -4425.93 -4.44797 -60.5832 -4.44797 -4020.71 GPRESSURE: 3092 -4402.97 -103.254 -60.4018 -107.106 -4415.14 -7.25844 -62.0791 -1.64409 -4010.77 ENERGY: 3092 2603.1442 3622.6197 5548.0613 9.6894 -91096.5477 2411.0405 0.0000 0.0000 0.0000 -76901.9927 0.0000 -76901.9927 -76901.9927 0.0000 -4287.1588 -4276.2952 329585.6008 -4287.1588 -4276.2952 LINE MINIMIZER REDUCING GRADIENT FROM 3709.2 TO 3.7092 PRESSURE: 3093 -4412.93 -105.518 -62.2091 -105.518 -4415.74 -4.36417 -62.2091 -4.36417 -4017.25 GPRESSURE: 3093 -4403.69 -104.333 -61.2185 -107.52 -4405.22 -8.07677 -63.8398 -1.50589 -4005.11 ENERGY: 3093 2602.4546 3623.1933 5547.9838 9.6162 -91099.6245 2412.6577 0.0000 0.0000 0.0000 -76903.7188 0.0000 -76903.7188 -76903.7188 0.0000 -4281.9751 -4271.3393 329585.6008 -4281.9751 -4271.3393 PRESSURE: 3094 -4411.97 -105.003 -63.8991 -105.003 -4406.47 -4.15344 -63.8991 -4.15344 -4014.82 GPRESSURE: 3094 -4404.45 -105.456 -62.119 -107.976 -4395.33 -8.7965 -65.6791 -1.27207 -3999.6 ENERGY: 3094 2602.6931 3624.1026 5547.9323 9.5812 -91102.7668 2414.4046 0.0000 0.0000 0.0000 -76904.0531 0.0000 -76904.0531 -76904.0531 0.0000 -4277.7526 -4266.4585 329585.6008 -4277.7526 -4266.4585 PRESSURE: 3095 -4412.44 -104.009 -67.0476 -104.009 -4390.46 -3.76678 -67.0476 -3.76678 -4012.79 GPRESSURE: 3095 -4405.63 -107.777 -63.7178 -108.945 -4375.48 -10.3425 -69.16 -0.939281 -3988.74 ENERGY: 3095 2605.9595 3626.9275 5547.9073 9.6258 -91109.0086 2418.3021 0.0000 0.0000 0.0000 -76900.2864 0.0000 -76900.2864 -76900.2864 0.0000 -4271.8954 -4256.6162 329585.6008 -4271.8954 -4256.6162 LINE MINIMIZER BRACKET: DX 0.000654464 0.00130893 DU -0.334276 3.76664 DUDX -1521.75 672.269 5086.08 PRESSURE: 3096 -4412.14 -105.144 -63.4519 -105.144 -4409 -4.21872 -63.4519 -4.21872 -4015.44 GPRESSURE: 3096 -4404.22 -105.131 -61.8937 -107.843 -4398.12 -8.59597 -65.1889 -1.33945 -4001.19 ENERGY: 3096 2602.5309 3623.8101 5547.9443 9.5873 -91101.8716 2413.8949 0.0000 0.0000 0.0000 -76904.1042 0.0000 -76904.1042 -76904.1042 0.0000 -4278.8599 -4267.8434 329585.6008 -4278.8599 -4267.8434 LINE MINIMIZER BRACKET: DX 0.000468511 0.000185953 DU -0.385425 0.0511492 DUDX -1521.75 48.0766 672.269 PRESSURE: 3097 -4412.2 -105.193 -63.3405 -105.193 -4409.66 -4.23519 -63.3405 -4.23519 -4015.63 GPRESSURE: 3097 -4404.16 -105.064 -61.8387 -107.823 -4398.84 -8.54465 -65.0667 -1.35788 -4001.61 ENERGY: 3097 2602.5018 3623.7407 5547.9476 9.5893 -91101.6553 2413.7681 0.0000 0.0000 0.0000 -76904.1077 0.0000 -76904.1077 -76904.1077 0.0000 -4279.1609 -4268.2025 329585.6008 -4279.1609 -4268.2025 LINE MINIMIZER BRACKET: DX 0.00042166 4.68511e-05 DU -0.388906 0.00348133 DUDX -1521.75 -109.08 48.0766 PRESSURE: 3098 -4412.18 -105.179 -63.3723 -105.179 -4409.46 -4.23388 -63.3723 -4.23388 -4015.58 GPRESSURE: 3098 -4404.18 -105.084 -61.8535 -107.829 -4398.62 -8.56358 -65.1023 -1.35574 -4001.49 ENERGY: 3098 2602.5100 3623.7612 5547.9466 9.5887 -91101.7203 2413.8058 0.0000 0.0000 0.0000 -76904.1081 0.0000 -76904.1081 -76904.1081 0.0000 -4279.0717 -4268.0963 329585.6008 -4279.0717 -4268.0963 LINE MINIMIZER BRACKET: DX 1.39337e-05 3.29174e-05 DU -0.000396484 0.00387781 DUDX -109.08 -62.3839 48.0766 PRESSURE: 3099 -4412.17 -105.172 -63.3852 -105.172 -4409.38 -4.23179 -63.3852 -4.23179 -4015.55 GPRESSURE: 3099 -4404.18 -105.091 -61.8591 -107.83 -4398.53 -8.56927 -65.1163 -1.35376 -4001.44 ENERGY: 3099 2602.5134 3623.7696 5547.9462 9.5884 -91101.7433 2413.8212 0.0000 0.0000 0.0000 -76904.1046 0.0000 -76904.1046 -76904.1046 0.0000 -4279.0312 -4268.0489 329585.6008 -4279.0312 -4268.0489 LINE MINIMIZER BRACKET: DX 1.39337e-05 5.69825e-06 DU -0.000396484 0.00351277 DUDX -109.08 -62.3839 -43.2526 PRESSURE: 3100 -4412.18 -105.179 -63.3723 -105.179 -4409.46 -4.23388 -63.3723 -4.23388 -4015.58 GPRESSURE: 3100 -4404.18 -105.084 -61.8535 -107.829 -4398.62 -8.56359 -65.1023 -1.35574 -4001.49 TIMING: 3100 CPU: 30.9302, 0.0095605/step Wall: 30.9302, 0.00956048/step, 0.00239012 hours remaining, 3640.230469 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 2602.5100 3623.7612 5547.9466 9.5887 -91101.7203 2413.8058 0.0000 0.0000 0.0000 -76904.1081 0.0000 -76904.1081 -76904.1081 0.0000 -4279.0717 -4268.0963 329585.6008 -4279.0717 -4268.0963 LINE MINIMIZER REDUCING GRADIENT FROM 3499.07 TO 3.49907 PRESSURE: 3101 -4399.86 -101.77 -63.9689 -101.77 -4400.51 -3.96863 -63.9689 -3.96863 -4007.89 GPRESSURE: 3101 -4400.71 -102.334 -61.6796 -104.165 -4398.76 -8.72319 -66.1236 -0.864292 -4002.48 ENERGY: 3101 2600.6675 3623.6097 5547.8733 9.5543 -91103.0148 2415.4875 0.0000 0.0000 0.0000 -76905.8226 0.0000 -76905.8226 -76905.8226 0.0000 -4269.4169 -4267.3162 329585.6008 -4269.4169 -4267.3162 PRESSURE: 3102 -4388.23 -98.441 -64.5847 -98.441 -4392.37 -3.68306 -64.5847 -3.68306 -4001.01 GPRESSURE: 3102 -4397.1 -99.6739 -61.54 -100.591 -4398.88 -8.88616 -67.1863 -0.380615 -4003.46 ENERGY: 3102 2599.8117 3623.7758 5547.8169 9.5438 -91104.2528 2417.2818 0.0000 0.0000 0.0000 -76906.0228 0.0000 -76906.0228 -76906.0228 0.0000 -4260.5399 -4266.4804 329585.6008 -4260.5399 -4266.4804 PRESSURE: 3103 -4367.31 -91.7997 -65.7227 -91.7997 -4378.34 -3.00819 -65.7227 -3.00819 -3990.01 GPRESSURE: 3103 -4389.68 -94.3717 -61.2121 -93.4573 -4398.88 -9.1591 -69.2591 0.62021 -4005.7 ENERGY: 3103 2601.0574 3625.0613 5547.7551 9.5956 -91106.6556 2421.2212 0.0000 0.0000 0.0000 -76901.9650 0.0000 -76901.9650 -76901.9650 0.0000 -4245.2221 -4264.7543 329585.6008 -4245.2221 -4264.7543 LINE MINIMIZER BRACKET: DX 0.000670718 0.00134144 DU -0.200221 4.05786 DUDX -1364.61 773.486 5065.11 PRESSURE: 3104 -4392.37 -99.6632 -64.37 -99.6632 -4395.2 -3.77596 -64.37 -3.77596 -4003.36 GPRESSURE: 3104 -4398.44 -100.652 -61.5978 -101.901 -4398.82 -8.8151 -66.8104 -0.543015 -4003.07 ENERGY: 3104 2600.0067 3623.6792 5547.8353 9.5448 -91103.8035 2416.6213 0.0000 0.0000 0.0000 -76906.1162 0.0000 -76906.1162 -76906.1162 0.0000 -4263.6421 -4266.7783 329585.6008 -4263.6421 -4266.7783 LINE MINIMIZER BRACKET: DX 0.000428745 0.000241973 DU -0.293588 0.0933677 DUDX -1364.61 1.69159 773.486 LINE MINIMIZER REDUCING GRADIENT FROM 3920.06 TO 3.92006 PRESSURE: 3105 -4390.63 -101.754 -61.8062 -101.754 -4390.68 -4.39071 -61.8062 -4.39071 -3998.3 GPRESSURE: 3105 -4398.71 -101.789 -58.1209 -102.544 -4400.13 -8.81297 -63.9173 -0.623028 -4003.05 ENERGY: 3105 2599.4406 3623.8236 5547.8007 9.5422 -91106.6532 2418.2868 0.0000 0.0000 0.0000 -76907.7595 0.0000 -76907.7595 -76907.7595 0.0000 -4259.8732 -4267.2961 329585.6008 -4259.8732 -4267.2961 PRESSURE: 3106 -4390.07 -103.92 -59.2177 -103.92 -4387.12 -5.0255 -59.2177 -5.0255 -3994.35 GPRESSURE: 3106 -4399.19 -102.985 -54.6397 -103.259 -4401.44 -8.85006 -61.0133 -0.742485 -4003.19 ENERGY: 3106 2599.8213 3624.2972 5547.7841 9.5581 -91109.6160 2420.0785 0.0000 0.0000 0.0000 -76908.0767 0.0000 -76908.0767 -76908.0767 0.0000 -4257.1790 -4267.9421 329585.6008 -4257.1790 -4267.9421 PRESSURE: 3107 -4391.63 -108.272 -53.7815 -108.272 -4382.85 -6.23788 -53.7815 -6.23788 -3989.37 GPRESSURE: 3107 -4400 -105.399 -47.4783 -104.695 -4404.11 -8.92604 -54.9881 -1.00483 -4003.52 ENERGY: 3107 2603.4292 3626.2328 5547.8044 9.6449 -91115.5499 2424.0563 0.0000 0.0000 0.0000 -76904.3822 0.0000 -76904.3822 -76904.3822 0.0000 -4254.6144 -4269.2125 329585.6008 -4254.6144 -4269.2125 LINE MINIMIZER BRACKET: DX 0.000619771 0.00123954 DU -0.317224 3.69456 DUDX -1652.75 621.6 5198.47 PRESSURE: 3108 -4390.13 -103.32 -59.9367 -103.32 -4388.04 -4.83166 -59.9367 -4.83166 -3995.37 GPRESSURE: 3108 -4399.06 -102.652 -55.602 -103.059 -4401.12 -8.81686 -61.8174 -0.685658 -4003.18 ENERGY: 3108 2599.6226 3624.1345 5547.7868 9.5519 -91108.8236 2419.5744 0.0000 0.0000 0.0000 -76908.1532 0.0000 -76908.1532 -76908.1532 0.0000 -4257.8477 -4267.7902 329585.6008 -4257.8477 -4267.7902 LINE MINIMIZER BRACKET: DX 0.000449824 0.000169947 DU -0.393702 0.0764786 DUDX -1652.75 -2.99001 621.6 LINE MINIMIZER REDUCING GRADIENT FROM 3732.95 TO 3.73295 PRESSURE: 3109 -4394.32 -101.905 -61.2805 -101.905 -4390.28 -4.39491 -61.2805 -4.39491 -3997.03 GPRESSURE: 3109 -4395.92 -101.214 -56.6092 -101.431 -4398.29 -7.44962 -62.5953 -0.104634 -3997.61 ENERGY: 3109 2600.8894 3624.7813 5547.7925 9.5840 -91113.7268 2420.9108 0.0000 0.0000 0.0000 -76909.7687 0.0000 -76909.7687 -76909.7687 0.0000 -4260.5461 -4263.9406 329585.6008 -4260.5461 -4263.9406 PRESSURE: 3110 -4399.48 -100.523 -62.6838 -100.523 -4393.47 -3.88883 -62.6838 -3.88883 -3999.77 GPRESSURE: 3110 -4392.81 -99.8008 -57.696 -99.8231 -4395.5 -6.03112 -63.4442 0.519395 -3992.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3110 2603.0384 3625.7268 5547.8198 9.6394 -91118.7072 2422.3648 0.0000 0.0000 0.0000 -76910.1180 0.0000 -76910.1180 -76910.1180 0.0000 -4264.2413 -4260.1663 329585.6008 -4264.2413 -4260.1663 PRESSURE: 3111 -4412.81 -97.9544 -65.4654 -97.9544 -4402.68 -2.91958 -65.4654 -2.91958 -4008.34 GPRESSURE: 3111 -4386.86 -97.1372 -59.8999 -96.7716 -4390.05 -3.31151 -65.1531 1.62863 -3981.64 ENERGY: 3111 2609.9921 3628.5143 5547.9387 9.8201 -91128.9004 2425.6399 0.0000 0.0000 0.0000 -76906.9953 0.0000 -76906.9953 -76906.9953 0.0000 -4274.6108 -4252.8495 329585.6008 -4274.6108 -4252.8495 LINE MINIMIZER BRACKET: DX 0.000629956 0.00125991 DU -0.349303 3.12275 DUDX -1653.27 434.551 4641.14 PRESSURE: 3112 -4398.32 -100.844 -62.3651 -100.844 -4392.66 -4.00666 -62.3651 -4.00666 -3999.09 GPRESSURE: 3112 -4393.55 -100.13 -57.4451 -100.196 -4396.09 -6.34653 -63.2456 0.378027 -3993.37 ENERGY: 3112 2602.4905 3625.4935 5547.8120 9.6253 -91117.6162 2422.0351 0.0000 0.0000 0.0000 -76910.1598 0.0000 -76910.1598 -76910.1598 0.0000 -4263.3557 -4261.0001 329585.6008 -4263.3557 -4261.0001 LINE MINIMIZER BRACKET: DX 0.000491565 0.000138391 DU -0.391029 0.0417262 DUDX -1653.27 -25.0135 434.551 PRESSURE: 3113 -4398.43 -100.815 -62.4015 -100.815 -4392.75 -3.99477 -62.4015 -3.99477 -3999.16 GPRESSURE: 3113 -4393.47 -100.101 -57.475 -100.163 -4396.04 -6.31511 -63.2703 0.392403 -3993.26 ENERGY: 3113 2602.5434 3625.5162 5547.8127 9.6266 -91117.7288 2422.0678 0.0000 0.0000 0.0000 -76910.1621 0.0000 -76910.1621 -76910.1621 0.0000 -4263.4465 -4260.9208 329585.6008 -4263.4465 -4260.9208 LINE MINIMIZER BRACKET: DX 1.38391e-05 0.000124552 DU -0.00233012 0.0440563 DUDX -25.0135 20.9184 434.551 PRESSURE: 3114 -4398.42 -100.818 -62.3979 -100.818 -4392.74 -3.99588 -62.3979 -3.99588 -3999.15 GPRESSURE: 3114 -4393.48 -100.104 -57.472 -100.165 -4396.04 -6.31817 -63.2678 0.391044 -3993.27 ENERGY: 3114 2602.5381 3625.5139 5547.8126 9.6265 -91117.7173 2422.0645 0.0000 0.0000 0.0000 -76910.1616 0.0000 -76910.1616 -76910.1616 0.0000 -4263.4371 -4260.9285 329585.6008 -4263.4371 -4260.9285 LINE MINIMIZER BRACKET: DX 1.38391e-06 0.000124552 DU -0.000458923 0.0440563 DUDX 16.3287 20.9184 434.551 PRESSURE: 3115 -4398.43 -100.815 -62.4015 -100.815 -4392.75 -3.99477 -62.4015 -3.99477 -3999.16 GPRESSURE: 3115 -4393.47 -100.101 -57.475 -100.163 -4396.04 -6.31511 -63.2703 0.392397 -3993.26 ENERGY: 3115 2602.5434 3625.5162 5547.8127 9.6266 -91117.7288 2422.0678 0.0000 0.0000 0.0000 -76910.1621 0.0000 -76910.1621 -76910.1621 0.0000 -4263.4465 -4260.9208 329585.6008 -4263.4465 -4260.9208 LINE MINIMIZER REDUCING GRADIENT FROM 3668.67 TO 3.66867 PRESSURE: 3116 -4399.73 -98.9851 -61.642 -98.9851 -4397.35 -2.4687 -61.642 -2.4687 -4000.14 GPRESSURE: 3116 -4392.02 -99.759 -58.1589 -100.018 -4397.43 -4.85513 -63.7052 1.50841 -3992.84 ENERGY: 3116 2602.6528 3625.3285 5547.7763 9.6635 -91120.6972 2423.5414 0.0000 0.0000 0.0000 -76911.7346 0.0000 -76911.7346 -76911.7346 0.0000 -4265.7419 -4260.7642 329585.6008 -4265.7419 -4260.7642 PRESSURE: 3117 -4402.12 -97.163 -60.8322 -97.163 -4402.88 -0.934492 -60.8322 -0.934492 -4002.18 GPRESSURE: 3117 -4390.75 -99.4265 -58.8136 -99.8909 -4398.86 -3.40956 -64.1078 2.61208 -3992.58 ENERGY: 3117 2603.7259 3625.4544 5547.7547 9.7175 -91123.7728 2425.1321 0.0000 0.0000 0.0000 -76911.9881 0.0000 -76911.9881 -76911.9881 0.0000 -4269.0615 -4260.7332 329585.6008 -4269.0615 -4260.7332 PRESSURE: 3118 -4409.51 -93.5245 -59.1997 -93.5245 -4416.85 2.10498 -59.1997 2.10498 -4009.13 GPRESSURE: 3118 -4388.13 -98.7904 -60.1655 -99.6482 -4401.96 -0.580051 -64.9519 4.73883 -3992.24 ENERGY: 3118 2608.7692 3626.6483 5547.7555 9.8768 -91130.0224 2428.6795 0.0000 0.0000 0.0000 -76908.2930 0.0000 -76908.2930 -76908.2930 0.0000 -4278.4962 -4260.7743 329585.6008 -4278.4962 -4260.7743 LINE MINIMIZER BRACKET: DX 0.000625358 0.00125072 DU -0.253495 3.69511 DUDX -1445.34 785.038 5275.17 PRESSURE: 3119 -4401.27 -97.7764 -61.1258 -97.7764 -4400.98 -1.43497 -61.1258 -1.43497 -4001.42 GPRESSURE: 3119 -4391.21 -99.5462 -58.6215 -99.9455 -4398.41 -3.87977 -63.9992 2.25539 -3992.68 ENERGY: 3119 2603.2655 3625.3782 5547.7602 9.6978 -91122.7789 2424.5944 0.0000 0.0000 0.0000 -76912.0826 0.0000 -76912.0826 -76912.0826 0.0000 -4267.8916 -4260.7674 329585.6008 -4267.8916 -4260.7674 LINE MINIMIZER BRACKET: DX 0.000419154 0.000206204 DU -0.348003 0.0945078 DUDX -1445.34 48.5697 785.038 PRESSURE: 3120 -4401.09 -97.9076 -61.1589 -97.9076 -4400.57 -1.52496 -61.1589 -1.52496 -4001.28 GPRESSURE: 3120 -4391.28 -99.5785 -58.5565 -99.9625 -4398.28 -3.96368 -63.9503 2.19425 -3992.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120 2603.1848 3625.3669 5547.7615 9.6941 -91122.5589 2424.4867 0.0000 0.0000 0.0000 -76912.0649 0.0000 -76912.0649 -76912.0649 0.0000 -4267.6446 -4260.7529 329585.6008 -4267.6446 -4260.7529 LINE MINIMIZER BRACKET: DX 4.19154e-05 0.000206204 DU -0.0177283 0.0945078 DUDX -100.938 48.5697 785.038 PRESSURE: 3121 -4401.25 -97.7826 -61.1249 -97.7826 -4400.94 -1.43963 -61.1249 -1.43963 -4001.41 GPRESSURE: 3121 -4391.22 -99.5425 -58.6105 -99.94 -4398.4 -3.88393 -63.9897 2.25358 -3992.68 ENERGY: 3121 2603.2573 3625.3771 5547.7603 9.6974 -91122.7563 2424.5836 0.0000 0.0000 0.0000 -76912.0805 0.0000 -76912.0805 -76912.0805 0.0000 -4267.8660 -4260.7652 329585.6008 -4267.8660 -4260.7652 LINE MINIMIZER BRACKET: DX 4.19154e-06 0.000206204 DU -0.00209361 0.0945078 DUDX 33.6063 48.5697 785.038 PRESSURE: 3122 -4401.27 -97.7764 -61.1258 -97.7764 -4400.98 -1.43497 -61.1258 -1.43497 -4001.42 GPRESSURE: 3122 -4391.21 -99.5462 -58.6215 -99.9455 -4398.41 -3.87976 -63.9992 2.25539 -3992.68 ENERGY: 3122 2603.2655 3625.3782 5547.7602 9.6978 -91122.7788 2424.5944 0.0000 0.0000 0.0000 -76912.0826 0.0000 -76912.0826 -76912.0826 0.0000 -4267.8916 -4260.7674 329585.6008 -4267.8916 -4260.7674 LINE MINIMIZER REDUCING GRADIENT FROM 3847.12 TO 3.84712 PRESSURE: 3123 -4397.25 -97.2394 -60.0493 -97.2394 -4395.62 -0.593485 -60.0493 -0.593485 -3996.79 GPRESSURE: 3123 -4390.77 -99.149 -58.6485 -100.491 -4396.07 -2.98394 -63.9781 2.75593 -3994.25 ENERGY: 3123 2601.9138 3624.4188 5547.6807 9.6959 -91123.4990 2426.0053 0.0000 0.0000 0.0000 -76913.7845 0.0000 -76913.7845 -76913.7845 0.0000 -4263.2186 -4260.3614 329585.6008 -4263.2186 -4260.3614 PRESSURE: 3124 -4394.08 -96.7606 -58.9431 -96.7606 -4391.27 0.234087 -58.9431 0.234087 -3993.04 GPRESSURE: 3124 -4390.24 -98.8139 -58.6682 -101.094 -4393.82 -2.10318 -63.9429 3.23669 -3995.76 ENERGY: 3124 2601.5080 3623.7629 5547.6144 9.7070 -91124.2215 2427.5432 0.0000 0.0000 0.0000 -76914.0861 0.0000 -76914.0861 -76914.0861 0.0000 -4259.4662 -4259.9382 329585.6008 -4259.4662 -4259.9382 PRESSURE: 3125 -4390.57 -95.8437 -56.6743 -95.8437 -4385.2 1.86364 -56.6743 1.86364 -3988.36 GPRESSURE: 3125 -4389.16 -98.177 -58.7098 -102.34 -4389.15 -0.38521 -63.8631 4.15078 -3998.76 ENERGY: 3125 2603.5396 3623.3622 5547.5212 9.7676 -91125.6749 2431.0165 0.0000 0.0000 0.0000 -76910.4677 0.0000 -76910.4677 -76910.4677 0.0000 -4254.7098 -4259.0222 329585.6008 -4254.7098 -4259.0222 LINE MINIMIZER BRACKET: DX 0.000601788 0.00120358 DU -0.301601 3.61839 DUDX -1588.69 677.135 5238.73 PRESSURE: 3126 -4394.9 -96.8912 -59.2667 -96.8912 -4392.47 0.00780452 -59.2667 0.00780452 -3994.04 GPRESSURE: 3126 -4390.39 -98.9041 -58.6674 -100.913 -4394.51 -2.34702 -63.9574 3.11001 -3995.34 ENERGY: 3126 2601.5277 3623.9202 5547.6321 9.7025 -91124.0312 2427.0881 0.0000 0.0000 0.0000 -76914.1607 0.0000 -76914.1607 -76914.1607 0.0000 -4260.4710 -4260.0816 329585.6008 -4260.4710 -4260.0816 LINE MINIMIZER BRACKET: DX 0.000428874 0.000172914 DU -0.376155 0.0745542 DUDX -1588.69 25.3415 677.135 PRESSURE: 3127 -4395.12 -96.9203 -59.3306 -96.9203 -4392.78 -0.041454 -59.3306 -0.041454 -3994.29 GPRESSURE: 3127 -4390.43 -98.9235 -58.6504 -100.865 -4394.68 -2.40042 -63.9461 3.0857 -3995.23 ENERGY: 3127 2601.5447 3623.9632 5547.6366 9.7015 -91123.9793 2426.9768 0.0000 0.0000 0.0000 -76914.1565 0.0000 -76914.1565 -76914.1565 0.0000 -4260.7264 -4260.1122 329585.6008 -4260.7264 -4260.1122 LINE MINIMIZER BRACKET: DX 4.28874e-05 0.000172914 DU -0.00414975 0.0745542 DUDX -136.238 25.3415 677.135 PRESSURE: 3128 -4394.92 -96.8988 -59.2662 -96.8988 -4392.51 0.00181601 -59.2662 0.00181601 -3994.06 GPRESSURE: 3128 -4390.39 -98.9108 -58.6578 -100.913 -4394.53 -2.35383 -63.9491 3.10666 -3995.32 ENERGY: 3128 2601.5292 3623.9246 5547.6326 9.7023 -91124.0220 2427.0765 0.0000 0.0000 0.0000 -76914.1568 0.0000 -76914.1568 -76914.1568 0.0000 -4260.4928 -4260.0803 329585.6008 -4260.4928 -4260.0803 LINE MINIMIZER BRACKET: DX 4.45055e-06 0.000172914 DU -0.00388185 0.0745542 DUDX 8.56709 25.3415 677.135 PRESSURE: 3129 -4394.9 -96.8912 -59.2667 -96.8912 -4392.47 0.0078024 -59.2667 0.0078024 -3994.04 GPRESSURE: 3129 -4390.39 -98.9041 -58.6674 -100.913 -4394.51 -2.34704 -63.9574 3.11001 -3995.34 ENERGY: 3129 2601.5277 3623.9202 5547.6321 9.7025 -91124.0312 2427.0881 0.0000 0.0000 0.0000 -76914.1607 0.0000 -76914.1607 -76914.1607 0.0000 -4260.4710 -4260.0816 329585.6008 -4260.4710 -4260.0816 LINE MINIMIZER REDUCING GRADIENT FROM 3443.33 TO 3.44333 PRESSURE: 3130 -4394.03 -97.3628 -60.9582 -97.3628 -4391.12 -0.857466 -60.9582 -0.857466 -3993.54 GPRESSURE: 3130 -4391.11 -97.6487 -59.5403 -100.535 -4393.37 -2.39514 -64.8418 2.06156 -3994.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3130 2601.1341 3623.4144 5547.5563 9.6565 -91125.7099 2428.1781 0.0000 0.0000 0.0000 -76915.7705 0.0000 -76915.7705 -76915.7705 0.0000 -4259.5652 -4259.6154 329585.6008 -4259.5652 -4259.6154 PRESSURE: 3131 -4393.92 -97.8505 -62.6466 -97.8505 -4390.54 -1.6681 -62.6466 -1.6681 -3993.98 GPRESSURE: 3131 -4391.74 -96.4155 -60.4221 -100.183 -4392.17 -2.39566 -65.7168 1.06024 -3993.5 ENERGY: 3131 2601.4317 3623.1685 5547.5018 9.6335 -91127.4152 2429.3852 0.0000 0.0000 0.0000 -76916.2944 0.0000 -76916.2944 -76916.2944 0.0000 -4259.4784 -4259.1353 329585.6008 -4259.4784 -4259.1353 PRESSURE: 3132 -4396.1 -98.9244 -65.8481 -98.9244 -4391.88 -3.26037 -65.8481 -3.26037 -3997.3 GPRESSURE: 3132 -4392.89 -94.0773 -62.0265 -99.5971 -4389.79 -2.37811 -67.2928 -0.922727 -3991.7 ENERGY: 3132 2604.1044 3623.4576 5547.4582 9.6562 -91130.9170 2432.1641 0.0000 0.0000 0.0000 -76914.0765 0.0000 -76914.0765 -76914.0765 0.0000 -4261.7613 -4258.1288 329585.6008 -4261.7613 -4258.1288 LINE MINIMIZER BRACKET: DX 0.000631461 0.00126292 DU -0.523928 2.21789 DUDX -1749.64 -49.598 3376.5 PRESSURE: 3133 -4394 -97.9321 -62.9664 -97.9321 -4390.53 -1.81056 -62.9664 -1.81056 -3994.14 GPRESSURE: 3133 -4391.87 -96.1543 -60.5829 -100.096 -4391.94 -2.37866 -65.8739 0.879898 -3993.3 ENERGY: 3133 2601.5742 3623.1506 5547.4935 9.6317 -91127.7597 2429.6409 0.0000 0.0000 0.0000 -76916.2688 0.0000 -76916.2688 -76916.2688 0.0000 -4259.5593 -4259.0378 329585.6008 -4259.5593 -4259.0378 LINE MINIMIZER BRACKET: DX 0.000631461 0.000126292 DU -0.523928 0.0256314 DUDX -1749.64 -49.598 291.644 PRESSURE: 3134 -4393.92 -97.8548 -62.6809 -97.8548 -4390.55 -1.68459 -62.6809 -1.68459 -3994 GPRESSURE: 3134 -4391.75 -96.3856 -60.4405 -100.17 -4392.16 -2.39686 -65.7347 1.04006 -3993.48 ENERGY: 3134 2601.4447 3623.1663 5547.5009 9.6333 -91127.4549 2429.4105 0.0000 0.0000 0.0000 -76916.2991 0.0000 -76916.2991 -76916.2991 0.0000 -4259.4912 -4259.1318 329585.6008 -4259.4912 -4259.1318 LINE MINIMIZER BRACKET: DX 1.26292e-05 0.000113663 DU -0.00469299 0.0303244 DUDX -49.598 -15.5302 291.644 PRESSURE: 3135 -4393.92 -97.8702 -62.7052 -97.8702 -4390.56 -1.69336 -62.7052 -1.69336 -3994.02 GPRESSURE: 3135 -4391.76 -96.3702 -60.4505 -100.17 -4392.15 -2.3919 -65.7443 1.02811 -3993.48 ENERGY: 3135 2601.4566 3623.1643 5547.5002 9.6331 -91127.4895 2429.4334 0.0000 0.0000 0.0000 -76916.3019 0.0000 -76916.3019 -76916.3019 0.0000 -4259.5018 -4259.1275 329585.6008 -4259.5018 -4259.1275 LINE MINIMIZER BRACKET: DX 1.13663e-05 0.000102297 DU -0.00278792 0.0331123 DUDX -15.5302 15.2375 291.644 PRESSURE: 3136 -4393.92 -97.8681 -62.7029 -97.8681 -4390.55 -1.69636 -62.7029 -1.69636 -3994.02 GPRESSURE: 3136 -4391.76 -96.3712 -60.4497 -100.17 -4392.14 -2.39599 -65.7439 1.02527 -3993.48 ENERGY: 3136 2601.4554 3623.1645 5547.5002 9.6331 -91127.4849 2429.4311 0.0000 0.0000 0.0000 -76916.3004 0.0000 -76916.3004 -76916.3004 0.0000 -4259.4993 -4259.1264 329585.6008 -4259.4993 -4259.1264 LINE MINIMIZER BRACKET: DX 1.13663e-06 0.000102297 DU -0.0014624 0.0331123 DUDX 12.1562 15.2375 291.644 PRESSURE: 3137 -4393.92 -97.8702 -62.7052 -97.8702 -4390.56 -1.69336 -62.7052 -1.69336 -3994.02 GPRESSURE: 3137 -4391.76 -96.3702 -60.4505 -100.17 -4392.15 -2.3919 -65.7444 1.02812 -3993.48 ENERGY: 3137 2601.4566 3623.1643 5547.5002 9.6331 -91127.4895 2429.4334 0.0000 0.0000 0.0000 -76916.3019 0.0000 -76916.3019 -76916.3019 0.0000 -4259.5018 -4259.1275 329585.6008 -4259.5018 -4259.1275 LINE MINIMIZER REDUCING GRADIENT FROM 3305.54 TO 3.30554 PRESSURE: 3138 -4395.83 -97.9743 -62.4832 -97.9743 -4397.41 -1.42792 -62.4832 -1.42792 -3997.43 GPRESSURE: 3138 -4390.77 -96.2038 -59.8773 -100.126 -4393.68 -1.76734 -65.3253 0.353417 -3992.76 ENERGY: 3138 2602.9029 3623.0408 5547.4789 9.5928 -91131.3808 2430.5501 0.0000 0.0000 0.0000 -76917.8153 0.0000 -76917.8153 -76917.8153 0.0000 -4263.5530 -4259.0701 329585.6008 -4263.5530 -4259.0701 PRESSURE: 3139 -4398.47 -98.1722 -62.2498 -98.1722 -4405.03 -1.2158 -62.2498 -1.2158 -4001.5 GPRESSURE: 3139 -4389.73 -96.1361 -59.3043 -100.17 -4395.2 -1.19744 -64.9038 -0.382898 -3991.93 ENERGY: 3139 2605.1272 3623.1622 5547.4711 9.5653 -91135.2494 2431.7788 0.0000 0.0000 0.0000 -76918.1447 0.0000 -76918.1447 -76918.1447 0.0000 -4268.3334 -4258.9535 329585.6008 -4268.3334 -4258.9535 PRESSURE: 3140 -4406.17 -98.6408 -61.8801 -98.6408 -4422.78 -0.842425 -61.8801 -0.842425 -4012.54 GPRESSURE: 3140 -4387.68 -96.0583 -58.2584 -100.319 -4398.37 -0.104805 -64.1687 -1.90947 -3990.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3140 2611.9141 3624.1401 5547.4962 9.5493 -91143.2824 2434.5845 0.0000 0.0000 0.0000 -76915.5982 0.0000 -76915.5982 -76915.5982 0.0000 -4280.4965 -4258.9562 329585.6008 -4280.4965 -4258.9562 LINE MINIMIZER BRACKET: DX 0.000635754 0.00127151 DU -0.329375 2.54647 DUDX -1543.65 223.316 3778.02 PRESSURE: 3141 -4397.99 -98.1188 -62.303 -98.1188 -4403.8 -1.2553 -62.303 -1.2553 -4000.81 GPRESSURE: 3141 -4389.86 -96.1241 -59.4088 -100.138 -4394.93 -1.29024 -64.986 -0.277339 -3992.03 ENERGY: 3141 2604.7424 3623.1282 5547.4715 9.5686 -91134.6380 2431.5865 0.0000 0.0000 0.0000 -76918.1408 0.0000 -76918.1408 -76918.1408 0.0000 -4267.5316 -4258.9411 329585.6008 -4267.5316 -4258.9411 LINE MINIMIZER BRACKET: DX 9.57471e-05 0.00127151 DU -0.00388384 2.54647 DUDX -43.0696 223.316 3778.02 PRESSURE: 3142 -4398.26 -98.1506 -62.2742 -98.1506 -4404.48 -1.23113 -62.2742 -1.23113 -4001.21 GPRESSURE: 3142 -4389.78 -96.1321 -59.3501 -100.156 -4395.06 -1.23424 -64.9411 -0.335495 -3991.98 ENERGY: 3142 2604.9623 3623.1471 5547.4712 9.5667 -91134.9861 2431.6971 0.0000 0.0000 0.0000 -76918.1417 0.0000 -76918.1417 -76918.1417 0.0000 -4267.9866 -4258.9429 329585.6008 -4267.9866 -4258.9429 LINE MINIMIZER BRACKET: DX 4.05144e-05 0.00127151 DU -0.00297863 2.54647 DUDX 110.545 223.316 3778.02 PRESSURE: 3143 -4398.47 -98.1722 -62.2498 -98.1722 -4405.03 -1.2158 -62.2498 -1.2158 -4001.5 GPRESSURE: 3143 -4389.73 -96.1361 -59.3043 -100.17 -4395.2 -1.19744 -64.9038 -0.382896 -3991.93 ENERGY: 3143 2605.1272 3623.1622 5547.4711 9.5653 -91135.2494 2431.7788 0.0000 0.0000 0.0000 -76918.1447 0.0000 -76918.1447 -76918.1447 0.0000 -4268.3334 -4258.9535 329585.6008 -4268.3334 -4258.9535 LINE MINIMIZER REDUCING GRADIENT FROM 4177.52 TO 4.17752 PRESSURE: 3144 -4396.11 -98.3633 -63.7243 -98.3633 -4408.6 -0.497151 -63.7243 -0.497151 -4001.82 GPRESSURE: 3144 -4387.22 -96.3736 -60.1583 -100.715 -4396.66 0.419188 -66.2149 -0.359218 -3992.06 ENERGY: 3144 2605.6999 3623.1705 5547.4508 9.5509 -91138.6931 2433.1945 0.0000 0.0000 0.0000 -76919.6264 0.0000 -76919.6264 -76919.6264 0.0000 -4268.8422 -4258.6447 329585.6008 -4268.8422 -4258.6447 PRESSURE: 3145 -4394.96 -98.5815 -65.2003 -98.5815 -4413.38 0.202393 -65.2003 0.202393 -4003.18 GPRESSURE: 3145 -4384.87 -96.6407 -61.0099 -101.292 -4398.3 2.01278 -67.519 -0.356216 -3992.2 ENERGY: 3145 2607.3288 3623.4964 5547.4466 9.5460 -91142.2696 2434.7614 0.0000 0.0000 0.0000 -76919.6903 0.0000 -76919.6903 -76919.6903 0.0000 -4270.5071 -4258.4567 329585.6008 -4270.5071 -4258.4567 PRESSURE: 3146 -4395.87 -99.1866 -68.1939 -99.1866 -4426.1 1.68523 -68.1939 1.68523 -4009.19 GPRESSURE: 3146 -4380.23 -97.3475 -62.7564 -102.618 -4401.67 5.28926 -70.1633 -0.291845 -3992.75 ENERGY: 3146 2613.7622 3625.1019 5547.4858 9.5642 -91149.6216 2438.3672 0.0000 0.0000 0.0000 -76915.3403 0.0000 -76915.3403 -76915.3403 0.0000 -4277.0529 -4258.2158 329585.6008 -4277.0529 -4258.2158 LINE MINIMIZER BRACKET: DX 0.000542881 0.00108576 DU -0.0638822 4.35004 DUDX -1428.86 1327.88 6879.38 PRESSURE: 3147 -4395.34 -98.4536 -64.5369 -98.4536 -4411.04 -0.126315 -64.5369 -0.126315 -4002.43 GPRESSURE: 3147 -4385.93 -96.492 -60.6332 -100.997 -4397.53 1.27502 -66.9346 -0.362769 -3992.13 ENERGY: 3147 2606.4495 3623.3073 5547.4466 9.5471 -91140.6131 2434.0227 0.0000 0.0000 0.0000 -76919.8401 0.0000 -76919.8401 -76919.8401 0.0000 -4269.6023 -4258.5314 329585.6008 -4269.6023 -4258.5314 LINE MINIMIZER BRACKET: DX 0.000293537 0.000249345 DU -0.213645 0.149763 DUDX -1428.86 60.3014 1327.88 PRESSURE: 3148 -4395.42 -98.4404 -64.454 -98.4404 -4410.77 -0.158109 -64.454 -0.158109 -4002.35 GPRESSURE: 3148 -4386.07 -96.4751 -60.5843 -100.965 -4397.43 1.19424 -66.8608 -0.357495 -3992.12 ENERGY: 3148 2606.3606 3623.2894 5547.4468 9.5473 -91140.4189 2433.9379 0.0000 0.0000 0.0000 -76919.8369 0.0000 -76919.8369 -76919.8369 0.0000 -4269.5104 -4258.5407 329585.6008 -4269.5104 -4258.5407 LINE MINIMIZER BRACKET: DX 2.93537e-05 0.000249345 DU -0.00318732 0.149763 DUDX -88.8048 60.3014 1327.88 PRESSURE: 3149 -4395.35 -98.4488 -64.523 -98.4488 -4410.99 -0.128112 -64.523 -0.128112 -4002.41 GPRESSURE: 3149 -4385.95 -96.4869 -60.6253 -100.989 -4397.52 1.26461 -66.9221 -0.357875 -3992.13 ENERGY: 3149 2606.4334 3623.3040 5547.4466 9.5471 -91140.5790 2434.0075 0.0000 0.0000 0.0000 -76919.8404 0.0000 -76919.8404 -76919.8404 0.0000 -4269.5863 -4258.5337 329585.6008 -4269.5863 -4258.5337 LINE MINIMIZER BRACKET: DX 2.41132e-05 5.24047e-06 DU -0.0035653 0.000377979 DUDX -88.8048 33.663 60.3014 PRESSURE: 3150 -4395.35 -98.4429 -64.5152 -98.4429 -4410.97 -0.127385 -64.5152 -0.127385 -4002.41 GPRESSURE: 3150 -4385.96 -96.4809 -60.6201 -100.982 -4397.51 1.26096 -66.9154 -0.354098 -3992.13 TIMING: 3150 CPU: 31.4116, 0.0096293/step Wall: 31.4116, 0.0096293/step, 0.00227358 hours remaining, 3640.230469 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 2606.4260 3623.3025 5547.4466 9.5472 -91140.5609 2434.0005 0.0000 0.0000 0.0000 -76919.8381 0.0000 -76919.8381 -76919.8381 0.0000 -4269.5763 -4258.5322 329585.6008 -4269.5763 -4258.5322 LINE MINIMIZER BRACKET: DX 2.41132e-06 5.24047e-06 DU -0.00233 0.000377979 DUDX 21.4019 33.663 60.3014 PRESSURE: 3151 -4395.35 -98.4488 -64.523 -98.4488 -4410.99 -0.128111 -64.523 -0.128111 -4002.41 GPRESSURE: 3151 -4385.95 -96.4869 -60.6252 -100.989 -4397.52 1.26461 -66.9221 -0.357875 -3992.13 ENERGY: 3151 2606.4334 3623.3040 5547.4466 9.5471 -91140.5791 2434.0075 0.0000 0.0000 0.0000 -76919.8404 0.0000 -76919.8404 -76919.8404 0.0000 -4269.5863 -4258.5337 329585.6008 -4269.5863 -4258.5337 LINE MINIMIZER REDUCING GRADIENT FROM 3679.33 TO 3.67933 PRESSURE: 3152 -4387.82 -99.1909 -66.0162 -99.1909 -4403.94 -0.752075 -66.0162 -0.752075 -3995.69 GPRESSURE: 3152 -4384.35 -97.4684 -61.4757 -101.946 -4396.18 1.82961 -67.5903 -0.77796 -3989.46 ENERGY: 3152 2604.2392 3623.1975 5547.4282 9.5829 -91140.9019 2434.9625 0.0000 0.0000 0.0000 -76921.4916 0.0000 -76921.4916 -76921.4916 0.0000 -4262.4852 -4256.6644 329585.6008 -4262.4852 -4256.6644 PRESSURE: 3153 -4381.11 -99.8911 -67.5714 -99.8911 -4397.81 -1.31014 -67.5714 -1.31014 -3989.95 GPRESSURE: 3153 -4382.66 -98.4065 -62.3835 -102.851 -4394.89 2.4859 -68.317 -1.12211 -3986.89 ENERGY: 3153 2602.8216 3623.3717 5547.4269 9.6382 -91141.2860 2436.0440 0.0000 0.0000 0.0000 -76921.9835 0.0000 -76921.9835 -76921.9835 0.0000 -4256.2882 -4254.8133 329585.6008 -4256.2882 -4254.8133 PRESSURE: 3154 -4370.17 -101.291 -70.5827 -101.291 -4387.94 -2.5618 -70.5827 -2.5618 -3981.16 GPRESSURE: 3154 -4379.04 -100.255 -64.0982 -104.659 -4392.02 3.70171 -69.6469 -1.92114 -3981.81 ENERGY: 3154 2602.3166 3624.5626 5547.4750 9.8078 -91142.0909 2438.5997 0.0000 0.0000 0.0000 -76919.3293 0.0000 -76919.3293 -76919.3293 0.0000 -4246.4231 -4250.9586 329585.6008 -4246.4231 -4250.9586 LINE MINIMIZER BRACKET: DX 0.000593886 0.00118777 DU -0.491919 2.65418 DUDX -1707.15 268.792 4240.07 PRESSURE: 3155 -4381.86 -99.8267 -67.3731 -99.8267 -4398.52 -1.25368 -67.3731 -1.25368 -3990.6 GPRESSURE: 3155 -4382.85 -98.3137 -62.265 -102.764 -4395.06 2.39379 -68.2203 -1.09259 -3987.21 ENERGY: 3155 2602.9536 3623.3353 5547.4261 9.6304 -91141.2327 2435.9046 0.0000 0.0000 0.0000 -76921.9826 0.0000 -76921.9826 -76921.9826 0.0000 -4256.9953 -4255.0367 329585.6008 -4256.9953 -4255.0367 LINE MINIMIZER BRACKET: DX 7.27519e-05 0.00118777 DU -0.000878003 2.65418 DUDX 26.5933 268.792 4240.07 PRESSURE: 3156 -4381.11 -99.8911 -67.5714 -99.8911 -4397.81 -1.31014 -67.5714 -1.31014 -3989.95 GPRESSURE: 3156 -4382.66 -98.4064 -62.3835 -102.851 -4394.89 2.4859 -68.317 -1.12211 -3986.89 ENERGY: 3156 2602.8216 3623.3717 5547.4269 9.6382 -91141.2860 2436.0440 0.0000 0.0000 0.0000 -76921.9835 0.0000 -76921.9835 -76921.9835 0.0000 -4256.2882 -4254.8134 329585.6008 -4256.2882 -4254.8134 LINE MINIMIZER REDUCING GRADIENT FROM 3263.25 TO 3.26325 PRESSURE: 3157 -4378.28 -99.4705 -68.5098 -99.4705 -4392.37 -0.0945538 -68.5098 -0.0945538 -3986.75 GPRESSURE: 3157 -4382 -98.8009 -63.5517 -102.185 -4391.61 3.65367 -68.8469 -0.412347 -3983.51 ENERGY: 3157 2602.0321 3623.7711 5547.4131 9.6881 -91143.2899 2436.9845 0.0000 0.0000 0.0000 -76923.4009 0.0000 -76923.4009 -76923.4009 0.0000 -4252.4660 -4252.3745 329585.6008 -4252.4660 -4252.3745 PRESSURE: 3158 -4376.22 -99.0447 -69.5029 -99.0447 -4387.82 1.14255 -69.5029 1.14255 -3984.35 GPRESSURE: 3158 -4381.29 -99.181 -64.7575 -101.5 -4388.43 4.83182 -69.4163 0.312626 -3980.12 ENERGY: 3158 2602.0051 3624.4105 5547.4120 9.7535 -91145.3260 2438.0370 0.0000 0.0000 0.0000 -76923.7078 0.0000 -76923.7078 -76923.7078 0.0000 -4249.4657 -4249.9467 329585.6008 -4249.4657 -4249.9467 PRESSURE: 3159 -4374.66 -98.4826 -71.569 -98.4826 -4381.18 3.60044 -71.569 3.60044 -3982.09 GPRESSURE: 3159 -4379.94 -100.207 -67.209 -100.385 -4382.08 7.15437 -70.591 1.74165 -3973.45 ENERGY: 3159 2604.2413 3626.4094 5547.4476 9.9312 -91149.5423 2440.4900 0.0000 0.0000 0.0000 -76921.0227 0.0000 -76921.0227 -76921.0227 0.0000 -4245.9756 -4245.1573 329585.6008 -4245.9756 -4245.1573 LINE MINIMIZER BRACKET: DX 0.000601757 0.00120351 DU -0.306886 2.68509 DUDX -1440.24 387.598 4062.29 PRESSURE: 3160 -4376.6 -99.1242 -69.2969 -99.1242 -4388.77 0.847932 -69.2969 0.847932 -3984.84 GPRESSURE: 3160 -4381.45 -99.0853 -64.5081 -101.637 -4389.14 4.55055 -69.3042 0.128613 -3980.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160 2601.9464 3624.2521 5547.4112 9.7381 -91144.9062 2437.8002 0.0000 0.0000 0.0000 -76923.7582 0.0000 -76923.7582 -76923.7582 0.0000 -4250.0705 -4250.4961 329585.6008 -4250.0705 -4250.4961 LINE MINIMIZER BRACKET: DX 0.00047183 0.000129927 DU -0.35727 0.0503843 DUDX -1440.24 -7.53772 387.598 PRESSURE: 3161 -4376.58 -99.0959 -69.3187 -99.0959 -4388.66 0.876513 -69.3187 0.876513 -3984.8 GPRESSURE: 3161 -4381.45 -99.0737 -64.5351 -101.603 -4389.06 4.57796 -69.3171 0.145936 -3980.82 ENERGY: 3161 2601.9506 3624.2675 5547.4113 9.7396 -91144.9511 2437.8236 0.0000 0.0000 0.0000 -76923.7586 0.0000 -76923.7586 -76923.7586 0.0000 -4250.0118 -4250.4445 329585.6008 -4250.0118 -4250.4445 LINE MINIMIZER BRACKET: DX 1.29927e-05 0.000116934 DU -0.00035305 0.0507373 DUDX -7.53772 31.9497 387.598 PRESSURE: 3162 -4376.58 -99.1021 -69.3103 -99.1021 -4388.69 0.865198 -69.3103 0.865198 -3984.81 GPRESSURE: 3162 -4381.45 -99.0754 -64.5255 -101.611 -4389.08 4.56698 -69.3112 0.138094 -3980.84 ENERGY: 3162 2601.9495 3624.2633 5547.4112 9.7392 -91144.9370 2437.8173 0.0000 0.0000 0.0000 -76923.7565 0.0000 -76923.7565 -76923.7565 0.0000 -4250.0253 -4250.4562 329585.6008 -4250.0253 -4250.4562 LINE MINIMIZER BRACKET: DX 3.5106e-06 0.000116934 DU -0.00202903 0.0507373 DUDX 21.3254 31.9497 387.598 PRESSURE: 3163 -4376.58 -99.0959 -69.3187 -99.0959 -4388.66 0.876512 -69.3187 0.876512 -3984.8 GPRESSURE: 3163 -4381.45 -99.0737 -64.5351 -101.603 -4389.06 4.57796 -69.3171 0.145943 -3980.82 ENERGY: 3163 2601.9506 3624.2675 5547.4113 9.7396 -91144.9511 2437.8236 0.0000 0.0000 0.0000 -76923.7586 0.0000 -76923.7586 -76923.7586 0.0000 -4250.0118 -4250.4445 329585.6008 -4250.0118 -4250.4445 LINE MINIMIZER REDUCING GRADIENT FROM 3683.88 TO 3.68388 PRESSURE: 3164 -4378.97 -99.7637 -70.288 -99.7637 -4390.95 0.503987 -70.288 0.503987 -3983.72 GPRESSURE: 3164 -4381.51 -100.556 -66.8633 -101.99 -4389.14 4.17305 -71.0417 -0.679135 -3979.17 ENERGY: 3164 2603.1309 3625.1240 5547.3310 9.7337 -91149.4908 2438.9472 0.0000 0.0000 0.0000 -76925.2239 0.0000 -76925.2239 -76925.2239 0.0000 -4251.2112 -4249.9423 329585.6008 -4251.2112 -4249.9423 PRESSURE: 3165 -4382.31 -100.428 -71.3017 -100.428 -4394.22 0.109097 -71.3017 0.109097 -3983.74 GPRESSURE: 3165 -4381.66 -102.025 -69.2477 -102.373 -4389.34 3.73411 -72.8156 -1.53085 -3977.75 ENERGY: 3165 2605.2023 3626.2174 5547.2612 9.7352 -91154.1832 2440.1884 0.0000 0.0000 0.0000 -76925.5787 0.0000 -76925.5787 -76925.5787 0.0000 -4253.4240 -4249.5852 329585.6008 -4253.4240 -4249.5852 PRESSURE: 3166 -4391.5 -101.82 -73.1789 -101.82 -4403.14 -0.620121 -73.1789 -0.620121 -3986.37 GPRESSURE: 3166 -4381.83 -105.026 -73.8649 -103.181 -4389.56 2.90999 -76.2219 -3.18708 -3974.88 ENERGY: 3166 2612.0248 3629.1145 5547.1526 9.7600 -91163.5674 2443.0371 0.0000 0.0000 0.0000 -76922.4784 0.0000 -76922.4784 -76922.4784 0.0000 -4260.3389 -4248.7522 329585.6008 -4260.3389 -4248.7522 LINE MINIMIZER BRACKET: DX 0.00057905 0.0011581 DU -0.354779 3.10028 DUDX -1583.65 523.276 4763.1 PRESSURE: 3167 -4381.48 -100.28 -71.0379 -100.28 -4393.41 0.17765 -71.0379 0.17765 -3983.67 GPRESSURE: 3167 -4381.65 -101.692 -68.6685 -102.289 -4389.32 3.81065 -72.3776 -1.35651 -3978.08 ENERGY: 3167 2604.6461 3625.9446 5547.2764 9.7342 -91153.1140 2439.8920 0.0000 0.0000 0.0000 -76925.6207 0.0000 -76925.6207 -76925.6207 0.0000 -4252.8541 -4249.6842 329585.6008 -4252.8541 -4249.6842 LINE MINIMIZER BRACKET: DX 0.000445682 0.000133368 DU -0.396774 0.0419952 DUDX -1583.65 37.3074 523.276 PRESSURE: 3168 -4381.24 -100.233 -70.9635 -100.233 -4393.17 0.225432 -70.9635 0.225432 -3983.66 GPRESSURE: 3168 -4381.67 -101.584 -68.4884 -102.264 -4389.33 3.86216 -72.2432 -1.27374 -3978.2 ENERGY: 3168 2604.4708 3625.8562 5547.2815 9.7340 -91152.7695 2439.7943 0.0000 0.0000 0.0000 -76925.6326 0.0000 -76925.6326 -76925.6326 0.0000 -4252.6885 -4249.7321 329585.6008 -4252.6885 -4249.7321 LINE MINIMIZER BRACKET: DX 0.000401114 4.45682e-05 DU -0.4087 0.0119264 DUDX -1583.65 -124.871 37.3074 PRESSURE: 3169 -4381.28 -100.239 -70.9772 -100.239 -4393.21 0.219755 -70.9772 0.219755 -3983.67 GPRESSURE: 3169 -4381.67 -101.6 -68.5186 -102.266 -4389.32 3.85594 -72.2668 -1.28514 -3978.19 ENERGY: 3169 2604.4984 3625.8702 5547.2807 9.7340 -91152.8282 2439.8098 0.0000 0.0000 0.0000 -76925.6351 0.0000 -76925.6351 -76925.6351 0.0000 -4252.7191 -4249.7292 329585.6008 -4252.7191 -4249.7292 LINE MINIMIZER BRACKET: DX 7.09005e-06 3.74782e-05 DU -0.00252222 0.0144487 DUDX -124.871 -99.0629 37.3074 PRESSURE: 3170 -4381.3 -100.239 -70.9786 -100.239 -4393.23 0.215092 -70.9786 0.215092 -3983.66 GPRESSURE: 3170 -4381.67 -101.605 -68.5288 -102.265 -4389.32 3.85079 -72.2728 -1.29284 -3978.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170 2604.5133 3625.8778 5547.2803 9.7340 -91152.8561 2439.8182 0.0000 0.0000 0.0000 -76925.6326 0.0000 -76925.6326 -76925.6326 0.0000 -4252.7312 -4249.7230 329585.6008 -4252.7312 -4249.7230 LINE MINIMIZER BRACKET: DX 7.09005e-06 3.8308e-06 DU -0.00252222 0.00253616 DUDX -124.871 -99.0629 -85.0993 PRESSURE: 3171 -4381.28 -100.239 -70.9772 -100.239 -4393.21 0.219757 -70.9772 0.219757 -3983.67 GPRESSURE: 3171 -4381.67 -101.6 -68.5186 -102.266 -4389.32 3.85594 -72.2668 -1.28514 -3978.19 ENERGY: 3171 2604.4984 3625.8702 5547.2807 9.7340 -91152.8282 2439.8098 0.0000 0.0000 0.0000 -76925.6351 0.0000 -76925.6351 -76925.6351 0.0000 -4252.7191 -4249.7292 329585.6008 -4252.7191 -4249.7292 LINE MINIMIZER REDUCING GRADIENT FROM 3977.25 TO 3.97725 PRESSURE: 3172 -4382.27 -100.053 -68.9584 -100.053 -4393.59 -1.04179 -68.9584 -1.04179 -3984.19 GPRESSURE: 3172 -4381.09 -102.312 -68.772 -102.029 -4389.87 2.9606 -71.0486 -2.40549 -3980.37 ENERGY: 3172 2604.7879 3626.6357 5547.1518 9.6883 -91156.2809 2440.7584 0.0000 0.0000 0.0000 -76927.2587 0.0000 -76927.2587 -76927.2587 0.0000 -4253.3495 -4250.4417 329585.6008 -4253.3495 -4250.4417 PRESSURE: 3173 -4384.03 -99.8621 -66.9714 -99.8621 -4395.03 -2.32977 -66.9714 -2.32977 -3985.57 GPRESSURE: 3173 -4380.36 -103.018 -69.0521 -101.778 -4390.58 2.0306 -69.8541 -3.56093 -3982.51 ENERGY: 3173 2605.8460 3627.6787 5547.0378 9.6587 -91159.7617 2441.8308 0.0000 0.0000 0.0000 -76927.7097 0.0000 -76927.7097 -76927.7097 0.0000 -4254.8784 -4251.1479 329585.6008 -4254.8784 -4251.1479 PRESSURE: 3174 -4390.67 -99.4127 -63.0091 -99.4127 -4400.58 -4.88984 -63.0091 -4.88984 -3991.27 GPRESSURE: 3174 -4379.24 -104.362 -69.5788 -101.173 -4391.94 0.15673 -67.4328 -5.86735 -3987.09 ENERGY: 3174 2610.2765 3630.5979 5546.8546 9.6474 -91166.9985 2444.3618 0.0000 0.0000 0.0000 -76925.2603 0.0000 -76925.2603 -76925.2603 0.0000 -4260.8416 -4252.7527 329585.6008 -4260.8416 -4252.7527 LINE MINIMIZER BRACKET: DX 0.000562205 0.00112441 DU -0.450978 2.44939 DUDX -1931.38 122.645 4264.41 PRESSURE: 3175 -4383.79 -99.8885 -67.1534 -99.8885 -4394.84 -2.19129 -67.1534 -2.19129 -3985.39 GPRESSURE: 3175 -4380.41 -102.956 -69.0072 -101.81 -4390.5 2.13572 -69.9585 -3.43543 -3982.29 ENERGY: 3175 2605.7056 3627.5619 5547.0485 9.6609 -91159.4040 2441.7179 0.0000 0.0000 0.0000 -76927.7092 0.0000 -76927.7092 -76927.7092 0.0000 -4254.6755 -4251.0680 329585.6008 -4254.6755 -4251.0680 LINE MINIMIZER BRACKET: DX 5.62205e-05 0.00112441 DU -0.000507212 2.44939 DUDX -83.3295 122.645 4264.41 PRESSURE: 3176 -4383.91 -99.8769 -67.0599 -99.8769 -4394.94 -2.26703 -67.0599 -2.26703 -3985.48 GPRESSURE: 3176 -4380.38 -102.992 -69.0346 -101.795 -4390.53 2.07805 -69.9059 -3.50416 -3982.41 ENERGY: 3176 2605.7797 3627.6240 5547.0427 9.6597 -91159.5912 2441.7781 0.0000 0.0000 0.0000 -76927.7070 0.0000 -76927.7070 -76927.7070 0.0000 -4254.7781 -4251.1060 329585.6008 -4254.7781 -4251.1060 LINE MINIMIZER BRACKET: DX 2.61841e-05 0.00112441 DU -0.0026906 2.44939 DUDX 26.6829 122.645 4264.41 PRESSURE: 3177 -4384.03 -99.8621 -66.9714 -99.8621 -4395.03 -2.32977 -66.9714 -2.32977 -3985.57 GPRESSURE: 3177 -4380.36 -103.018 -69.0521 -101.778 -4390.58 2.03059 -69.8541 -3.56093 -3982.51 ENERGY: 3177 2605.8460 3627.6787 5547.0378 9.6587 -91159.7617 2441.8308 0.0000 0.0000 0.0000 -76927.7097 0.0000 -76927.7097 -76927.7097 0.0000 -4254.8784 -4251.1479 329585.6008 -4254.8784 -4251.1479 LINE MINIMIZER REDUCING GRADIENT FROM 3780.49 TO 3.78049 PRESSURE: 3178 -4381.28 -99.1098 -67.2811 -99.1098 -4388.02 -1.09515 -67.2811 -1.09515 -3984.05 GPRESSURE: 3178 -4379.64 -102.522 -70.4836 -100.445 -4388.74 2.36295 -69.3298 -3.08731 -3983.96 ENERGY: 3178 2604.0519 3627.8458 5546.9496 9.6290 -91160.3100 2442.6388 0.0000 0.0000 0.0000 -76929.1949 0.0000 -76929.1949 -76929.1949 0.0000 -4251.1175 -4250.7812 329585.6008 -4251.1175 -4250.7812 PRESSURE: 3179 -4379.42 -98.4033 -67.5902 -98.4033 -4381.86 0.202846 -67.5902 0.202846 -3983.51 GPRESSURE: 3179 -4378.88 -102.064 -71.8993 -99.1466 -4386.83 2.72686 -68.7886 -2.57643 -3985.5 ENERGY: 3179 2603.1751 3628.2992 5546.8758 9.6140 -91160.8708 2443.5725 0.0000 0.0000 0.0000 -76929.3343 0.0000 -76929.3343 -76929.3343 0.0000 -4248.2621 -4250.4026 329585.6008 -4248.2621 -4250.4026 PRESSURE: 3180 -4378.51 -96.97 -68.4262 -96.97 -4372.48 2.80411 -68.4262 2.80411 -3985.32 GPRESSURE: 3180 -4377.42 -101.11 -74.8894 -96.5021 -4383.24 3.38576 -67.86 -1.6182 -3988.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180 2604.1789 3630.0648 5546.7718 9.6282 -91162.1854 2445.8314 0.0000 0.0000 0.0000 -76925.7102 0.0000 -76925.7102 -76925.7102 0.0000 -4245.4360 -4249.7814 329585.6008 -4245.4360 -4249.7814 LINE MINIMIZER BRACKET: DX 0.000555643 0.00111129 DU -0.139397 3.62406 DUDX -1428.91 929.789 5677.57 PRESSURE: 3181 -4380.02 -98.6565 -67.4471 -98.6565 -4384.09 -0.323657 -67.4471 -0.323657 -3983.55 GPRESSURE: 3181 -4379.16 -102.219 -71.3236 -99.6342 -4387.5 2.56952 -68.9839 -2.79207 -3984.83 ENERGY: 3181 2603.4108 3628.0865 5546.9031 9.6181 -91160.5981 2443.1896 0.0000 0.0000 0.0000 -76929.3900 0.0000 -76929.3900 -76929.3900 0.0000 -4249.2195 -4250.4951 329585.6008 -4249.2195 -4250.4951 LINE MINIMIZER BRACKET: DX 0.000336855 0.000218788 DU -0.195082 0.0556851 DUDX -1428.91 0.156083 929.789 LINE MINIMIZER REDUCING GRADIENT FROM 3228.04 TO 3.22804 PRESSURE: 3182 -4378.98 -101.196 -68.8173 -101.196 -4379.87 -0.747899 -68.8173 -0.747899 -3976.71 GPRESSURE: 3182 -4379.63 -104.498 -73.1 -101.517 -4386.16 1.06489 -69.2812 -3.84425 -3980.31 ENERGY: 3182 2601.8724 3627.3951 5546.8819 9.6048 -91160.3446 2443.7236 0.0000 0.0000 0.0000 -76930.8669 0.0000 -76930.8669 -76930.8669 0.0000 -4245.1879 -4248.7009 329585.6008 -4245.1879 -4248.7009 PRESSURE: 3183 -4378.59 -103.705 -70.2748 -103.705 -4376.36 -1.24596 -70.2748 -1.24596 -3970.58 GPRESSURE: 3183 -4379.97 -106.738 -74.9486 -103.353 -4384.76 -0.52946 -69.6469 -4.98576 -3975.76 ENERGY: 3183 2601.0938 3626.9528 5546.8726 9.6056 -91160.0418 2444.3586 0.0000 0.0000 0.0000 -76931.1584 0.0000 -76931.1584 -76931.1584 0.0000 -4241.8436 -4246.8323 329585.6008 -4241.8436 -4246.8323 PRESSURE: 3184 -4380.25 -108.623 -73.2173 -108.623 -4371.61 -2.22074 -73.2173 -2.22074 -3960.74 GPRESSURE: 3184 -4380.84 -111.11 -78.6326 -106.873 -4381.9 -3.75098 -70.3554 -7.29002 -3966.79 ENERGY: 3184 2601.8159 3626.8157 5546.8906 9.6498 -91159.5673 2445.9406 0.0000 0.0000 0.0000 -76928.4547 0.0000 -76928.4547 -76928.4547 0.0000 -4237.5339 -4243.1763 329585.6008 -4237.5339 -4243.1763 LINE MINIMIZER BRACKET: DX 0.000604445 0.00120889 DU -0.291468 2.70362 DUDX -1414.76 401.055 4046.11 PRESSURE: 3185 -4378.6 -103.146 -69.963 -103.146 -4377.08 -1.13401 -69.963 -1.13401 -3971.87 GPRESSURE: 3185 -4379.88 -106.24 -74.5491 -102.948 -4385.08 -0.167707 -69.5858 -4.72617 -3976.75 ENERGY: 3185 2601.2039 3627.0313 5546.8737 9.6042 -91160.0913 2444.2054 0.0000 0.0000 0.0000 -76931.1727 0.0000 -76931.1727 -76931.1727 0.0000 -4242.5151 -4247.2355 329585.6008 -4242.5151 -4247.2355 LINE MINIMIZER BRACKET: DX 0.000467218 0.000137228 DU -0.305827 0.0143591 DUDX -1414.76 -11.3945 401.055 PRESSURE: 3186 -4378.58 -103.206 -70.0008 -103.206 -4377 -1.14863 -70.0008 -1.14863 -3971.74 GPRESSURE: 3186 -4379.88 -106.295 -74.5961 -102.993 -4385.04 -0.207347 -69.599 -4.75525 -3976.65 ENERGY: 3186 2601.1911 3627.0229 5546.8735 9.6043 -91160.0812 2444.2205 0.0000 0.0000 0.0000 -76931.1688 0.0000 -76931.1688 -76931.1688 0.0000 -4242.4402 -4247.1891 329585.6008 -4242.4402 -4247.1891 LINE MINIMIZER BRACKET: DX 0.000467218 1.37228e-05 DU -0.305827 0.00390548 DUDX -1414.76 -11.3945 29.8117 PRESSURE: 3187 -4378.59 -103.154 -69.9653 -103.154 -4377.08 -1.13582 -69.9653 -1.13582 -3971.86 GPRESSURE: 3187 -4379.88 -106.248 -74.5523 -102.955 -4385.07 -0.171978 -69.5854 -4.7294 -3976.74 ENERGY: 3187 2601.2026 3627.0305 5546.8737 9.6042 -91160.0909 2444.2069 0.0000 0.0000 0.0000 -76931.1730 0.0000 -76931.1730 -76931.1730 0.0000 -4242.5083 -4247.2315 329585.6008 -4242.5083 -4247.2315 LINE MINIMIZER BRACKET: DX 1.37228e-06 1.23505e-05 DU -0.000277284 0.00418276 DUDX -11.3945 -7.29039 29.8117 PRESSURE: 3188 -4378.59 -103.158 -69.9701 -103.158 -4377.07 -1.13693 -69.9701 -1.13693 -3971.84 GPRESSURE: 3188 -4379.87 -106.252 -74.558 -102.958 -4385.07 -0.175357 -69.5879 -4.73162 -3976.73 ENERGY: 3188 2601.2014 3627.0297 5546.8736 9.6042 -91160.0874 2444.2083 0.0000 0.0000 0.0000 -76931.1700 0.0000 -76931.1700 -76931.1700 0.0000 -4242.4986 -4247.2242 329585.6008 -4242.4986 -4247.2242 LINE MINIMIZER BRACKET: DX 1.37228e-06 1.23505e-06 DU -0.000277284 0.00294318 DUDX -11.3945 -7.29039 -3.57202 PRESSURE: 3189 -4378.59 -103.154 -69.9653 -103.154 -4377.08 -1.13582 -69.9653 -1.13582 -3971.86 GPRESSURE: 3189 -4379.88 -106.248 -74.5523 -102.955 -4385.07 -0.171968 -69.5854 -4.72939 -3976.74 ENERGY: 3189 2601.2026 3627.0305 5546.8737 9.6042 -91160.0909 2444.2069 0.0000 0.0000 0.0000 -76931.1730 0.0000 -76931.1730 -76931.1730 0.0000 -4242.5083 -4247.2315 329585.6008 -4242.5083 -4247.2315 LINE MINIMIZER REDUCING GRADIENT FROM 3238.12 TO 3.23812 PRESSURE: 3190 -4383.87 -102.862 -68.0465 -102.862 -4382.99 -2.32111 -68.0465 -2.32111 -3977.06 GPRESSURE: 3190 -4380.97 -105.887 -73.6945 -102.672 -4385.21 -0.680256 -67.6905 -4.62454 -3978.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3190 2602.2077 3626.6347 5546.8497 9.6246 -91162.8073 2444.8609 0.0000 0.0000 0.0000 -76932.6297 0.0000 -76932.6297 -76932.6297 0.0000 -4247.9762 -4248.3203 329585.6008 -4247.9762 -4248.3203 PRESSURE: 3191 -4389.74 -102.6 -66.1906 -102.6 -4389.69 -3.45343 -66.1906 -3.45343 -3982.9 GPRESSURE: 3191 -4381.89 -105.561 -72.8861 -102.415 -4385.36 -1.16444 -65.8317 -4.48566 -3980.72 ENERGY: 3191 2603.9249 3626.4670 5546.8386 9.6597 -91165.4607 2445.6139 0.0000 0.0000 0.0000 -76932.9566 0.0000 -76932.9566 -76932.9566 0.0000 -4254.1089 -4249.3228 329585.6008 -4254.1089 -4249.3228 PRESSURE: 3192 -4403.9 -102.22 -62.5456 -102.22 -4405.36 -5.80966 -62.5456 -5.80966 -3997.25 GPRESSURE: 3192 -4383.91 -105.062 -71.301 -102.04 -4385.65 -2.29468 -62.1407 -4.36506 -3985.01 ENERGY: 3192 2609.5001 3626.8159 5546.8545 9.7740 -91170.9868 2447.4253 0.0000 0.0000 0.0000 -76930.6170 0.0000 -76930.6170 -76930.6170 0.0000 -4268.8400 -4251.5216 329585.6008 -4268.8400 -4251.5216 LINE MINIMIZER BRACKET: DX 0.000595507 0.00119101 DU -0.326899 2.33957 DUDX -1510.92 220.407 3700.88 PRESSURE: 3193 -4388.86 -102.647 -66.4654 -102.647 -4388.69 -3.29191 -66.4654 -3.29191 -3982.02 GPRESSURE: 3193 -4381.76 -105.617 -73.0114 -102.461 -4385.35 -1.09586 -66.1072 -4.50518 -3980.45 ENERGY: 3193 2603.6352 3626.4770 5546.8394 9.6538 -91165.0868 2445.4998 0.0000 0.0000 0.0000 -76932.9815 0.0000 -76932.9815 -76932.9815 0.0000 -4253.1924 -4249.1881 329585.6008 -4253.1924 -4249.1881 LINE MINIMIZER BRACKET: DX 0.000510205 8.53019e-05 DU -0.351811 0.0249121 DUDX -1510.92 -27.9918 220.407 PRESSURE: 3194 -4388.94 -102.64 -66.4377 -102.64 -4388.79 -3.30187 -66.4377 -3.30187 -3982.1 GPRESSURE: 3194 -4381.77 -105.608 -72.9989 -102.453 -4385.35 -1.0964 -66.0793 -4.49689 -3980.46 ENERGY: 3194 2603.6635 3626.4758 5546.8393 9.6544 -91165.1176 2445.5111 0.0000 0.0000 0.0000 -76932.9735 0.0000 -76932.9735 -76932.9735 0.0000 -4253.2757 -4249.1937 329585.6008 -4253.2757 -4249.1937 LINE MINIMIZER BRACKET: DX 0.000510205 8.53019e-06 DU -0.351811 0.00802878 DUDX -1510.92 -27.9918 -3.19497 PRESSURE: 3195 -4388.86 -102.647 -66.4654 -102.647 -4388.69 -3.29191 -66.4654 -3.29191 -3982.02 GPRESSURE: 3195 -4381.76 -105.617 -73.0114 -102.461 -4385.35 -1.09586 -66.1072 -4.50518 -3980.45 ENERGY: 3195 2603.6352 3626.4770 5546.8394 9.6538 -91165.0868 2445.4998 0.0000 0.0000 0.0000 -76932.9816 0.0000 -76932.9816 -76932.9816 0.0000 -4253.1924 -4249.1881 329585.6008 -4253.1924 -4249.1881 LINE MINIMIZER REDUCING GRADIENT FROM 3785.69 TO 3.78569 PRESSURE: 3196 -4393.57 -100.585 -67.4654 -100.585 -4394.67 -3.87685 -67.4654 -3.87685 -3988.39 GPRESSURE: 3196 -4382.2 -102.867 -73.9208 -100.237 -4384.62 -1.55952 -66.3494 -3.94813 -3981.52 ENERGY: 3196 2605.3157 3626.3636 5546.8142 9.6648 -91168.8215 2446.1450 0.0000 0.0000 0.0000 -76934.5182 0.0000 -76934.5182 -76934.5182 0.0000 -4258.8759 -4249.4466 329585.6008 -4258.8759 -4249.4466 PRESSURE: 3197 -4399.13 -98.5892 -68.4817 -98.5892 -4401.64 -4.47033 -68.4817 -4.47033 -3995.71 GPRESSURE: 3197 -4382.62 -100.194 -74.8316 -98.0818 -4384 -2.06002 -66.5864 -3.42463 -3982.67 ENERGY: 3197 2607.6957 3626.4746 5546.8003 9.6854 -91172.6372 2446.9032 0.0000 0.0000 0.0000 -76935.0781 0.0000 -76935.0781 -76935.0781 0.0000 -4265.4913 -4249.7657 329585.6008 -4265.4913 -4249.7657 PRESSURE: 3198 -4412.96 -94.5629 -70.6514 -94.5629 -4418.14 -5.48217 -70.6514 -5.48217 -4012.93 GPRESSURE: 3198 -4383.56 -94.8201 -76.7385 -93.732 -4382.69 -2.97963 -67.1208 -2.31152 -3984.94 ENERGY: 3198 2614.5626 3627.3710 5546.8061 9.7553 -91180.3737 2448.7693 0.0000 0.0000 0.0000 -76933.1094 0.0000 -76933.1094 -76933.1094 0.0000 -4281.3450 -4250.3968 329585.6008 -4281.3450 -4250.3968 LINE MINIMIZER BRACKET: DX 0.000547467 0.00109493 DU -0.559901 1.96873 DUDX -1933.41 -73.8544 3676.35 PRESSURE: 3199 -4400.36 -98.1925 -68.696 -98.1925 -4403.14 -4.60725 -68.696 -4.60725 -3997.3 GPRESSURE: 3199 -4382.72 -99.6649 -75.0232 -97.653 -4383.88 -2.18287 -66.6426 -3.34268 -3982.93 ENERGY: 3199 2608.2557 3626.5238 5546.7988 9.6907 -91173.4163 2447.0686 0.0000 0.0000 0.0000 -76935.0787 0.0000 -76935.0787 -76935.0787 0.0000 -4266.9332 -4249.8443 329585.6008 -4266.9332 -4249.8443 LINE MINIMIZER BRACKET: DX 0.000109493 0.000985441 DU -0.000585233 1.96931 DUDX -73.8544 299.127 3676.35 PRESSURE: 3200 -4399.74 -98.3953 -68.5777 -98.3953 -4402.39 -4.53343 -68.5777 -4.53343 -3996.53 GPRESSURE: 3200 -4382.66 -99.9335 -74.9158 -97.8716 -4383.93 -2.11628 -66.6026 -3.37495 -3982.82 TIMING: 3200 CPU: 31.8921, 0.00960932/step Wall: 31.8921, 0.00960934/step, 0.00213541 hours remaining, 3640.230469 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 2607.9771 3626.4985 5546.7995 9.6880 -91173.0320 2446.9868 0.0000 0.0000 0.0000 -76935.0821 0.0000 -76935.0821 -76935.0821 0.0000 -4266.2188 -4249.8040 329585.6008 -4266.2188 -4249.8040 LINE MINIMIZER BRACKET: DX 5.57078e-05 5.37857e-05 DU -0.00401696 0.00343172 DUDX -73.8544 115.877 299.127 PRESSURE: 3201 -4399.56 -98.4581 -68.5355 -98.4581 -4402.18 -4.51404 -68.5355 -4.51404 -3996.28 GPRESSURE: 3201 -4382.66 -100.017 -74.8781 -97.9393 -4383.98 -2.09801 -66.5857 -3.3908 -3982.78 ENERGY: 3201 2607.8896 3626.4909 5546.7997 9.6872 -91172.9232 2446.9609 0.0000 0.0000 0.0000 -76935.0949 0.0000 -76935.0949 -76935.0949 0.0000 -4266.0087 -4249.8073 329585.6008 -4266.0087 -4249.8073 LINE MINIMIZER BRACKET: DX 3.85381e-05 1.71697e-05 DU -0.0167875 0.0127706 DUDX -73.8544 57.4394 115.877 PRESSURE: 3202 -4399.53 -98.4745 -68.5306 -98.4745 -4402.13 -4.50763 -68.5306 -4.50763 -3996.23 GPRESSURE: 3202 -4382.67 -100.038 -74.8739 -97.9569 -4383.99 -2.09183 -66.5864 -3.39219 -3982.78 ENERGY: 3202 2607.8700 3626.4892 5546.7998 9.6870 -91172.9018 2446.9551 0.0000 0.0000 0.0000 -76935.1007 0.0000 -76935.1007 -76935.1007 0.0000 -4265.9653 -4249.8119 329585.6008 -4265.9653 -4249.8119 LINE MINIMIZER BRACKET: DX 3.46843e-05 3.85381e-06 DU -0.0225889 0.00580138 DUDX -73.8544 44.3155 57.4394 PRESSURE: 3203 -4399.48 -98.4849 -68.5249 -98.4849 -4402.08 -4.50888 -68.5249 -4.50888 -3996.17 GPRESSURE: 3203 -4382.66 -100.052 -74.8688 -97.9679 -4383.99 -2.09378 -66.5858 -3.40039 -3982.76 ENERGY: 3203 2607.8525 3626.4877 5546.7998 9.6869 -91172.8705 2446.9499 0.0000 0.0000 0.0000 -76935.0937 0.0000 -76935.0937 -76935.0937 0.0000 -4265.9120 -4249.8015 329585.6008 -4265.9120 -4249.8015 LINE MINIMIZER BRACKET: DX 3.46843e-06 3.85381e-06 DU -0.00695273 0.00580138 DUDX 32.484 44.3155 57.4394 PRESSURE: 3204 -4399.53 -98.4745 -68.5306 -98.4745 -4402.13 -4.50763 -68.5306 -4.50763 -3996.23 GPRESSURE: 3204 -4382.67 -100.038 -74.8739 -97.9569 -4383.99 -2.09184 -66.5864 -3.39219 -3982.78 ENERGY: 3204 2607.8700 3626.4892 5546.7998 9.6870 -91172.9018 2446.9551 0.0000 0.0000 0.0000 -76935.1007 0.0000 -76935.1007 -76935.1007 0.0000 -4265.9653 -4249.8119 329585.6008 -4265.9653 -4249.8119 LINE MINIMIZER REDUCING GRADIENT FROM 4050.79 TO 4.05079 PRESSURE: 3205 -4395.57 -100.173 -69.7165 -100.173 -4396.83 -4.83623 -69.7165 -4.83623 -3987.6 GPRESSURE: 3205 -4383.15 -101.051 -74.5666 -99.7135 -4382.12 -4.32115 -65.9958 -3.78198 -3975.34 ENERGY: 3205 2607.0592 3625.7947 5546.7799 9.6685 -91173.1769 2447.2880 0.0000 0.0000 0.0000 -76936.5866 0.0000 -76936.5866 -76936.5866 0.0000 -4260.0028 -4246.8680 329585.6008 -4260.0028 -4246.8680 PRESSURE: 3206 -4392.69 -101.942 -70.8903 -101.942 -4392.58 -5.13438 -70.8903 -5.13438 -3979.93 GPRESSURE: 3206 -4383.75 -102.141 -74.2354 -101.533 -4380.36 -6.54834 -65.3722 -4.16926 -3967.91 ENERGY: 3206 2607.1036 3625.3461 5546.7723 9.6612 -91173.5358 2447.7452 0.0000 0.0000 0.0000 -76936.9073 0.0000 -76936.9073 -76936.9073 0.0000 -4255.0650 -4244.0060 329585.6008 -4255.0650 -4244.0060 PRESSURE: 3207 -4389.83 -105.48 -73.3319 -105.48 -4386.71 -5.56361 -73.3319 -5.56361 -3967.54 GPRESSURE: 3207 -4385.09 -104.351 -73.616 -105.172 -4376.6 -10.9219 -64.1788 -4.86295 -3953.13 ENERGY: 3207 2609.7637 3625.1880 5546.7940 9.6799 -91174.3166 2449.0466 0.0000 0.0000 0.0000 -76933.8443 0.0000 -76933.8443 -76933.8443 0.0000 -4248.0291 -4238.2730 329585.6008 -4248.0291 -4238.2730 LINE MINIMIZER BRACKET: DX 0.000521224 0.00104245 DU -0.320744 3.063 DUDX -1738.91 581.38 5255.13 PRESSURE: 3208 -4393.26 -101.52 -70.6173 -101.52 -4393.52 -5.04197 -70.6173 -5.04197 -3981.7 GPRESSURE: 3208 -4383.56 -101.882 -74.3286 -101.1 -4380.77 -5.98396 -65.5378 -4.0538 -3969.7 ENERGY: 3208 2607.0142 3625.4324 5546.7731 9.6619 -91173.4299 2447.6225 0.0000 0.0000 0.0000 -76936.9258 0.0000 -76936.9258 -76936.9258 0.0000 -4256.1573 -4244.6807 329585.6008 -4256.1573 -4244.6807 LINE MINIMIZER BRACKET: DX 0.000394618 0.000126605 DU -0.339195 0.0184509 DUDX -1738.91 16.9585 581.38 PRESSURE: 3209 -4393.47 -101.388 -70.5088 -101.388 -4393.83 -5.02301 -70.5088 -5.02301 -3982.23 GPRESSURE: 3209 -4383.53 -101.802 -74.3345 -100.964 -4380.92 -5.8187 -65.5645 -4.02591 -3970.24 ENERGY: 3209 2606.9966 3625.4623 5546.7734 9.6623 -91173.3986 2447.5858 0.0000 0.0000 0.0000 -76936.9181 0.0000 -76936.9181 -76936.9181 0.0000 -4256.5109 -4244.8927 329585.6008 -4256.5109 -4244.8927 LINE MINIMIZER BRACKET: DX 3.94618e-05 0.000126605 DU -0.0076805 0.0184509 DUDX -158.932 16.9585 581.38 PRESSURE: 3210 -4393.28 -101.502 -70.6026 -101.502 -4393.54 -5.03771 -70.6026 -5.03771 -3981.74 GPRESSURE: 3210 -4383.56 -101.87 -74.3257 -101.081 -4380.78 -5.96459 -65.5365 -4.04818 -3969.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3210 2607.0122 3625.4354 5546.7731 9.6620 -91173.4227 2447.6188 0.0000 0.0000 0.0000 -76936.9213 0.0000 -76936.9213 -76936.9213 0.0000 -4256.1878 -4244.6969 329585.6008 -4256.1878 -4244.6969 LINE MINIMIZER BRACKET: DX 3.94618e-06 0.000126605 DU -0.0044944 0.0184509 DUDX -0.635387 16.9585 581.38 LINE MINIMIZER REDUCING GRADIENT FROM 3493.85 TO 3.49385 PRESSURE: 3211 -4383.02 -100.751 -69.9154 -100.751 -4382.23 -5.53976 -69.9154 -5.53976 -3973.1 GPRESSURE: 3211 -4383.04 -101.431 -72.4817 -101.373 -4379.2 -7.95988 -64.0057 -4.27497 -3968.63 ENERGY: 3211 2604.4592 3624.7543 5546.7127 9.6581 -91171.8713 2447.9678 0.0000 0.0000 0.0000 -76938.3193 0.0000 -76938.3193 -76938.3193 0.0000 -4246.1139 -4243.6241 329585.6008 -4246.1139 -4243.6241 PRESSURE: 3212 -4373.55 -99.9389 -69.2363 -99.9389 -4371.7 -6.03353 -69.2363 -6.03353 -3965.28 GPRESSURE: 3212 -4382.5 -100.931 -70.6266 -101.596 -4377.6 -9.96192 -62.4538 -4.5077 -3967.52 ENERGY: 3212 2602.6997 3624.2956 5546.6623 9.6656 -91170.3236 2448.4213 0.0000 0.0000 0.0000 -76938.5789 0.0000 -76938.5789 -76938.5789 0.0000 -4236.8418 -4242.5411 329585.6008 -4236.8418 -4242.5411 PRESSURE: 3213 -4357.29 -98.4607 -68.0383 -98.4607 -4353.18 -6.98161 -68.0383 -6.98161 -3952.31 GPRESSURE: 3213 -4381.69 -100.075 -67.0206 -102.156 -4374.5 -13.9638 -59.4444 -4.96707 -3965.55 ENERGY: 3213 2601.5612 3624.0460 5546.5917 9.7153 -91167.4362 2449.6538 0.0000 0.0000 0.0000 -76935.8683 0.0000 -76935.8683 -76935.8683 0.0000 -4220.9247 -4240.5816 329585.6008 -4220.9247 -4240.5816 LINE MINIMIZER BRACKET: DX 0.000560139 0.00112028 DU -0.259565 2.71057 DUDX -1513.52 470.512 4457.19 PRESSURE: 3214 -4375.85 -100.141 -69.4241 -100.141 -4374.28 -5.92474 -69.4241 -5.92474 -3967.19 GPRESSURE: 3214 -4382.63 -101.055 -71.1131 -101.537 -4378.01 -9.47272 -62.8619 -4.46427 -3967.82 ENERGY: 3214 2603.0682 3624.3902 5546.6741 9.6626 -91170.7163 2448.2971 0.0000 0.0000 0.0000 -76938.6241 0.0000 -76938.6241 -76938.6241 0.0000 -4239.1059 -4242.8191 329585.6008 -4239.1059 -4242.8191 LINE MINIMIZER BRACKET: DX 0.000419037 0.000141102 DU -0.304803 0.0452378 DUDX -1513.52 -29.8172 470.512 PRESSURE: 3215 -4375.63 -100.112 -69.4111 -100.112 -4374.02 -5.93756 -69.4111 -5.93756 -3966.99 GPRESSURE: 3215 -4382.62 -101.034 -71.069 -101.535 -4377.97 -9.52448 -62.8259 -4.47035 -3967.79 ENERGY: 3215 2603.0291 3624.3801 5546.6729 9.6629 -91170.6799 2448.3092 0.0000 0.0000 0.0000 -76938.6257 0.0000 -76938.6257 -76938.6257 0.0000 -4238.8805 -4242.7952 329585.6008 -4238.8805 -4242.7952 LINE MINIMIZER BRACKET: DX 1.41102e-05 0.000126992 DU -0.00160993 0.0468477 DUDX -29.8172 20.1812 470.512 PRESSURE: 3216 -4375.64 -100.116 -69.409 -100.116 -4374.05 -5.93637 -69.409 -5.93637 -3967.01 GPRESSURE: 3216 -4382.62 -101.037 -71.07 -101.536 -4377.98 -9.5197 -62.8261 -4.46993 -3967.79 ENERGY: 3216 2603.0330 3624.3811 5546.6730 9.6629 -91170.6812 2448.3080 0.0000 0.0000 0.0000 -76938.6232 0.0000 -76938.6232 -76938.6232 0.0000 -4238.9002 -4242.7949 329585.6008 -4238.9002 -4242.7949 LINE MINIMIZER BRACKET: DX 1.41102e-06 0.000126992 DU -0.00250462 0.0468477 DUDX 15.1778 20.1812 470.512 PRESSURE: 3217 -4375.63 -100.112 -69.4111 -100.112 -4374.02 -5.93756 -69.4111 -5.93756 -3966.99 GPRESSURE: 3217 -4382.62 -101.034 -71.069 -101.535 -4377.97 -9.52448 -62.8259 -4.47036 -3967.79 ENERGY: 3217 2603.0291 3624.3801 5546.6729 9.6629 -91170.6799 2448.3092 0.0000 0.0000 0.0000 -76938.6257 0.0000 -76938.6257 -76938.6257 0.0000 -4238.8805 -4242.7952 329585.6008 -4238.8805 -4242.7952 LINE MINIMIZER REDUCING GRADIENT FROM 3411.25 TO 3.41125 PRESSURE: 3218 -4371.37 -96.7123 -69.3473 -96.7123 -4372.54 -8.4625 -69.3473 -8.4625 -3965.34 GPRESSURE: 3218 -4379.99 -98.2116 -71.1317 -99.3441 -4378.23 -11.6026 -63.1385 -5.61878 -3968.21 ENERGY: 3218 2602.3820 3624.8479 5546.6043 9.6710 -91172.2898 2448.7509 0.0000 0.0000 0.0000 -76940.0336 0.0000 -76940.0336 -76940.0336 0.0000 -4236.4173 -4242.1421 329585.6008 -4236.4173 -4242.1421 PRESSURE: 3219 -4367.96 -93.2993 -69.2966 -93.2993 -4371.93 -10.9558 -69.2966 -10.9558 -3964.61 GPRESSURE: 3219 -4377.43 -95.3856 -71.1871 -97.1401 -4378.58 -13.6561 -63.4383 -6.73709 -3968.8 ENERGY: 3219 2602.3761 3625.5409 5546.5462 9.6885 -91174.0005 2449.2967 0.0000 0.0000 0.0000 -76940.5521 0.0000 -76940.5521 -76940.5521 0.0000 -4234.8314 -4241.6038 329585.6008 -4234.8314 -4241.6038 PRESSURE: 3220 -4363.51 -86.5648 -69.289 -86.5648 -4372.97 -15.9117 -69.289 -15.9117 -3965.39 GPRESSURE: 3220 -4372.38 -89.8359 -71.3487 -92.8167 -4379.24 -17.7333 -64.0618 -8.96577 -3969.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3220 2604.2903 3627.6027 5546.4617 9.7513 -91177.4468 2450.7116 0.0000 0.0000 0.0000 -76938.6291 0.0000 -76938.6291 -76938.6291 0.0000 -4233.9544 -4240.5096 329585.6008 -4233.9544 -4240.5096 LINE MINIMIZER BRACKET: DX 0.000558438 0.00111688 DU -0.518558 1.92301 DUDX -1692.1 32.1304 3502.86 PRESSURE: 3221 -4368.27 -93.645 -69.3203 -93.645 -4371.93 -10.7097 -69.3203 -10.7097 -3964.66 GPRESSURE: 3221 -4377.69 -95.6731 -71.2005 -97.3662 -4378.52 -13.4545 -63.4272 -6.62791 -3968.76 ENERGY: 3221 2602.3478 3625.4615 5546.5515 9.6863 -91173.8281 2449.2374 0.0000 0.0000 0.0000 -76940.5436 0.0000 -76940.5436 -76940.5436 0.0000 -4234.9543 -4241.6557 329585.6008 -4234.9543 -4241.6557 LINE MINIMIZER BRACKET: DX 5.58438e-05 0.00111688 DU -0.00856642 1.92301 DUDX -140.522 32.1304 3502.86 PRESSURE: 3222 -4368 -93.3266 -69.3014 -93.3266 -4371.93 -10.9256 -69.3014 -10.9256 -3964.61 GPRESSURE: 3222 -4377.47 -95.4073 -71.1908 -97.1555 -4378.57 -13.631 -63.4397 -6.7208 -3968.8 ENERGY: 3222 2602.3730 3625.5329 5546.5467 9.6882 -91173.9861 2449.2907 0.0000 0.0000 0.0000 -76940.5545 0.0000 -76940.5545 -76940.5545 0.0000 -4234.8466 -4241.6125 329585.6008 -4234.8466 -4241.6125 LINE MINIMIZER BRACKET: DX 5.02594e-05 5.58438e-06 DU -0.0109774 0.00241101 DUDX -140.522 14.8764 32.1304 PRESSURE: 3223 -4368.03 -93.357 -69.3102 -93.357 -4371.92 -10.9073 -69.3102 -10.9073 -3964.61 GPRESSURE: 3223 -4377.49 -95.4326 -71.1988 -97.1752 -4378.57 -13.6165 -63.4457 -6.71483 -3968.79 ENERGY: 3223 2602.3702 3625.5257 5546.5472 9.6880 -91173.9683 2449.2853 0.0000 0.0000 0.0000 -76940.5518 0.0000 -76940.5518 -76940.5518 0.0000 -4234.8547 -4241.6144 329585.6008 -4234.8547 -4241.6144 LINE MINIMIZER BRACKET: DX 5.02594e-06 5.58438e-06 DU -0.00276008 0.00241101 DUDX -0.655561 14.8764 32.1304 LINE MINIMIZER REDUCING GRADIENT FROM 3396.99 TO 3.39699 PRESSURE: 3224 -4375.11 -95.1971 -68.7879 -95.1971 -4380.66 -12.0276 -68.7879 -12.0276 -3969.17 GPRESSURE: 3224 -4376.93 -97.0692 -71.3512 -99.3234 -4381.7 -14.2374 -63.749 -6.74868 -3966.2 ENERGY: 3224 2604.0412 3626.7907 5546.5032 9.6842 -91178.7792 2449.8481 0.0000 0.0000 0.0000 -76941.9118 0.0000 -76941.9118 -76941.9118 0.0000 -4241.6462 -4241.6114 329585.6008 -4241.6462 -4241.6114 PRESSURE: 3225 -4383.11 -97.0895 -68.2465 -97.0895 -4390.31 -13.1622 -68.2465 -13.1622 -3974.38 GPRESSURE: 3225 -4376.52 -98.7713 -71.4647 -101.525 -4384.99 -14.8572 -64.0024 -6.78684 -3963.52 ENERGY: 3225 2606.4494 3628.2898 5546.4693 9.6868 -91183.6462 2450.5127 0.0000 0.0000 0.0000 -76942.2381 0.0000 -76942.2381 -76942.2381 0.0000 -4249.2673 -4241.6780 329585.6008 -4249.2673 -4241.6780 PRESSURE: 3226 -4401.4 -100.929 -67.2262 -100.929 -4411.81 -15.4417 -67.2262 -15.4417 -3987.14 GPRESSURE: 3226 -4375.7 -102.242 -71.6879 -105.977 -4391.46 -16.0872 -64.499 -6.86186 -3958.21 ENERGY: 3226 2613.4867 3631.9909 5546.4319 9.7112 -91193.3728 2452.1592 0.0000 0.0000 0.0000 -76939.5929 0.0000 -76939.5929 -76939.5929 0.0000 -4266.7824 -4241.7919 329585.6008 -4266.7824 -4241.7919 LINE MINIMIZER BRACKET: DX 0.000555907 0.00111181 DU -0.326318 2.64522 DUDX -1483.47 438.508 4312.77 PRESSURE: 3227 -4381.31 -96.6708 -68.3657 -96.6708 -4388.17 -12.9355 -68.3657 -12.9355 -3973.21 GPRESSURE: 3227 -4376.58 -98.3906 -71.4474 -101.04 -4384.28 -14.7433 -63.9528 -6.79352 -3964.11 ENERGY: 3227 2605.8725 3627.9496 5546.4757 9.6857 -91182.5985 2450.3619 0.0000 0.0000 0.0000 -76942.2530 0.0000 -76942.2530 -76942.2530 0.0000 -4247.5656 -4241.6558 329585.6008 -4247.5656 -4241.6558 LINE MINIMIZER BRACKET: DX 0.000437054 0.000118853 DU -0.341201 0.0148829 DUDX -1483.47 26.9531 438.508 PRESSURE: 3228 -4380.65 -96.5277 -68.4052 -96.5277 -4387.41 -12.8619 -68.4052 -12.8619 -3972.78 GPRESSURE: 3228 -4376.6 -98.2609 -71.4353 -100.873 -4384.04 -14.7106 -63.9322 -6.80621 -3964.31 ENERGY: 3228 2605.6688 3627.8272 5546.4782 9.6854 -91182.2134 2450.3077 0.0000 0.0000 0.0000 -76942.2462 0.0000 -76942.2462 -76942.2462 0.0000 -4246.9487 -4241.6481 329585.6008 -4246.9487 -4241.6481 LINE MINIMIZER BRACKET: DX 4.37054e-05 0.000118853 DU -0.00686731 0.0148829 DUDX -124.362 26.9531 438.508 PRESSURE: 3229 -4381.25 -96.6587 -68.3692 -96.6587 -4388.09 -12.9315 -68.3692 -12.9315 -3973.18 GPRESSURE: 3229 -4376.59 -98.38 -71.4455 -101.026 -4384.25 -14.7431 -63.9505 -6.7984 -3964.13 ENERGY: 3229 2605.8519 3627.9373 5546.4760 9.6857 -91182.5614 2450.3565 0.0000 0.0000 0.0000 -76942.2541 0.0000 -76942.2541 -76942.2541 0.0000 -4247.5053 -4241.6565 329585.6008 -4247.5053 -4241.6565 LINE MINIMIZER BRACKET: DX 3.93349e-05 4.37054e-06 DU -0.00792325 0.00105594 DUDX -124.362 11.8147 26.9531 PRESSURE: 3230 -4381.18 -96.6469 -68.3687 -96.6469 -4388.02 -12.9205 -68.3687 -12.9205 -3973.13 GPRESSURE: 3230 -4376.58 -98.3693 -71.4405 -101.012 -4384.23 -14.736 -63.9449 -6.79507 -3964.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3230 2605.8334 3627.9263 5546.4762 9.6857 -91182.5235 2450.3516 0.0000 0.0000 0.0000 -76942.2505 0.0000 -76942.2505 -76942.2505 0.0000 -4247.4459 -4241.6521 329585.6008 -4247.4459 -4241.6521 LINE MINIMIZER BRACKET: DX 3.93349e-06 4.37054e-06 DU -0.00362613 0.00105594 DUDX -1.81607 11.8147 26.9531 LINE MINIMIZER REDUCING GRADIENT FROM 3259.97 TO 3.25997 PRESSURE: 3231 -4385.25 -96.638 -68.8955 -96.638 -4389.73 -13.0313 -68.8955 -13.0313 -3976.89 GPRESSURE: 3231 -4377.75 -97.9894 -71.708 -100.721 -4385.64 -15.3602 -64.9711 -7.25557 -3966.1 ENERGY: 3231 2606.1782 3628.6817 5546.4052 9.6716 -91185.5486 2451.0234 0.0000 0.0000 0.0000 -76943.5885 0.0000 -76943.5885 -76943.5885 0.0000 -4250.6241 -4243.1649 329585.6008 -4250.6241 -4243.1649 PRESSURE: 3232 -4390.06 -96.6643 -69.3672 -96.6643 -4392.08 -13.16 -69.3672 -13.16 -3981.43 GPRESSURE: 3232 -4378.91 -97.651 -71.9097 -100.468 -4386.98 -15.989 -65.9225 -7.72609 -3968.13 ENERGY: 3232 2607.2340 3629.6564 5546.3433 9.6653 -91188.5648 2451.7938 0.0000 0.0000 0.0000 -76943.8720 0.0000 -76943.8720 -76943.8720 0.0000 -4254.5214 -4244.6720 329585.6008 -4254.5214 -4244.6720 PRESSURE: 3233 -4402 -96.7533 -70.5236 -96.7533 -4399.03 -13.3932 -70.5236 -13.3932 -3992.71 GPRESSURE: 3233 -4381.34 -97.0275 -72.483 -99.9983 -4389.75 -17.186 -67.979 -8.61995 -3972.24 ENERGY: 3233 2611.4824 3632.2627 5546.2469 9.6757 -91194.6695 2453.6417 0.0000 0.0000 0.0000 -76941.3600 0.0000 -76941.3600 -76941.3600 0.0000 -4264.5787 -4247.7742 329585.6008 -4264.5787 -4247.7742 LINE MINIMIZER BRACKET: DX 0.000562088 0.00112418 DU -0.28359 2.51203 DUDX -1438.84 388.038 4063.11 PRESSURE: 3234 -4389 -96.6449 -69.2679 -96.6449 -4391.54 -13.1382 -69.2679 -13.1382 -3980.4 GPRESSURE: 3234 -4378.71 -97.7077 -71.8715 -100.51 -4386.72 -15.8599 -65.7205 -7.6308 -3967.71 ENERGY: 3234 2606.9440 3629.4259 5546.3560 9.6660 -91187.9376 2451.6178 0.0000 0.0000 0.0000 -76943.9280 0.0000 -76943.9280 -76943.9280 0.0000 -4253.6456 -4244.3775 329585.6008 -4253.6456 -4244.3775 LINE MINIMIZER BRACKET: DX 0.000439906 0.000122182 DU -0.339508 0.0559183 DUDX -1438.84 -9.49063 388.038 PRESSURE: 3235 -4389.1 -96.6408 -69.27 -96.6408 -4391.6 -13.1427 -69.27 -13.1427 -3980.5 GPRESSURE: 3235 -4378.72 -97.696 -71.8676 -100.5 -4386.75 -15.8757 -65.733 -7.64321 -3967.75 ENERGY: 3235 2606.9715 3629.4485 5546.3547 9.6659 -91187.9992 2451.6352 0.0000 0.0000 0.0000 -76943.9235 0.0000 -76943.9235 -76943.9235 0.0000 -4253.7303 -4244.4056 329585.6008 -4253.7303 -4244.4056 LINE MINIMIZER BRACKET: DX 0.000439906 1.22182e-05 DU -0.339508 0.00446503 DUDX -1438.84 -9.49063 30.1929 PRESSURE: 3236 -4389.01 -96.6456 -69.269 -96.6456 -4391.54 -13.1388 -69.269 -13.1388 -3980.41 GPRESSURE: 3236 -4378.71 -97.7077 -71.8721 -100.51 -4386.72 -15.8615 -65.7226 -7.63226 -3967.71 ENERGY: 3236 2606.9467 3629.4282 5546.3559 9.6660 -91187.9436 2451.6195 0.0000 0.0000 0.0000 -76943.9274 0.0000 -76943.9274 -76943.9274 0.0000 -4253.6539 -4244.3800 329585.6008 -4253.6539 -4244.3800 LINE MINIMIZER BRACKET: DX 0.000439906 1.22182e-06 DU -0.339508 0.000608083 DUDX -1438.84 -9.49063 -5.51177 PRESSURE: 3237 -4389 -96.6449 -69.2679 -96.6449 -4391.54 -13.1382 -69.2679 -13.1382 -3980.4 GPRESSURE: 3237 -4378.71 -97.7077 -71.8715 -100.51 -4386.72 -15.8599 -65.7205 -7.6308 -3967.71 ENERGY: 3237 2606.9440 3629.4259 5546.3560 9.6660 -91187.9376 2451.6178 0.0000 0.0000 0.0000 -76943.9280 0.0000 -76943.9280 -76943.9280 0.0000 -4253.6456 -4244.3775 329585.6008 -4253.6456 -4244.3775 LINE MINIMIZER REDUCING GRADIENT FROM 3585.64 TO 3.58564 PRESSURE: 3238 -4383.86 -93.6389 -68.5387 -93.6389 -4385.74 -13.2578 -68.5387 -13.2578 -3972.96 GPRESSURE: 3238 -4379.33 -94.8662 -70.3923 -97.5449 -4386.33 -16.0726 -65.1415 -8.40309 -3968.46 ENERGY: 3238 2604.8873 3629.2614 5546.2750 9.6559 -91187.5460 2452.1830 0.0000 0.0000 0.0000 -76945.2834 0.0000 -76945.2834 -76945.2834 0.0000 -4247.5175 -4244.7074 329585.6008 -4247.5175 -4244.7074 PRESSURE: 3239 -4379.55 -90.7125 -67.8161 -90.7125 -4380.79 -13.3766 -67.8161 -13.3766 -3966.26 GPRESSURE: 3239 -4379.96 -92.1036 -68.8922 -94.6634 -4386 -16.2708 -64.5428 -9.17228 -3969.2 ENERGY: 3239 2603.5392 3629.3237 5546.2056 9.6580 -91187.1716 2452.8613 0.0000 0.0000 0.0000 -76945.5839 0.0000 -76945.5839 -76945.5839 0.0000 -4242.2026 -4245.0550 329585.6008 -4242.2026 -4245.0550 PRESSURE: 3240 -4373.54 -84.871 -66.4691 -84.871 -4373.33 -13.5571 -66.4691 -13.5571 -3955.36 GPRESSURE: 3240 -4381.38 -86.5996 -65.9209 -88.8951 -4385.39 -16.5774 -63.3545 -10.6229 -3970.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240 2602.9699 3630.1277 5546.1015 9.6993 -91186.5395 2454.5705 0.0000 0.0000 0.0000 -76943.0707 0.0000 -76943.0707 -76943.0707 0.0000 -4234.0755 -4245.8709 329585.6008 -4234.0755 -4245.8709 LINE MINIMIZER BRACKET: DX 0.000531615 0.00106323 DU -0.300435 2.51321 DUDX -1607.39 375.671 4363.68 PRESSURE: 3241 -4380.31 -91.299 -67.9815 -91.299 -4381.7 -13.3289 -67.9815 -13.3289 -3967.49 GPRESSURE: 3241 -4379.8 -92.6584 -69.214 -95.2393 -4386.05 -16.2083 -64.6859 -8.99453 -3969 ENERGY: 3241 2603.7518 3629.2931 5546.2185 9.6566 -91187.2159 2452.7167 0.0000 0.0000 0.0000 -76945.5792 0.0000 -76945.5792 -76945.5792 0.0000 -4243.1648 -4244.9492 329585.6008 -4243.1648 -4244.9492 LINE MINIMIZER BRACKET: DX 0.000106139 0.00106323 DU -0.00463822 2.51321 DUDX -20.651 375.671 4363.68 PRESSURE: 3242 -4379.89 -90.9676 -67.8888 -90.9676 -4381.2 -13.3483 -67.8888 -13.3483 -3966.81 GPRESSURE: 3242 -4379.89 -92.3443 -69.0346 -94.9135 -4386.03 -16.2357 -64.6054 -9.08524 -3969.11 ENERGY: 3242 2603.6309 3629.3089 5546.2113 9.6574 -91187.1927 2452.7959 0.0000 0.0000 0.0000 -76945.5884 0.0000 -76945.5884 -76945.5884 0.0000 -4242.6312 -4245.0090 329585.6008 -4242.6312 -4245.0090 LINE MINIMIZER BRACKET: DX 5.85994e-05 4.75395e-05 DU -0.00913254 0.00449432 DUDX -20.651 198.155 375.671 PRESSURE: 3243 -4380.01 -91.0546 -67.9097 -91.0546 -4381.35 -13.3463 -67.9097 -13.3463 -3966.99 GPRESSURE: 3243 -4379.87 -92.4263 -69.0798 -94.9988 -4386.05 -16.2315 -64.6228 -9.06352 -3969.07 ENERGY: 3243 2603.6639 3629.3042 5546.2133 9.6571 -91187.2018 2452.7736 0.0000 0.0000 0.0000 -76945.5897 0.0000 -76945.5897 -76945.5897 0.0000 -4242.7826 -4244.9953 329585.6008 -4242.7826 -4244.9953 LINE MINIMIZER BRACKET: DX 4.21987e-05 1.64007e-05 DU -0.0105204 0.00138781 DUDX -20.651 136.889 198.155 PRESSURE: 3244 -4380.05 -91.1034 -67.9291 -91.1034 -4381.41 -13.3451 -67.9291 -13.3451 -3967.09 GPRESSURE: 3244 -4379.85 -92.4737 -69.1102 -95.0473 -4386.04 -16.2287 -64.6399 -9.05349 -3969.07 ENERGY: 3244 2603.6791 3629.3021 5546.2142 9.6570 -91187.2039 2452.7635 0.0000 0.0000 0.0000 -76945.5879 0.0000 -76945.5879 -76945.5879 0.0000 -4242.8494 -4244.9867 329585.6008 -4242.8494 -4244.9867 LINE MINIMIZER BRACKET: DX 7.4788e-06 1.64007e-05 DU -0.00180451 0.00138781 DUDX 108.989 136.889 198.155 PRESSURE: 3245 -4380.01 -91.0546 -67.9097 -91.0546 -4381.35 -13.3463 -67.9097 -13.3463 -3966.99 GPRESSURE: 3245 -4379.87 -92.4263 -69.0798 -94.9988 -4386.05 -16.2315 -64.6228 -9.06351 -3969.07 ENERGY: 3245 2603.6639 3629.3042 5546.2133 9.6571 -91187.2018 2452.7736 0.0000 0.0000 0.0000 -76945.5898 0.0000 -76945.5898 -76945.5898 0.0000 -4242.7826 -4244.9953 329585.6008 -4242.7826 -4244.9953 LINE MINIMIZER REDUCING GRADIENT FROM 3067.26 TO 3.06726 PRESSURE: 3246 -4375.33 -91.8366 -66.1211 -91.8366 -4380.07 -13.1084 -66.1211 -13.1084 -3962.43 GPRESSURE: 3246 -4379.01 -92.951 -67.6818 -95.7186 -4385.35 -14.6571 -63.577 -8.37525 -3968.09 ENERGY: 3246 2602.4200 3629.1262 5546.1515 9.6354 -91187.6340 2453.4201 0.0000 0.0000 0.0000 -76946.8809 0.0000 -76946.8809 -76946.8809 0.0000 -4239.2762 -4244.1489 329585.6008 -4239.2762 -4244.1489 PRESSURE: 3247 -4371.31 -92.6479 -64.4142 -92.6479 -4379.48 -12.8357 -64.4142 -12.8357 -3958.63 GPRESSURE: 3247 -4378.09 -93.5119 -66.34 -96.4598 -4384.63 -13.0384 -62.5912 -7.64034 -3967.17 ENERGY: 3247 2601.7453 3629.1295 5546.0983 9.6207 -91188.0679 2454.1649 0.0000 0.0000 0.0000 -76947.3092 0.0000 -76947.3092 -76947.3092 0.0000 -4236.4722 -4243.2977 329585.6008 -4236.4722 -4243.2977 PRESSURE: 3248 -4365.58 -94.3374 -61.1279 -94.3374 -4380.32 -12.3601 -61.1279 -12.3601 -3953.1 GPRESSURE: 3248 -4376.39 -94.7212 -63.7198 -98.0281 -4383.05 -9.84228 -60.6739 -6.22361 -3965.35 ENERGY: 3248 2602.1035 3629.6800 5546.0178 9.6125 -91188.9729 2455.9605 0.0000 0.0000 0.0000 -76945.5985 0.0000 -76945.5985 -76945.5985 0.0000 -4232.9983 -4241.5998 329585.6008 -4232.9983 -4241.5998 LINE MINIMIZER BRACKET: DX 0.000558871 0.00111774 DU -0.428339 1.71072 DUDX -1546.31 -21.2117 3045.78 PRESSURE: 3249 -4370.61 -92.8004 -64.0939 -92.8004 -4379.51 -12.7823 -64.0939 -12.7823 -3957.96 GPRESSURE: 3249 -4377.93 -93.6136 -66.0887 -96.5988 -4384.55 -12.7127 -62.4104 -7.49279 -3967 ENERGY: 3249 2601.6787 3629.1519 5546.0887 9.6186 -91188.1834 2454.3259 0.0000 0.0000 0.0000 -76947.3195 0.0000 -76947.3195 -76947.3195 0.0000 -4236.0288 -4243.1595 329585.6008 -4236.0288 -4243.1595 LINE MINIMIZER BRACKET: DX 0.000111774 0.00100597 DU -0.0103374 1.72106 DUDX -21.2117 284.375 3045.78 PRESSURE: 3250 -4370.86 -92.7488 -64.2266 -92.7488 -4379.47 -12.8012 -64.2266 -12.8012 -3958.2 GPRESSURE: 3250 -4377.98 -93.5814 -66.1944 -96.553 -4384.55 -12.8342 -62.4915 -7.5474 -3967.05 TIMING: 3250 CPU: 32.3768, 0.00969458/step Wall: 32.3768, 0.00969458/step, 0.0020197 hours remaining, 3640.230469 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 2601.7011 3629.1426 5546.0923 9.6193 -91188.1259 2454.2647 0.0000 0.0000 0.0000 -76947.3059 0.0000 -76947.3059 -76947.3059 0.0000 -4236.1766 -4243.1958 329585.6008 -4236.1766 -4243.1958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250 LINE MINIMIZER BRACKET: DX 4.21719e-05 0.00100597 DU -0.0136869 1.72106 DUDX 169.062 284.375 3045.78 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 -4370.61 -92.8004 -64.0939 -92.8004 -4379.51 -12.7823 -64.0939 -12.7823 -3957.96 GPRESSURE: 3251 -4377.93 -93.6136 -66.0887 -96.5988 -4384.55 -12.7127 -62.4104 -7.4928 -3967 ENERGY: 3251 2601.6787 3629.1519 5546.0887 9.6186 -91188.1834 2454.3259 0.0000 0.0000 0.0000 -76947.3196 0.0000 -76947.3196 -76947.3196 0.0000 -4236.0288 -4243.1595 329585.6008 -4236.0288 -4243.1595 LINE MINIMIZER REDUCING GRADIENT FROM 3429.25 TO 3.42925 PRESSURE: 3252 -4374.78 -94.2823 -63.7173 -94.2823 -4382.22 -14.2902 -63.7173 -14.2902 -3962.74 GPRESSURE: 3252 -4377.13 -93.9307 -66.8915 -96.5659 -4381.14 -13.427 -63.4095 -9.10641 -3965.15 ENERGY: 3252 2603.0973 3629.4042 5546.0315 9.5759 -91191.9027 2455.2532 0.0000 0.0000 0.0000 -76948.5407 0.0000 -76948.5407 -76948.5407 0.0000 -4239.9135 -4241.1375 329585.6008 -4239.9135 -4241.1375 PRESSURE: 3253 -4379.86 -95.7182 -63.3636 -95.7182 -4385.64 -15.6841 -63.3636 -15.6841 -3968.31 GPRESSURE: 3253 -4376.4 -94.2066 -67.6846 -96.4789 -4377.6 -14.0166 -64.3973 -10.5984 -3963.31 ENERGY: 3253 2605.2133 3629.8662 5545.9852 9.5418 -91195.6133 2456.2977 0.0000 0.0000 0.0000 -76948.7090 0.0000 -76948.7090 -76948.7090 0.0000 -4244.6025 -4239.1032 329585.6008 -4244.6025 -4239.1032 PRESSURE: 3254 -4392.56 -98.757 -62.6751 -98.757 -4395.07 -18.4547 -62.6751 -18.4547 -3981.84 GPRESSURE: 3254 -4374.98 -94.9316 -69.1927 -96.4603 -4370.65 -15.1288 -66.2836 -13.5411 -3959.66 ENERGY: 3254 2611.5444 3631.4192 5545.9249 9.4997 -91203.1015 2458.7537 0.0000 0.0000 0.0000 -76945.9596 0.0000 -76945.9596 -76945.9596 0.0000 -4256.4877 -4235.0986 329585.6008 -4256.4877 -4235.0986 LINE MINIMIZER BRACKET: DX 0.000510236 0.00102047 DU -0.168374 2.74942 DUDX -1416.36 606.103 4682.61 PRESSURE: 3255 -4378.1 -95.236 -63.4671 -95.236 -4384.39 -15.2292 -63.4671 -15.2292 -3966.39 GPRESSURE: 3255 -4376.61 -94.1012 -67.4196 -96.4914 -4378.7 -13.8242 -64.0717 -10.1106 -3963.87 ENERGY: 3255 2604.4519 3629.6937 5545.9990 9.5519 -91194.3827 2455.9465 0.0000 0.0000 0.0000 -76948.7398 0.0000 -76948.7398 -76948.7398 0.0000 -4242.9612 -4239.7289 329585.6008 -4242.9612 -4239.7289 LINE MINIMIZER BRACKET: DX 0.000345052 0.000165184 DU -0.199106 0.0307319 DUDX -1416.36 -49.7432 606.103 PRESSURE: 3256 -4378.28 -95.289 -63.4613 -95.289 -4384.54 -15.2757 -63.4613 -15.2757 -3966.6 GPRESSURE: 3256 -4376.59 -94.1143 -67.4532 -96.4923 -4378.6 -13.842 -64.111 -10.1608 -3963.82 ENERGY: 3256 2604.5287 3629.7108 5545.9975 9.5508 -91194.5174 2455.9830 0.0000 0.0000 0.0000 -76948.7466 0.0000 -76948.7466 -76948.7466 0.0000 -4243.1361 -4239.6690 329585.6008 -4243.1361 -4239.6690 LINE MINIMIZER BRACKET: DX 1.74239e-05 0.00014776 DU -0.00688302 0.037615 DUDX -49.7432 19.4633 606.103 PRESSURE: 3257 -4378.25 -95.2867 -63.4631 -95.2867 -4384.52 -15.2757 -63.4631 -15.2757 -3966.57 GPRESSURE: 3257 -4376.58 -94.1161 -67.4509 -96.495 -4378.61 -13.8447 -64.1083 -10.1607 -3963.83 ENERGY: 3257 2604.5210 3629.7091 5545.9976 9.5509 -91194.5008 2455.9793 0.0000 0.0000 0.0000 -76948.7428 0.0000 -76948.7428 -76948.7428 0.0000 -4243.1148 -4239.6714 329585.6008 -4243.1148 -4239.6714 LINE MINIMIZER BRACKET: DX 1.74239e-06 0.00014776 DU -0.00384008 0.037615 DUDX 12.5685 19.4633 606.103 PRESSURE: 3258 -4378.28 -95.289 -63.4613 -95.289 -4384.54 -15.2757 -63.4613 -15.2757 -3966.6 GPRESSURE: 3258 -4376.59 -94.1143 -67.4532 -96.4923 -4378.6 -13.842 -64.111 -10.1608 -3963.82 ENERGY: 3258 2604.5287 3629.7108 5545.9975 9.5508 -91194.5174 2455.9830 0.0000 0.0000 0.0000 -76948.7466 0.0000 -76948.7466 -76948.7466 0.0000 -4243.1361 -4239.6690 329585.6008 -4243.1361 -4239.6690 LINE MINIMIZER REDUCING GRADIENT FROM 3181.62 TO 3.18162 PRESSURE: 3259 -4383.09 -96.0836 -62.0319 -96.0836 -4388.67 -14.4319 -62.0319 -14.4319 -3968.32 GPRESSURE: 3259 -4376.45 -93.7899 -66.2861 -95.4756 -4378.81 -13.8713 -63.4624 -10.766 -3961.27 ENERGY: 3259 2606.2322 3629.5230 5545.9408 9.5321 -91198.1449 2456.8557 0.0000 0.0000 0.0000 -76950.0612 0.0000 -76950.0612 -76950.0612 0.0000 -4246.6927 -4238.8449 329585.6008 -4246.6927 -4238.8449 LDB: ============= START OF LOAD BALANCING ============== 54.3676 LDB: ============== END OF LOAD BALANCING =============== 54.3677 LDB: =============== DONE WITH MIGRATION ================ 54.3687 Info: useSync: 1 useProxySync: 0 PRESSURE: 3260 -4388.53 -96.9649 -60.6706 -96.9649 -4393.42 -13.5904 -60.6706 -13.5904 -3970.59 GPRESSURE: 3260 -4376.24 -93.5555 -65.1609 -94.5391 -4378.93 -13.8873 -62.8525 -11.374 -3958.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3260 2608.6027 3629.5551 5545.8954 9.5263 -91201.6800 2457.8288 0.0000 0.0000 0.0000 -76950.2717 0.0000 -76950.2717 -76950.2717 0.0000 -4250.8472 -4237.9224 329585.6008 -4250.8472 -4237.9224 PRESSURE: 3261 -4401.62 -98.7413 -57.819 -98.7413 -4405.01 -11.8625 -57.819 -11.8625 -3977.36 GPRESSURE: 3261 -4375.84 -93.1025 -62.7165 -92.6969 -4379.13 -13.8782 -61.409 -12.5244 -3953.46 ENERGY: 3261 2615.3490 3630.2796 5545.8385 9.5542 -91208.8051 2460.0869 0.0000 0.0000 0.0000 -76947.6968 0.0000 -76947.6968 -76947.6968 0.0000 -4261.3300 -4236.1424 329585.6008 -4261.3300 -4236.1424 LINE MINIMIZER BRACKET: DX 0.000550041 0.00110008 DU -0.210514 2.57485 DUDX -1368.73 450.264 4111.4 PRESSURE: 3262 -4387.03 -96.7067 -61.03 -96.7067 -4392.07 -13.8021 -61.03 -13.8021 -3969.89 GPRESSURE: 3262 -4376.33 -93.5976 -65.4562 -94.7724 -4378.91 -13.868 -63.012 -11.1925 -3959.3 ENERGY: 3262 2607.8962 3629.5247 5545.9066 9.5266 -91200.7317 2457.5557 0.0000 0.0000 0.0000 -76950.3218 0.0000 -76950.3218 -76950.3218 0.0000 -4249.6632 -4238.1805 329585.6008 -4249.6632 -4238.1805 LINE MINIMIZER BRACKET: DX 0.000401381 0.00014866 DU -0.260678 0.0501639 DUDX -1368.73 -42.1408 450.264 PRESSURE: 3263 -4387.18 -96.733 -60.9966 -96.733 -4392.21 -13.7882 -60.9966 -13.7882 -3969.95 GPRESSURE: 3263 -4376.33 -93.5931 -65.4291 -94.7496 -4378.91 -13.8772 -62.9987 -11.2174 -3959.22 ENERGY: 3263 2607.9647 3629.5270 5545.9054 9.5265 -91200.8273 2457.5827 0.0000 0.0000 0.0000 -76950.3209 0.0000 -76950.3209 -76950.3209 0.0000 -4249.7801 -4238.1555 329585.6008 -4249.7801 -4238.1555 LINE MINIMIZER BRACKET: DX 0.000401381 1.4866e-05 DU -0.260678 0.000908259 DUDX -1368.73 -42.1408 7.0941 PRESSURE: 3264 -4387.06 -96.7112 -61.0242 -96.7112 -4392.1 -13.7976 -61.0242 -13.7976 -3969.9 GPRESSURE: 3264 -4376.33 -93.5958 -65.4518 -94.7669 -4378.91 -13.8682 -63.0099 -11.1963 -3959.28 ENERGY: 3264 2607.9102 3629.5252 5545.9063 9.5266 -91200.7496 2457.5612 0.0000 0.0000 0.0000 -76950.3201 0.0000 -76950.3201 -76950.3201 0.0000 -4249.6851 -4238.1734 329585.6008 -4249.6851 -4238.1734 LINE MINIMIZER BRACKET: DX 0.000401381 3.0341e-06 DU -0.260678 0.00172687 DUDX -1368.73 -42.1408 -32.0996 PRESSURE: 3265 -4387.03 -96.7067 -61.03 -96.7067 -4392.07 -13.8021 -61.03 -13.8021 -3969.89 GPRESSURE: 3265 -4376.33 -93.5976 -65.4563 -94.7724 -4378.91 -13.868 -63.012 -11.1925 -3959.3 ENERGY: 3265 2607.8962 3629.5247 5545.9066 9.5266 -91200.7317 2457.5557 0.0000 0.0000 0.0000 -76950.3219 0.0000 -76950.3219 -76950.3219 0.0000 -4249.6632 -4238.1805 329585.6008 -4249.6632 -4238.1805 LINE MINIMIZER REDUCING GRADIENT FROM 3047.05 TO 3.04705 PRESSURE: 3266 -4379.9 -97.238 -61.7818 -97.238 -4388.8 -11.864 -61.7818 -11.864 -3966.74 GPRESSURE: 3266 -4373.35 -93.6116 -65.2261 -94.7947 -4379.57 -13.0214 -63.6069 -10.4688 -3961.05 ENERGY: 3266 2606.8690 3628.7104 5545.8358 9.5604 -91200.8733 2458.4190 0.0000 0.0000 0.0000 -76951.4787 0.0000 -76951.4787 -76951.4787 0.0000 -4245.1484 -4237.9885 329585.6008 -4245.1484 -4237.9885 PRESSURE: 3267 -4373.6 -97.756 -62.5509 -97.756 -4386.27 -10.0343 -62.5509 -10.0343 -3964.39 GPRESSURE: 3267 -4370.54 -93.6121 -64.9866 -94.8081 -4380.3 -12.2795 -64.2015 -9.84612 -3962.95 ENERGY: 3267 2606.4852 3628.1306 5545.7757 9.6037 -91201.1136 2459.3715 0.0000 0.0000 0.0000 -76951.7469 0.0000 -76951.7469 -76951.7469 0.0000 -4241.4229 -4237.9308 329585.6008 -4241.4229 -4237.9308 PRESSURE: 3268 -4362.97 -98.8092 -64.0788 -98.8092 -4382.94 -6.21713 -64.0788 -6.21713 -3961.38 GPRESSURE: 3268 -4364.87 -93.6495 -64.424 -94.8589 -4381.52 -10.6351 -65.3045 -8.44173 -3966.53 ENERGY: 3268 2607.6474 3627.6752 5545.6876 9.7191 -91201.4067 2461.5525 0.0000 0.0000 0.0000 -76949.1249 0.0000 -76949.1249 -76949.1249 0.0000 -4235.7641 -4237.6399 329585.6008 -4235.7641 -4237.6399 LINE MINIMIZER BRACKET: DX 0.00056024 0.00112048 DU -0.268205 2.62201 DUDX -1302.63 445.194 3953.53 PRESSURE: 3269 -4375.03 -97.6297 -62.3742 -97.6297 -4386.83 -10.4572 -62.3742 -10.4572 -3964.92 GPRESSURE: 3269 -4371.18 -93.6084 -65.0555 -94.8017 -4380.13 -12.4416 -64.0715 -9.97791 -3962.51 ENERGY: 3269 2606.5188 3628.2489 5545.7892 9.5924 -91201.0551 2459.1337 0.0000 0.0000 0.0000 -76951.7721 0.0000 -76951.7721 -76951.7721 0.0000 -4242.2583 -4237.9410 329585.6008 -4242.2583 -4237.9410 LINE MINIMIZER BRACKET: DX 0.000425264 0.000134976 DU -0.293364 0.0251589 DUDX -1302.63 23.7755 445.194 PRESSURE: 3270 -4375.51 -97.5923 -62.3214 -97.5923 -4386.99 -10.597 -62.3214 -10.597 -3965.06 GPRESSURE: 3270 -4371.4 -93.6101 -65.0791 -94.8023 -4380.05 -12.4987 -64.0333 -10.0256 -3962.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3270 2606.5371 3628.2889 5545.7936 9.5890 -91201.0254 2459.0599 0.0000 0.0000 0.0000 -76951.7569 0.0000 -76951.7569 -76951.7569 0.0000 -4242.5164 -4237.9319 329585.6008 -4242.5164 -4237.9319 LINE MINIMIZER BRACKET: DX 4.25264e-05 0.000134976 DU -0.0151831 0.0251589 DUDX -108.986 23.7755 445.194 PRESSURE: 3271 -4375.08 -97.6246 -62.3726 -97.6246 -4386.85 -10.4714 -62.3726 -10.4714 -3964.93 GPRESSURE: 3271 -4371.2 -93.6072 -65.0615 -94.8002 -4380.13 -12.4476 -64.0717 -9.983 -3962.49 ENERGY: 3271 2606.5205 3628.2528 5545.7896 9.5921 -91201.0537 2459.1263 0.0000 0.0000 0.0000 -76951.7724 0.0000 -76951.7724 -76951.7724 0.0000 -4242.2857 -4237.9418 329585.6008 -4242.2857 -4237.9418 LINE MINIMIZER BRACKET: DX 3.82737e-05 4.25264e-06 DU -0.0154766 0.00029346 DUDX -108.986 10.5205 23.7755 PRESSURE: 3272 -4375.11 -97.6284 -62.3637 -97.6284 -4386.85 -10.4864 -62.3637 -10.4864 -3964.94 GPRESSURE: 3272 -4371.21 -93.6141 -65.06 -94.8072 -4380.11 -12.455 -64.0641 -9.98941 -3962.47 ENERGY: 3272 2606.5220 3628.2564 5545.7900 9.5917 -91201.0439 2459.1197 0.0000 0.0000 0.0000 -76951.7641 0.0000 -76951.7641 -76951.7641 0.0000 -4242.3006 -4237.9329 329585.6008 -4242.3006 -4237.9329 LINE MINIMIZER BRACKET: DX 3.82737e-06 4.25264e-06 DU -0.00823704 0.00029346 DUDX -1.46364 10.5205 23.7755 LINE MINIMIZER REDUCING GRADIENT FROM 2962.5 TO 2.9625 PRESSURE: 3273 -4367.72 -98.0042 -64.772 -98.0042 -4375.94 -11.9631 -64.772 -11.9631 -3958.88 GPRESSURE: 3273 -4370.07 -93.9124 -66.9219 -95.5262 -4375.23 -13.8947 -66.131 -11.4356 -3960.67 ENERGY: 3273 2604.3049 3627.5276 5545.7441 9.6157 -91199.9817 2459.8328 0.0000 0.0000 0.0000 -76952.9567 0.0000 -76952.9567 -76952.9567 0.0000 -4234.1807 -4235.3237 329585.6008 -4234.1807 -4235.3237 PRESSURE: 3274 -4360.86 -98.3236 -67.2182 -98.3236 -4365.74 -13.3683 -67.2182 -13.3683 -3953.47 GPRESSURE: 3274 -4368.81 -94.1548 -68.8026 -96.1868 -4370.41 -15.2735 -68.2168 -12.8179 -3958.89 ENERGY: 3274 2602.5985 3626.9957 5545.7080 9.6476 -91198.9084 2460.6321 0.0000 0.0000 0.0000 -76953.3265 0.0000 -76953.3265 -76953.3265 0.0000 -4226.6919 -4232.7039 329585.6008 -4226.6919 -4232.7039 PRESSURE: 3275 -4349.6 -99.0756 -72.1773 -99.0756 -4347.41 -16.2284 -72.1773 -16.2284 -3944.8 GPRESSURE: 3275 -4366.81 -94.7656 -72.5628 -97.6354 -4360.9 -18.0969 -72.383 -15.6651 -3955.6 ENERGY: 3275 2600.7180 3626.5225 5545.6656 9.7351 -91197.0122 2462.4958 0.0000 0.0000 0.0000 -76951.8752 0.0000 -76951.8752 -76951.8752 0.0000 -4213.9373 -4227.7698 329585.6008 -4213.9373 -4227.7698 LINE MINIMIZER BRACKET: DX 0.000558695 0.00111739 DU -0.369757 1.4513 DUDX -1523.06 -81.69 2811.06 PRESSURE: 3276 -4359.59 -98.3951 -67.718 -98.3951 -4363.78 -13.677 -67.718 -13.677 -3952.48 GPRESSURE: 3276 -4368.58 -94.2095 -69.1853 -96.3261 -4369.45 -15.5768 -68.6426 -13.1214 -3958.55 ENERGY: 3276 2602.3186 3626.9129 5545.7020 9.6549 -91198.7046 2460.8025 0.0000 0.0000 0.0000 -76953.3137 0.0000 -76953.3137 -76953.3137 0.0000 -4225.2841 -4232.1940 329585.6008 -4225.2841 -4232.1940 LINE MINIMIZER BRACKET: DX 0.000558695 0.000111739 DU -0.369757 0.012725 DUDX -1523.06 -81.69 206.969 PRESSURE: 3277 -4360.62 -98.3502 -67.3246 -98.3502 -4365.34 -13.4289 -67.3246 -13.4289 -3953.27 GPRESSURE: 3277 -4368.78 -94.1777 -68.8846 -96.228 -4370.22 -15.3319 -68.3079 -12.8774 -3958.82 ENERGY: 3277 2602.5384 3626.9777 5545.7067 9.6491 -91198.8758 2460.6674 0.0000 0.0000 0.0000 -76953.3365 0.0000 -76953.3365 -76953.3365 0.0000 -4226.4076 -4232.6090 329585.6008 -4226.4076 -4232.6090 LINE MINIMIZER BRACKET: DX 2.33367e-05 8.84024e-05 DU -0.0100642 0.0227891 DUDX -81.69 -21.4413 206.969 PRESSURE: 3278 -4360.51 -98.3592 -67.3627 -98.3592 -4365.19 -13.4574 -67.3627 -13.4574 -3953.19 GPRESSURE: 3278 -4368.76 -94.1854 -68.913 -96.242 -4370.15 -15.3605 -68.3398 -12.9055 -3958.8 ENERGY: 3278 2602.5158 3626.9710 5545.7062 9.6497 -91198.8604 2460.6808 0.0000 0.0000 0.0000 -76953.3368 0.0000 -76953.3368 -76953.3368 0.0000 -4226.2965 -4232.5697 329585.6008 -4226.2965 -4232.5697 LINE MINIMIZER BRACKET: DX 8.84024e-06 7.95622e-05 DU -0.000296841 0.023086 DUDX -21.4413 1.35545 206.969 LINE MINIMIZER REDUCING GRADIENT FROM 3423.65 TO 3.42365 PRESSURE: 3279 -4363.94 -97.9962 -67.1983 -97.9962 -4363.61 -13.6152 -67.1983 -13.6152 -3951.14 GPRESSURE: 3279 -4369.56 -93.913 -68.7541 -96.3179 -4367.73 -15.1895 -67.7342 -13.2107 -3953.15 ENERGY: 3279 2603.0020 3626.9588 5545.6926 9.6411 -91201.4678 2461.4859 0.0000 0.0000 0.0000 -76954.6874 0.0000 -76954.6874 -76954.6874 0.0000 -4226.2298 -4230.1479 329585.6008 -4226.2298 -4230.1479 LDB: ============= START OF LOAD BALANCING ============== 54.561 LDB: Largest compute 1392 load 0.020273 is 12.3% of average load 0.165329 LDB: Average compute 0.005443 is 3.3% of average load 0.165329 LDB: TIME 54.5632 LOAD: AVG 0.165329 MAX 0.177437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3640.23 MB LDB: TIME 54.5647 LOAD: AVG 0.165329 MAX 0.177437 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3640.23 MB LDB: TIME 54.567 LOAD: AVG 0.165329 MAX 0.174381 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3640.23 MB LDB: ============== END OF LOAD BALANCING =============== 54.5689 LDB: =============== DONE WITH MIGRATION ================ 54.5717 Info: useSync: 1 useProxySync: 0 PRESSURE: 3280 -4368.01 -97.7091 -67.0678 -97.7091 -4362.67 -13.7212 -67.0678 -13.7212 -3949.83 GPRESSURE: 3280 -4370.27 -93.7177 -68.6104 -96.4695 -4365.22 -14.9791 -67.141 -13.478 -3947.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3280 2604.1415 3627.1453 5545.6927 9.6437 -91204.0051 2462.3872 0.0000 0.0000 0.0000 -76954.9947 0.0000 -76954.9947 -76954.9947 0.0000 -4226.8391 -4227.6689 329585.6008 -4226.8391 -4227.6689 PRESSURE: 3281 -4378.58 -97.2024 -66.8834 -97.2024 -4363.01 -13.8359 -66.8834 -13.8359 -3949.68 GPRESSURE: 3281 -4371.9 -93.4069 -68.3232 -96.8316 -4360.15 -14.4851 -65.9629 -13.9471 -3936.57 ENERGY: 3281 2608.3843 3628.1146 5545.7339 9.6826 -91209.1675 2464.4855 0.0000 0.0000 0.0000 -76952.7665 0.0000 -76952.7665 -76952.7665 0.0000 -4230.4272 -4222.8747 329585.6008 -4230.4272 -4222.8747 LINE MINIMIZER BRACKET: DX 0.000515194 0.00103039 DU -0.307363 2.22825 DUDX -1551.58 324.964 4095.83 PRESSURE: 3282 -4367.19 -97.7764 -67.0839 -97.7764 -4362.77 -13.7067 -67.0839 -13.7067 -3950.01 GPRESSURE: 3282 -4370.09 -93.7693 -68.63 -96.4592 -4365.65 -15.0189 -67.2396 -13.434 -3948.51 ENERGY: 3282 2603.8932 3627.0979 5545.6917 9.6425 -91203.5398 2462.2212 0.0000 0.0000 0.0000 -76954.9933 0.0000 -76954.9933 -76954.9933 0.0000 -4226.6555 -4228.0831 329585.6008 -4226.6555 -4228.0831 LINE MINIMIZER BRACKET: DX 9.0835e-05 0.00103039 DU -0.00139216 2.22825 DUDX -6.20946 324.964 4095.83 PRESSURE: 3283 -4367.6 -97.7492 -67.0756 -97.7492 -4362.72 -13.7154 -67.0756 -13.7154 -3949.92 GPRESSURE: 3283 -4370.16 -93.7502 -68.6196 -96.4729 -4365.42 -15.0002 -67.1887 -13.4572 -3948 ENERGY: 3283 2604.0204 3627.1219 5545.6921 9.6431 -91203.7785 2462.3076 0.0000 0.0000 0.0000 -76954.9934 0.0000 -76954.9934 -76954.9934 0.0000 -4226.7434 -4227.8611 329585.6008 -4226.7434 -4227.8611 LINE MINIMIZER BRACKET: DX 4.33719e-05 0.00103039 DU -0.00130196 2.22825 DUDX 166.84 324.964 4095.83 PRESSURE: 3284 -4368.01 -97.7091 -67.0678 -97.7091 -4362.67 -13.7212 -67.0678 -13.7212 -3949.83 GPRESSURE: 3284 -4370.27 -93.7178 -68.6104 -96.4695 -4365.22 -14.9791 -67.141 -13.478 -3947.52 ENERGY: 3284 2604.1415 3627.1453 5545.6927 9.6437 -91204.0051 2462.3872 0.0000 0.0000 0.0000 -76954.9947 0.0000 -76954.9947 -76954.9947 0.0000 -4226.8391 -4227.6689 329585.6008 -4226.8391 -4227.6689 LINE MINIMIZER REDUCING GRADIENT FROM 3506.85 TO 3.50685 PRESSURE: 3285 -4371.98 -95.8544 -68.7289 -95.8544 -4366.9 -13.2733 -68.7289 -13.2733 -3957.24 GPRESSURE: 3285 -4367.59 -92.1986 -69.5618 -95.3713 -4364.32 -14.722 -67.6686 -14.2333 -3950.35 ENERGY: 3285 2606.1902 3627.7687 5545.6730 9.6551 -91208.9843 2463.4329 0.0000 0.0000 0.0000 -76956.2645 0.0000 -76956.2645 -76956.2645 0.0000 -4232.0389 -4227.4185 329585.6008 -4232.0389 -4227.4185 PRESSURE: 3286 -4376.83 -94.0533 -70.408 -94.0533 -4371.93 -12.8316 -70.408 -12.8316 -3965.43 GPRESSURE: 3286 -4364.95 -90.7384 -70.5182 -94.3332 -4363.39 -14.4808 -68.197 -15.0111 -3953.15 ENERGY: 3286 2608.8732 3628.5962 5545.6660 9.6755 -91213.9442 2464.5800 0.0000 0.0000 0.0000 -76956.5533 0.0000 -76956.5533 -76956.5533 0.0000 -4238.0661 -4227.1596 329585.6008 -4238.0661 -4227.1596 PRESSURE: 3287 -4389.24 -90.359 -73.7234 -90.359 -4384.61 -11.9741 -73.7234 -11.9741 -3984.24 GPRESSURE: 3287 -4359.85 -87.7384 -72.3286 -92.1772 -4361.57 -14.045 -69.176 -16.6223 -3958.71 ENERGY: 3287 2616.1465 3630.8635 5545.6902 9.7433 -91223.8904 2467.1860 0.0000 0.0000 0.0000 -76954.2611 0.0000 -76954.2611 -76954.2611 0.0000 -4252.6956 -4226.7109 329585.6008 -4252.6956 -4226.7109 LINE MINIMIZER BRACKET: DX 0.000482954 0.000965908 DU -0.288805 2.29226 DUDX -1530.46 450.257 4432.05 PRESSURE: 3288 -4375.71 -94.4261 -70.0523 -94.4261 -4370.79 -12.9226 -70.0523 -12.9226 -3963.61 GPRESSURE: 3288 -4365.5 -91.0383 -70.3178 -94.5418 -4363.59 -14.5276 -68.0922 -14.8387 -3952.55 ENERGY: 3288 2608.2435 3628.4013 5545.6664 9.6703 -91212.8812 2464.3250 0.0000 0.0000 0.0000 -76956.5747 0.0000 -76956.5747 -76956.5747 0.0000 -4236.7026 -4227.2163 329585.6008 -4236.7026 -4227.2163 LINE MINIMIZER BRACKET: DX 0.000379232 0.000103722 DU -0.310144 0.0213393 DUDX -1530.46 24.3744 450.257 PRESSURE: 3289 -4375.3 -94.593 -69.9296 -94.593 -4370.38 -12.9487 -69.9296 -12.9487 -3962.95 GPRESSURE: 3289 -4365.7 -91.1792 -70.2524 -94.6489 -4363.67 -14.5387 -68.0596 -14.7698 -3952.33 ENERGY: 3289 2608.0205 3628.3324 5545.6667 9.6685 -91212.4887 2464.2329 0.0000 0.0000 0.0000 -76956.5676 0.0000 -76956.5676 -76956.5676 0.0000 -4236.2094 -4227.2323 329585.6008 -4236.2094 -4227.2323 LINE MINIMIZER BRACKET: DX 3.79232e-05 0.000103722 DU -0.00705275 0.0213393 DUDX -131.411 24.3744 450.257 PRESSURE: 3290 -4375.67 -94.4411 -70.0452 -94.4411 -4370.75 -12.9218 -70.0452 -12.9218 -3963.55 GPRESSURE: 3290 -4365.52 -91.0505 -70.3164 -94.5504 -4363.6 -14.5253 -68.0943 -14.8282 -3952.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3290 2608.2210 3628.3943 5545.6665 9.6701 -91212.8437 2464.3158 0.0000 0.0000 0.0000 -76956.5760 0.0000 -76956.5760 -76956.5760 0.0000 -4236.6551 -4227.2198 329585.6008 -4236.6551 -4227.2198 LINE MINIMIZER BRACKET: DX 3.41309e-05 3.79232e-06 DU -0.00837798 0.00132523 DUDX -131.411 8.80452 24.3744 PRESSURE: 3291 -4375.64 -94.4561 -70.0328 -94.4561 -4370.71 -12.9239 -70.0328 -12.9239 -3963.49 GPRESSURE: 3291 -4365.54 -91.0634 -70.3092 -94.5595 -4363.61 -14.5265 -68.0899 -14.822 -3952.51 ENERGY: 3291 2608.2008 3628.3881 5545.6665 9.6700 -91212.8097 2464.3075 0.0000 0.0000 0.0000 -76956.5769 0.0000 -76956.5769 -76956.5769 0.0000 -4236.6121 -4227.2227 329585.6008 -4236.6121 -4227.2227 LINE MINIMIZER BRACKET: DX 3.07178e-05 3.41309e-06 DU -0.00926246 0.000884477 DUDX -131.411 -5.21026 8.80452 PRESSURE: 3292 -4375.64 -94.4547 -70.0356 -94.4547 -4370.72 -12.9221 -70.0356 -12.9221 -3963.5 GPRESSURE: 3292 -4365.54 -91.062 -70.3115 -94.5587 -4363.61 -14.5248 -68.092 -14.821 -3952.52 ENERGY: 3292 2608.2028 3628.3887 5545.6665 9.6700 -91212.8139 2464.3083 0.0000 0.0000 0.0000 -76956.5776 0.0000 -76956.5776 -76956.5776 0.0000 -4236.6173 -4227.2234 329585.6008 -4236.6173 -4227.2234 LINE MINIMIZER BRACKET: DX 3.41309e-07 3.07178e-06 DU -0.000702359 0.00158684 DUDX -5.21026 -3.82073 8.80452 PRESSURE: 3293 -4375.64 -94.4535 -70.0367 -94.4535 -4370.72 -12.9218 -70.0367 -12.9218 -3963.5 GPRESSURE: 3293 -4365.54 -91.0611 -70.3121 -94.558 -4363.61 -14.5246 -68.0924 -14.8215 -3952.52 ENERGY: 3293 2608.2046 3628.3893 5545.6665 9.6700 -91212.8170 2464.3090 0.0000 0.0000 0.0000 -76956.5775 0.0000 -76956.5775 -76956.5775 0.0000 -4236.6212 -4227.2232 329585.6008 -4236.6212 -4227.2232 LINE MINIMIZER BRACKET: DX 3.41309e-07 3.07178e-07 DU -0.000702359 2.51253e-05 DUDX -5.21026 -3.82073 -2.55954 PRESSURE: 3294 -4375.64 -94.4547 -70.0356 -94.4547 -4370.72 -12.9221 -70.0356 -12.9221 -3963.5 GPRESSURE: 3294 -4365.54 -91.062 -70.3115 -94.5587 -4363.61 -14.5248 -68.092 -14.821 -3952.52 ENERGY: 3294 2608.2028 3628.3887 5545.6665 9.6700 -91212.8139 2464.3083 0.0000 0.0000 0.0000 -76956.5776 0.0000 -76956.5776 -76956.5776 0.0000 -4236.6173 -4227.2234 329585.6008 -4236.6173 -4227.2234 LINE MINIMIZER REDUCING GRADIENT FROM 3025.74 TO 3.02574 PRESSURE: 3295 -4374.58 -93.9797 -71.8243 -93.9797 -4369.46 -14.244 -71.8243 -14.244 -3963.93 GPRESSURE: 3295 -4365.63 -90.9728 -71.1789 -95.0122 -4363.4 -15.8427 -68.763 -16.9787 -3957.47 ENERGY: 3295 2607.8130 3628.7138 5545.6192 9.7103 -91214.8049 2465.1070 0.0000 0.0000 0.0000 -76957.8416 0.0000 -76957.8416 -76957.8416 0.0000 -4235.9900 -4228.8318 329585.6008 -4235.9900 -4228.8318 PRESSURE: 3296 -4374.2 -93.4336 -73.6987 -93.4336 -4368.84 -15.5509 -73.6987 -15.5509 -3964.98 GPRESSURE: 3296 -4365.71 -90.8159 -72.1125 -95.3972 -4363.16 -17.1579 -69.5141 -19.1357 -3962.4 ENERGY: 3296 2608.0305 3629.2140 5545.5833 9.7593 -91216.7603 2465.9815 0.0000 0.0000 0.0000 -76958.1917 0.0000 -76958.1917 -76958.1917 0.0000 -4236.0076 -4230.4234 329585.6008 -4236.0076 -4230.4234 PRESSURE: 3297 -4375.67 -92.4392 -77.4042 -92.4392 -4369.6 -18.1649 -77.4042 -18.1649 -3968.93 GPRESSURE: 3297 -4366.09 -90.6188 -73.9133 -96.2791 -4362.67 -19.8197 -70.9278 -23.4986 -3972.19 ENERGY: 3297 2610.2866 3630.7402 5545.5453 9.8835 -91220.6461 2467.9614 0.0000 0.0000 0.0000 -76956.2290 0.0000 -76956.2290 -76956.2290 0.0000 -4238.0685 -4233.6498 329585.6008 -4238.0685 -4233.6498 LINE MINIMIZER BRACKET: DX 0.000542841 0.00108568 DU -0.350029 1.96269 DUDX -1413.47 199.849 3430.89 PRESSURE: 3298 -4374.23 -93.492 -73.4725 -93.492 -4368.88 -15.3748 -73.4725 -15.3748 -3964.81 GPRESSURE: 3298 -4365.72 -90.8296 -72 -95.3463 -4363.19 -16.9817 -69.4212 -18.858 -3961.8 ENERGY: 3298 2607.9731 3629.1457 5545.5870 9.7531 -91216.5328 2465.8741 0.0000 0.0000 0.0000 -76958.1998 0.0000 -76958.1998 -76958.1998 0.0000 -4235.9741 -4230.2378 329585.6008 -4235.9741 -4230.2378 LINE MINIMIZER BRACKET: DX 0.000478622 6.42189e-05 DU -0.358199 0.00817004 DUDX -1413.47 8.84707 199.849 PRESSURE: 3299 -4374.22 -93.5491 -73.2937 -93.5491 -4368.91 -15.2653 -73.2937 -15.2653 -3964.72 GPRESSURE: 3299 -4365.69 -90.8523 -71.9035 -95.321 -4363.21 -16.8706 -69.3416 -18.6731 -3961.39 ENERGY: 3299 2607.9359 3629.0964 5545.5898 9.7485 -91216.3622 2465.7947 0.0000 0.0000 0.0000 -76958.1970 0.0000 -76958.1970 -76958.1970 0.0000 -4235.9542 -4230.0990 329585.6008 -4235.9542 -4230.0990 LINE MINIMIZER BRACKET: DX 4.78622e-05 6.42189e-05 DU -0.002882 0.00817004 DUDX -133.418 8.84707 199.849 PRESSURE: 3300 -4374.23 -93.4943 -73.4565 -93.4943 -4368.89 -15.365 -73.4565 -15.365 -3964.81 GPRESSURE: 3300 -4365.72 -90.8285 -71.9922 -95.3402 -4363.2 -16.9717 -69.415 -18.8407 -3961.77 TIMING: 3300 CPU: 32.8781, 0.0100255/step Wall: 32.8781, 0.0100255/step, 0.00194941 hours remaining, 3640.230469 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 2607.9692 3629.1407 5545.5872 9.7526 -91216.5206 2465.8661 0.0000 0.0000 0.0000 -76958.2048 0.0000 -76958.2048 -76958.2048 0.0000 -4235.9776 -4230.2296 329585.6008 -4235.9776 -4230.2296 LINE MINIMIZER BRACKET: DX 4.3076e-05 4.78622e-06 DU -0.0078322 0.0049502 DUDX -133.418 -5.36584 8.84707 PRESSURE: 3301 -4374.23 -93.4941 -73.4581 -93.4941 -4368.89 -15.3666 -73.4581 -15.3666 -3964.81 GPRESSURE: 3301 -4365.72 -90.8287 -71.9929 -95.3408 -4363.2 -16.9734 -69.4157 -18.843 -3961.77 ENERGY: 3301 2607.9696 3629.1412 5545.5872 9.7526 -91216.5218 2465.8669 0.0000 0.0000 0.0000 -76958.2043 0.0000 -76958.2043 -76958.2043 0.0000 -4235.9771 -4230.2303 329585.6008 -4235.9771 -4230.2303 LINE MINIMIZER BRACKET: DX 4.3076e-05 4.78622e-07 DU -0.0078322 0.00054416 DUDX -133.418 -5.36584 -3.93907 PRESSURE: 3302 -4374.23 -93.4943 -73.4565 -93.4943 -4368.89 -15.365 -73.4565 -15.365 -3964.81 GPRESSURE: 3302 -4365.72 -90.8285 -71.9921 -95.3402 -4363.2 -16.9717 -69.415 -18.8407 -3961.77 ENERGY: 3302 2607.9692 3629.1407 5545.5872 9.7526 -91216.5206 2465.8661 0.0000 0.0000 0.0000 -76958.2048 0.0000 -76958.2048 -76958.2048 0.0000 -4235.9776 -4230.2296 329585.6008 -4235.9776 -4230.2296 LINE MINIMIZER REDUCING GRADIENT FROM 3449.04 TO 3.44904 PRESSURE: 3303 -4371.02 -93.3166 -72.3117 -93.3166 -4363.29 -16.995 -72.3117 -16.995 -3955.34 GPRESSURE: 3303 -4367.54 -90.5748 -71.2536 -95.4865 -4363.33 -17.9598 -68.3711 -19.9607 -3959.07 ENERGY: 3303 2605.8653 3629.1207 5545.5184 9.7693 -91216.2268 2466.4865 0.0000 0.0000 0.0000 -76959.4665 0.0000 -76959.4665 -76959.4665 0.0000 -4229.8841 -4229.9817 329585.6008 -4229.8841 -4229.9817 PRESSURE: 3304 -4368.64 -93.0736 -71.211 -93.0736 -4358.5 -18.595 -71.211 -18.595 -3946.55 GPRESSURE: 3304 -4369.47 -90.2598 -70.5489 -95.5636 -4363.52 -18.9352 -67.358 -21.0622 -3956.33 ENERGY: 3304 2604.4121 3629.3088 5545.4595 9.7952 -91215.9337 2467.1884 0.0000 0.0000 0.0000 -76959.7696 0.0000 -76959.7696 -76959.7696 0.0000 -4224.5637 -4229.7725 329585.6008 -4224.5637 -4229.7725 PRESSURE: 3305 -4366.2 -92.6446 -69.018 -92.6446 -4350.91 -21.8462 -69.018 -21.8462 -3931.32 GPRESSURE: 3305 -4373.4 -89.6835 -69.1463 -95.7787 -4363.64 -20.9653 -65.3281 -23.3292 -3951.07 ENERGY: 3305 2603.4560 3630.3096 5545.3718 9.8748 -91215.2709 2468.8410 0.0000 0.0000 0.0000 -76957.4177 0.0000 -76957.4177 -76957.4177 0.0000 -4216.1455 -4229.3740 329585.6008 -4216.1455 -4229.3740 LINE MINIMIZER BRACKET: DX 0.000502837 0.00100567 DU -0.303085 2.3519 DUDX -1546.42 356.905 4169.6 PRESSURE: 3306 -4368.98 -93.1299 -71.4347 -93.1299 -4359.34 -18.2856 -71.4347 -18.2856 -3948.07 GPRESSURE: 3306 -4369.06 -90.3298 -70.6976 -95.5615 -4363.49 -18.7417 -67.5655 -20.8462 -3956.78 ENERGY: 3306 2604.6331 3629.2581 5545.4697 9.7897 -91215.9603 2467.0517 0.0000 0.0000 0.0000 -76959.7580 0.0000 -76959.7580 -76959.7580 0.0000 -4225.4620 -4229.7753 329585.6008 -4225.4620 -4229.7753 LINE MINIMIZER BRACKET: DX 9.35051e-05 0.00100567 DU -0.0116158 2.3519 DUDX 2.7349 356.905 4169.6 PRESSURE: 3307 -4368.64 -93.0736 -71.211 -93.0736 -4358.5 -18.595 -71.211 -18.595 -3946.55 GPRESSURE: 3307 -4369.47 -90.2598 -70.5489 -95.5636 -4363.52 -18.9353 -67.358 -21.0622 -3956.33 ENERGY: 3307 2604.4121 3629.3088 5545.4595 9.7952 -91215.9337 2467.1884 0.0000 0.0000 0.0000 -76959.7696 0.0000 -76959.7696 -76959.7696 0.0000 -4224.5637 -4229.7725 329585.6008 -4224.5637 -4229.7725 LINE MINIMIZER REDUCING GRADIENT FROM 3468.54 TO 3.46854 PRESSURE: 3308 -4366.16 -91.8556 -69.4603 -91.8556 -4354.5 -20.5115 -69.4603 -20.5115 -3945.14 GPRESSURE: 3308 -4368.02 -88.7984 -70.214 -94.0882 -4361.07 -20.091 -66.4782 -21.944 -3954.48 ENERGY: 3308 2603.3776 3629.6141 5545.3645 9.7649 -91216.9604 2467.9197 0.0000 0.0000 0.0000 -76960.9197 0.0000 -76960.9197 -76960.9197 0.0000 -4221.9313 -4227.8563 329585.6008 -4221.9313 -4227.8563 PRESSURE: 3309 -4364.59 -90.6968 -67.8412 -90.6968 -4351.49 -22.355 -67.8412 -22.355 -3944.56 GPRESSURE: 3309 -4366.68 -87.3968 -70.006 -92.6725 -4358.78 -21.1905 -65.7319 -22.7646 -3952.68 ENERGY: 3309 2602.9035 3630.1064 5545.2810 9.7428 -91218.0584 2468.7387 0.0000 0.0000 0.0000 -76961.2859 0.0000 -76961.2859 -76961.2859 0.0000 -4220.2148 -4226.0470 329585.6008 -4220.2148 -4226.0470 PRESSURE: 3310 -4364.03 -88.3125 -64.4341 -88.3125 -4347.82 -26.0899 -64.4341 -26.0899 -3945.64 GPRESSURE: 3310 -4364.12 -84.5268 -69.4079 -89.7664 -4354.05 -23.4692 -64.0507 -24.5003 -3948.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3310 2603.6395 3631.6524 5545.1488 9.7236 -91220.1578 2470.6449 0.0000 0.0000 0.0000 -76959.3487 0.0000 -76959.3487 -76959.3487 0.0000 -4219.1621 -4222.3837 329585.6008 -4219.1621 -4222.3837 LINE MINIMIZER BRACKET: DX 0.000472864 0.000945727 DU -0.366208 1.93717 DUDX -1666.91 138.053 3762.33 PRESSURE: 3311 -4364.72 -90.8215 -67.997 -90.8215 -4351.76 -22.1848 -67.997 -22.1848 -3944.59 GPRESSURE: 3311 -4366.82 -87.5467 -70.0224 -92.8235 -4359.01 -21.0951 -65.8017 -22.6963 -3952.87 ENERGY: 3311 2602.9257 3630.0487 5545.2889 9.7447 -91217.9554 2468.6528 0.0000 0.0000 0.0000 -76961.2947 0.0000 -76961.2947 -76961.2947 0.0000 -4220.3570 -4226.2357 329585.6008 -4220.3570 -4226.2357 LINE MINIMIZER BRACKET: DX 0.000425577 4.72864e-05 DU -0.37497 0.00876156 DUDX -1666.91 -42.6696 138.053 PRESSURE: 3312 -4364.71 -90.8091 -67.9795 -90.8091 -4351.73 -22.1969 -67.9795 -22.1969 -3944.6 GPRESSURE: 3312 -4366.81 -87.5317 -70.0192 -92.8079 -4358.99 -21.0996 -65.7926 -22.6981 -3952.86 ENERGY: 3312 2602.9232 3630.0544 5545.2881 9.7445 -91217.9680 2468.6614 0.0000 0.0000 0.0000 -76961.2964 0.0000 -76961.2964 -76961.2964 0.0000 -4220.3451 -4226.2196 329585.6008 -4220.3451 -4226.2196 LINE MINIMIZER BRACKET: DX 4.72864e-06 4.25577e-05 DU -0.00176071 0.0105223 DUDX -42.6696 -24.5797 138.053 PRESSURE: 3313 -4364.7 -90.801 -67.969 -90.801 -4351.71 -22.2188 -67.969 -22.2188 -3944.6 GPRESSURE: 3313 -4366.8 -87.5212 -70.0214 -92.7972 -4358.97 -21.1149 -65.7899 -22.7107 -3952.84 ENERGY: 3313 2602.9211 3630.0596 5545.2874 9.7443 -91217.9803 2468.6691 0.0000 0.0000 0.0000 -76961.2989 0.0000 -76961.2989 -76961.2989 0.0000 -4220.3355 -4226.2060 329585.6008 -4220.3355 -4226.2060 LINE MINIMIZER BRACKET: DX 4.25577e-06 3.83019e-05 DU -0.00250056 0.0130228 DUDX -24.5797 -8.32232 138.053 PRESSURE: 3314 -4364.69 -90.7955 -67.9587 -90.7955 -4351.69 -22.2344 -67.9587 -22.2344 -3944.6 GPRESSURE: 3314 -4366.79 -87.5137 -70.0222 -92.79 -4358.96 -21.1243 -65.7861 -22.7175 -3952.83 ENERGY: 3314 2602.9191 3630.0642 5545.2867 9.7442 -91217.9917 2468.6760 0.0000 0.0000 0.0000 -76961.3015 0.0000 -76961.3015 -76961.3015 0.0000 -4220.3274 -4226.1942 329585.6008 -4220.3274 -4226.1942 LINE MINIMIZER BRACKET: DX 3.83019e-06 3.44717e-05 DU -0.00252912 0.0155519 DUDX -8.32232 6.29887 138.053 PRESSURE: 3315 -4364.69 -90.7959 -67.9595 -90.7959 -4351.7 -22.2319 -67.9595 -22.2319 -3944.6 GPRESSURE: 3315 -4366.79 -87.5144 -70.0218 -92.7907 -4358.96 -21.1224 -65.7863 -22.7159 -3952.83 ENERGY: 3315 2602.9193 3630.0637 5545.2868 9.7442 -91217.9903 2468.6753 0.0000 0.0000 0.0000 -76961.3010 0.0000 -76961.3010 -76961.3010 0.0000 -4220.3280 -4226.1951 329585.6008 -4220.3280 -4226.1951 LINE MINIMIZER BRACKET: DX 3.83019e-07 3.44717e-05 DU -0.000485831 0.0155519 DUDX 4.83183 6.29887 138.053 PRESSURE: 3316 -4364.69 -90.7955 -67.9587 -90.7955 -4351.69 -22.2344 -67.9587 -22.2344 -3944.6 GPRESSURE: 3316 -4366.79 -87.5137 -70.0222 -92.79 -4358.96 -21.1243 -65.7861 -22.7175 -3952.83 ENERGY: 3316 2602.9191 3630.0642 5545.2867 9.7442 -91217.9916 2468.6760 0.0000 0.0000 0.0000 -76961.3014 0.0000 -76961.3014 -76961.3014 0.0000 -4220.3274 -4226.1942 329585.6008 -4220.3274 -4226.1942 LINE MINIMIZER REDUCING GRADIENT FROM 3439.8 TO 3.4398 PRESSURE: 3317 -4369.63 -91.0024 -66.902 -91.0024 -4357.78 -23.4893 -66.902 -23.4893 -3952.39 GPRESSURE: 3317 -4367.94 -88.1053 -69.5368 -93.3537 -4358.94 -21.5214 -64.9365 -23.0742 -3954.57 ENERGY: 3317 2604.2101 3630.6857 5545.1928 9.6925 -91221.9104 2469.6483 0.0000 0.0000 0.0000 -76962.4810 0.0000 -76962.4810 -76962.4810 0.0000 -4226.5975 -4227.1521 329585.6008 -4226.5975 -4227.1521 PRESSURE: 3318 -4375.4 -91.2449 -65.8671 -91.2449 -4364.54 -24.7261 -65.8671 -24.7261 -3960.86 GPRESSURE: 3318 -4369.19 -88.7307 -69.0884 -93.9512 -4358.88 -21.9098 -64.1178 -23.4203 -3956.3 ENERGY: 3318 2606.1808 3631.5080 5545.1087 9.6495 -91225.7980 2470.6972 0.0000 0.0000 0.0000 -76962.6540 0.0000 -76962.6540 -76962.6540 0.0000 -4233.6011 -4228.1217 329585.6008 -4233.6011 -4228.1217 PRESSURE: 3319 -4389.41 -91.6667 -63.7513 -91.6667 -4380.62 -27.2684 -63.7513 -27.2684 -3980.31 GPRESSURE: 3319 -4371.91 -89.9034 -68.1577 -95.0856 -4359.12 -22.7812 -62.4526 -24.2103 -3960.17 ENERGY: 3319 2612.1652 3633.7551 5544.9702 9.5890 -91233.7414 2473.0284 0.0000 0.0000 0.0000 -76960.2333 0.0000 -76960.2333 -76960.2333 0.0000 -4250.1126 -4230.3999 329585.6008 -4250.1126 -4230.3999 LINE MINIMIZER BRACKET: DX 0.000498162 0.000996324 DU -0.172989 2.42061 DUDX -1489.39 464.613 4387.27 PRESSURE: 3320 -4373.63 -91.1565 -66.1549 -91.1565 -4362.53 -24.3552 -66.1549 -24.3552 -3958.37 GPRESSURE: 3320 -4368.79 -88.5308 -69.2084 -93.7598 -4358.9 -21.7801 -64.3421 -23.3039 -3955.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320 2605.5474 3631.2522 5545.1317 9.6609 -91224.6778 2470.3892 0.0000 0.0000 0.0000 -76962.6963 0.0000 -76962.6963 -76962.6963 0.0000 -4231.5092 -4227.8314 329585.6008 -4231.5092 -4227.8314 LINE MINIMIZER BRACKET: DX 0.000355619 0.000142543 DU -0.215372 0.0423822 DUDX -1489.39 -94.8212 464.613 PRESSURE: 3321 -4373.83 -91.1654 -66.1269 -91.1654 -4362.79 -24.4068 -66.1269 -24.4068 -3958.69 GPRESSURE: 3321 -4368.83 -88.5525 -69.2005 -93.7816 -4358.92 -21.8028 -64.3214 -23.3257 -3955.88 ENERGY: 3321 2605.6210 3631.2822 5545.1289 9.6595 -91224.8218 2470.4261 0.0000 0.0000 0.0000 -76962.7040 0.0000 -76962.7040 -76962.7040 0.0000 -4231.7688 -4227.8765 329585.6008 -4231.7688 -4227.8765 LINE MINIMIZER BRACKET: DX 1.72334e-05 0.00012531 DU -0.00766738 0.0500496 DUDX -94.8212 -27.209 464.613 PRESSURE: 3322 -4373.98 -91.1721 -66.1069 -91.1721 -4362.96 -24.4466 -66.1069 -24.4466 -3958.9 GPRESSURE: 3322 -4368.86 -88.5689 -69.1953 -93.7972 -4358.91 -21.8213 -64.3068 -23.3432 -3955.93 ENERGY: 3322 2605.6751 3631.3043 5545.1269 9.6585 -91224.9178 2470.4530 0.0000 0.0000 0.0000 -76962.7002 0.0000 -76962.7002 -76962.7002 0.0000 -4231.9479 -4227.8990 329585.6008 -4231.9479 -4227.8990 LINE MINIMIZER BRACKET: DX 1.72334e-05 1.2531e-05 DU -0.00766738 0.00381517 DUDX -94.8212 -27.209 21.9802 PRESSURE: 3323 -4373.85 -91.1656 -66.1238 -91.1656 -4362.8 -24.4099 -66.1238 -24.4099 -3958.71 GPRESSURE: 3323 -4368.83 -88.5537 -69.1989 -93.7827 -4358.92 -21.8037 -64.319 -23.3265 -3955.89 ENERGY: 3323 2605.6264 3631.2844 5545.1287 9.6594 -91224.8314 2470.4288 0.0000 0.0000 0.0000 -76962.7037 0.0000 -76962.7037 -76962.7037 0.0000 -4231.7867 -4227.8789 329585.6008 -4231.7867 -4227.8789 LINE MINIMIZER BRACKET: DX 1.72334e-05 1.2531e-06 DU -0.00766738 0.000316831 DUDX -94.8212 -27.209 -22.2904 PRESSURE: 3324 -4373.83 -91.1654 -66.1269 -91.1654 -4362.79 -24.4068 -66.1269 -24.4068 -3958.69 GPRESSURE: 3324 -4368.83 -88.5525 -69.2005 -93.7816 -4358.92 -21.8027 -64.3214 -23.3257 -3955.88 ENERGY: 3324 2605.6210 3631.2822 5545.1289 9.6595 -91224.8218 2470.4261 0.0000 0.0000 0.0000 -76962.7040 0.0000 -76962.7040 -76962.7040 0.0000 -4231.7688 -4227.8765 329585.6008 -4231.7688 -4227.8765 LINE MINIMIZER REDUCING GRADIENT FROM 3499.8 TO 3.4998 PRESSURE: 3325 -4379.03 -90.4337 -66.968 -90.4337 -4369.3 -25.6891 -66.968 -25.6891 -3959.8 GPRESSURE: 3325 -4371.85 -88.4819 -69.6986 -93.9004 -4360.23 -22.1776 -64.7274 -23.5341 -3953.49 ENERGY: 3325 2606.9087 3631.4871 5545.0572 9.6139 -91228.4551 2471.4366 0.0000 0.0000 0.0000 -76963.9515 0.0000 -76963.9515 -76963.9515 0.0000 -4236.0443 -4228.5242 329585.6008 -4236.0443 -4228.5242 PRESSURE: 3326 -4385.03 -89.6743 -67.8107 -89.6743 -4376.69 -27.0304 -67.8107 -27.0304 -3961.79 GPRESSURE: 3326 -4374.95 -88.3821 -70.2029 -93.9824 -4361.7 -22.6184 -65.1437 -23.809 -3951.27 ENERGY: 3326 2608.7635 3631.9083 5545.0005 9.5842 -91232.1648 2472.5230 0.0000 0.0000 0.0000 -76964.3854 0.0000 -76964.3854 -76964.3854 0.0000 -4241.1690 -4229.3050 329585.6008 -4241.1690 -4229.3050 PRESSURE: 3327 -4399.27 -88.3297 -69.3776 -88.3297 -4393.42 -29.5708 -69.3776 -29.5708 -3967.96 GPRESSURE: 3327 -4381.17 -88.359 -71.1087 -94.3298 -4364.4 -23.3862 -65.8698 -24.2418 -3946.9 ENERGY: 3327 2614.1772 3633.3996 5544.9324 9.5724 -91239.4626 2474.9264 0.0000 0.0000 0.0000 -76962.4546 0.0000 -76962.4546 -76962.4546 0.0000 -4253.5503 -4230.8245 329585.6008 -4253.5503 -4230.8245 LINE MINIMIZER BRACKET: DX 0.000491781 0.000983562 DU -0.43394 1.9308 DUDX -1700.09 102.767 3720.6 PRESSURE: 3328 -4384.41 -89.7245 -67.7283 -89.7245 -4375.9 -26.8937 -67.7283 -26.8937 -3961.55 GPRESSURE: 3328 -4374.65 -88.3668 -70.1545 -93.9499 -4361.54 -22.5717 -65.1041 -23.7784 -3951.49 ENERGY: 3328 2608.5525 3631.8565 5545.0055 9.5864 -91231.7946 2472.4109 0.0000 0.0000 0.0000 -76964.3829 0.0000 -76964.3829 -76964.3829 0.0000 -4240.6234 -4229.2260 329585.6008 -4240.6234 -4229.2260 LINE MINIMIZER BRACKET: DX 4.91781e-05 0.000983562 DU -0.00255249 1.9308 DUDX -77.6976 102.767 3720.6 PRESSURE: 3329 -4384.84 -89.6881 -67.7881 -89.6881 -4376.43 -26.9809 -67.7881 -26.9809 -3961.72 GPRESSURE: 3329 -4374.86 -88.3741 -70.1913 -93.9692 -4361.65 -22.5983 -65.1355 -23.7946 -3951.35 ENERGY: 3329 2608.6927 3631.8908 5545.0021 9.5849 -91232.0510 2472.4857 0.0000 0.0000 0.0000 -76964.3947 0.0000 -76964.3947 -76964.3947 0.0000 -4240.9976 -4229.2895 329585.6008 -4240.9976 -4229.2895 LINE MINIMIZER BRACKET: DX 3.28405e-05 1.63377e-05 DU -0.0118322 0.00927974 DUDX -77.6976 42.8086 102.767 PRESSURE: 3330 -4384.79 -89.6911 -67.7778 -89.6911 -4376.38 -26.9726 -67.7778 -26.9726 -3961.71 GPRESSURE: 3330 -4374.84 -88.373 -70.1833 -93.9668 -4361.64 -22.596 -65.128 -23.7932 -3951.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3330 2608.6786 3631.8874 5545.0024 9.5851 -91232.0252 2472.4782 0.0000 0.0000 0.0000 -76964.3936 0.0000 -76964.3936 -76964.3936 0.0000 -4240.9599 -4229.2830 329585.6008 -4240.9599 -4229.2830 LINE MINIMIZER BRACKET: DX 3.28405e-06 1.63377e-05 DU -0.00111123 0.00927974 DUDX 30.7507 42.8086 102.767 PRESSURE: 3331 -4384.84 -89.6881 -67.7881 -89.6881 -4376.43 -26.9809 -67.7881 -26.9809 -3961.72 GPRESSURE: 3331 -4374.86 -88.3741 -70.1913 -93.9692 -4361.65 -22.5983 -65.1355 -23.7946 -3951.35 ENERGY: 3331 2608.6927 3631.8908 5545.0021 9.5849 -91232.0510 2472.4857 0.0000 0.0000 0.0000 -76964.3947 0.0000 -76964.3947 -76964.3947 0.0000 -4240.9976 -4229.2895 329585.6008 -4240.9976 -4229.2895 LINE MINIMIZER REDUCING GRADIENT FROM 3307.83 TO 3.30783 PRESSURE: 3332 -4379.45 -86.8825 -68.8334 -86.8825 -4368.41 -28.8878 -68.8334 -28.8878 -3954.07 GPRESSURE: 3332 -4373.71 -85.4684 -71.2352 -90.9859 -4358.19 -24.7437 -65.8129 -25.5655 -3946.25 ENERGY: 3332 2607.5062 3631.0791 5544.9778 9.5638 -91231.8986 2473.2001 0.0000 0.0000 0.0000 -76965.5717 0.0000 -76965.5717 -76965.5717 0.0000 -4233.9786 -4226.0500 329585.6008 -4233.9786 -4226.0500 PRESSURE: 3333 -4374.85 -84.1332 -69.7656 -84.1332 -4361.21 -30.736 -69.7656 -30.736 -3947.1 GPRESSURE: 3333 -4372.63 -82.6285 -72.1694 -88.0536 -4354.86 -26.8448 -66.3818 -27.2819 -3941.16 ENERGY: 3333 2606.9041 3630.4603 5544.9649 9.5539 -91231.7676 2473.9854 0.0000 0.0000 0.0000 -76965.8989 0.0000 -76965.8989 -76965.8989 0.0000 -4227.7197 -4222.8841 329585.6008 -4227.7197 -4222.8841 PRESSURE: 3334 -4368.11 -78.4219 -71.6735 -78.4219 -4348.87 -34.4317 -71.6735 -34.4317 -3935.38 GPRESSURE: 3334 -4370.82 -76.721 -74.0743 -81.9747 -4348.18 -31.0642 -67.5592 -30.7483 -3931.22 ENERGY: 3334 2607.4534 3629.8015 5544.9737 9.5680 -91231.5478 2475.7711 0.0000 0.0000 0.0000 -76963.9800 0.0000 -76963.9800 -76963.9800 0.0000 -4217.4562 -4216.7390 329585.6008 -4217.4562 -4216.7390 LINE MINIMIZER BRACKET: DX 0.000497191 0.000994382 DU -0.327204 1.91894 DUDX -1563.82 180.447 3673.73 PRESSURE: 3335 -4375.33 -84.4389 -69.6657 -84.4389 -4361.97 -30.5505 -69.6657 -30.5505 -3947.85 GPRESSURE: 3335 -4372.76 -82.9431 -72.0697 -88.38 -4355.23 -26.6314 -66.3201 -27.1099 -3941.74 ENERGY: 3335 2606.9409 3630.5176 5544.9658 9.5544 -91231.8019 2473.8975 0.0000 0.0000 0.0000 -76965.9258 0.0000 -76965.9258 -76965.9258 0.0000 -4228.3816 -4223.2469 329585.6008 -4228.3816 -4223.2469 LINE MINIMIZER BRACKET: DX 0.000443696 5.34949e-05 DU -0.354026 0.0268223 DUDX -1563.82 -7.14025 180.447 PRESSURE: 3336 -4375.27 -84.4071 -69.6756 -84.4071 -4361.91 -30.5678 -69.6756 -30.5678 -3947.77 GPRESSURE: 3336 -4372.75 -82.9106 -72.0797 -88.346 -4355.21 -26.6515 -66.326 -27.1261 -3941.69 ENERGY: 3336 2606.9369 3630.5117 5544.9657 9.5544 -91231.8008 2473.9062 0.0000 0.0000 0.0000 -76965.9258 0.0000 -76965.9258 -76965.9258 0.0000 -4228.3177 -4223.2134 329585.6008 -4228.3177 -4223.2134 LINE MINIMIZER BRACKET: DX 5.34949e-06 4.81454e-05 DU -4.79563e-05 0.0268703 DUDX -7.14025 11.601 180.447 PRESSURE: 3337 -4375.28 -84.4172 -69.6725 -84.4172 -4361.92 -30.5626 -69.6725 -30.5626 -3947.79 GPRESSURE: 3337 -4372.75 -82.9211 -72.0767 -88.3568 -4355.21 -26.6452 -66.3241 -27.1214 -3941.7 ENERGY: 3337 2606.9380 3630.5134 5544.9657 9.5544 -91231.7978 2473.9038 0.0000 0.0000 0.0000 -76965.9225 0.0000 -76965.9225 -76965.9225 0.0000 -4228.3318 -4223.2189 329585.6008 -4228.3318 -4223.2189 LINE MINIMIZER BRACKET: DX 1.50881e-06 4.81454e-05 DU -0.00327356 0.0268703 DUDX 6.29174 11.601 180.447 PRESSURE: 3338 -4375.27 -84.4071 -69.6756 -84.4071 -4361.91 -30.5678 -69.6756 -30.5678 -3947.77 GPRESSURE: 3338 -4372.75 -82.9106 -72.0797 -88.346 -4355.21 -26.6515 -66.326 -27.1261 -3941.69 ENERGY: 3338 2606.9369 3630.5117 5544.9657 9.5544 -91231.8007 2473.9062 0.0000 0.0000 0.0000 -76965.9258 0.0000 -76965.9258 -76965.9258 0.0000 -4228.3177 -4223.2134 329585.6008 -4228.3177 -4223.2134 LINE MINIMIZER REDUCING GRADIENT FROM 3563.53 TO 3.56353 PRESSURE: 3339 -4366.79 -84.5486 -67.5705 -84.5486 -4352.66 -29.9944 -67.5705 -29.9944 -3941.59 GPRESSURE: 3339 -4370.18 -82.0534 -70.6493 -87.2769 -4354.03 -27.4518 -64.4643 -28.0238 -3940.15 ENERGY: 3339 2605.1282 3629.3253 5544.9662 9.5672 -91230.7267 2474.5748 0.0000 0.0000 0.0000 -76967.1649 0.0000 -76967.1649 -76967.1649 0.0000 -4220.3475 -4221.4553 329585.6008 -4220.3475 -4221.4553 PRESSURE: 3340 -4359.01 -84.6442 -65.4535 -84.6442 -4344.24 -29.3493 -65.4535 -29.3493 -3936.13 GPRESSURE: 3340 -4367.56 -81.1486 -69.1976 -86.1725 -4352.94 -28.1883 -62.5828 -28.8617 -3938.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3340 2603.9393 3628.3491 5544.9789 9.5918 -91229.6183 2475.3169 0.0000 0.0000 0.0000 -76967.4424 0.0000 -76967.4424 -76967.4424 0.0000 -4213.1241 -4219.7047 329585.6008 -4213.1241 -4219.7047 PRESSURE: 3341 -4346.14 -84.761 -61.2248 -84.761 -4329.82 -28.055 -61.2248 -28.055 -3927.55 GPRESSURE: 3341 -4362.74 -79.2809 -66.2966 -83.8834 -4350.94 -29.691 -58.804 -30.5741 -3935.73 ENERGY: 3341 2603.4212 3627.0271 5545.0407 9.6757 -91227.5163 2477.0236 0.0000 0.0000 0.0000 -76965.3281 0.0000 -76965.3281 -76965.3281 0.0000 -4201.1710 -4216.4709 329585.6008 -4201.1710 -4216.4709 LINE MINIMIZER BRACKET: DX 0.000477661 0.000955322 DU -0.277508 2.11428 DUDX -1632.81 299.131 4170.01 PRESSURE: 3342 -4360.28 -84.6198 -65.813 -84.6198 -4345.63 -29.4608 -65.813 -29.4608 -3937.05 GPRESSURE: 3342 -4368.01 -81.2937 -69.4431 -86.353 -4353.14 -28.0643 -62.9028 -28.7213 -3938.92 ENERGY: 3342 2604.0976 3628.5002 5544.9759 9.5868 -91229.8279 2475.1856 0.0000 0.0000 0.0000 -76967.4818 0.0000 -76967.4818 -76967.4818 0.0000 -4214.3211 -4220.0241 329585.6008 -4214.3211 -4220.0241 LINE MINIMIZER BRACKET: DX 0.000396487 8.11741e-05 DU -0.316973 0.0394652 DUDX -1632.81 -29.2996 299.131 PRESSURE: 3343 -4360.15 -84.6316 -65.7762 -84.6316 -4345.49 -29.4501 -65.7762 -29.4501 -3936.96 GPRESSURE: 3343 -4367.96 -81.289 -69.4177 -86.3448 -4353.12 -28.0777 -62.8699 -28.7363 -3938.89 ENERGY: 3343 2604.0810 3628.4848 5544.9762 9.5873 -91229.8048 2475.1986 0.0000 0.0000 0.0000 -76967.4770 0.0000 -76967.4770 -76967.4770 0.0000 -4214.1979 -4219.9898 329585.6008 -4214.1979 -4219.9898 LINE MINIMIZER BRACKET: DX 0.000396487 8.11741e-06 DU -0.316973 0.00482954 DUDX -1632.81 -29.2996 3.56705 PRESSURE: 3344 -4360.27 -84.62 -65.8094 -84.62 -4345.62 -29.4598 -65.8094 -29.4598 -3937.04 GPRESSURE: 3344 -4368 -81.2922 -69.4406 -86.3511 -4353.14 -28.0657 -62.8997 -28.7228 -3938.92 ENERGY: 3344 2604.0960 3628.4986 5544.9759 9.5868 -91229.8261 2475.1869 0.0000 0.0000 0.0000 -76967.4819 0.0000 -76967.4819 -76967.4819 0.0000 -4214.3094 -4220.0213 329585.6008 -4214.3094 -4220.0213 LINE MINIMIZER BRACKET: DX 8.11741e-07 7.30567e-06 DU -8.84873e-05 0.00491803 DUDX -29.2996 -26.015 3.56705 PRESSURE: 3345 -4360.26 -84.6208 -65.806 -84.6208 -4345.6 -29.4594 -65.806 -29.4594 -3937.03 GPRESSURE: 3345 -4368 -81.2915 -69.4383 -86.3502 -4353.14 -28.0672 -62.8966 -28.7247 -3938.91 ENERGY: 3345 2604.0945 3628.4972 5544.9759 9.5869 -91229.8238 2475.1881 0.0000 0.0000 0.0000 -76967.4812 0.0000 -76967.4812 -76967.4812 0.0000 -4214.2980 -4220.0179 329585.6008 -4214.2980 -4220.0179 LINE MINIMIZER BRACKET: DX 8.11741e-07 7.30567e-07 DU -8.84873e-05 0.000693518 DUDX -29.2996 -26.015 -23.0618 PRESSURE: 3346 -4360.27 -84.62 -65.8094 -84.62 -4345.62 -29.4598 -65.8094 -29.4598 -3937.04 GPRESSURE: 3346 -4368 -81.2922 -69.4406 -86.3511 -4353.14 -28.0657 -62.8997 -28.7228 -3938.92 ENERGY: 3346 2604.0960 3628.4986 5544.9759 9.5868 -91229.8261 2475.1869 0.0000 0.0000 0.0000 -76967.4819 0.0000 -76967.4819 -76967.4819 0.0000 -4214.3094 -4220.0213 329585.6008 -4214.3094 -4220.0213 LINE MINIMIZER REDUCING GRADIENT FROM 3466.79 TO 3.46679 PRESSURE: 3347 -4357.35 -86.1476 -64.3236 -86.1476 -4347.76 -27.3936 -64.3236 -27.3936 -3937.23 GPRESSURE: 3347 -4365.37 -81.9293 -68.3721 -86.9626 -4355.58 -27.1257 -62.2077 -28.1999 -3940.11 ENERGY: 3347 2604.5699 3627.9492 5544.9625 9.6409 -91231.8377 2475.9461 0.0000 0.0000 0.0000 -76968.7691 0.0000 -76968.7691 -76968.7691 0.0000 -4214.1133 -4220.3552 329585.6008 -4214.1133 -4220.3552 PRESSURE: 3348 -4355.25 -87.6812 -62.7902 -87.6812 -4350.7 -25.2745 -62.7902 -25.2745 -3938.18 GPRESSURE: 3348 -4362.83 -82.5849 -67.2471 -87.5844 -4358.09 -26.1394 -61.4587 -27.6341 -3941.37 ENERGY: 3348 2605.5470 3627.5776 5544.9600 9.7107 -91233.8895 2476.7757 0.0000 0.0000 0.0000 -76969.3186 0.0000 -76969.3186 -76969.3186 0.0000 -4214.7120 -4220.7668 329585.6008 -4214.7120 -4220.7668 PRESSURE: 3349 -4353.22 -90.7948 -59.8325 -90.7948 -4358.57 -21.1237 -59.8325 -21.1237 -3942.34 GPRESSURE: 3349 -4357.75 -83.9535 -65.063 -88.8889 -4362.92 -24.2762 -60.0398 -26.6072 -3944.06 ENERGY: 3349 2609.0135 3627.3677 5544.9871 9.8972 -91237.9030 2478.6479 0.0000 0.0000 0.0000 -76967.9895 0.0000 -76967.9895 -76967.9895 0.0000 -4218.0464 -4221.5741 329585.6008 -4218.0464 -4221.5741 LINE MINIMIZER BRACKET: DX 0.000483869 0.000967739 DU -0.54953 1.32908 DUDX -1867.13 -265.465 2946.19 PRESSURE: 3350 -4354.92 -87.9869 -62.4989 -87.9869 -4351.34 -24.8651 -62.4989 -24.8651 -3938.41 GPRESSURE: 3350 -4362.33 -82.7141 -67.0371 -87.7093 -4358.56 -25.9581 -61.3247 -27.5373 -3941.58 TIMING: 3350 CPU: 33.357, 0.00957768/step Wall: 33.357, 0.00957768/step, 0.0017293 hours remaining, 3640.230469 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 2605.8028 3627.5246 5544.9608 9.7265 -91234.2750 2476.9501 0.0000 0.0000 0.0000 -76969.3102 0.0000 -76969.3102 -76969.3102 0.0000 -4214.8923 -4220.8239 329585.6008 -4214.8923 -4220.8239 LINE MINIMIZER BRACKET: DX 0.000483869 9.67739e-05 DU -0.54953 0.0084098 DUDX -1867.13 -265.465 55.2292 PRESSURE: 3351 -4355.13 -87.7871 -62.684 -87.7871 -4350.93 -25.1255 -62.684 -25.1255 -3938.25 GPRESSURE: 3351 -4362.65 -82.6245 -67.17 -87.6212 -4358.26 -26.0757 -61.4111 -27.6034 -3941.44 ENERGY: 3351 2605.6410 3627.5568 5544.9602 9.7166 -91234.0313 2476.8411 0.0000 0.0000 0.0000 -76969.3157 0.0000 -76969.3157 -76969.3157 0.0000 -4214.7724 -4220.7842 329585.6008 -4214.7724 -4220.7842 LINE MINIMIZER BRACKET: DX 0.000483869 3.64536e-05 DU -0.54953 0.00291692 DUDX -1867.13 -265.465 -144.672 PRESSURE: 3352 -4355.25 -87.6812 -62.7902 -87.6812 -4350.7 -25.2745 -62.7902 -25.2745 -3938.18 GPRESSURE: 3352 -4362.83 -82.5849 -67.2471 -87.5844 -4358.09 -26.1394 -61.4587 -27.6341 -3941.37 ENERGY: 3352 2605.5470 3627.5776 5544.9600 9.7107 -91233.8895 2476.7757 0.0000 0.0000 0.0000 -76969.3186 0.0000 -76969.3186 -76969.3186 0.0000 -4214.7120 -4220.7668 329585.6008 -4214.7120 -4220.7668 LINE MINIMIZER REDUCING GRADIENT FROM 3733.92 TO 3.73392 PRESSURE: 3353 -4361.56 -86.9834 -62.7509 -86.9834 -4356.68 -25.2374 -62.7509 -25.2374 -3941.84 GPRESSURE: 3353 -4364.05 -82.3176 -66.277 -86.8901 -4356.73 -26.3828 -61.6271 -27.7387 -3940.54 ENERGY: 3353 2607.5032 3627.8939 5544.9155 9.7646 -91238.2069 2477.4969 0.0000 0.0000 0.0000 -76970.6329 0.0000 -76970.6329 -76970.6329 0.0000 -4220.0292 -4220.4379 329585.6008 -4220.0292 -4220.4379 PRESSURE: 3354 -4368.73 -86.3229 -62.7089 -86.3229 -4363.4 -25.115 -62.7089 -25.115 -3946.33 GPRESSURE: 3354 -4365.39 -82.0948 -65.2837 -86.2346 -4355.37 -26.5481 -61.7777 -27.7617 -3939.82 ENERGY: 3354 2610.0948 3628.3866 5544.8803 9.8324 -91242.5533 2478.2863 0.0000 0.0000 0.0000 -76971.0728 0.0000 -76971.0728 -76971.0728 0.0000 -4226.1549 -4220.1926 329585.6008 -4226.1549 -4220.1926 PRESSURE: 3355 -4385.69 -84.8211 -62.6149 -84.8211 -4379.22 -24.9917 -62.6149 -24.9917 -3957.56 GPRESSURE: 3355 -4368.51 -81.4596 -63.2683 -84.7352 -4352.87 -27.0172 -62.0357 -27.9527 -3938.5 ENERGY: 3355 2617.1859 3629.9020 5544.8376 10.0098 -91251.3273 2480.0717 0.0000 0.0000 0.0000 -76969.3204 0.0000 -76969.3204 -76969.3204 0.0000 -4240.8242 -4219.9630 329585.6008 -4240.8242 -4219.9630 LINE MINIMIZER BRACKET: DX 0.000478074 0.000956149 DU -0.439901 1.75239 DUDX -1852.48 30.5674 3804.42 PRESSURE: 3356 -4367.94 -86.3749 -62.7149 -86.3749 -4362.7 -25.141 -62.7149 -25.141 -3945.86 GPRESSURE: 3356 -4365.21 -82.1024 -65.3857 -86.2851 -4355.51 -26.5449 -61.7664 -27.7715 -3939.91 ENERGY: 3356 2609.8070 3628.3294 5544.8834 9.8250 -91242.1134 2478.2043 0.0000 0.0000 0.0000 -76971.0643 0.0000 -76971.0643 -76971.0643 0.0000 -4225.5015 -4220.2090 329585.6008 -4225.5015 -4220.2090 LINE MINIMIZER BRACKET: DX 4.78074e-05 0.000956149 DU -0.00853159 1.75239 DUDX -157.888 30.5674 3804.42 PRESSURE: 3357 -4368.65 -86.3273 -62.7136 -86.3273 -4363.33 -25.1226 -62.7136 -25.1226 -3946.29 GPRESSURE: 3357 -4365.36 -82.0943 -65.2984 -86.2387 -4355.38 -26.5523 -61.7814 -27.768 -3939.83 ENERGY: 3357 2610.0657 3628.3808 5544.8806 9.8317 -91242.5093 2478.2781 0.0000 0.0000 0.0000 -76971.0724 0.0000 -76971.0724 -76971.0724 0.0000 -4226.0894 -4220.1940 329585.6008 -4226.0894 -4220.1940 LINE MINIMIZER BRACKET: DX 4.78074e-06 0.000956149 DU -0.000379496 1.75239 DUDX 11.6928 30.5674 3804.42 PRESSURE: 3358 -4368.73 -86.3229 -62.7089 -86.3229 -4363.4 -25.115 -62.7089 -25.115 -3946.33 GPRESSURE: 3358 -4365.39 -82.0948 -65.2837 -86.2346 -4355.37 -26.5481 -61.7777 -27.7616 -3939.82 ENERGY: 3358 2610.0948 3628.3866 5544.8803 9.8324 -91242.5532 2478.2863 0.0000 0.0000 0.0000 -76971.0728 0.0000 -76971.0728 -76971.0728 0.0000 -4226.1549 -4220.1926 329585.6008 -4226.1549 -4220.1926 LINE MINIMIZER REDUCING GRADIENT FROM 3830.87 TO 3.83087 PRESSURE: 3359 -4375.54 -86.0747 -61.1847 -86.0747 -4365.93 -24.6097 -61.1847 -24.6097 -3948.26 GPRESSURE: 3359 -4369.12 -82.9524 -62.0931 -86.2072 -4353.89 -26.3594 -59.9682 -27.0094 -3938.29 ENERGY: 3359 2610.5195 3628.7060 5544.8041 9.8319 -91245.2181 2478.9664 0.0000 0.0000 0.0000 -76972.3903 0.0000 -76972.3903 -76972.3903 0.0000 -4229.9115 -4220.4335 329585.6008 -4229.9115 -4220.4335 PRESSURE: 3360 -4383.23 -85.8911 -59.6673 -85.8911 -4369.43 -24.1368 -59.6673 -24.1368 -3951.1 GPRESSURE: 3360 -4372.94 -83.8843 -58.8929 -86.2453 -4352.56 -26.2139 -58.1551 -26.2989 -3936.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3360 2611.5068 3629.2011 5544.7390 9.8439 -91247.9547 2479.7192 0.0000 0.0000 0.0000 -76972.9447 0.0000 -76972.9447 -76972.9447 0.0000 -4234.5861 -4220.7960 329585.6008 -4234.5861 -4220.7960 PRESSURE: 3361 -4400.86 -85.4682 -56.7194 -85.4682 -4378.8 -23.0263 -56.7194 -23.0263 -3959.21 GPRESSURE: 3361 -4380.48 -85.6893 -52.547 -86.279 -4349.87 -25.7885 -54.5747 -24.7272 -3934.16 ENERGY: 3361 2615.1724 3630.7189 5544.6418 9.9052 -91253.3071 2481.4458 0.0000 0.0000 0.0000 -76971.4230 0.0000 -76971.4230 -76971.4230 0.0000 -4246.2933 -4221.5053 329585.6008 -4246.2933 -4221.5053 LINE MINIMIZER BRACKET: DX 0.000450123 0.000900247 DU -0.554418 1.5217 DUDX -1988.63 -144.551 3556.38 PRESSURE: 3362 -4384.84 -85.8537 -59.3612 -85.8537 -4370.22 -24.0099 -59.3612 -24.0099 -3951.72 GPRESSURE: 3362 -4373.69 -84.0693 -58.2504 -86.2545 -4352.29 -26.1554 -57.788 -26.1248 -3936.57 ENERGY: 3362 2611.7719 3629.3212 5544.7273 9.8478 -91248.4808 2479.8786 0.0000 0.0000 0.0000 -76972.9341 0.0000 -76972.9341 -76972.9341 0.0000 -4235.5961 -4220.8479 329585.6008 -4235.5961 -4220.8479 LINE MINIMIZER BRACKET: DX 0.000450123 9.00247e-05 DU -0.554418 0.0106118 DUDX -1988.63 -144.551 224.721 PRESSURE: 3363 -4383.69 -85.8748 -59.5819 -85.8748 -4369.67 -24.1063 -59.5819 -24.1063 -3951.26 GPRESSURE: 3363 -4373.17 -83.9295 -58.7153 -86.2431 -4352.51 -26.2024 -58.0529 -26.2563 -3936.79 ENERGY: 3363 2611.5776 3629.2335 5544.7358 9.8449 -91248.1128 2479.7628 0.0000 0.0000 0.0000 -76972.9582 0.0000 -76972.9582 -76972.9582 0.0000 -4234.8763 -4220.8254 329585.6008 -4234.8763 -4220.8254 LINE MINIMIZER BRACKET: DX 2.47938e-05 6.52309e-05 DU -0.0135523 0.0241641 DUDX -144.551 -42.8026 224.721 PRESSURE: 3364 -4383.81 -85.8717 -59.5657 -85.8717 -4369.73 -24.0933 -59.5657 -24.0933 -3951.31 GPRESSURE: 3364 -4373.23 -83.9421 -58.6742 -86.2433 -4352.49 -26.1943 -58.0319 -26.2401 -3936.77 ENERGY: 3364 2611.5965 3629.2421 5544.7349 9.8452 -91248.1518 2479.7743 0.0000 0.0000 0.0000 -76972.9588 0.0000 -76972.9588 -76972.9588 0.0000 -4234.9501 -4220.8301 329585.6008 -4234.9501 -4220.8301 LINE MINIMIZER BRACKET: DX 6.52309e-06 5.87078e-05 DU -0.000580648 0.0247448 DUDX -42.8026 -16.0125 224.721 PRESSURE: 3365 -4383.91 -85.8683 -59.5513 -85.8683 -4369.78 -24.0865 -59.5513 -24.0865 -3951.34 GPRESSURE: 3365 -4373.27 -83.9533 -58.6385 -86.243 -4352.47 -26.1915 -58.0139 -26.2305 -3936.74 ENERGY: 3365 2611.6136 3629.2499 5544.7341 9.8454 -91248.1820 2479.7847 0.0000 0.0000 0.0000 -76972.9543 0.0000 -76972.9543 -76972.9543 0.0000 -4235.0109 -4220.8288 329585.6008 -4235.0109 -4220.8288 LINE MINIMIZER BRACKET: DX 6.52309e-06 5.87078e-06 DU -0.000580648 0.00447464 DUDX -42.8026 -16.0125 8.03888 PRESSURE: 3366 -4383.82 -85.8714 -59.5677 -85.8714 -4369.73 -24.0927 -59.5677 -24.0927 -3951.31 GPRESSURE: 3366 -4373.23 -83.9434 -58.674 -86.2434 -4352.49 -26.1942 -58.0336 -26.2393 -3936.76 ENERGY: 3366 2611.5982 3629.2429 5544.7348 9.8452 -91248.1529 2479.7754 0.0000 0.0000 0.0000 -76972.9565 0.0000 -76972.9565 -76972.9565 0.0000 -4234.9540 -4220.8278 329585.6008 -4234.9540 -4220.8278 LINE MINIMIZER BRACKET: DX 6.52309e-06 5.87078e-07 DU -0.000580648 0.00235951 DUDX -42.8026 -16.0125 -13.5923 PRESSURE: 3367 -4383.81 -85.8717 -59.5657 -85.8717 -4369.73 -24.0933 -59.5657 -24.0933 -3951.31 GPRESSURE: 3367 -4373.23 -83.9421 -58.6742 -86.2433 -4352.49 -26.1943 -58.0319 -26.2401 -3936.77 ENERGY: 3367 2611.5965 3629.2421 5544.7349 9.8452 -91248.1518 2479.7743 0.0000 0.0000 0.0000 -76972.9588 0.0000 -76972.9588 -76972.9588 0.0000 -4234.9501 -4220.8301 329585.6008 -4234.9501 -4220.8301 LINE MINIMIZER REDUCING GRADIENT FROM 3876.71 TO 3.87671 PRESSURE: 3368 -4378.32 -85.4253 -59.4278 -85.4253 -4363.56 -22.9795 -59.4278 -22.9795 -3946.89 GPRESSURE: 3368 -4371.4 -83.8972 -58.2247 -85.7219 -4351.63 -25.6229 -58.8569 -25.426 -3936.72 ENERGY: 3368 2609.3286 3628.9502 5544.6349 9.7818 -91247.3894 2480.4396 0.0000 0.0000 0.0000 -76974.2543 0.0000 -76974.2543 -76974.2543 0.0000 -4229.5907 -4219.9171 329585.6008 -4229.5907 -4219.9171 PRESSURE: 3369 -4373.69 -84.9397 -59.2846 -84.9397 -4358.27 -21.933 -59.2846 -21.933 -3943.28 GPRESSURE: 3369 -4369.66 -83.813 -57.7543 -85.1703 -4350.86 -25.1276 -59.6621 -24.684 -3936.71 ENERGY: 3369 2607.6408 3628.8380 5544.5475 9.7317 -91246.6423 2481.1751 0.0000 0.0000 0.0000 -76974.7092 0.0000 -76974.7092 -76974.7092 0.0000 -4225.0804 -4219.0764 329585.6008 -4225.0804 -4219.0764 PRESSURE: 3370 -4367.08 -83.9722 -59.0397 -83.9722 -4350.27 -19.8108 -59.0397 -19.8108 -3938.75 GPRESSURE: 3370 -4366.51 -83.6574 -56.8295 -84.0609 -4349.51 -24.1478 -61.2806 -23.1925 -3937.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370 2606.0064 3629.1536 5544.4109 9.6712 -91245.2738 2482.8591 0.0000 0.0000 0.0000 -76973.1725 0.0000 -76973.1725 -76973.1725 0.0000 -4218.6978 -4217.6779 329585.6008 -4218.6978 -4217.6779 LINE MINIMIZER BRACKET: DX 0.00044826 0.000896519 DU -0.454948 1.53672 DUDX -1979.69 -80.6426 3728.66 PRESSURE: 3371 -4372.87 -84.8318 -59.2483 -84.8318 -4357.31 -21.7133 -59.2483 -21.7133 -3942.63 GPRESSURE: 3371 -4369.32 -83.7866 -57.6512 -85.0503 -4350.71 -25.0199 -59.8142 -24.5273 -3936.68 ENERGY: 3371 2607.3729 3628.8372 5544.5316 9.7232 -91246.4863 2481.3306 0.0000 0.0000 0.0000 -76974.6909 0.0000 -76974.6909 -76974.6909 0.0000 -4224.2703 -4218.9045 329585.6008 -4224.2703 -4218.9045 LINE MINIMIZER BRACKET: DX 0.00044826 8.96519e-05 DU -0.454948 0.0183314 DUDX -1979.69 -80.6426 299.601 PRESSURE: 3372 -4373.58 -84.9236 -59.2821 -84.9236 -4358.13 -21.9042 -59.2821 -21.9042 -3943.19 GPRESSURE: 3372 -4369.62 -83.8082 -57.7424 -85.1521 -4350.84 -25.1141 -59.6866 -24.6634 -3936.7 ENERGY: 3372 2607.6015 3628.8375 5544.5452 9.7304 -91246.6214 2481.1969 0.0000 0.0000 0.0000 -76974.7099 0.0000 -76974.7099 -76974.7099 0.0000 -4224.9652 -4219.0531 329585.6008 -4224.9652 -4219.0531 LINE MINIMIZER BRACKET: DX 1.26787e-05 7.69733e-05 DU -0.000647196 0.0189786 DUDX -80.6426 -26.828 299.601 PRESSURE: 3373 -4373.51 -84.9189 -59.2828 -84.9189 -4358.04 -21.8825 -59.2828 -21.8825 -3943.13 GPRESSURE: 3373 -4369.6 -83.8101 -57.7376 -85.1465 -4350.82 -25.1023 -59.7029 -24.6472 -3936.7 ENERGY: 3373 2607.5779 3628.8372 5544.5439 9.7297 -91246.6062 2481.2102 0.0000 0.0000 0.0000 -76974.7074 0.0000 -76974.7074 -76974.7074 0.0000 -4224.8927 -4219.0366 329585.6008 -4224.8927 -4219.0366 LINE MINIMIZER BRACKET: DX 1.26787e-05 7.69733e-06 DU -0.000647196 0.00245064 DUDX -80.6426 -26.828 5.83846 PRESSURE: 3374 -4373.57 -84.9247 -59.2811 -84.9247 -4358.12 -21.9029 -59.2811 -21.9029 -3943.18 GPRESSURE: 3374 -4369.61 -83.8097 -57.7409 -85.1531 -4350.83 -25.1137 -59.6872 -24.6625 -3936.7 ENERGY: 3374 2607.5991 3628.8374 5544.5451 9.7304 -91246.6172 2481.1982 0.0000 0.0000 0.0000 -76974.7069 0.0000 -76974.7069 -76974.7069 0.0000 -4224.9548 -4219.0483 329585.6008 -4224.9548 -4219.0483 LINE MINIMIZER BRACKET: DX 1.26787e-05 7.69733e-07 DU -0.000647196 0.00291028 DUDX -80.6426 -26.828 -23.5433 PRESSURE: 3375 -4373.58 -84.9236 -59.2821 -84.9236 -4358.13 -21.9042 -59.2821 -21.9042 -3943.19 GPRESSURE: 3375 -4369.62 -83.8082 -57.7424 -85.1521 -4350.84 -25.1141 -59.6866 -24.6634 -3936.7 ENERGY: 3375 2607.6015 3628.8375 5544.5452 9.7304 -91246.6214 2481.1969 0.0000 0.0000 0.0000 -76974.7099 0.0000 -76974.7099 -76974.7099 0.0000 -4224.9652 -4219.0531 329585.6008 -4224.9652 -4219.0531 LINE MINIMIZER REDUCING GRADIENT FROM 3810.68 TO 3.81068 PRESSURE: 3376 -4368.84 -83.9039 -59.5074 -83.9039 -4349.7 -23.0361 -59.5074 -23.0361 -3937.59 GPRESSURE: 3376 -4369.69 -82.4934 -59.0067 -83.9168 -4348.37 -25.9446 -61.6242 -25.9877 -3936.88 ENERGY: 3376 2605.4638 3628.8443 5544.4587 9.6686 -91246.3286 2481.8671 0.0000 0.0000 0.0000 -76976.0260 0.0000 -76976.0260 -76976.0260 0.0000 -4218.7117 -4218.3140 329585.6008 -4218.7117 -4218.3140 PRESSURE: 3377 -4365.05 -82.8759 -59.7475 -82.8759 -4342.07 -24.1707 -59.7475 -24.1707 -3932.78 GPRESSURE: 3377 -4369.95 -81.1737 -60.2854 -82.672 -4345.93 -26.7794 -63.5776 -27.3193 -3937.09 ENERGY: 3377 2603.8926 3629.0653 5544.3845 9.6199 -91246.0604 2482.6029 0.0000 0.0000 0.0000 -76976.4951 0.0000 -76976.4951 -76976.4951 0.0000 -4213.2992 -4217.6592 329585.6008 -4213.2992 -4217.6592 PRESSURE: 3378 -4359.78 -80.7656 -60.2628 -80.7656 -4329.2 -26.4238 -60.2628 -26.4238 -3925.58 GPRESSURE: 3378 -4370.57 -78.4736 -62.8688 -80.12 -4341.16 -28.4391 -67.4995 -29.9722 -3937.62 ENERGY: 3378 2602.4523 3630.1505 5544.2731 9.5616 -91245.4759 2484.2743 0.0000 0.0000 0.0000 -76974.7642 0.0000 -76974.7642 -76974.7642 0.0000 -4204.8526 -4216.4496 329585.6008 -4204.8526 -4216.4496 LINE MINIMIZER BRACKET: DX 0.000449974 0.000899949 DU -0.469084 1.73093 DUDX -1885.75 41.9715 3909.6 PRESSURE: 3379 -4365.36 -82.9713 -59.7341 -82.9713 -4342.78 -24.0549 -59.7341 -24.0549 -3933.21 GPRESSURE: 3379 -4369.9 -81.2985 -60.168 -82.7888 -4346.16 -26.6928 -63.3912 -27.1832 -3937.05 ENERGY: 3379 2604.0243 3629.0336 5544.3914 9.6242 -91246.0698 2482.5264 0.0000 0.0000 0.0000 -76976.4701 0.0000 -76976.4701 -76976.4701 0.0000 -4213.7835 -4217.7026 329585.6008 -4213.7835 -4217.7026 LINE MINIMIZER BRACKET: DX 4.49974e-05 0.000899949 DU -0.0250451 1.73093 DUDX -150.905 41.9715 3909.6 PRESSURE: 3380 -4365.08 -82.8856 -59.7438 -82.8856 -4342.14 -24.1605 -59.7438 -24.1605 -3932.82 GPRESSURE: 3380 -4369.95 -81.1861 -60.2713 -82.6835 -4345.95 -26.7723 -63.557 -27.3067 -3937.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3380 2603.9055 3629.0620 5544.3852 9.6203 -91246.0599 2482.5953 0.0000 0.0000 0.0000 -76976.4916 0.0000 -76976.4916 -76976.4916 0.0000 -4213.3456 -4217.6617 329585.6008 -4213.3456 -4217.6617 LINE MINIMIZER BRACKET: DX 4.49974e-06 0.000899949 DU -0.00355177 1.73093 DUDX 22.6888 41.9715 3909.6 PRESSURE: 3381 -4365.05 -82.8759 -59.7475 -82.8759 -4342.07 -24.1707 -59.7475 -24.1707 -3932.78 GPRESSURE: 3381 -4369.95 -81.1737 -60.2854 -82.672 -4345.93 -26.7794 -63.5776 -27.3193 -3937.09 ENERGY: 3381 2603.8926 3629.0653 5544.3845 9.6199 -91246.0604 2482.6029 0.0000 0.0000 0.0000 -76976.4951 0.0000 -76976.4951 -76976.4951 0.0000 -4213.2992 -4217.6592 329585.6008 -4213.2992 -4217.6592 LINE MINIMIZER REDUCING GRADIENT FROM 3239.49 TO 3.23949 PRESSURE: 3382 -4370.97 -84.0403 -58.6886 -84.0403 -4344.08 -25.4394 -58.6886 -25.4394 -3934.32 GPRESSURE: 3382 -4374.19 -82.4762 -58.9052 -83.7697 -4345.68 -26.6368 -62.179 -27.8232 -3935.52 ENERGY: 3382 2604.6827 3630.0146 5544.3535 9.5945 -91249.4407 2483.1488 0.0000 0.0000 0.0000 -76977.6467 0.0000 -76977.6467 -76977.6467 0.0000 -4216.4580 -4218.4644 329585.6008 -4216.4580 -4218.4644 PRESSURE: 3383 -4377.62 -85.2274 -57.5554 -85.2274 -4346.76 -26.7471 -57.5554 -26.7471 -3936.58 GPRESSURE: 3383 -4378.52 -83.8041 -57.454 -84.8917 -4345.43 -26.5398 -60.7066 -28.366 -3934.04 ENERGY: 3383 2606.0758 3631.1701 5544.3355 9.5803 -91252.8156 2483.7490 0.0000 0.0000 0.0000 -76977.9049 0.0000 -76977.9049 -76977.9049 0.0000 -4220.3201 -4219.3295 329585.6008 -4220.3201 -4219.3295 PRESSURE: 3384 -4392.88 -87.6037 -55.287 -87.6037 -4354.14 -29.2917 -55.287 -29.2917 -3943.29 GPRESSURE: 3384 -4387.25 -86.4796 -54.5269 -87.1576 -4344.97 -26.306 -57.7321 -29.4107 -3931.32 ENERGY: 3384 2610.6741 3634.1009 5544.3386 9.5851 -91259.5069 2485.1157 0.0000 0.0000 0.0000 -76975.6925 0.0000 -76975.6925 -76975.6925 0.0000 -4230.1010 -4221.1815 329585.6008 -4230.1010 -4221.1815 LINE MINIMIZER BRACKET: DX 0.000480256 0.000960511 DU -0.258231 2.21237 DUDX -1405.05 432.845 4120.83 PRESSURE: 3385 -4376.04 -84.9639 -57.8041 -84.9639 -4346.1 -26.4343 -57.8041 -26.4343 -3935.96 GPRESSURE: 3385 -4377.51 -83.5088 -57.7718 -84.6426 -4345.48 -26.5386 -61.0296 -28.2245 -3934.31 ENERGY: 3385 2605.7129 3630.8945 5544.3384 9.5825 -91252.0370 2483.6104 0.0000 0.0000 0.0000 -76977.8983 0.0000 -76977.8983 -76977.8983 0.0000 -4219.3668 -4219.1000 329585.6008 -4219.3668 -4219.1000 LINE MINIMIZER BRACKET: DX 0.000107093 0.000960511 DU -0.0066336 2.21237 DUDX 22.7643 432.845 4120.83 PRESSURE: 3386 -4377.62 -85.2274 -57.5554 -85.2274 -4346.76 -26.7471 -57.5554 -26.7471 -3936.58 GPRESSURE: 3386 -4378.52 -83.8041 -57.454 -84.8916 -4345.43 -26.5398 -60.7066 -28.366 -3934.04 ENERGY: 3386 2606.0758 3631.1701 5544.3355 9.5803 -91252.8156 2483.7490 0.0000 0.0000 0.0000 -76977.9049 0.0000 -76977.9049 -76977.9049 0.0000 -4220.3201 -4219.3295 329585.6008 -4220.3201 -4219.3295 LINE MINIMIZER REDUCING GRADIENT FROM 3442.03 TO 3.44203 PRESSURE: 3387 -4379.42 -85.4255 -58.1267 -85.4255 -4350.17 -26.6529 -58.1267 -26.6529 -3938.59 GPRESSURE: 3387 -4375.97 -85.046 -56.5382 -85.3501 -4345 -25.129 -59.9377 -27.0436 -3930.09 ENERGY: 3387 2607.8109 3632.0891 5544.3278 9.5835 -91257.0325 2484.2041 0.0000 0.0000 0.0000 -76979.0171 0.0000 -76979.0171 -76979.0171 0.0000 -4222.7265 -4217.0207 329585.6008 -4222.7265 -4217.0207 PRESSURE: 3388 -4381.96 -85.5956 -58.6915 -85.5956 -4354.39 -26.5605 -58.6915 -26.5605 -3941.32 GPRESSURE: 3388 -4373.43 -86.2583 -55.605 -85.7862 -4344.62 -23.7173 -59.1586 -25.7173 -3926.11 ENERGY: 3388 2610.1035 3633.1683 5544.3325 9.5997 -91261.2090 2484.7215 0.0000 0.0000 0.0000 -76979.2834 0.0000 -76979.2834 -76979.2834 0.0000 -4225.8914 -4214.7177 329585.6008 -4225.8914 -4214.7177 PRESSURE: 3389 -4389.56 -85.9092 -59.9966 -85.9092 -4365.41 -26.3572 -59.9966 -26.3572 -3949.3 GPRESSURE: 3389 -4368.68 -88.67 -53.9001 -86.6212 -4344.1 -20.8618 -57.756 -23.0279 -3918.37 ENERGY: 3389 2616.3663 3635.8075 5544.3795 9.6712 -91269.6656 2485.9479 0.0000 0.0000 0.0000 -76977.4932 0.0000 -76977.4932 -76977.4932 0.0000 -4234.7583 -4210.3826 329585.6008 -4234.7583 -4210.3826 LINE MINIMIZER BRACKET: DX 0.000434006 0.000868013 DU -0.266252 1.79018 DUDX -1606.35 234.624 3937.09 PRESSURE: 3390 -4381.59 -85.5946 -58.601 -85.5946 -4353.78 -26.6026 -58.601 -26.6026 -3940.89 GPRESSURE: 3390 -4373.8 -86.1139 -55.7232 -85.7495 -4344.69 -23.9412 -59.2546 -25.9299 -3926.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3390 2609.7532 3633.0095 5544.3311 9.5967 -91260.6435 2484.6461 0.0000 0.0000 0.0000 -76979.3069 0.0000 -76979.3069 -76979.3069 0.0000 -4225.4200 -4215.0478 329585.6008 -4225.4200 -4215.0478 LINE MINIMIZER BRACKET: DX 0.000373973 6.00332e-05 DU -0.289773 0.023521 DUDX -1606.35 -20.4644 234.624 PRESSURE: 3391 -4381.63 -85.5893 -58.6092 -85.5893 -4353.85 -26.5986 -58.6092 -26.5986 -3940.94 GPRESSURE: 3391 -4373.77 -86.1229 -55.7114 -85.7475 -4344.69 -23.9188 -59.2444 -25.9089 -3926.61 ENERGY: 3391 2609.7877 3633.0252 5544.3313 9.5970 -91260.7057 2484.6536 0.0000 0.0000 0.0000 -76979.3109 0.0000 -76979.3109 -76979.3109 0.0000 -4225.4730 -4215.0215 329585.6008 -4225.4730 -4215.0215 LINE MINIMIZER BRACKET: DX 6.00332e-06 5.40299e-05 DU -0.00396392 0.0274849 DUDX -20.4644 5.05551 234.624 PRESSURE: 3392 -4381.62 -85.5875 -58.6105 -85.5875 -4353.84 -26.5999 -58.6105 -26.5999 -3940.93 GPRESSURE: 3392 -4373.77 -86.1197 -55.7144 -85.7453 -4344.69 -23.9217 -59.2474 -25.912 -3926.61 ENERGY: 3392 2609.7843 3633.0236 5544.3313 9.5970 -91260.6972 2484.6529 0.0000 0.0000 0.0000 -76979.3082 0.0000 -76979.3082 -76979.3082 0.0000 -4225.4651 -4215.0215 329585.6008 -4225.4651 -4215.0215 LINE MINIMIZER BRACKET: DX 6.00332e-07 5.40299e-05 DU -0.00264475 0.0274849 DUDX 2.52268 5.05551 234.624 PRESSURE: 3393 -4381.63 -85.5893 -58.6092 -85.5893 -4353.85 -26.5986 -58.6092 -26.5986 -3940.94 GPRESSURE: 3393 -4373.77 -86.1229 -55.7114 -85.7475 -4344.69 -23.9188 -59.2444 -25.9089 -3926.61 ENERGY: 3393 2609.7877 3633.0252 5544.3313 9.5970 -91260.7057 2484.6536 0.0000 0.0000 0.0000 -76979.3109 0.0000 -76979.3109 -76979.3109 0.0000 -4225.4730 -4215.0215 329585.6008 -4225.4730 -4215.0215 LINE MINIMIZER REDUCING GRADIENT FROM 3770.84 TO 3.77084 PRESSURE: 3394 -4375.85 -84.3189 -58.7777 -84.3189 -4348.71 -25.7564 -58.7777 -25.7564 -3936.27 GPRESSURE: 3394 -4369.16 -85.9032 -55.2653 -84.6391 -4343.08 -23.0573 -59.363 -24.6353 -3923.48 ENERGY: 3394 2609.3263 3632.8623 5544.3017 9.6312 -91261.8244 2485.0471 0.0000 0.0000 0.0000 -76980.6558 0.0000 -76980.6558 -76980.6558 0.0000 -4220.2778 -4211.9046 329585.6008 -4220.2778 -4211.9046 PRESSURE: 3395 -4370.78 -83.1041 -58.9458 -83.1041 -4344.25 -24.9439 -58.9458 -24.9439 -3932.41 GPRESSURE: 3395 -4364.58 -85.746 -54.8201 -83.5821 -4341.41 -22.2189 -59.4816 -23.3857 -3920.43 ENERGY: 3395 2609.3421 3632.8333 5544.2826 9.6738 -91262.9230 2485.5008 0.0000 0.0000 0.0000 -76981.2905 0.0000 -76981.2905 -76981.2905 0.0000 -4215.8134 -4208.8086 329585.6008 -4215.8134 -4208.8086 PRESSURE: 3396 -4363 -80.6195 -59.4095 -80.6195 -4337.6 -23.434 -59.4095 -23.434 -3926.95 GPRESSURE: 3396 -4355.71 -85.3766 -54.048 -81.4153 -4338.14 -20.6542 -59.8183 -20.9797 -3914.48 ENERGY: 3396 2610.8091 3633.1766 5544.2760 9.7839 -91265.1504 2486.5932 0.0000 0.0000 0.0000 -76980.5116 0.0000 -76980.5116 -76980.5116 0.0000 -4209.1797 -4202.7782 329585.6008 -4209.1797 -4202.7782 LINE MINIMIZER BRACKET: DX 0.000443123 0.000886245 DU -0.63474 0.778922 DUDX -2230.33 -685.887 2419.33 PRESSURE: 3397 -4368.8 -82.5366 -59.0635 -82.5366 -4342.62 -24.629 -59.0635 -24.629 -3931.02 GPRESSURE: 3397 -4362.6 -85.6456 -54.672 -83.0844 -4340.77 -21.8939 -59.5734 -22.8752 -3919.18 ENERGY: 3397 2609.4996 3632.8627 5544.2776 9.6951 -91263.4498 2485.7189 0.0000 0.0000 0.0000 -76981.3960 0.0000 -76981.3960 -76981.3960 0.0000 -4214.1472 -4207.5158 329585.6008 -4214.1472 -4207.5158 LINE MINIMIZER BRACKET: DX 0.000194232 0.000692013 DU -0.105479 0.884401 DUDX -685.887 -7.55277 2419.33 PRESSURE: 3398 -4368.14 -82.3241 -59.0637 -82.3241 -4342.02 -24.5011 -59.0637 -24.5011 -3930.47 GPRESSURE: 3398 -4361.9 -85.5976 -54.5756 -82.8983 -4340.49 -21.763 -59.5639 -22.6773 -3918.65 ENERGY: 3398 2609.5780 3632.8794 5544.2763 9.7031 -91263.5995 2485.7995 0.0000 0.0000 0.0000 -76981.3633 0.0000 -76981.3633 -76981.3633 0.0000 -4213.5440 -4207.0131 329585.6008 -4213.5440 -4207.0131 LINE MINIMIZER BRACKET: DX 0.000194232 6.92013e-05 DU -0.105479 0.0326313 DUDX -685.887 -7.55277 234.527 PRESSURE: 3399 -4368.73 -82.5174 -59.0627 -82.5174 -4342.56 -24.62 -59.0627 -24.62 -3930.96 GPRESSURE: 3399 -4362.53 -85.6431 -54.6615 -83.0676 -4340.74 -21.8846 -59.5712 -22.8594 -3919.12 ENERGY: 3399 2609.5069 3632.8642 5544.2774 9.6959 -91263.4640 2485.7269 0.0000 0.0000 0.0000 -76981.3927 0.0000 -76981.3927 -76981.3927 0.0000 -4214.0852 -4207.4649 329585.6008 -4214.0852 -4207.4649 LINE MINIMIZER BRACKET: DX 0.000194232 6.92013e-06 DU -0.105479 0.00327789 DUDX -685.887 -7.55277 16.6538 PRESSURE: 3400 -4368.8 -82.536 -59.0632 -82.536 -4342.62 -24.6285 -59.0632 -24.6285 -3931.01 GPRESSURE: 3400 -4362.59 -85.6467 -54.6709 -83.0841 -4340.77 -21.8935 -59.5731 -22.874 -3919.17 TIMING: 3400 CPU: 33.836, 0.00958034/step Wall: 33.836, 0.00958034/step, 0.00159672 hours remaining, 3640.230469 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 2609.5004 3632.8629 5544.2775 9.6952 -91263.4533 2485.7197 0.0000 0.0000 0.0000 -76981.3976 0.0000 -76981.3976 -76981.3976 0.0000 -4214.1434 -4207.5131 329585.6008 -4214.1434 -4207.5131 LINE MINIMIZER BRACKET: DX 6.92013e-07 6.22812e-06 DU -0.00167088 0.00494877 DUDX -7.55277 -5.13548 16.6538 PRESSURE: 3401 -4368.79 -82.5346 -59.0634 -82.5346 -4342.61 -24.6295 -59.0634 -24.6295 -3931.02 GPRESSURE: 3401 -4362.59 -85.6465 -54.6704 -83.0828 -4340.77 -21.8945 -59.5731 -22.8744 -3919.18 ENERGY: 3401 2609.5010 3632.8630 5544.2775 9.6952 -91263.4579 2485.7204 0.0000 0.0000 0.0000 -76981.4007 0.0000 -76981.4007 -76981.4007 0.0000 -4214.1417 -4207.5125 329585.6008 -4214.1417 -4207.5125 LINE MINIMIZER BRACKET: DX 6.22812e-07 5.60531e-06 DU -0.00309428 0.00804305 DUDX -5.13548 -2.95395 16.6538 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5478.37 TO 5.47837 PRESSURE: 3402 -4373.85 -112.494 -43.0143 -112.494 -4319.84 -30.1563 -43.0143 -30.1563 -3920.9 GPRESSURE: 3402 -4430.17 -96.8311 -50.383 -102.138 -4360.12 -36.5917 -52.3066 -40.3008 -3974.11 ENERGY: 3402 2641.4525 3636.0802 5544.0842 10.0656 -91244.5017 2486.3362 0.0000 0.0000 0.0000 -76926.4831 0.0000 -76926.4831 -76926.4831 0.0000 -4204.8651 -4254.8008 329585.6008 -4204.8651 -4254.8008 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 54.9176 DUDX -5478.37 -5478.37 32293.2 PRESSURE: 3403 -4368.22 -86.7979 -56.7515 -86.7979 -4338.17 -25.3085 -56.7515 -25.3085 -3927.54 GPRESSURE: 3403 -4371.51 -87.2214 -54.1104 -85.8002 -4342.84 -23.9351 -58.5885 -25.3076 -3925.75 ENERGY: 3403 2606.2005 3631.8770 5544.1968 9.6958 -91260.6991 2485.7149 0.0000 0.0000 0.0000 -76983.0141 0.0000 -76983.0141 -76983.0141 0.0000 -4211.3127 -4213.3628 329585.6008 -4211.3127 -4213.3628 LINE MINIMIZER BRACKET: DX 0.000594076 0.00350192 DU -1.61338 56.531 DUDX -5478.37 -0.422835 32293.2 LINE MINIMIZER REDUCING GRADIENT FROM 3279.79 TO 3.27979 PRESSURE: 3404 -4359.79 -86.6627 -58.6593 -86.6627 -4334.25 -25.4031 -58.6593 -25.4031 -3923.82 GPRESSURE: 3404 -4367.73 -85.2542 -57.2313 -84.7196 -4341.54 -25.3674 -61.2067 -26.6384 -3928.29 ENERGY: 3404 2604.7019 3630.7591 5544.1152 9.6716 -91259.3841 2485.5519 0.0000 0.0000 0.0000 -76984.5845 0.0000 -76984.5845 -76984.5845 0.0000 -4205.9515 -4212.5195 329585.6008 -4205.9515 -4212.5195 PRESSURE: 3405 -4351.56 -86.525 -60.592 -86.525 -4330.46 -25.4665 -60.592 -25.4665 -3920.28 GPRESSURE: 3405 -4364.03 -83.2815 -60.3731 -83.6334 -4340.24 -26.7614 -63.8453 -27.9343 -3930.87 ENERGY: 3405 2603.8047 3629.8875 5544.0477 9.6700 -91258.0494 2485.4177 0.0000 0.0000 0.0000 -76985.2217 0.0000 -76985.2217 -76985.2217 0.0000 -4200.7672 -4211.7120 329585.6008 -4200.7672 -4211.7120 PRESSURE: 3406 -4335.66 -86.2996 -64.4182 -86.2996 -4323.46 -25.6289 -64.4182 -25.6289 -3913.73 GPRESSURE: 3406 -4356.78 -79.3734 -66.5969 -81.4986 -4337.79 -29.5669 -69.0606 -30.5471 -3936.1 ENERGY: 3406 2603.8149 3628.8826 5543.9551 9.7350 -91255.3390 2485.2359 0.0000 0.0000 0.0000 -76983.7156 0.0000 -76983.7156 -76983.7156 0.0000 -4190.9508 -4210.2219 329585.6008 -4190.9508 -4210.2219 LINE MINIMIZER BRACKET: DX 0.000612395 0.00122479 DU -0.637274 1.50614 DUDX -1789.01 -298.348 2682.7 PRESSURE: 3407 -4349.93 -86.4996 -60.9763 -86.4996 -4329.73 -25.4846 -60.9763 -25.4846 -3919.58 GPRESSURE: 3407 -4363.29 -82.8886 -60.9982 -83.4175 -4339.99 -27.0454 -64.3697 -28.1978 -3931.37 ENERGY: 3407 2603.6975 3629.7427 5544.0359 9.6724 -91257.7744 2485.3943 0.0000 0.0000 0.0000 -76985.2316 0.0000 -76985.2316 -76985.2316 0.0000 -4199.7450 -4211.5486 329585.6008 -4199.7450 -4211.5486 LINE MINIMIZER BRACKET: DX 0.000122479 0.00110231 DU -0.00986563 1.516 DUDX -298.348 -0.220354 2682.7 LINE MINIMIZER REDUCING GRADIENT FROM 4716.85 TO 4.71685 PRESSURE: 3408 -4355 -85.9779 -59.4184 -85.9779 -4336.11 -25.0883 -59.4184 -25.0883 -3924.5 GPRESSURE: 3408 -4364.12 -82.8089 -59.7847 -83.3139 -4341.88 -26.841 -62.1191 -27.8431 -3932.52 ENERGY: 3408 2604.7366 3629.4624 5544.0014 9.6705 -91260.0503 2485.3745 0.0000 0.0000 0.0000 -76986.8049 0.0000 -76986.8049 -76986.8049 0.0000 -4205.2035 -4212.8375 329585.6008 -4205.2035 -4212.8375 PRESSURE: 3409 -4360.24 -85.4651 -57.8658 -85.4651 -4342.7 -24.6606 -57.8658 -24.6606 -3929.67 GPRESSURE: 3409 -4364.94 -82.7319 -58.5792 -83.2153 -4343.81 -26.6097 -59.874 -27.4558 -3933.73 ENERGY: 3409 2606.2246 3629.3641 5543.9762 9.6785 -91262.3359 2485.3946 0.0000 0.0000 0.0000 -76987.6980 0.0000 -76987.6980 -76987.6980 0.0000 -4210.8677 -4214.1602 329585.6008 -4210.8677 -4214.1602 PRESSURE: 3410 -4371.33 -84.4721 -54.7829 -84.4721 -4356.4 -23.8532 -54.7829 -23.8532 -3940.7 GPRESSURE: 3410 -4366.7 -82.6028 -56.1948 -83.0331 -4347.69 -26.194 -55.4115 -26.7312 -3936.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3410 2610.5471 3629.7137 5543.9532 9.7245 -91266.9316 2485.5546 0.0000 0.0000 0.0000 -76987.4385 0.0000 -76987.4385 -76987.4385 0.0000 -4222.8070 -4216.8993 329585.6008 -4222.8070 -4216.8993 LINE MINIMIZER BRACKET: DX 0.000412051 0.000824103 DU -0.893161 0.259565 DUDX -3041.06 -1365.02 1987.99 PRESSURE: 3411 -4364.62 -85.0446 -56.5979 -85.0446 -4348.19 -24.3125 -56.5979 -24.3125 -3934.04 GPRESSURE: 3411 -4365.62 -82.6652 -57.5967 -83.1251 -4345.4 -26.4211 -58.0454 -27.1395 -3934.76 ENERGY: 3411 2607.7640 3629.4183 5543.9624 9.6924 -91264.1992 2485.4403 0.0000 0.0000 0.0000 -76987.9218 0.0000 -76987.9218 -76987.9218 0.0000 -4215.6201 -4215.2576 329585.6008 -4215.6201 -4215.2576 LINE MINIMIZER BRACKET: DX 0.000334799 0.000489304 DU -0.223773 0.483338 DUDX -1365.02 -2.97461 1987.99 LINE MINIMIZER REDUCING GRADIENT FROM 4784.83 TO 4.78483 PRESSURE: 3412 -4368.75 -84.3755 -58.1746 -84.3755 -4353.03 -24.9683 -58.1746 -24.9683 -3940.26 GPRESSURE: 3412 -4365.05 -82.8207 -59.7046 -83.3483 -4345 -26.4494 -59.007 -27.1207 -3935.66 ENERGY: 3412 2609.0629 3629.5146 5543.9505 9.6916 -91267.2377 2485.4373 0.0000 0.0000 0.0000 -76989.5807 0.0000 -76989.5807 -76989.5807 0.0000 -4220.6785 -4215.2403 329585.6008 -4220.6785 -4215.2403 PRESSURE: 3413 -4373.02 -83.6992 -59.7322 -83.6992 -4358.03 -25.5856 -59.7322 -25.5856 -3946.7 GPRESSURE: 3413 -4364.43 -82.9664 -61.7943 -83.5614 -4344.58 -26.4343 -59.9454 -27.0608 -3936.58 ENERGY: 3413 2610.7567 3629.7488 5543.9444 9.6965 -91270.2575 2485.4818 0.0000 0.0000 0.0000 -76990.6293 0.0000 -76990.6293 -76990.6293 0.0000 -4225.9191 -4215.1964 329585.6008 -4225.9191 -4215.1964 PRESSURE: 3414 -4382.09 -82.3996 -62.8348 -82.3996 -4368.54 -26.8631 -62.8348 -26.8631 -3960.18 GPRESSURE: 3414 -4363.07 -83.2898 -65.9536 -84.02 -4343.63 -26.4431 -61.8004 -26.9749 -3938.38 ENERGY: 3414 2615.3294 3630.6306 5543.9494 9.7229 -91276.2324 2485.7134 0.0000 0.0000 0.0000 -76990.8866 0.0000 -76990.8866 -76990.8866 0.0000 -4236.9363 -4215.0263 329585.6008 -4236.9363 -4215.0263 PRESSURE: 3415 -4402.64 -79.819 -69.0803 -79.819 -4391.81 -29.4772 -69.0803 -29.4772 -3989.97 GPRESSURE: 3415 -4360.25 -83.9005 -74.2854 -84.9053 -4341.57 -26.5016 -65.538 -26.8294 -3942.3 ENERGY: 3415 2629.2210 3634.0471 5544.0275 9.8427 -91288.2278 2486.7459 0.0000 0.0000 0.0000 -76984.3437 0.0000 -76984.3437 -76984.3437 0.0000 -4261.4739 -4214.7065 329585.6008 -4261.4739 -4214.7065 LINE MINIMIZER BRACKET: DX 0.000811187 0.00162237 DU -0.25732 6.54295 DUDX -1867.79 1049.71 6888.36 PRESSURE: 3416 -4378.53 -82.8867 -61.6352 -82.8867 -4364.41 -26.3765 -61.6352 -26.3765 -3954.86 GPRESSURE: 3416 -4363.6 -83.1557 -64.3511 -83.8348 -4343.99 -26.4452 -61.0796 -27.015 -3937.64 ENERGY: 3416 2613.3867 3630.2268 5543.9448 9.7101 -91273.9274 2485.6021 0.0000 0.0000 0.0000 -76991.0570 0.0000 -76991.0570 -76991.0570 0.0000 -4232.5969 -4215.0800 329585.6008 -4232.5969 -4215.0800 LINE MINIMIZER BRACKET: DX 0.000499717 0.00031147 DU -0.427662 0.170342 DUDX -1867.79 -70.6316 1049.71 PRESSURE: 3417 -4378.89 -82.8386 -61.7594 -82.8386 -4364.83 -26.4275 -61.7594 -26.4275 -3955.39 GPRESSURE: 3417 -4363.56 -83.1698 -64.5151 -83.8542 -4343.97 -26.4476 -61.1561 -27.013 -3937.72 ENERGY: 3417 2613.5705 3630.2636 5543.9451 9.7112 -91274.1646 2485.6119 0.0000 0.0000 0.0000 -76991.0624 0.0000 -76991.0624 -76991.0624 0.0000 -4233.0334 -4215.0826 329585.6008 -4233.0334 -4215.0826 LINE MINIMIZER BRACKET: DX 3.1147e-05 0.000280323 DU -0.00540821 0.175751 DUDX -70.6316 41.4021 1049.71 PRESSURE: 3418 -4378.85 -82.8437 -61.7474 -82.8437 -4364.79 -26.4226 -61.7474 -26.4226 -3955.34 GPRESSURE: 3418 -4363.56 -83.1686 -64.4992 -83.8526 -4343.97 -26.4474 -61.1489 -27.0133 -3937.71 ENERGY: 3418 2613.5520 3630.2599 5543.9450 9.7111 -91274.1415 2485.6109 0.0000 0.0000 0.0000 -76991.0626 0.0000 -76991.0626 -76991.0626 0.0000 -4232.9903 -4215.0830 329585.6008 -4232.9903 -4215.0830 LINE MINIMIZER BRACKET: DX 2.80323e-05 3.1147e-06 DU -0.00563235 0.00022414 DUDX -70.6316 30.1992 41.4021 PRESSURE: 3419 -4378.82 -82.8481 -61.7367 -82.8481 -4364.75 -26.4183 -61.7367 -26.4183 -3955.29 GPRESSURE: 3419 -4363.57 -83.1674 -64.4848 -83.8509 -4343.97 -26.4475 -61.1425 -27.0137 -3937.71 ENERGY: 3419 2613.5354 3630.2565 5543.9450 9.7110 -91274.1204 2485.6100 0.0000 0.0000 0.0000 -76991.0625 0.0000 -76991.0625 -76991.0625 0.0000 -4232.9514 -4215.0831 329585.6008 -4232.9514 -4215.0831 LINE MINIMIZER BRACKET: DX 2.80323e-06 3.1147e-06 DU -9.64718e-05 0.00022414 DUDX 20.1161 30.1992 41.4021 PRESSURE: 3420 -4378.85 -82.8437 -61.7474 -82.8437 -4364.79 -26.4226 -61.7474 -26.4226 -3955.34 GPRESSURE: 3420 -4363.56 -83.1686 -64.4992 -83.8526 -4343.97 -26.4474 -61.1489 -27.0133 -3937.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3420 2613.5520 3630.2599 5543.9450 9.7111 -91274.1415 2485.6109 0.0000 0.0000 0.0000 -76991.0626 0.0000 -76991.0626 -76991.0626 0.0000 -4232.9903 -4215.0830 329585.6008 -4232.9903 -4215.0830 LINE MINIMIZER REDUCING GRADIENT FROM 5541.89 TO 5.54189 PRESSURE: 3421 -4370.74 -84.7278 -59.4081 -84.7278 -4361.24 -23.5482 -59.4081 -23.5482 -3940.3 GPRESSURE: 3421 -4364.13 -83.8731 -63.9467 -85.6579 -4347.02 -23.4872 -59.2893 -24.2722 -3931 ENERGY: 3421 2611.2680 3629.4218 5543.9626 9.7135 -91273.7882 2485.6086 0.0000 0.0000 0.0000 -76993.8137 0.0000 -76993.8137 -76993.8137 0.0000 -4224.0956 -4214.0522 329585.6008 -4224.0956 -4214.0522 PRESSURE: 3422 -4363.43 -86.6137 -57.1309 -86.6137 -4358.52 -20.715 -57.1309 -20.715 -3926.25 GPRESSURE: 3422 -4364.6 -84.5693 -63.4368 -87.4546 -4350.03 -20.569 -57.4714 -21.5729 -3924.37 ENERGY: 3422 2610.4555 3629.0614 5544.0130 9.7704 -91273.4432 2485.8206 0.0000 0.0000 0.0000 -76994.3222 0.0000 -76994.3222 -76994.3222 0.0000 -4216.0655 -4213.0000 329585.6008 -4216.0655 -4213.0000 PRESSURE: 3423 -4351.24 -90.4896 -52.4807 -90.4896 -4355.64 -15.1546 -52.4807 -15.1546 -3901.26 GPRESSURE: 3423 -4365.33 -86.0237 -62.2733 -91.1324 -4355.99 -14.8503 -53.6911 -16.2952 -3911.51 ENERGY: 3423 2613.2454 3629.7733 5544.2099 10.0495 -91272.8735 2486.8867 0.0000 0.0000 0.0000 -76988.7087 0.0000 -76988.7087 -76988.7087 0.0000 -4202.7126 -4210.9445 329585.6008 -4202.7126 -4210.9445 LINE MINIMIZER BRACKET: DX 0.000707167 0.00141433 DU -0.508497 5.61352 DUDX -2359.96 820.988 7181.7 PRESSURE: 3424 -4365.32 -86.109 -57.7413 -86.109 -4359.16 -21.4681 -57.7413 -21.4681 -3929.91 GPRESSURE: 3424 -4364.5 -84.3827 -63.5783 -86.9741 -4349.22 -21.3435 -57.962 -22.2913 -3926.14 ENERGY: 3424 2610.5282 3629.1108 5543.9964 9.7499 -91273.5409 2485.7431 0.0000 0.0000 0.0000 -76994.4124 0.0000 -76994.4124 -76994.4124 0.0000 -4218.1291 -4213.2901 329585.6008 -4218.1291 -4213.2901 LINE MINIMIZER BRACKET: DX 0.000518675 0.000188493 DU -0.598707 0.0902095 DUDX -2359.96 -26.808 820.988 PRESSURE: 3425 -4365.12 -86.1599 -57.6848 -86.1599 -4359.09 -21.3927 -57.6848 -21.3927 -3929.54 GPRESSURE: 3425 -4364.51 -84.4016 -63.5685 -87.0234 -4349.31 -21.2662 -57.9178 -22.2195 -3925.96 ENERGY: 3425 2610.5163 3629.1043 5543.9980 9.7518 -91273.5286 2485.7502 0.0000 0.0000 0.0000 -76994.4081 0.0000 -76994.4081 -76994.4081 0.0000 -4217.9170 -4213.2582 329585.6008 -4217.9170 -4213.2582 LINE MINIMIZER BRACKET: DX 0.000518675 1.88493e-05 DU -0.598707 0.00432321 DUDX -2359.96 -26.808 57.9707 PRESSURE: 3426 -4365.3 -86.1141 -57.7353 -86.1141 -4359.15 -21.4604 -57.7353 -21.4604 -3929.88 GPRESSURE: 3426 -4364.5 -84.3846 -63.5769 -86.9792 -4349.23 -21.3353 -57.9572 -22.2839 -3926.13 ENERGY: 3426 2610.5270 3629.1101 5543.9966 9.7501 -91273.5400 2485.7438 0.0000 0.0000 0.0000 -76994.4124 0.0000 -76994.4124 -76994.4124 0.0000 -4218.1082 -4213.2871 329585.6008 -4218.1082 -4213.2871 LINE MINIMIZER BRACKET: DX 0.000518675 1.88493e-06 DU -0.598707 4.79679e-05 DUDX -2359.96 -26.808 -18.3263 PRESSURE: 3427 -4365.32 -86.109 -57.7413 -86.109 -4359.16 -21.4681 -57.7413 -21.4681 -3929.91 GPRESSURE: 3427 -4364.5 -84.3827 -63.5783 -86.9741 -4349.22 -21.3435 -57.962 -22.2913 -3926.14 ENERGY: 3427 2610.5282 3629.1108 5543.9964 9.7499 -91273.5409 2485.7431 0.0000 0.0000 0.0000 -76994.4125 0.0000 -76994.4125 -76994.4125 0.0000 -4218.1291 -4213.2901 329585.6008 -4218.1291 -4213.2901 LINE MINIMIZER REDUCING GRADIENT FROM 5607.37 TO 5.60737 PRESSURE: 3428 -4348.5 -84.1268 -61.675 -84.1268 -4346.08 -23.5298 -61.675 -23.5298 -3929.78 GPRESSURE: 3428 -4357.33 -81.8405 -67.6534 -84.1898 -4347.25 -22.8948 -61.8125 -24.001 -3932.75 ENERGY: 3428 2606.8751 3628.1886 5543.9363 9.7403 -91271.6851 2486.1726 0.0000 0.0000 0.0000 -76996.7722 0.0000 -76996.7722 -76996.7722 0.0000 -4208.1196 -4212.4429 329585.6008 -4208.1196 -4212.4429 PRESSURE: 3429 -4332.61 -82.1558 -65.6428 -82.1558 -4333.99 -25.5965 -65.6428 -25.5965 -3930.82 GPRESSURE: 3429 -4350.24 -79.3012 -71.764 -81.4171 -4345.4 -24.4548 -65.7018 -25.7178 -3939.68 ENERGY: 3429 2605.2366 3627.8238 5543.8917 9.7583 -91269.9346 2486.8006 0.0000 0.0000 0.0000 -76996.4236 0.0000 -76996.4236 -76996.4236 0.0000 -4199.1378 -4211.7744 329585.6008 -4199.1378 -4211.7744 LINE MINIMIZER BRACKET: DX 0.000679982 0.000679982 DU -2.35978 0.348627 DUDX -5607.37 -1472.61 2661.38 PRESSURE: 3430 -4342.5 -83.3975 -63.1648 -83.3975 -4341.46 -24.28 -63.1648 -24.28 -3930.03 GPRESSURE: 3430 -4354.7 -80.9013 -69.1947 -83.1647 -4346.53 -23.4564 -63.2718 -24.6211 -3935.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3430 2606.0324 3627.9882 5543.9180 9.7437 -91271.0199 2486.3824 0.0000 0.0000 0.0000 -76996.9552 0.0000 -76996.9552 -76996.9552 0.0000 -4204.6642 -4212.1695 329585.6008 -4204.6642 -4212.1695 LINE MINIMIZER BRACKET: DX 0.000252189 0.000427793 DU -0.18299 0.531617 DUDX -1472.61 60.6662 2661.38 PRESSURE: 3431 -4343.1 -83.4743 -63.0145 -83.4743 -4341.91 -24.1963 -63.0145 -24.1963 -3930.01 GPRESSURE: 3431 -4354.97 -80.9988 -69.0395 -83.2714 -4346.59 -23.3917 -63.1247 -24.55 -3935.04 ENERGY: 3431 2606.1042 3628.0048 5543.9197 9.7432 -91271.0887 2486.3601 0.0000 0.0000 0.0000 -76996.9566 0.0000 -76996.9566 -76996.9566 0.0000 -4205.0069 -4212.1991 329585.6008 -4205.0069 -4212.1991 LINE MINIMIZER BRACKET: DX 0.00022697 2.52189e-05 DU -0.184413 0.00142221 DUDX -1472.61 -92.6652 60.6662 PRESSURE: 3432 -4342.91 -83.4525 -63.0594 -83.4525 -4341.77 -24.2217 -63.0594 -24.2217 -3930.02 GPRESSURE: 3432 -4354.88 -80.9708 -69.0856 -83.2402 -4346.57 -23.4111 -63.1685 -24.5716 -3935.11 ENERGY: 3432 2606.0816 3627.9996 5543.9191 9.7434 -91271.0664 2486.3670 0.0000 0.0000 0.0000 -76996.9557 0.0000 -76996.9557 -76996.9557 0.0000 -4204.8993 -4212.1889 329585.6008 -4204.8993 -4212.1889 LINE MINIMIZER BRACKET: DX 0.00022697 7.83886e-06 DU -0.184413 0.000920267 DUDX -1472.61 -92.6652 -45.0067 PRESSURE: 3433 -4343.1 -83.4743 -63.0145 -83.4743 -4341.91 -24.1963 -63.0145 -24.1963 -3930.01 GPRESSURE: 3433 -4354.97 -80.9988 -69.0395 -83.2714 -4346.59 -23.3917 -63.1246 -24.5501 -3935.04 ENERGY: 3433 2606.1042 3628.0048 5543.9197 9.7432 -91271.0888 2486.3601 0.0000 0.0000 0.0000 -76996.9567 0.0000 -76996.9567 -76996.9567 0.0000 -4205.0069 -4212.1991 329585.6008 -4205.0069 -4212.1991 LINE MINIMIZER REDUCING GRADIENT FROM 3929.56 TO 3.92956 PRESSURE: 3434 -4347.82 -82.4533 -63.5465 -82.4533 -4341.94 -24.7419 -63.5465 -24.7419 -3928.52 GPRESSURE: 3434 -4357.36 -80.9827 -68.9323 -83.3193 -4345.15 -23.2389 -63.5286 -24.0915 -3932.12 ENERGY: 3434 2606.4527 3628.2594 5543.8562 9.6959 -91273.1113 2486.6252 0.0000 0.0000 0.0000 -76998.2218 0.0000 -76998.2218 -76998.2218 0.0000 -4206.0956 -4211.5437 329585.6008 -4206.0956 -4211.5437 PRESSURE: 3435 -4352.7 -81.4207 -64.0458 -81.4207 -4342.16 -25.3195 -64.0458 -25.3195 -3927.2 GPRESSURE: 3435 -4359.77 -80.9492 -68.787 -83.3551 -4343.76 -23.1209 -63.8941 -23.6635 -3929.22 ENERGY: 3435 2607.1312 3628.6278 5543.7981 9.6566 -91275.1500 2486.9202 0.0000 0.0000 0.0000 -76999.0162 0.0000 -76999.0162 -76999.0162 0.0000 -4207.3509 -4210.9172 329585.6008 -4207.3509 -4210.9172 PRESSURE: 3436 -4362.69 -79.4147 -65.0708 -79.4147 -4342.81 -26.4203 -65.0708 -26.4203 -3925.02 GPRESSURE: 3436 -4364.42 -80.9515 -68.5181 -83.4817 -4340.81 -22.8268 -64.6398 -22.7553 -3923.46 ENERGY: 3436 2609.4785 3629.7059 5543.6982 9.6021 -91279.1169 2487.6000 0.0000 0.0000 0.0000 -76999.0322 0.0000 -76999.0322 -76999.0322 0.0000 -4210.1736 -4209.5651 329585.6008 -4210.1736 -4209.5651 PRESSURE: 3437 -4384.51 -75.3827 -67.1681 -75.3827 -4345.88 -28.6428 -67.1681 -28.6428 -3922.66 GPRESSURE: 3437 -4373.91 -80.9179 -67.9762 -83.697 -4335.09 -22.2789 -66.1367 -20.9742 -3912.26 ENERGY: 3437 2618.1388 3633.2266 5543.5646 9.5908 -91287.1286 2489.3186 0.0000 0.0000 0.0000 -76993.2891 0.0000 -76993.2891 -76993.2891 0.0000 -4217.6797 -4207.0864 329585.6008 -4217.6797 -4207.0864 LINE MINIMIZER BRACKET: DX 0.000757721 0.00151544 DU -0.016022 5.74314 DUDX -1359.71 1211.92 6361.68 PRESSURE: 3438 -4357.72 -80.4085 -64.5704 -80.4085 -4342.41 -25.8784 -64.5704 -25.8784 -3926 GPRESSURE: 3438 -4362.15 -80.9602 -68.6557 -83.4278 -4342.25 -22.9691 -64.2778 -23.1999 -3926.28 ENERGY: 3438 2608.1599 3629.1193 5543.7446 9.6248 -91277.1667 2487.2509 0.0000 0.0000 0.0000 -76999.2672 0.0000 -76999.2672 -76999.2672 0.0000 -4208.7118 -4210.2235 329585.6008 -4208.7118 -4210.2235 LINE MINIMIZER BRACKET: DX 0.000385357 0.000372364 DU -0.250985 0.234963 DUDX -1359.71 -52.0438 1211.92 PRESSURE: 3439 -4358.22 -80.304 -64.6248 -80.304 -4342.44 -25.9325 -64.6248 -25.9325 -3925.9 GPRESSURE: 3439 -4362.38 -80.9542 -68.6466 -83.4288 -4342.1 -22.9541 -64.3188 -23.1563 -3926 ENERGY: 3439 2608.2774 3629.1730 5543.7397 9.6222 -91277.3618 2487.2845 0.0000 0.0000 0.0000 -76999.2650 0.0000 -76999.2650 -76999.2650 0.0000 -4208.8517 -4210.1575 329585.6008 -4208.8517 -4210.1575 LINE MINIMIZER BRACKET: DX 0.000385357 3.72364e-05 DU -0.250985 0.00213936 DUDX -1359.71 -52.0438 74.3299 PRESSURE: 3440 -4357.84 -80.3837 -64.5859 -80.3837 -4342.42 -25.8906 -64.5859 -25.8906 -3925.98 GPRESSURE: 3440 -4362.2 -80.9585 -68.656 -83.4281 -4342.22 -22.9646 -64.2901 -23.189 -3926.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3440 2608.1875 3629.1319 5543.7434 9.6242 -91277.2136 2487.2589 0.0000 0.0000 0.0000 -76999.2677 0.0000 -76999.2677 -76999.2677 0.0000 -4208.7456 -4210.2086 329585.6008 -4208.7456 -4210.2086 LINE MINIMIZER BRACKET: DX 8.84918e-06 2.83872e-05 DU -0.00050306 0.00264242 DUDX -52.0438 -22.0177 74.3299 PRESSURE: 3441 -4357.88 -80.3718 -64.5881 -80.3718 -4342.42 -25.8963 -64.5881 -25.8963 -3925.97 GPRESSURE: 3441 -4362.22 -80.9547 -68.6535 -83.424 -4342.2 -22.9651 -64.2914 -23.1872 -3926.19 ENERGY: 3441 2608.1964 3629.1360 5543.7430 9.6240 -91277.2287 2487.2615 0.0000 0.0000 0.0000 -76999.2678 0.0000 -76999.2678 -76999.2678 0.0000 -4208.7564 -4210.2038 329585.6008 -4208.7564 -4210.2038 LINE MINIMIZER BRACKET: DX 2.83872e-06 2.55485e-05 DU -0.000118957 0.00276138 DUDX -22.0177 -12.381 74.3299 PRESSURE: 3442 -4357.91 -80.3644 -64.5925 -80.3644 -4342.42 -25.9032 -64.5925 -25.9032 -3925.96 GPRESSURE: 3442 -4362.24 -80.9539 -68.6538 -83.424 -4342.19 -22.9673 -64.2947 -23.1874 -3926.16 ENERGY: 3442 2608.2044 3629.1397 5543.7427 9.6238 -91277.2400 2487.2638 0.0000 0.0000 0.0000 -76999.2656 0.0000 -76999.2656 -76999.2656 0.0000 -4208.7636 -4210.1968 329585.6008 -4208.7636 -4210.1968 LINE MINIMIZER BRACKET: DX 2.83872e-06 2.55485e-06 DU -0.000118957 0.00215414 DUDX -22.0177 -12.381 -3.71509 PRESSURE: 3443 -4357.88 -80.3718 -64.5881 -80.3718 -4342.42 -25.8963 -64.5881 -25.8963 -3925.97 GPRESSURE: 3443 -4362.22 -80.9547 -68.6535 -83.4241 -4342.2 -22.9651 -64.2914 -23.1872 -3926.19 ENERGY: 3443 2608.1964 3629.1360 5543.7430 9.6240 -91277.2287 2487.2615 0.0000 0.0000 0.0000 -76999.2678 0.0000 -76999.2678 -76999.2678 0.0000 -4208.7564 -4210.2038 329585.6008 -4208.7564 -4210.2038 LINE MINIMIZER REDUCING GRADIENT FROM 4330.47 TO 4.33047 PRESSURE: 3444 -4364.72 -79.9516 -66.0091 -79.9516 -4350.08 -26.422 -66.0091 -26.422 -3929.14 GPRESSURE: 3444 -4363.48 -81.5536 -68.4063 -84.3037 -4343.99 -23.9116 -64.7404 -23.7478 -3925.51 ENERGY: 3444 2609.2696 3630.4484 5543.6273 9.6006 -91282.1769 2487.8866 0.0000 0.0000 0.0000 -77001.3445 0.0000 -77001.3445 -77001.3445 0.0000 -4214.6482 -4210.9926 329585.6008 -4214.6482 -4210.9926 PRESSURE: 3445 -4372.2 -79.5225 -67.4616 -79.5225 -4358.22 -26.9901 -67.4616 -26.9901 -3932.88 GPRESSURE: 3445 -4364.87 -82.1528 -68.1782 -85.1789 -4345.76 -24.8995 -65.2148 -24.3511 -3924.87 ENERGY: 3445 2611.2323 3632.1536 5543.5354 9.6088 -91287.1571 2488.6204 0.0000 0.0000 0.0000 -77002.0066 0.0000 -77002.0066 -77002.0066 0.0000 -4221.0991 -4211.8346 329585.6008 -4221.0991 -4211.8346 PRESSURE: 3446 -4388.61 -78.6616 -70.3028 -78.6616 -4375.99 -28.0678 -70.3028 -28.0678 -3941.94 GPRESSURE: 3446 -4367.57 -83.366 -67.6453 -86.9353 -4349.28 -26.813 -66.0864 -25.502 -3923.64 ENERGY: 3446 2617.8280 3636.7432 5543.4234 9.7200 -91297.0707 2490.4132 0.0000 0.0000 0.0000 -76998.9428 0.0000 -76998.9428 -76998.9428 0.0000 -4235.5121 -4213.4968 329585.6008 -4235.5121 -4213.4968 LINE MINIMIZER BRACKET: DX 0.000652109 0.00130422 DU -0.662108 3.06377 DUDX -2115.51 100.071 4533.16 PRESSURE: 3447 -4371.41 -79.558 -67.323 -79.558 -4357.35 -26.9374 -67.323 -26.9374 -3932.47 GPRESSURE: 3447 -4364.72 -82.0867 -68.2076 -85.0842 -4345.55 -24.8052 -65.1747 -24.2952 -3924.92 ENERGY: 3447 2610.9960 3631.9654 5543.5435 9.6065 -91286.6427 2488.5421 0.0000 0.0000 0.0000 -77001.9891 0.0000 -77001.9891 -77001.9891 0.0000 -4220.4113 -4211.7308 329585.6008 -4220.4113 -4211.7308 LINE MINIMIZER BRACKET: DX 6.52109e-05 0.00130422 DU -0.0175115 3.06377 DUDX -121.503 100.071 4533.16 PRESSURE: 3448 -4372.1 -79.5269 -67.445 -79.5269 -4358.1 -26.9825 -67.445 -26.9825 -3932.83 GPRESSURE: 3448 -4364.85 -82.1434 -68.1849 -85.1657 -4345.74 -24.8867 -65.2117 -24.3429 -3924.88 ENERGY: 3448 2611.1997 3632.1278 5543.5365 9.6084 -91287.0906 2488.6097 0.0000 0.0000 0.0000 -77002.0084 0.0000 -77002.0084 -77002.0084 0.0000 -4221.0094 -4211.8247 329585.6008 -4221.0094 -4211.8247 LINE MINIMIZER BRACKET: DX 5.63591e-05 8.85183e-06 DU -0.0193401 0.00182858 DUDX -121.503 69.9913 100.071 PRESSURE: 3449 -4372.03 -79.5256 -67.434 -79.5256 -4358.03 -26.9785 -67.434 -26.9785 -3932.79 GPRESSURE: 3449 -4364.84 -82.1334 -68.1883 -85.1532 -4345.71 -24.8789 -65.2096 -24.3389 -3924.89 ENERGY: 3449 2611.1790 3632.1115 5543.5372 9.6082 -91287.0439 2488.6029 0.0000 0.0000 0.0000 -77002.0051 0.0000 -77002.0051 -77002.0051 0.0000 -4220.9472 -4211.8129 329585.6008 -4220.9472 -4211.8129 LINE MINIMIZER BRACKET: DX 5.63591e-06 8.85183e-06 DU -0.00336817 0.00182858 DUDX 50.8362 69.9913 100.071 PRESSURE: 3450 -4372.1 -79.5269 -67.445 -79.5269 -4358.1 -26.9825 -67.445 -26.9825 -3932.83 GPRESSURE: 3450 -4364.85 -82.1434 -68.1849 -85.1657 -4345.74 -24.8867 -65.2117 -24.3429 -3924.88 TIMING: 3450 CPU: 34.3132, 0.00954458/step Wall: 34.3132, 0.00954456/step, 0.0014582 hours remaining, 3640.230469 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 2611.1997 3632.1278 5543.5365 9.6084 -91287.0907 2488.6097 0.0000 0.0000 0.0000 -77002.0085 0.0000 -77002.0085 -77002.0085 0.0000 -4221.0094 -4211.8247 329585.6008 -4221.0094 -4211.8247 LINE MINIMIZER REDUCING GRADIENT FROM 4095.32 TO 4.09532 PRESSURE: 3451 -4362.73 -84.0165 -68.1694 -84.0165 -4349.55 -20.9289 -68.1694 -20.9289 -3935.28 GPRESSURE: 3451 -4360.15 -85.0528 -68.0547 -87.7874 -4344.85 -19.1002 -65.5696 -18.7623 -3931.18 ENERGY: 3451 2608.9717 3632.1293 5543.4706 9.6190 -91287.1299 2489.2589 0.0000 0.0000 0.0000 -77003.6804 0.0000 -77003.6804 -77003.6804 0.0000 -4215.8489 -4212.0617 329585.6008 -4215.8489 -4212.0617 PRESSURE: 3452 -4353.93 -88.5071 -68.8576 -88.5071 -4341.65 -14.8961 -68.8576 -14.8961 -3938.31 GPRESSURE: 3452 -4355.53 -87.967 -67.8914 -90.4308 -4344.15 -13.3393 -65.8906 -13.1999 -3937.58 ENERGY: 3452 2607.9999 3632.5341 5543.4221 9.6448 -91287.2124 2490.0097 0.0000 0.0000 0.0000 -77003.6018 0.0000 -77003.6018 -77003.6018 0.0000 -4211.2971 -4212.4191 329585.6008 -4211.2971 -4212.4191 LINE MINIMIZER BRACKET: DX 0.000639545 0.000639545 DU -1.67189 0.0785713 DUDX -4095.32 -1291.2 1511.87 PRESSURE: 3453 -4358.67 -86.0792 -68.485 -86.0792 -4345.91 -18.1825 -68.485 -18.1825 -3936.57 GPRESSURE: 3453 -4358.07 -86.3953 -67.9797 -89.0054 -4344.56 -16.4768 -65.7175 -16.2321 -3934.08 ENERGY: 3453 2608.3723 3632.2641 5543.4463 9.6289 -91287.1813 2489.5891 0.0000 0.0000 0.0000 -77003.8808 0.0000 -77003.8808 -77003.8808 0.0000 -4213.7176 -4212.2323 329585.6008 -4213.7176 -4212.2323 LINE MINIMIZER BRACKET: DX 0.00029199 0.000347555 DU -0.200409 0.27898 DUDX -1291.2 -11.3158 1511.87 PRESSURE: 3454 -4358.19 -86.3245 -68.5248 -86.3245 -4345.48 -17.8534 -68.5248 -17.8534 -3936.74 GPRESSURE: 3454 -4357.81 -86.555 -67.9735 -89.1504 -4344.52 -16.1625 -65.7372 -15.9281 -3934.43 ENERGY: 3454 2608.3183 3632.2857 5543.4437 9.6303 -91287.1878 2489.6298 0.0000 0.0000 0.0000 -77003.8800 0.0000 -77003.8800 -77003.8800 0.0000 -4213.4722 -4212.2538 329585.6008 -4213.4722 -4212.2538 LINE MINIMIZER BRACKET: DX 0.00029199 3.47555e-05 DU -0.200409 0.000758832 DUDX -1291.2 -11.3158 141.01 PRESSURE: 3455 -4358.59 -86.1242 -68.4957 -86.1242 -4345.83 -18.1217 -68.4957 -18.1217 -3936.6 GPRESSURE: 3455 -4358.02 -86.4256 -67.9824 -89.0334 -4344.55 -16.4185 -65.7249 -16.1756 -3934.13 ENERGY: 3455 2608.3628 3632.2677 5543.4458 9.6291 -91287.1796 2489.5960 0.0000 0.0000 0.0000 -77003.8781 0.0000 -77003.8781 -77003.8781 0.0000 -4213.6723 -4212.2326 329585.6008 -4213.6723 -4212.2326 LINE MINIMIZER BRACKET: DX 0.00029199 5.93206e-06 DU -0.200409 0.00263035 DUDX -1291.2 -11.3158 14.6756 PRESSURE: 3456 -4358.66 -86.0834 -68.486 -86.0834 -4345.9 -18.1773 -68.486 -18.1773 -3936.58 GPRESSURE: 3456 -4358.06 -86.3981 -67.9799 -89.0079 -4344.56 -16.4719 -65.7182 -16.2274 -3934.08 ENERGY: 3456 2608.3713 3632.2644 5543.4463 9.6289 -91287.1818 2489.5898 0.0000 0.0000 0.0000 -77003.8812 0.0000 -77003.8812 -77003.8812 0.0000 -4213.7139 -4212.2332 329585.6008 -4213.7139 -4212.2332 LINE MINIMIZER BRACKET: DX 5.93206e-07 5.33885e-06 DU -0.000418078 0.00304843 DUDX -11.3158 -8.71652 14.6756 PRESSURE: 3457 -4358.66 -86.089 -68.4874 -86.089 -4345.89 -18.1714 -68.4874 -18.1714 -3936.58 GPRESSURE: 3457 -4358.06 -86.4023 -67.9805 -89.0121 -4344.55 -16.4662 -65.7194 -16.2218 -3934.09 ENERGY: 3457 2608.3704 3632.2647 5543.4462 9.6289 -91287.1808 2489.5904 0.0000 0.0000 0.0000 -77003.8800 0.0000 -77003.8800 -77003.8800 0.0000 -4213.7088 -4212.2321 329585.6008 -4213.7088 -4212.2321 LINE MINIMIZER BRACKET: DX 5.93206e-07 5.33885e-07 DU -0.000418078 0.00114314 DUDX -11.3158 -8.71652 -6.38322 PRESSURE: 3458 -4358.66 -86.0834 -68.486 -86.0834 -4345.9 -18.1773 -68.486 -18.1773 -3936.58 GPRESSURE: 3458 -4358.06 -86.3981 -67.9799 -89.0079 -4344.56 -16.4719 -65.7182 -16.2274 -3934.08 ENERGY: 3458 2608.3713 3632.2644 5543.4463 9.6289 -91287.1818 2489.5898 0.0000 0.0000 0.0000 -77003.8812 0.0000 -77003.8812 -77003.8812 0.0000 -4213.7139 -4212.2332 329585.6008 -4213.7139 -4212.2332 LINE MINIMIZER REDUCING GRADIENT FROM 3769.38 TO 3.76938 PRESSURE: 3459 -4355.04 -87.0396 -67.6003 -87.0396 -4340.97 -18.9917 -67.6003 -18.9917 -3929.98 GPRESSURE: 3459 -4356.95 -86.7104 -67.1082 -89.1452 -4344.6 -17.0783 -65.0507 -17.0027 -3931.56 ENERGY: 3459 2606.9989 3631.6909 5543.4480 9.6380 -91286.3669 2489.7194 0.0000 0.0000 0.0000 -77004.8718 0.0000 -77004.8718 -77004.8718 0.0000 -4208.6614 -4211.0370 329585.6008 -4208.6614 -4211.0370 PRESSURE: 3460 -4351.57 -87.9763 -66.7282 -87.9763 -4336.17 -19.8087 -66.7282 -19.8087 -3923.56 GPRESSURE: 3460 -4355.89 -87.0088 -66.2497 -89.2633 -4344.69 -17.6872 -64.4015 -17.7825 -3929.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3460 2605.8958 3631.2068 5543.4551 9.6541 -91285.5786 2489.8711 0.0000 0.0000 0.0000 -77005.4957 0.0000 -77005.4957 -77005.4957 0.0000 -4203.7663 -4209.8870 329585.6008 -4203.7663 -4209.8870 PRESSURE: 3461 -4344.96 -89.8826 -64.9032 -89.8826 -4326.84 -21.45 -64.9032 -21.45 -3911.1 GPRESSURE: 3461 -4353.74 -87.6352 -64.462 -89.5328 -4344.77 -18.9132 -63.0279 -19.3489 -3924.2 ENERGY: 3461 2604.4973 3630.5071 5543.4857 9.7068 -91283.9552 2490.2409 0.0000 0.0000 0.0000 -77005.5173 0.0000 -77005.5173 -77005.5173 0.0000 -4194.3005 -4207.5723 329585.6008 -4194.3005 -4207.5723 PRESSURE: 3462 -4333.27 -93.7943 -61.2652 -93.7943 -4309.67 -24.8229 -61.2652 -24.8229 -3887.8 GPRESSURE: 3462 -4349.62 -89.0041 -60.9279 -90.197 -4345.15 -21.4609 -60.3191 -22.5695 -3914.67 ENERGY: 3462 2604.9297 3630.1802 5543.6122 9.8949 -91280.7333 2491.2452 0.0000 0.0000 0.0000 -77000.8709 0.0000 -77000.8709 -77000.8709 0.0000 -4176.9146 -4203.1445 329585.6008 -4176.9146 -4203.1445 LINE MINIMIZER BRACKET: DX 0.000637109 0.00127422 DU -0.0216458 4.64639 DUDX -1304.28 1159.53 6083.57 PRESSURE: 3463 -4348.12 -88.9584 -65.7957 -88.9584 -4331.3 -20.6456 -65.7957 -20.6456 -3917.05 GPRESSURE: 3463 -4354.79 -87.3329 -65.3333 -89.4022 -4344.71 -18.3096 -63.6999 -18.5817 -3926.53 ENERGY: 3463 2605.0422 3630.8023 5543.4681 9.6778 -91284.7326 2490.0502 0.0000 0.0000 0.0000 -77005.6920 0.0000 -77005.6920 -77005.6920 0.0000 -4198.8224 -4208.6766 329585.6008 -4198.8224 -4208.6766 LINE MINIMIZER BRACKET: DX 0.000327623 0.000309486 DU -0.196296 0.17465 DUDX -1304.28 -37.0985 1159.53 PRESSURE: 3464 -4347.79 -89.0509 -65.7129 -89.0509 -4330.85 -20.7262 -65.7129 -20.7262 -3916.45 GPRESSURE: 3464 -4354.67 -87.3633 -65.2524 -89.4155 -4344.72 -18.37 -63.6395 -18.6589 -3926.29 ENERGY: 3464 2604.9763 3630.7690 5543.4697 9.6804 -91284.6512 2490.0683 0.0000 0.0000 0.0000 -77005.6876 0.0000 -77005.6876 -77005.6876 0.0000 -4198.3606 -4208.5614 329585.6008 -4198.3606 -4208.5614 LINE MINIMIZER BRACKET: DX 0.000327623 3.09486e-05 DU -0.196296 0.00441273 DUDX -1304.28 -37.0985 82.5757 PRESSURE: 3465 -4348.08 -88.9679 -65.7876 -88.9679 -4331.25 -20.6506 -65.7876 -20.6506 -3916.99 GPRESSURE: 3465 -4354.77 -87.3358 -65.3255 -89.4032 -4344.71 -18.3125 -63.694 -18.5865 -3926.5 ENERGY: 3465 2605.0353 3630.7988 5543.4683 9.6780 -91284.7212 2490.0521 0.0000 0.0000 0.0000 -77005.6887 0.0000 -77005.6887 -77005.6887 0.0000 -4198.7712 -4208.6612 329585.6008 -4198.7712 -4208.6612 LINE MINIMIZER BRACKET: DX 0.000327623 3.19496e-06 DU -0.196296 0.00328364 DUDX -1304.28 -37.0985 -24.7454 PRESSURE: 3466 -4348.12 -88.9584 -65.7957 -88.9584 -4331.3 -20.6456 -65.7957 -20.6456 -3917.05 GPRESSURE: 3466 -4354.79 -87.3329 -65.3333 -89.4022 -4344.71 -18.3096 -63.6999 -18.5817 -3926.53 ENERGY: 3466 2605.0422 3630.8023 5543.4681 9.6778 -91284.7326 2490.0502 0.0000 0.0000 0.0000 -77005.6920 0.0000 -77005.6920 -77005.6920 0.0000 -4198.8224 -4208.6766 329585.6008 -4198.8224 -4208.6766 LINE MINIMIZER REDUCING GRADIENT FROM 3162.78 TO 3.16278 PRESSURE: 3467 -4351.82 -89.0997 -67.2551 -89.0997 -4334.64 -18.1719 -67.2551 -18.1719 -3920.55 GPRESSURE: 3467 -4353.69 -88.0976 -66.0471 -89.6191 -4344.34 -16.6167 -65.1081 -17.2403 -3928.47 ENERGY: 3467 2606.1024 3630.4628 5543.4711 9.7363 -91287.7640 2490.7484 0.0000 0.0000 0.0000 -77007.2429 0.0000 -77007.2429 -77007.2429 0.0000 -4202.3344 -4208.8335 329585.6008 -4202.3344 -4208.8335 PRESSURE: 3468 -4355.88 -89.2928 -68.7859 -89.2928 -4338.36 -15.6807 -68.7859 -15.6807 -3924.44 GPRESSURE: 3468 -4352.58 -88.9145 -66.8238 -89.885 -4343.98 -14.9263 -66.5804 -15.8955 -3930.42 ENERGY: 3468 2607.8486 3630.3879 5543.4866 9.8148 -91290.7850 2491.5209 0.0000 0.0000 0.0000 -77007.7261 0.0000 -77007.7261 -77007.7261 0.0000 -4206.2259 -4208.9907 329585.6008 -4206.2259 -4208.9907 PRESSURE: 3469 -4365.27 -89.7238 -71.7019 -89.7238 -4347.02 -10.6506 -71.7019 -10.6506 -3933.36 GPRESSURE: 3469 -4350.48 -90.5863 -68.2216 -90.4569 -4343.3 -11.5392 -69.363 -13.1965 -3934.33 ENERGY: 3469 2613.4003 3631.0324 5543.5551 10.0309 -91296.8567 2493.2881 0.0000 0.0000 0.0000 -77005.5498 0.0000 -77005.5498 -77005.5498 0.0000 -4215.2190 -4209.3685 329585.6008 -4215.2190 -4209.3685 LINE MINIMIZER BRACKET: DX 0.00065485 0.0013097 DU -0.483232 2.17629 DUDX -1556.06 50.8721 3265.56 PRESSURE: 3470 -4355.45 -89.2703 -68.6404 -89.2703 -4337.97 -15.9372 -68.6404 -15.9372 -3924.04 GPRESSURE: 3470 -4352.69 -88.8301 -66.7539 -89.8555 -4344.01 -15.1017 -66.4408 -16.0376 -3930.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3470 2607.6431 3630.3835 5543.4845 9.8061 -91290.4843 2491.4403 0.0000 0.0000 0.0000 -77007.7269 0.0000 -77007.7269 -77007.7269 0.0000 -4205.8208 -4208.9760 329585.6008 -4205.8208 -4208.9760 LINE MINIMIZER BRACKET: DX 0.000589365 6.5485e-05 DU -0.483964 0.000731782 DUDX -1556.06 -109.823 50.8721 PRESSURE: 3471 -4355.65 -89.2801 -68.7068 -89.2801 -4338.14 -15.8252 -68.7068 -15.8252 -3924.22 GPRESSURE: 3471 -4352.64 -88.8684 -66.7857 -89.8684 -4343.99 -15.0264 -66.5043 -15.9781 -3930.32 ENERGY: 3471 2607.7355 3630.3852 5543.4854 9.8100 -91290.6217 2491.4768 0.0000 0.0000 0.0000 -77007.7288 0.0000 -77007.7288 -77007.7288 0.0000 -4206.0052 -4208.9837 329585.6008 -4206.0052 -4208.9837 LINE MINIMIZER BRACKET: DX 2.97186e-05 3.57664e-05 DU -0.00189069 0.00262247 DUDX -109.823 -36.8867 50.8721 PRESSURE: 3472 -4355.69 -89.2806 -68.7195 -89.2806 -4338.18 -15.8028 -68.7195 -15.8028 -3924.27 GPRESSURE: 3472 -4352.63 -88.8744 -66.7916 -89.8697 -4343.99 -15.0114 -66.5168 -15.9663 -3930.34 ENERGY: 3472 2607.7543 3630.3856 5543.4856 9.8108 -91290.6508 2491.4842 0.0000 0.0000 0.0000 -77007.7304 0.0000 -77007.7304 -77007.7304 0.0000 -4206.0443 -4208.9871 329585.6008 -4206.0443 -4208.9871 LINE MINIMIZER BRACKET: DX 5.98549e-06 2.97809e-05 DU -0.00161618 0.00423865 DUDX -36.8867 -22.1946 50.8721 PRESSURE: 3473 -4355.71 -89.2782 -68.7284 -89.2782 -4338.2 -15.7913 -68.7284 -15.7913 -3924.28 GPRESSURE: 3473 -4352.63 -88.8747 -66.7967 -89.8675 -4343.99 -15.0038 -66.5256 -15.96 -3930.35 ENERGY: 3473 2607.7637 3630.3858 5543.4857 9.8112 -91290.6652 2491.4878 0.0000 0.0000 0.0000 -77007.7310 0.0000 -77007.7310 -77007.7310 0.0000 -4206.0635 -4208.9885 329585.6008 -4206.0635 -4208.9885 LINE MINIMIZER BRACKET: DX 2.97809e-06 2.68028e-05 DU -0.00065949 0.00489814 DUDX -22.1946 -14.8883 50.8721 PRESSURE: 3474 -4355.73 -89.281 -68.7363 -89.281 -4338.21 -15.774 -68.7363 -15.774 -3924.29 GPRESSURE: 3474 -4352.62 -88.8799 -66.8018 -89.8705 -4343.98 -14.9899 -66.5332 -15.9469 -3930.35 ENERGY: 3474 2607.7721 3630.3860 5543.4858 9.8115 -91290.6751 2491.4911 0.0000 0.0000 0.0000 -77007.7285 0.0000 -77007.7285 -77007.7285 0.0000 -4206.0773 -4208.9863 329585.6008 -4206.0773 -4208.9863 LINE MINIMIZER BRACKET: DX 2.97809e-06 2.68028e-06 DU -0.00065949 0.00251828 DUDX -22.1946 -14.8883 -8.31738 PRESSURE: 3475 -4355.71 -89.2782 -68.7284 -89.2782 -4338.2 -15.7913 -68.7284 -15.7913 -3924.28 GPRESSURE: 3475 -4352.63 -88.8746 -66.7967 -89.8675 -4343.99 -15.0038 -66.5256 -15.96 -3930.35 ENERGY: 3475 2607.7637 3630.3858 5543.4857 9.8112 -91290.6652 2491.4878 0.0000 0.0000 0.0000 -77007.7310 0.0000 -77007.7310 -77007.7310 0.0000 -4206.0635 -4208.9885 329585.6008 -4206.0635 -4208.9885 LINE MINIMIZER REDUCING GRADIENT FROM 3075.66 TO 3.07566 PRESSURE: 3476 -4361.08 -89.5768 -67.64 -89.5768 -4344.18 -13.8944 -67.64 -13.8944 -3932.73 GPRESSURE: 3476 -4353.61 -88.9847 -65.7098 -88.6405 -4343.49 -14.5839 -66.1681 -15.2255 -3932.3 ENERGY: 3476 2609.4936 3630.0826 5543.4391 9.7810 -91294.2587 2492.2709 0.0000 0.0000 0.0000 -77009.1914 0.0000 -77009.1914 -77009.1914 0.0000 -4212.6634 -4209.7960 329585.6008 -4212.6634 -4209.7960 PRESSURE: 3477 -4366.84 -89.8802 -66.5577 -89.8802 -4350.55 -11.9698 -66.5577 -11.9698 -3941.64 GPRESSURE: 3477 -4354.62 -89.0983 -64.6278 -87.4191 -4343 -14.1435 -65.8144 -14.4697 -3934.35 ENERGY: 3477 2611.7587 3630.0079 5543.4010 9.7616 -91297.9053 2493.1209 0.0000 0.0000 0.0000 -77009.8552 0.0000 -77009.8552 -77009.8552 0.0000 -4219.6767 -4210.6573 329585.6008 -4219.6767 -4210.6573 PRESSURE: 3478 -4379.24 -90.4555 -64.5126 -90.4555 -4364.31 -8.08292 -64.5126 -8.08292 -3960.49 GPRESSURE: 3478 -4356.47 -89.2863 -62.5779 -84.933 -4341.95 -13.2337 -65.2271 -12.9378 -3938.38 ENERGY: 3478 2617.8950 3630.5439 5543.3505 9.7549 -91305.1314 2495.0210 0.0000 0.0000 0.0000 -77008.5661 0.0000 -77008.5661 -77008.5661 0.0000 -4234.6783 -4212.2661 329585.6008 -4234.6783 -4212.2661 LINE MINIMIZER BRACKET: DX 0.000620336 0.00124067 DU -0.663771 1.28913 DUDX -1719.18 -362.57 2351.7 PRESSURE: 3479 -4368.34 -89.9591 -66.2854 -89.9591 -4352.24 -11.4634 -66.2854 -11.4634 -3943.99 GPRESSURE: 3479 -4354.84 -89.1275 -64.355 -87.1027 -4342.86 -14.0207 -65.7318 -14.268 -3934.86 ENERGY: 3479 2612.4317 3630.0258 5543.3926 9.7583 -91298.8273 2493.3516 0.0000 0.0000 0.0000 -77009.8673 0.0000 -77009.8673 -77009.8673 0.0000 -4221.5232 -4210.8530 329585.6008 -4221.5232 -4210.8530 LINE MINIMIZER BRACKET: DX 0.000160467 0.0010802 DU -0.0120994 1.30123 DUDX -362.57 -11.5931 2351.7 PRESSURE: 3480 -4369.4 -90.0023 -66.1087 -90.0023 -4353.4 -11.1173 -66.1087 -11.1173 -3945.59 GPRESSURE: 3480 -4355.02 -89.137 -64.1777 -86.8812 -4342.77 -13.9336 -65.6827 -14.1274 -3935.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3480 2612.9050 3630.0464 5543.3872 9.7565 -91299.4605 2493.5094 0.0000 0.0000 0.0000 -77009.8559 0.0000 -77009.8559 -77009.8559 0.0000 -4222.7940 -4210.9986 329585.6008 -4222.7940 -4210.9986 LINE MINIMIZER BRACKET: DX 0.000160467 0.00010802 DU -0.0120994 0.0113687 DUDX -362.57 -11.5931 224.631 PRESSURE: 3481 -4368.45 -89.962 -66.271 -89.962 -4352.35 -11.4274 -66.271 -11.4274 -3944.14 GPRESSURE: 3481 -4354.86 -89.1271 -64.3405 -87.0793 -4342.84 -14.0102 -65.7303 -14.2525 -3934.89 ENERGY: 3481 2612.4783 3630.0275 5543.3920 9.7581 -91298.8864 2493.3673 0.0000 0.0000 0.0000 -77009.8631 0.0000 -77009.8631 -77009.8631 0.0000 -4221.6448 -4210.8626 329585.6008 -4221.6448 -4210.8626 LINE MINIMIZER BRACKET: DX 0.000160467 1.0802e-05 DU -0.0120994 0.00421267 DUDX -362.57 -11.5931 12.0369 PRESSURE: 3482 -4368.35 -89.9605 -66.2853 -89.9605 -4352.25 -11.4591 -66.2853 -11.4591 -3944 GPRESSURE: 3482 -4354.84 -89.1286 -64.3551 -87.1016 -4342.86 -14.0189 -65.7332 -14.2657 -3934.86 ENERGY: 3482 2612.4364 3630.0259 5543.3925 9.7583 -91298.8325 2493.3532 0.0000 0.0000 0.0000 -77009.8662 0.0000 -77009.8662 -77009.8662 0.0000 -4221.5345 -4210.8530 329585.6008 -4221.5345 -4210.8530 LINE MINIMIZER BRACKET: DX 0.000160467 1.0802e-06 DU -0.0120994 0.00112829 DUDX -362.57 -11.5931 -9.232 PRESSURE: 3483 -4368.34 -89.9591 -66.2854 -89.9591 -4352.24 -11.4634 -66.2854 -11.4634 -3943.99 GPRESSURE: 3483 -4354.84 -89.1275 -64.355 -87.1027 -4342.86 -14.0207 -65.7318 -14.268 -3934.86 ENERGY: 3483 2612.4317 3630.0258 5543.3926 9.7583 -91298.8273 2493.3516 0.0000 0.0000 0.0000 -77009.8673 0.0000 -77009.8673 -77009.8673 0.0000 -4221.5232 -4210.8530 329585.6008 -4221.5232 -4210.8530 LINE MINIMIZER REDUCING GRADIENT FROM 2982.17 TO 2.98217 PRESSURE: 3484 -4361.59 -92.8573 -65.5092 -92.8573 -4347.79 -10.7968 -65.5092 -10.7968 -3932.88 GPRESSURE: 3484 -4354.07 -91.5446 -64.3972 -89.0163 -4342.28 -13.6351 -65.8292 -13.3073 -3927.16 ENERGY: 3484 2610.8552 3629.0049 5543.3314 9.6653 -91297.7353 2493.7725 0.0000 0.0000 0.0000 -77011.1061 0.0000 -77011.1061 -77011.1061 0.0000 -4214.0877 -4207.8347 329585.6008 -4214.0877 -4207.8347 PRESSURE: 3485 -4355.17 -95.788 -64.729 -95.788 -4343.71 -10.1673 -64.729 -10.1673 -3922.06 GPRESSURE: 3485 -4353.29 -93.9941 -64.4354 -90.9594 -4341.74 -13.2928 -65.9193 -12.3909 -3919.42 ENERGY: 3485 2610.0704 3628.2211 5543.2817 9.5835 -91296.6147 2494.2572 0.0000 0.0000 0.0000 -77011.2008 0.0000 -77011.2008 -77011.2008 0.0000 -4206.9833 -4204.8191 329585.6008 -4206.9833 -4204.8191 PRESSURE: 3486 -4343.48 -101.539 -63.1518 -101.539 -4336.55 -8.91085 -63.1518 -8.91085 -3901.82 GPRESSURE: 3486 -4351.93 -98.7775 -64.4869 -94.7437 -4340.68 -12.6283 -66.0862 -10.5782 -3904.32 ENERGY: 3486 2610.8742 3627.3645 5543.2175 9.4533 -91294.4443 2495.4182 0.0000 0.0000 0.0000 -77008.1165 0.0000 -77008.1165 -77008.1165 0.0000 -4193.9517 -4198.9739 329585.6008 -4193.9517 -4198.9739 LINE MINIMIZER BRACKET: DX 0.000600543 0.00120109 DU -0.094714 3.08431 DUDX -1141.27 698.946 4377.19 PRESSURE: 3487 -4357.76 -94.5914 -65.0553 -94.5914 -4345.32 -10.4019 -65.0553 -10.4019 -3926.43 GPRESSURE: 3487 -4353.62 -92.9937 -64.4283 -90.1654 -4341.94 -13.4082 -65.8897 -12.7418 -3922.58 ENERGY: 3487 2610.2950 3628.5122 5543.3006 9.6155 -91297.0717 2494.0518 0.0000 0.0000 0.0000 -77011.2967 0.0000 -77011.2967 -77011.2967 0.0000 -4209.8372 -4206.0455 329585.6008 -4209.8372 -4206.0455 LINE MINIMIZER BRACKET: DX 0.000355552 0.00024499 DU -0.190563 0.0958487 DUDX -1141.27 -51.6943 698.946 PRESSURE: 3488 -4357.51 -94.6986 -65.0193 -94.6986 -4345.18 -10.3783 -65.0193 -10.3783 -3925.98 GPRESSURE: 3488 -4353.59 -93.0823 -64.4252 -90.2321 -4341.94 -13.3968 -65.8889 -12.7069 -3922.25 ENERGY: 3488 2610.2666 3628.4813 5543.2986 9.6122 -91297.0316 2494.0718 0.0000 0.0000 0.0000 -77011.3010 0.0000 -77011.3010 -77011.3010 0.0000 -4209.5557 -4205.9291 329585.6008 -4209.5557 -4205.9291 LINE MINIMIZER BRACKET: DX 2.4499e-05 0.000220491 DU -0.00437897 0.100228 DUDX -51.6943 23.394 698.946 PRESSURE: 3489 -4357.53 -94.6864 -65.0225 -94.6864 -4345.2 -10.3819 -65.0225 -10.3819 -3926.03 GPRESSURE: 3489 -4353.59 -93.0721 -64.4251 -90.2239 -4341.95 -13.3991 -65.8885 -12.7116 -3922.29 ENERGY: 3489 2610.2694 3628.4844 5543.2988 9.6125 -91297.0368 2494.0698 0.0000 0.0000 0.0000 -77011.3019 0.0000 -77011.3019 -77011.3019 0.0000 -4209.5852 -4205.9423 329585.6008 -4209.5852 -4205.9423 LINE MINIMIZER BRACKET: DX 2.20491e-05 2.4499e-06 DU -0.00519999 0.000821028 DUDX -51.6943 15.8831 23.394 PRESSURE: 3490 -4357.55 -94.6769 -65.0247 -94.6769 -4345.21 -10.386 -65.0247 -10.386 -3926.07 GPRESSURE: 3490 -4353.6 -93.0643 -64.4245 -90.2181 -4341.94 -13.4019 -65.8875 -12.7167 -3922.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3490 2610.2719 3628.4872 5543.2990 9.6128 -91297.0393 2494.0680 0.0000 0.0000 0.0000 -77011.3004 0.0000 -77011.3004 -77011.3004 0.0000 -4209.6092 -4205.9515 329585.6008 -4209.6092 -4205.9515 LINE MINIMIZER BRACKET: DX 2.20491e-06 2.4499e-06 DU -0.00144358 0.000821028 DUDX 9.1291 15.8831 23.394 PRESSURE: 3491 -4357.53 -94.6864 -65.0225 -94.6864 -4345.2 -10.3819 -65.0225 -10.3819 -3926.03 GPRESSURE: 3491 -4353.59 -93.0721 -64.4251 -90.2239 -4341.95 -13.3991 -65.8885 -12.7116 -3922.29 ENERGY: 3491 2610.2694 3628.4844 5543.2988 9.6125 -91297.0368 2494.0698 0.0000 0.0000 0.0000 -77011.3019 0.0000 -77011.3019 -77011.3019 0.0000 -4209.5852 -4205.9423 329585.6008 -4209.5852 -4205.9423 LINE MINIMIZER REDUCING GRADIENT FROM 2877.09 TO 2.87709 PRESSURE: 3492 -4348.21 -93.2326 -63.3371 -93.2326 -4336.66 -11.6148 -63.3371 -11.6148 -3922.03 GPRESSURE: 3492 -4351.59 -92.5349 -63.3979 -89.7074 -4339.17 -14.0927 -64.5113 -13.051 -3922.98 ENERGY: 3492 2607.6245 3628.0129 5543.2001 9.5687 -91295.2929 2494.3813 0.0000 0.0000 0.0000 -77012.5054 0.0000 -77012.5054 -77012.5054 0.0000 -4202.3015 -4204.5789 329585.6008 -4202.3015 -4204.5789 PRESSURE: 3493 -4339.22 -91.7486 -61.6039 -91.7486 -4328.5 -12.7819 -61.6039 -12.7819 -3918.45 GPRESSURE: 3493 -4349.62 -91.9582 -62.3182 -89.1519 -4336.46 -14.7189 -63.0771 -13.3266 -3923.8 ENERGY: 3493 2605.5430 3627.7446 5543.1140 9.5438 -91293.5982 2494.7504 0.0000 0.0000 0.0000 -77012.9024 0.0000 -77012.9024 -77012.9024 0.0000 -4195.3902 -4203.2932 329585.6008 -4195.3902 -4203.2932 PRESSURE: 3494 -4322.41 -88.7818 -58.1771 -88.7818 -4313.38 -15.1313 -58.1771 -15.1313 -3912.33 GPRESSURE: 3494 -4345.99 -90.7975 -60.1804 -88.0256 -4331.35 -15.9915 -60.2333 -13.8934 -3925.56 ENERGY: 3494 2603.0689 3627.8179 5542.9801 9.5508 -91290.3736 2495.6614 0.0000 0.0000 0.0000 -77011.2944 0.0000 -77011.2944 -77011.2944 0.0000 -4182.7054 -4200.9677 329585.6008 -4182.7054 -4200.9677 LINE MINIMIZER BRACKET: DX 0.000582293 0.00116459 DU -0.396972 1.60794 DUDX -1423.5 29.9293 2936.1 PRESSURE: 3495 -4340.1 -91.8936 -61.7707 -91.8936 -4329.3 -12.6694 -61.7707 -12.6694 -3918.78 GPRESSURE: 3495 -4349.82 -92.0129 -62.4195 -89.2044 -4336.73 -14.6613 -63.2145 -13.3042 -3923.7 ENERGY: 3495 2605.7258 3627.7623 5543.1221 9.5454 -91293.7634 2494.7109 0.0000 0.0000 0.0000 -77012.8970 0.0000 -77012.8970 -77012.8970 0.0000 -4196.0622 -4203.4160 329585.6008 -4196.0622 -4203.4160 LINE MINIMIZER BRACKET: DX 5.82293e-05 0.00116459 DU -0.00541303 1.60794 DUDX -115.384 29.9293 2936.1 PRESSURE: 3496 -4339.32 -91.7685 -61.6243 -91.7685 -4328.6 -12.7686 -61.6243 -12.7686 -3918.49 GPRESSURE: 3496 -4349.65 -91.9671 -62.3301 -89.1606 -4336.49 -14.7123 -63.0939 -13.3242 -3923.79 ENERGY: 3496 2605.5650 3627.7466 5543.1150 9.5440 -91293.6188 2494.7455 0.0000 0.0000 0.0000 -77012.9027 0.0000 -77012.9027 -77012.9027 0.0000 -4195.4726 -4203.3087 329585.6008 -4195.4726 -4203.3087 LINE MINIMIZER BRACKET: DX 5.11385e-05 7.09075e-06 DU -0.00572288 0.000309855 DUDX -115.384 12.2391 29.9293 PRESSURE: 3497 -4339.4 -91.7778 -61.6399 -91.7778 -4328.66 -12.7588 -61.6399 -12.7588 -3918.52 GPRESSURE: 3497 -4349.66 -91.9685 -62.3401 -89.1618 -4336.51 -14.7073 -63.1072 -13.3224 -3923.77 ENERGY: 3497 2605.5808 3627.7481 5543.1157 9.5441 -91293.6298 2494.7420 0.0000 0.0000 0.0000 -77012.8990 0.0000 -77012.8990 -77012.8990 0.0000 -4195.5273 -4203.3154 329585.6008 -4195.5273 -4203.3154 LINE MINIMIZER BRACKET: DX 5.11385e-06 7.09075e-06 DU -0.00370857 0.000309855 DUDX -0.529882 12.2391 29.9293 LINE MINIMIZER REDUCING GRADIENT FROM 3016.11 TO 3.01611 PRESSURE: 3498 -4343.61 -92.1208 -60.6103 -92.1208 -4335.24 -12.5715 -60.6103 -12.5715 -3920.93 GPRESSURE: 3498 -4350.99 -92.8354 -61.4956 -89.9034 -4339.74 -14.3455 -62.5211 -12.985 -3924.99 ENERGY: 3498 2606.5158 3628.2043 5543.0486 9.5551 -91296.8620 2495.3364 0.0000 0.0000 0.0000 -77014.2017 0.0000 -77014.2017 -77014.2017 0.0000 -4199.9279 -4205.2401 329585.6008 -4199.9279 -4205.2401 PRESSURE: 3499 -4348.16 -92.5239 -59.6086 -92.5239 -4342.21 -12.3879 -59.6086 -12.3879 -3923.72 GPRESSURE: 3499 -4352.36 -93.7563 -60.6618 -90.6947 -4343.08 -13.992 -61.9592 -12.6544 -3926.3 ENERGY: 3499 2607.9250 3628.8566 5542.9922 9.5799 -91300.1589 2495.9864 0.0000 0.0000 0.0000 -77014.8190 0.0000 -77014.8190 -77014.8190 0.0000 -4204.6998 -4207.2464 329585.6008 -4204.6998 -4207.2464 PRESSURE: 3500 -4357.87 -93.3264 -57.6063 -93.3264 -4356.79 -11.9892 -57.6063 -11.9892 -3930.16 GPRESSURE: 3500 -4354.86 -95.5573 -58.964 -92.2391 -4349.52 -13.2548 -60.7842 -11.9598 -3928.86 TIMING: 3500 CPU: 34.7942, 0.00962036/step Wall: 34.7942, 0.00962038/step, 0.00133616 hours remaining, 3640.230469 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 2612.1689 3630.7493 5542.9109 9.6710 -91306.5924 2497.4529 0.0000 0.0000 0.0000 -77013.6394 0.0000 -77013.6394 -77013.6394 0.0000 -4214.9424 -4211.0773 329585.6008 -4214.9424 -4211.0773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 LINE MINIMIZER BRACKET: DX 0.000548305 0.00109661 DU -0.617248 1.17952 DUDX -1664.14 -311.029 2399.21 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 -4349.21 -92.6123 -59.402 -92.6123 -4343.78 -12.3325 -59.402 -12.3325 -3924.35 GPRESSURE: 3501 -4352.65 -93.9586 -60.4931 -90.8681 -4343.8 -13.899 -61.8477 -12.5658 -3926.55 ENERGY: 3501 2608.3063 3629.0298 5542.9809 9.5873 -91300.8733 2496.1398 0.0000 0.0000 0.0000 -77014.8292 0.0000 -77014.8292 -77014.8292 0.0000 -4205.7813 -4207.6674 329585.6008 -4205.7813 -4207.6674 LINE MINIMIZER BRACKET: DX 0.000122987 0.000973622 DU -0.010208 1.18973 DUDX -311.029 -7.38491 2399.21 PRESSURE: 3502 -4350.03 -92.6989 -59.2212 -92.6989 -4345.04 -12.3033 -59.2212 -12.3033 -3924.88 GPRESSURE: 3502 -4352.87 -94.1358 -60.341 -91.023 -4344.36 -13.8381 -61.7404 -12.5107 -3926.77 ENERGY: 3502 2608.6251 3629.1740 5542.9724 9.5937 -91301.4391 2496.2632 0.0000 0.0000 0.0000 -77014.8107 0.0000 -77014.8107 -77014.8107 0.0000 -4206.6482 -4207.9996 329585.6008 -4206.6482 -4207.9996 LINE MINIMIZER BRACKET: DX 0.000122987 9.73622e-05 DU -0.010208 0.0184849 DUDX -311.029 -7.38491 233.027 PRESSURE: 3503 -4349.29 -92.6185 -59.3873 -92.6185 -4343.91 -12.3309 -59.3873 -12.3309 -3924.4 GPRESSURE: 3503 -4352.68 -93.9739 -60.4811 -90.8813 -4343.86 -13.8942 -61.8398 -12.5617 -3926.57 ENERGY: 3503 2608.3375 3629.0440 5542.9801 9.5879 -91300.9312 2496.1520 0.0000 0.0000 0.0000 -77014.8297 0.0000 -77014.8297 -77014.8297 0.0000 -4205.8690 -4207.7021 329585.6008 -4205.8690 -4207.7021 LINE MINIMIZER BRACKET: DX 9.73622e-06 8.7626e-05 DU -0.000501124 0.018986 DUDX -7.38491 16.6591 233.027 PRESSURE: 3504 -4349.28 -92.6176 -59.3895 -92.6176 -4343.9 -12.3313 -59.3895 -12.3313 -3924.4 GPRESSURE: 3504 -4352.68 -93.9719 -60.483 -90.8796 -4343.85 -13.895 -61.8412 -12.5625 -3926.57 ENERGY: 3504 2608.3336 3629.0422 5542.9802 9.5879 -91300.9242 2496.1505 0.0000 0.0000 0.0000 -77014.8297 0.0000 -77014.8297 -77014.8297 0.0000 -4205.8584 -4207.6980 329585.6008 -4205.8584 -4207.6980 LINE MINIMIZER BRACKET: DX 8.54586e-06 1.19036e-06 DU -0.000534539 3.34158e-05 DUDX -7.38491 13.7195 16.6591 PRESSURE: 3505 -4349.27 -92.6153 -59.3915 -92.6153 -4343.88 -12.333 -59.3915 -12.333 -3924.39 GPRESSURE: 3505 -4352.67 -93.9686 -60.4846 -90.8767 -4343.84 -13.8967 -61.8426 -12.5645 -3926.56 ENERGY: 3505 2608.3309 3629.0410 5542.9803 9.5878 -91300.9174 2496.1495 0.0000 0.0000 0.0000 -77014.8280 0.0000 -77014.8280 -77014.8280 0.0000 -4205.8487 -4207.6929 329585.6008 -4205.8487 -4207.6929 LINE MINIMIZER BRACKET: DX 8.54586e-07 1.19036e-06 DU -0.00172365 3.34158e-05 DUDX 11.6089 13.7195 16.6591 PRESSURE: 3506 -4349.28 -92.6176 -59.3895 -92.6176 -4343.9 -12.3313 -59.3895 -12.3313 -3924.4 GPRESSURE: 3506 -4352.68 -93.9719 -60.483 -90.8796 -4343.85 -13.895 -61.8412 -12.5625 -3926.57 ENERGY: 3506 2608.3336 3629.0422 5542.9802 9.5879 -91300.9242 2496.1505 0.0000 0.0000 0.0000 -77014.8297 0.0000 -77014.8297 -77014.8297 0.0000 -4205.8584 -4207.6980 329585.6008 -4205.8584 -4207.6980 LINE MINIMIZER REDUCING GRADIENT FROM 2586.19 TO 2.58619 PRESSURE: 3507 -4352.86 -92.3844 -60.1687 -92.3844 -4349.32 -12.3147 -60.1687 -12.3147 -3925.98 GPRESSURE: 3507 -4351.48 -92.8094 -61.0102 -89.4417 -4344.8 -14.0034 -62.4785 -12.5742 -3923.53 ENERGY: 3507 2610.1111 3629.4736 5542.9651 9.5769 -91304.5249 2496.4622 0.0000 0.0000 0.0000 -77015.9360 0.0000 -77015.9360 -77015.9360 0.0000 -4209.3875 -4206.6024 329585.6008 -4209.3875 -4206.6024 PRESSURE: 3508 -4356.64 -92.1529 -60.8818 -92.1529 -4355.02 -12.3093 -60.8818 -12.3093 -3927.87 GPRESSURE: 3508 -4350.25 -91.6374 -61.4671 -87.9945 -4345.8 -14.1275 -63.048 -12.5962 -3920.55 ENERGY: 3508 2612.3678 3630.0803 5542.9573 9.5728 -91308.1327 2496.8189 0.0000 0.0000 0.0000 -77016.3355 0.0000 -77016.3355 -77016.3355 0.0000 -4213.1770 -4205.5331 329585.6008 -4213.1770 -4205.5331 PRESSURE: 3509 -4365.19 -91.7656 -62.3498 -91.7656 -4367.21 -12.2448 -62.3498 -12.2448 -3932.38 GPRESSURE: 3509 -4348.07 -89.3401 -62.4036 -85.1534 -4347.86 -14.3326 -64.2164 -12.5912 -3914.62 ENERGY: 3509 2618.3201 3631.8196 5542.9637 9.5853 -91315.4152 2497.6675 0.0000 0.0000 0.0000 -77015.0591 0.0000 -77015.0591 -77015.0591 0.0000 -4221.5917 -4203.5142 329585.6008 -4221.5917 -4203.5142 LINE MINIMIZER BRACKET: DX 0.000569362 0.00113872 DU -0.399504 1.27638 DUDX -1342.49 -98.413 2391.3 PRESSURE: 3510 -4357.48 -92.1089 -61.035 -92.1089 -4356.19 -12.3236 -61.035 -12.3236 -3928.29 GPRESSURE: 3510 -4350.06 -91.4043 -61.5678 -87.7048 -4346.01 -14.1691 -63.1716 -12.6159 -3919.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3510 2612.8766 3630.2227 5542.9567 9.5728 -91308.8759 2496.8957 0.0000 0.0000 0.0000 -77016.3514 0.0000 -77016.3514 -77016.3514 0.0000 -4213.9907 -4205.3465 329585.6008 -4213.9907 -4205.3465 LINE MINIMIZER BRACKET: DX 0.000113872 0.00102485 DU -0.0158843 1.29227 DUDX -98.413 150.431 2391.3 PRESSURE: 3511 -4357.25 -92.1231 -61.0022 -92.1231 -4355.87 -12.3197 -61.0022 -12.3197 -3928.16 GPRESSURE: 3511 -4350.09 -91.4676 -61.5482 -87.7827 -4345.93 -14.1575 -63.146 -12.6104 -3920.1 ENERGY: 3511 2612.7428 3630.1851 5542.9568 9.5728 -91308.6666 2496.8756 0.0000 0.0000 0.0000 -77016.3335 0.0000 -77016.3335 -77016.3335 0.0000 -4213.7592 -4205.3752 329585.6008 -4213.7592 -4205.3752 LINE MINIMIZER BRACKET: DX 2.95422e-05 0.00102485 DU -0.0178848 1.29227 DUDX 85.8873 150.431 2391.3 PRESSURE: 3512 -4357.48 -92.1089 -61.035 -92.1089 -4356.19 -12.3236 -61.035 -12.3236 -3928.29 GPRESSURE: 3512 -4350.06 -91.4043 -61.5678 -87.7048 -4346.01 -14.1691 -63.1716 -12.616 -3919.97 ENERGY: 3512 2612.8766 3630.2227 5542.9567 9.5728 -91308.8759 2496.8957 0.0000 0.0000 0.0000 -77016.3514 0.0000 -77016.3514 -77016.3514 0.0000 -4213.9907 -4205.3465 329585.6008 -4213.9907 -4205.3465 LINE MINIMIZER REDUCING GRADIENT FROM 3059.56 TO 3.05956 PRESSURE: 3513 -4357.56 -92.5392 -59.9607 -92.5392 -4353.88 -12.1647 -59.9607 -12.1647 -3928.87 GPRESSURE: 3513 -4352.83 -91.9324 -60.7887 -88.5258 -4346.19 -13.403 -62.0367 -11.534 -3921.54 ENERGY: 3513 2611.6085 3630.3005 5542.9418 9.5933 -91309.1561 2497.2402 0.0000 0.0000 0.0000 -77017.4717 0.0000 -77017.4717 -77017.4717 0.0000 -4213.4378 -4206.8547 329585.6008 -4213.4378 -4206.8547 PRESSURE: 3514 -4357.92 -92.9584 -58.8917 -92.9584 -4351.76 -12.0353 -58.8917 -12.0353 -3929.69 GPRESSURE: 3514 -4355.62 -92.4381 -60.0084 -89.3281 -4346.29 -12.6692 -60.9014 -10.4758 -3923.1 ENERGY: 3514 2610.9057 3630.5817 5542.9379 9.6316 -91309.3811 2497.6358 0.0000 0.0000 0.0000 -77017.6883 0.0000 -77017.6883 -77017.6883 0.0000 -4213.1231 -4208.3365 329585.6008 -4213.1231 -4208.3365 PRESSURE: 3515 -4359.62 -93.8292 -56.7254 -93.8292 -4348.53 -11.7823 -56.7254 -11.7823 -3932.35 GPRESSURE: 3515 -4361.38 -93.4613 -58.396 -90.9417 -4346.72 -11.1823 -58.5814 -8.36116 -3926.44 ENERGY: 3515 2611.1965 3631.7549 5542.9632 9.7614 -91309.9166 2498.5800 0.0000 0.0000 0.0000 -77015.6605 0.0000 -77015.6605 -77015.6605 0.0000 -4213.5010 -4211.5116 329585.6008 -4213.5010 -4211.5116 LINE MINIMIZER BRACKET: DX 0.000491347 0.000982694 DU -0.216617 2.02781 DUDX -1339.68 380.175 3820.95 PRESSURE: 3516 -4357.79 -92.8321 -59.1528 -92.8321 -4352.23 -12.0587 -59.1528 -12.0587 -3929.47 GPRESSURE: 3516 -4354.95 -92.2921 -60.2033 -89.1137 -4346.26 -12.8322 -61.1783 -10.715 -3922.73 ENERGY: 3516 2611.0182 3630.4985 5542.9379 9.6211 -91309.3229 2497.5397 0.0000 0.0000 0.0000 -77017.7075 0.0000 -77017.7075 -77017.7075 0.0000 -4213.1618 -4207.9827 329585.6008 -4213.1618 -4207.9827 LINE MINIMIZER BRACKET: DX 0.00037759 0.000113757 DU -0.2358 0.019183 DUDX -1339.68 -17.977 380.175 PRESSURE: 3517 -4357.79 -92.8464 -59.1237 -92.8464 -4352.17 -12.0612 -59.1237 -12.0612 -3929.49 GPRESSURE: 3517 -4355.01 -92.3082 -60.1809 -89.136 -4346.26 -12.8204 -61.1473 -10.6963 -3922.77 ENERGY: 3517 2611.0055 3630.5064 5542.9378 9.6221 -91309.3244 2497.5492 0.0000 0.0000 0.0000 -77017.7033 0.0000 -77017.7033 -77017.7033 0.0000 -4213.1522 -4208.0131 329585.6008 -4213.1522 -4208.0131 LINE MINIMIZER BRACKET: DX 0.00037759 1.13757e-05 DU -0.2358 0.00419715 DUDX -1339.68 -17.977 21.8453 PRESSURE: 3518 -4357.79 -92.8326 -59.1505 -92.8326 -4352.22 -12.0596 -59.1505 -12.0596 -3929.47 GPRESSURE: 3518 -4354.96 -92.2928 -60.2016 -89.1149 -4346.26 -12.8315 -61.1759 -10.7138 -3922.74 ENERGY: 3518 2611.0169 3630.4993 5542.9379 9.6212 -91309.3223 2497.5406 0.0000 0.0000 0.0000 -77017.7064 0.0000 -77017.7064 -77017.7064 0.0000 -4213.1600 -4207.9848 329585.6008 -4213.1600 -4207.9848 LINE MINIMIZER BRACKET: DX 0.00037759 1.13757e-06 DU -0.2358 0.00111587 DUDX -1339.68 -17.977 -14.0016 PRESSURE: 3519 -4357.79 -92.8321 -59.1528 -92.8321 -4352.23 -12.0587 -59.1528 -12.0587 -3929.47 GPRESSURE: 3519 -4354.95 -92.2921 -60.2033 -89.1137 -4346.26 -12.8322 -61.1783 -10.715 -3922.73 ENERGY: 3519 2611.0182 3630.4985 5542.9379 9.6211 -91309.3229 2497.5397 0.0000 0.0000 0.0000 -77017.7075 0.0000 -77017.7075 -77017.7075 0.0000 -4213.1618 -4207.9827 329585.6008 -4213.1618 -4207.9827 LINE MINIMIZER REDUCING GRADIENT FROM 2601.37 TO 2.60137 PRESSURE: 3520 -4350.47 -90.2796 -60.0918 -90.2796 -4345.66 -13.248 -60.0918 -13.248 -3921.52 GPRESSURE: 3520 -4354.2 -91.2851 -61.3582 -89.0973 -4346.1 -13.2255 -61.768 -10.6692 -3922.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3520 2608.2183 3630.0452 5542.9061 9.6554 -91307.4893 2497.8638 0.0000 0.0000 0.0000 -77018.8005 0.0000 -77018.8005 -77018.8005 0.0000 -4205.8843 -4207.4879 329585.6008 -4205.8843 -4207.4879 PRESSURE: 3521 -4343.38 -87.7488 -61.069 -87.7488 -4339.29 -14.3813 -61.069 -14.3813 -3913.78 GPRESSURE: 3521 -4353.44 -90.2937 -62.5407 -89.0901 -4345.9 -13.5565 -62.3867 -10.5657 -3921.6 ENERGY: 3521 2605.8882 3629.7441 5542.8833 9.7004 -91305.6259 2498.2264 0.0000 0.0000 0.0000 -77019.1834 0.0000 -77019.1834 -77019.1834 0.0000 -4198.8191 -4206.9787 329585.6008 -4198.8191 -4206.9787 PRESSURE: 3522 -4329.91 -82.7023 -63.1417 -82.7023 -4327.37 -16.7301 -63.1417 -16.7301 -3899.07 GPRESSURE: 3522 -4351.96 -88.2852 -64.9926 -89.0545 -4345.65 -14.3084 -63.7272 -10.4314 -3920.55 ENERGY: 3522 2602.6378 3629.5987 5542.8645 9.8223 -91301.9152 2499.0673 0.0000 0.0000 0.0000 -77017.9247 0.0000 -77017.9247 -77017.9247 0.0000 -4185.4502 -4206.0507 329585.6008 -4185.4502 -4206.0507 LINE MINIMIZER BRACKET: DX 0.000538329 0.00107666 DU -0.382966 1.25872 DUDX -1339.44 -77.3301 2447.97 PRESSURE: 3523 -4341.99 -87.22 -61.2762 -87.22 -4338.01 -14.6233 -61.2762 -14.6233 -3912.25 GPRESSURE: 3523 -4353.28 -90.0704 -62.7878 -89.0657 -4345.83 -13.6384 -62.5221 -10.5611 -3921.47 ENERGY: 3523 2605.4785 3629.7021 5542.8798 9.7107 -91305.2369 2498.3036 0.0000 0.0000 0.0000 -77019.1621 0.0000 -77019.1621 -77019.1621 0.0000 -4197.4166 -4206.8607 329585.6008 -4197.4166 -4206.8607 LINE MINIMIZER BRACKET: DX 0.000538329 0.000107666 DU -0.382966 0.0213579 DUDX -1339.44 -77.3301 175.145 PRESSURE: 3524 -4343.18 -87.6655 -61.097 -87.6655 -4339.1 -14.4149 -61.097 -14.4149 -3913.57 GPRESSURE: 3524 -4353.41 -90.2525 -62.5738 -89.078 -4345.88 -13.5677 -62.4047 -10.5649 -3921.58 ENERGY: 3524 2605.8296 3629.7378 5542.8828 9.7018 -91305.5685 2498.2372 0.0000 0.0000 0.0000 -77019.1793 0.0000 -77019.1793 -77019.1793 0.0000 -4198.6186 -4206.9590 329585.6008 -4198.6186 -4206.9590 LINE MINIMIZER BRACKET: DX 0.000538329 1.50993e-05 DU -0.382966 0.00416023 DUDX -1339.44 -77.3301 -41.9365 PRESSURE: 3525 -4343.38 -87.7488 -61.069 -87.7488 -4339.29 -14.3813 -61.069 -14.3813 -3913.78 GPRESSURE: 3525 -4353.44 -90.2937 -62.5407 -89.0901 -4345.9 -13.5565 -62.3867 -10.5657 -3921.6 ENERGY: 3525 2605.8882 3629.7441 5542.8833 9.7004 -91305.6259 2498.2264 0.0000 0.0000 0.0000 -77019.1834 0.0000 -77019.1834 -77019.1834 0.0000 -4198.8191 -4206.9787 329585.6008 -4198.8191 -4206.9787 LINE MINIMIZER REDUCING GRADIENT FROM 2312.69 TO 2.31269 PRESSURE: 3526 -4346.52 -88.734 -61.5774 -88.734 -4340.94 -13.8654 -61.5774 -13.8654 -3916.63 GPRESSURE: 3526 -4353.31 -91.546 -62.6134 -91.0059 -4346.13 -13.7035 -61.7749 -10.4764 -3922.28 ENERGY: 3526 2606.5960 3629.7456 5542.8385 9.6725 -91307.7441 2498.6492 0.0000 0.0000 0.0000 -77020.2422 0.0000 -77020.2422 -77020.2422 0.0000 -4201.3641 -4207.2426 329585.6008 -4201.3641 -4207.2426 PRESSURE: 3527 -4349.83 -89.7502 -62.1084 -89.7502 -4342.74 -13.3711 -62.1084 -13.3711 -3919.63 GPRESSURE: 3527 -4353.17 -92.8278 -62.7074 -92.9459 -4346.33 -13.8711 -61.1806 -10.4056 -3922.94 ENERGY: 3527 2607.6006 3629.8625 5542.7994 9.6500 -91309.8325 2499.1032 0.0000 0.0000 0.0000 -77020.8167 0.0000 -77020.8167 -77020.8167 0.0000 -4204.0664 -4207.4812 329585.6008 -4204.0664 -4207.4812 PRESSURE: 3528 -4357.09 -91.7592 -63.1325 -91.7592 -4346.9 -12.3098 -63.1325 -12.3098 -3926.18 GPRESSURE: 3528 -4353 -95.3441 -62.8395 -96.7933 -4346.72 -14.1194 -59.9383 -10.1832 -3924.26 ENERGY: 3528 2610.5003 3630.4424 5542.7387 9.6209 -91314.0166 2500.1049 0.0000 0.0000 0.0000 -77020.6095 0.0000 -77020.6095 -77020.6095 0.0000 -4210.0571 -4207.9939 329585.6008 -4210.0571 -4207.9939 LINE MINIMIZER BRACKET: DX 0.000547944 0.00109589 DU -0.57455 0.207285 DUDX -1485.6 -658.414 996.663 PRESSURE: 3529 -4352.54 -90.512 -62.5222 -90.512 -4344.28 -12.9643 -62.5222 -12.9643 -3922.07 GPRESSURE: 3529 -4353.09 -93.7899 -62.7775 -94.422 -4346.49 -13.9741 -60.717 -10.3245 -3923.44 ENERGY: 3529 2608.5858 3630.0330 5542.7731 9.6361 -91311.4537 2499.4775 0.0000 0.0000 0.0000 -77020.9482 0.0000 -77020.9482 -77020.9482 0.0000 -4206.2972 -4207.6709 329585.6008 -4206.2972 -4207.6709 LINE MINIMIZER BRACKET: DX 0.000425661 0.000670227 DU -0.131487 0.338771 DUDX -658.414 -15.7271 996.663 PRESSURE: 3530 -4352.98 -90.6332 -62.571 -90.6332 -4344.53 -12.8892 -62.571 -12.8892 -3922.47 GPRESSURE: 3530 -4353.08 -93.9415 -62.7712 -94.6548 -4346.51 -13.9796 -60.6255 -10.301 -3923.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3530 2608.7573 3630.0661 5542.7692 9.6343 -91311.7103 2499.5381 0.0000 0.0000 0.0000 -77020.9452 0.0000 -77020.9452 -77020.9452 0.0000 -4206.6605 -4207.7033 329585.6008 -4206.6605 -4207.7033 LINE MINIMIZER BRACKET: DX 0.000425661 6.70227e-05 DU -0.131487 0.00298839 DUDX -658.414 -15.7271 85.488 PRESSURE: 3531 -4352.59 -90.5256 -62.5291 -90.5256 -4344.31 -12.9547 -62.5291 -12.9547 -3922.12 GPRESSURE: 3531 -4353.08 -93.8076 -62.7771 -94.4499 -4346.49 -13.975 -60.7051 -10.3215 -3923.45 ENERGY: 3531 2608.6079 3630.0372 5542.7726 9.6359 -91311.4841 2499.4853 0.0000 0.0000 0.0000 -77020.9452 0.0000 -77020.9452 -77020.9452 0.0000 -4206.3408 -4207.6719 329585.6008 -4206.3408 -4207.6719 LINE MINIMIZER BRACKET: DX 0.000425661 8.73808e-06 DU -0.131487 0.00300796 DUDX -658.414 -15.7271 -2.53465 PRESSURE: 3532 -4352.54 -90.512 -62.5222 -90.512 -4344.28 -12.9643 -62.5222 -12.9643 -3922.07 GPRESSURE: 3532 -4353.09 -93.7899 -62.7775 -94.422 -4346.49 -13.9741 -60.717 -10.3244 -3923.44 ENERGY: 3532 2608.5858 3630.0330 5542.7731 9.6361 -91311.4537 2499.4775 0.0000 0.0000 0.0000 -77020.9482 0.0000 -77020.9482 -77020.9482 0.0000 -4206.2972 -4207.6709 329585.6008 -4206.2972 -4207.6709 LINE MINIMIZER REDUCING GRADIENT FROM 3052.86 TO 3.05286 PRESSURE: 3533 -4358.08 -90.2553 -62.8656 -90.2553 -4349.86 -12.1243 -62.8656 -12.1243 -3928.39 GPRESSURE: 3533 -4353.43 -92.8086 -63.3195 -93.9428 -4348.69 -13.3372 -60.5149 -9.55055 -3924.87 ENERGY: 3533 2609.9979 3630.2278 5542.7314 9.6147 -91314.7255 2500.1405 0.0000 0.0000 0.0000 -77022.0132 0.0000 -77022.0132 -77022.0132 0.0000 -4212.1107 -4208.9997 329585.6008 -4212.1107 -4208.9997 PRESSURE: 3534 -4363.95 -90.0441 -63.2372 -90.0441 -4355.81 -11.3054 -63.2372 -11.3054 -3934.96 GPRESSURE: 3534 -4353.89 -91.8665 -63.8798 -93.4997 -4351.03 -12.7215 -60.3296 -8.79361 -3926.32 ENERGY: 3534 2611.8396 3630.5649 5542.6973 9.6033 -91318.0431 2500.8408 0.0000 0.0000 0.0000 -77022.4971 0.0000 -77022.4971 -77022.4971 0.0000 -4218.2391 -4210.4119 329585.6008 -4218.2391 -4210.4119 PRESSURE: 3535 -4376.5 -89.588 -63.8736 -89.588 -4368.36 -9.58677 -63.8736 -9.58677 -3948.85 GPRESSURE: 3535 -4354.92 -89.9204 -64.8645 -92.5557 -4355.63 -11.4041 -59.8299 -7.19287 -3929.28 ENERGY: 3535 2616.8127 3631.6657 5542.6524 9.6109 -91324.6422 2502.3531 0.0000 0.0000 0.0000 -77021.5473 0.0000 -77021.5473 -77021.5473 0.0000 -4231.2373 -4213.2782 329585.6008 -4231.2373 -4213.2782 LINE MINIMIZER BRACKET: DX 0.000455159 0.000910317 DU -0.483918 0.949778 DUDX -1678.48 -303.528 2447.83 PRESSURE: 3536 -4365.31 -89.9815 -63.3064 -89.9815 -4357.2 -11.1084 -63.3064 -11.1084 -3936.48 GPRESSURE: 3536 -4354 -91.6372 -63.9905 -93.3845 -4351.57 -12.5715 -60.2718 -8.61103 -3926.66 ENERGY: 3536 2612.3140 3630.6605 5542.6907 9.6021 -91318.7960 2501.0038 0.0000 0.0000 0.0000 -77022.5249 0.0000 -77022.5249 -77022.5249 0.0000 -4219.6624 -4210.7413 329585.6008 -4219.6624 -4210.7413 LINE MINIMIZER BRACKET: DX 0.000102573 0.000807744 DU -0.0277672 0.977545 DUDX -303.528 6.34272 2447.83 PRESSURE: 3537 -4365.18 -89.9835 -63.3024 -89.9835 -4357.06 -11.1278 -63.3024 -11.1278 -3936.33 GPRESSURE: 3537 -4354 -91.6563 -63.9824 -93.3916 -4351.51 -12.586 -60.2805 -8.62864 -3926.63 ENERGY: 3537 2612.2656 3630.6506 5542.6914 9.6022 -91318.7251 2500.9874 0.0000 0.0000 0.0000 -77022.5278 0.0000 -77022.5278 -77022.5278 0.0000 -4219.5246 -4210.7135 329585.6008 -4219.5246 -4210.7135 LINE MINIMIZER BRACKET: DX 9.23159e-05 1.02573e-05 DU -0.0307262 0.002959 DUDX -303.528 -24.6554 6.34272 PRESSURE: 3538 -4365.19 -89.9842 -63.3033 -89.9842 -4357.08 -11.1258 -63.3033 -11.1258 -3936.34 GPRESSURE: 3538 -4353.99 -91.655 -63.9837 -93.3917 -4351.52 -12.5846 -60.2802 -8.62682 -3926.63 ENERGY: 3538 2612.2704 3630.6516 5542.6913 9.6022 -91318.7313 2500.9890 0.0000 0.0000 0.0000 -77022.5267 0.0000 -77022.5267 -77022.5267 0.0000 -4219.5374 -4210.7154 329585.6008 -4219.5374 -4210.7154 LINE MINIMIZER BRACKET: DX 9.23159e-05 1.02573e-06 DU -0.0307262 0.00115786 DUDX -303.528 -24.6554 -21.5609 PRESSURE: 3539 -4365.18 -89.9835 -63.3024 -89.9835 -4357.06 -11.1278 -63.3024 -11.1278 -3936.33 GPRESSURE: 3539 -4354 -91.6563 -63.9823 -93.3916 -4351.51 -12.586 -60.2805 -8.62864 -3926.63 ENERGY: 3539 2612.2656 3630.6506 5542.6914 9.6022 -91318.7250 2500.9874 0.0000 0.0000 0.0000 -77022.5278 0.0000 -77022.5278 -77022.5278 0.0000 -4219.5246 -4210.7135 329585.6008 -4219.5246 -4210.7135 LINE MINIMIZER REDUCING GRADIENT FROM 2715.08 TO 2.71508 PRESSURE: 3540 -4360.72 -90.1536 -64.0621 -90.1536 -4352.84 -12.0609 -64.0621 -12.0609 -3930.12 GPRESSURE: 3540 -4352.5 -91.0562 -64.6006 -93.3948 -4349.61 -13.3217 -60.7344 -9.37893 -3923.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3540 2611.4246 3630.1832 5542.6583 9.6082 -91318.8453 2501.4357 0.0000 0.0000 0.0000 -77023.5353 0.0000 -77023.5353 -77023.5353 0.0000 -4214.5611 -4208.4573 329585.6008 -4214.5611 -4208.4573 PRESSURE: 3541 -4356.61 -90.2826 -64.8151 -90.2826 -4348.85 -13.0032 -64.8151 -13.0032 -3924.13 GPRESSURE: 3541 -4351.13 -90.4074 -65.209 -93.3544 -4347.71 -14.0659 -61.173 -10.1401 -3919.91 ENERGY: 3541 2610.9784 3629.8486 5542.6318 9.6227 -91318.9898 2501.9165 0.0000 0.0000 0.0000 -77023.9919 0.0000 -77023.9919 -77023.9919 0.0000 -4209.8637 -4206.2475 329585.6008 -4209.8637 -4206.2475 PRESSURE: 3542 -4348.91 -90.5483 -66.3634 -90.5483 -4341.56 -14.9239 -66.3634 -14.9239 -3912.83 GPRESSURE: 3542 -4348.26 -89.0984 -66.4447 -93.2534 -4343.95 -15.5867 -62.0839 -11.6981 -3913.2 ENERGY: 3542 2611.2704 3629.5779 5542.5984 9.6766 -91319.2079 2502.9754 0.0000 0.0000 0.0000 -77023.1093 0.0000 -77023.1093 -77023.1093 0.0000 -4201.0985 -4201.8008 329585.6008 -4201.0985 -4201.8008 LINE MINIMIZER BRACKET: DX 0.000477784 0.000955569 DU -0.456545 0.882619 DUDX -1517.31 -319.913 2074.6 PRESSURE: 3543 -4355.53 -90.3258 -65.0159 -90.3258 -4347.83 -13.2354 -65.0159 -13.2354 -3922.59 GPRESSURE: 3543 -4350.72 -90.2505 -65.3721 -93.3539 -4347.2 -14.247 -61.2918 -10.3258 -3919 ENERGY: 3543 2610.9275 3629.7840 5542.6260 9.6277 -91318.9894 2502.0454 0.0000 0.0000 0.0000 -77023.9788 0.0000 -77023.9788 -77023.9788 0.0000 -4208.6497 -4205.6389 329585.6008 -4208.6497 -4205.6389 LINE MINIMIZER BRACKET: DX 0.000477784 0.000122912 DU -0.456545 0.0131128 DUDX -1517.31 -319.913 -11.8957 PRESSURE: 3544 -4356.61 -90.2826 -64.8151 -90.2826 -4348.85 -13.0033 -64.8151 -13.0033 -3924.13 GPRESSURE: 3544 -4351.13 -90.4074 -65.209 -93.3544 -4347.71 -14.0659 -61.173 -10.1401 -3919.91 ENERGY: 3544 2610.9784 3629.8486 5542.6318 9.6227 -91318.9898 2501.9165 0.0000 0.0000 0.0000 -77023.9919 0.0000 -77023.9919 -77023.9919 0.0000 -4209.8637 -4206.2475 329585.6008 -4209.8637 -4206.2475 LINE MINIMIZER REDUCING GRADIENT FROM 2277.3 TO 2.2773 PRESSURE: 3545 -4349.22 -91.3876 -63.9106 -91.3876 -4341.82 -11.5521 -63.9106 -11.5521 -3918.63 GPRESSURE: 3545 -4350.07 -91.5368 -63.5737 -94.2598 -4345.32 -13.2122 -59.7646 -9.40431 -3918.63 ENERGY: 3545 2609.1478 3628.9434 5542.6092 9.6310 -91317.5211 2502.2846 0.0000 0.0000 0.0000 -77024.9052 0.0000 -77024.9052 -77024.9052 0.0000 -4203.2232 -4204.6715 329585.6008 -4203.2232 -4204.6715 PRESSURE: 3546 -4342.08 -92.5252 -62.9464 -92.5252 -4334.9 -10.0977 -62.9464 -10.0977 -3913.37 GPRESSURE: 3546 -4349.09 -92.6952 -61.8715 -95.1917 -4342.88 -12.3556 -58.287 -8.66181 -3917.41 ENERGY: 3546 2607.6829 3628.1659 5542.5933 9.6476 -91316.0545 2502.6761 0.0000 0.0000 0.0000 -77025.2887 0.0000 -77025.2887 -77025.2887 0.0000 -4196.7809 -4203.1257 329585.6008 -4196.7809 -4203.1257 PRESSURE: 3547 -4328.27 -94.8235 -61.1587 -94.8235 -4321.74 -7.14363 -61.1587 -7.14363 -3903.39 GPRESSURE: 3547 -4347.12 -95.0107 -58.5893 -97.0695 -4338.17 -10.5921 -55.458 -7.13198 -3915.02 ENERGY: 3547 2605.8496 3626.9937 5542.5816 9.7060 -91313.1081 2503.5300 0.0000 0.0000 0.0000 -77024.4472 0.0000 -77024.4472 -77024.4472 0.0000 -4184.4676 -4200.1015 329585.6008 -4184.4676 -4200.1015 LINE MINIMIZER BRACKET: DX 0.000524671 0.00104934 DU -0.383578 0.841503 DUDX -1268.54 -259.872 1757.5 PRESSURE: 3548 -4340.32 -92.8036 -62.7302 -92.8036 -4333.23 -9.74756 -62.7302 -9.74756 -3912.11 GPRESSURE: 3548 -4348.81 -92.9763 -61.4732 -95.4195 -4342.28 -12.1508 -57.9432 -8.48632 -3917.12 ENERGY: 3548 2607.3800 3627.9950 5542.5904 9.6530 -91315.6844 2502.7756 0.0000 0.0000 0.0000 -77025.2904 0.0000 -77025.2904 -77025.2904 0.0000 -4195.2208 -4202.7374 329585.6008 -4195.2208 -4202.7374 LINE MINIMIZER BRACKET: DX 0.000128411 0.000920931 DU -0.00167549 0.843178 DUDX -259.872 -13.0429 1757.5 PRESSURE: 3549 -4339.13 -93.0067 -62.5724 -93.0067 -4332.06 -9.47227 -62.5724 -9.47227 -3911.2 GPRESSURE: 3549 -4348.67 -93.1814 -61.1848 -95.5873 -4341.87 -11.9809 -57.6948 -8.33577 -3916.89 ENERGY: 3549 2607.1763 3627.8772 5542.5886 9.6571 -91315.4355 2502.8477 0.0000 0.0000 0.0000 -77025.2886 0.0000 -77025.2886 -77025.2886 0.0000 -4194.1286 -4202.4793 329585.6008 -4194.1286 -4202.4793 LINE MINIMIZER BRACKET: DX 0.000128411 9.20931e-05 DU -0.00167549 0.00186599 DUDX -259.872 -13.0429 163.978 PRESSURE: 3550 -4340.09 -92.8432 -62.7015 -92.8432 -4333 -9.69816 -62.7015 -9.69816 -3911.94 GPRESSURE: 3550 -4348.79 -93.0164 -61.419 -95.4524 -4342.21 -12.122 -57.8964 -8.46114 -3917.08 TIMING: 3550 CPU: 35.2811, 0.00973644/step Wall: 35.2811, 0.00973644/step, 0.00121706 hours remaining, 3640.230469 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 2607.3392 3627.9716 5542.5901 9.6538 -91315.6392 2502.7896 0.0000 0.0000 0.0000 -77025.2949 0.0000 -77025.2949 -77025.2949 0.0000 -4195.0106 -4202.6913 329585.6008 -4195.0106 -4202.6913 LINE MINIMIZER BRACKET: DX 1.80328e-05 7.40603e-05 DU -0.00444749 0.00631348 DUDX -13.0429 21.6148 163.978 PRESSURE: 3551 -4340.11 -92.838 -62.7045 -92.838 -4333.03 -9.70228 -62.7045 -9.70228 -3911.96 GPRESSURE: 3551 -4348.79 -93.0112 -61.4244 -95.4478 -4342.21 -12.1239 -57.9011 -8.4629 -3917.08 ENERGY: 3551 2607.3433 3627.9740 5542.5901 9.6537 -91315.6435 2502.7882 0.0000 0.0000 0.0000 -77025.2943 0.0000 -77025.2943 -77025.2943 0.0000 -4195.0314 -4202.6957 329585.6008 -4195.0314 -4202.6957 LINE MINIMIZER BRACKET: DX 1.80328e-06 7.40603e-05 DU -0.000618632 0.00631348 DUDX 18.1481 21.6148 163.978 PRESSURE: 3552 -4340.09 -92.8432 -62.7015 -92.8432 -4333 -9.69816 -62.7015 -9.69816 -3911.94 GPRESSURE: 3552 -4348.79 -93.0164 -61.419 -95.4524 -4342.21 -12.122 -57.8964 -8.46115 -3917.08 ENERGY: 3552 2607.3392 3627.9716 5542.5901 9.6538 -91315.6392 2502.7896 0.0000 0.0000 0.0000 -77025.2949 0.0000 -77025.2949 -77025.2949 0.0000 -4195.0106 -4202.6913 329585.6008 -4195.0106 -4202.6913 LINE MINIMIZER REDUCING GRADIENT FROM 2670.04 TO 2.67004 PRESSURE: 3553 -4338.13 -91.3331 -63.2979 -91.3331 -4331.41 -8.65472 -63.2979 -8.65472 -3908.68 GPRESSURE: 3553 -4347.08 -91.6067 -61.7231 -93.2287 -4339.68 -11.4942 -58.0234 -8.20768 -3913.25 ENERGY: 3553 2607.4468 3627.6573 5542.5831 9.6565 -91316.8052 2503.3134 0.0000 0.0000 0.0000 -77026.1480 0.0000 -77026.1480 -77026.1480 0.0000 -4192.7369 -4200.0006 329585.6008 -4192.7369 -4200.0006 PRESSURE: 3554 -4336.51 -89.8621 -63.9222 -89.8621 -4330.04 -7.65005 -63.9222 -7.65005 -3905.76 GPRESSURE: 3554 -4345.51 -90.2319 -62.0436 -91.0365 -4337.18 -10.9055 -58.1673 -7.99603 -3909.57 ENERGY: 3554 2607.9039 3627.4709 5542.5842 9.6688 -91318.0391 2503.8646 0.0000 0.0000 0.0000 -77026.5468 0.0000 -77026.5468 -77026.5468 0.0000 -4190.7727 -4197.4167 329585.6008 -4190.7727 -4197.4167 PRESSURE: 3555 -4334.14 -86.9858 -65.1234 -86.9858 -4328.01 -5.63103 -65.1234 -5.63103 -3900.44 GPRESSURE: 3555 -4342.65 -87.5233 -62.5977 -86.6936 -4332.24 -9.72025 -58.3768 -7.56767 -3902.06 ENERGY: 3555 2609.8674 3627.4815 5542.6104 9.7223 -91320.5019 2505.0495 0.0000 0.0000 0.0000 -77025.7708 0.0000 -77025.7708 -77025.7708 0.0000 -4187.5274 -4192.3170 329585.6008 -4187.5274 -4192.3170 LINE MINIMIZER BRACKET: DX 0.00043766 0.00087532 DU -0.398739 0.775952 DUDX -1483.18 -295.65 2081.8 PRESSURE: 3556 -4336.19 -89.4999 -64.0673 -89.4999 -4329.77 -7.40028 -64.0673 -7.40028 -3905.06 GPRESSURE: 3556 -4345.16 -89.8904 -62.1103 -90.4929 -4336.59 -10.7593 -58.1901 -7.94422 -3908.64 ENERGY: 3556 2608.0729 3627.4442 5542.5857 9.6734 -91318.3686 2504.0067 0.0000 0.0000 0.0000 -77026.5857 0.0000 -77026.5857 -77026.5857 0.0000 -4190.3419 -4196.7975 329585.6008 -4190.3419 -4196.7975 LINE MINIMIZER BRACKET: DX 0.000109459 0.000765861 DU -0.0389515 0.814903 DUDX -295.65 1.46194 2081.8 LINE MINIMIZER REDUCING GRADIENT FROM 2296.62 TO 2.29662 PRESSURE: 3557 -4345.03 -90.8607 -64.0527 -90.8607 -4336.45 -6.85072 -64.0527 -6.85072 -3909.53 GPRESSURE: 3557 -4347.67 -90.9277 -62.8086 -91.1539 -4337.1 -9.72281 -58.3821 -7.51306 -3909.1 ENERGY: 3557 2610.0766 3627.9752 5542.5559 9.6580 -91322.3898 2504.6701 0.0000 0.0000 0.0000 -77027.4541 0.0000 -77027.4541 -77027.4541 0.0000 -4197.0016 -4197.9579 329585.6008 -4197.0016 -4197.9579 PRESSURE: 3558 -4354.1 -92.2323 -64.1201 -92.2323 -4343.29 -6.27794 -64.1201 -6.27794 -3914.17 GPRESSURE: 3558 -4350.24 -91.9673 -63.5761 -91.8151 -4337.59 -8.66592 -58.6436 -7.05753 -3909.56 ENERGY: 3558 2612.3572 3628.6073 5542.5306 9.6482 -91326.4096 2505.3554 0.0000 0.0000 0.0000 -77027.9109 0.0000 -77027.9109 -77027.9109 0.0000 -4203.8535 -4199.1327 329585.6008 -4203.8535 -4199.1327 PRESSURE: 3559 -4372.77 -95.018 -64.318 -95.018 -4357.69 -5.04171 -64.318 -5.04171 -3924.17 GPRESSURE: 3559 -4355.38 -94.0558 -65.1352 -93.1672 -4338.74 -6.47417 -59.1945 -6.0815 -3910.66 ENERGY: 3559 2617.7498 3630.1751 5542.4936 9.6451 -91334.5118 2506.7922 0.0000 0.0000 0.0000 -77027.6561 0.0000 -77027.6561 -77027.6561 0.0000 -4218.2125 -4201.5949 329585.6008 -4218.2125 -4201.5949 LINE MINIMIZER BRACKET: DX 0.000468675 0.00093735 DU -0.456847 0.254874 DUDX -1426.83 -556.411 1186.25 PRESSURE: 3560 -4360.28 -93.17 -64.1825 -93.17 -4348.03 -5.88154 -64.1825 -5.88154 -3917.49 GPRESSURE: 3560 -4351.96 -92.6749 -64.1004 -92.2718 -4337.96 -7.94545 -58.8314 -6.74606 -3909.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560 2614.0447 3629.0887 5542.5162 9.6447 -91329.1391 2505.8281 0.0000 0.0000 0.0000 -77028.0168 0.0000 -77028.0168 -77028.0168 0.0000 -4208.5994 -4199.9627 329585.6008 -4208.5994 -4199.9627 LINE MINIMIZER BRACKET: DX 0.000314825 0.000622525 DU -0.105871 0.360744 DUDX -556.411 28.5305 1186.25 PRESSURE: 3561 -4359.67 -93.0851 -64.1829 -93.0851 -4347.56 -5.92181 -64.1829 -5.92181 -3917.15 GPRESSURE: 3561 -4351.79 -92.6145 -64.0551 -92.2355 -4337.93 -8.01781 -58.8186 -6.77867 -3909.93 ENERGY: 3561 2613.8703 3629.0385 5542.5175 9.6449 -91328.8712 2505.7804 0.0000 0.0000 0.0000 -77028.0195 0.0000 -77028.0195 -77028.0195 0.0000 -4208.1267 -4199.8853 329585.6008 -4208.1267 -4199.8853 LINE MINIMIZER BRACKET: DX 0.000283343 3.14825e-05 DU -0.108609 0.00273831 DUDX -556.411 -29.9974 28.5305 PRESSURE: 3562 -4359.74 -93.0977 -64.1816 -93.0977 -4347.62 -5.91671 -64.1816 -5.91671 -3917.19 GPRESSURE: 3562 -4351.81 -92.6236 -64.0595 -92.2419 -4337.94 -8.00873 -58.819 -6.77431 -3909.93 ENERGY: 3562 2613.8926 3629.0449 5542.5173 9.6449 -91328.9036 2505.7865 0.0000 0.0000 0.0000 -77028.0174 0.0000 -77028.0174 -77028.0174 0.0000 -4208.1850 -4199.8930 329585.6008 -4208.1850 -4199.8930 LINE MINIMIZER BRACKET: DX 0.000283343 4.03669e-06 DU -0.108609 0.00218111 DUDX -556.411 -29.9974 -22.5009 PRESSURE: 3563 -4359.67 -93.0851 -64.1829 -93.0851 -4347.56 -5.92181 -64.1829 -5.92181 -3917.15 GPRESSURE: 3563 -4351.79 -92.6145 -64.0551 -92.2355 -4337.93 -8.01781 -58.8186 -6.77866 -3909.93 ENERGY: 3563 2613.8703 3629.0385 5542.5175 9.6449 -91328.8711 2505.7804 0.0000 0.0000 0.0000 -77028.0195 0.0000 -77028.0195 -77028.0195 0.0000 -4208.1267 -4199.8852 329585.6008 -4208.1267 -4199.8852 LINE MINIMIZER REDUCING GRADIENT FROM 2682.81 TO 2.68281 PRESSURE: 3564 -4359.16 -93.3987 -63.7186 -93.3987 -4350.11 -5.1067 -63.7186 -5.1067 -3921.23 GPRESSURE: 3564 -4350.41 -93.2932 -64.5343 -92.6273 -4340.2 -6.79352 -59.3326 -5.99912 -3913.89 ENERGY: 3564 2613.6017 3629.1437 5542.4726 9.6282 -91330.2602 2506.4754 0.0000 0.0000 0.0000 -77028.9385 0.0000 -77028.9385 -77028.9385 0.0000 -4210.1676 -4201.4997 329585.6008 -4210.1676 -4201.4997 PRESSURE: 3565 -4358.86 -93.7192 -63.1837 -93.7192 -4352.91 -4.29881 -63.1837 -4.29881 -3925.5 GPRESSURE: 3565 -4349.04 -93.9771 -64.9302 -93.0161 -4342.52 -5.58363 -59.7638 -5.23552 -3917.85 ENERGY: 3565 2613.6682 3629.3530 5542.4339 9.6227 -91331.6454 2507.1941 0.0000 0.0000 0.0000 -77029.3735 0.0000 -77029.3735 -77029.3735 0.0000 -4212.4230 -4203.1357 329585.6008 -4212.4230 -4203.1357 PRESSURE: 3566 -4358.9 -94.4246 -62.1621 -94.4246 -4358.96 -2.69574 -62.1621 -2.69574 -3934.75 GPRESSURE: 3566 -4346.41 -95.3759 -65.7322 -93.8382 -4347.04 -3.1901 -60.6445 -3.72978 -3925.87 ENERGY: 3566 2614.8070 3630.0840 5542.3752 9.6451 -91334.3705 2508.7027 0.0000 0.0000 0.0000 -77028.7565 0.0000 -77028.7565 -77028.7565 0.0000 -4217.5380 -4206.4375 329585.6008 -4217.5380 -4206.4375 LINE MINIMIZER BRACKET: DX 0.000423565 0.00084713 DU -0.434994 0.617015 DUDX -1554.1 -424.635 1837.43 PRESSURE: 3567 -4358.82 -93.8418 -63.0026 -93.8418 -4353.97 -3.98816 -63.0026 -3.98816 -3927.17 GPRESSURE: 3567 -4348.57 -94.2319 -65.0901 -93.1619 -4343.36 -5.12549 -59.936 -4.94289 -3919.34 ENERGY: 3567 2613.7771 3629.4563 5542.4212 9.6235 -91332.1677 2507.4647 0.0000 0.0000 0.0000 -77029.4249 0.0000 -77029.4249 -77029.4249 0.0000 -4213.3232 -4203.7592 329585.6008 -4213.3232 -4203.7592 LINE MINIMIZER BRACKET: DX 0.000155994 0.000691136 DU -0.0513496 0.668364 DUDX -424.635 -8.50002 1837.43 PRESSURE: 3568 -4358.78 -93.904 -62.9169 -93.904 -4354.4 -3.87644 -62.9169 -3.87644 -3927.87 GPRESSURE: 3568 -4348.33 -94.3517 -65.1546 -93.2343 -4343.68 -4.94795 -60.0077 -4.8389 -3919.96 ENERGY: 3568 2613.8399 3629.5066 5542.4158 9.6243 -91332.3596 2507.5856 0.0000 0.0000 0.0000 -77029.3873 0.0000 -77029.3873 -77029.3873 0.0000 -4213.6851 -4203.9907 329585.6008 -4213.6851 -4203.9907 LINE MINIMIZER BRACKET: DX 0.000155994 6.91136e-05 DU -0.0513496 0.037541 DUDX -424.635 -8.50002 175.89 PRESSURE: 3569 -4358.81 -93.8525 -62.9942 -93.8525 -4354.01 -3.97253 -62.9942 -3.97253 -3927.24 GPRESSURE: 3569 -4348.54 -94.2484 -65.0967 -93.1728 -4343.38 -5.10318 -59.9434 -4.92762 -3919.41 ENERGY: 3569 2613.7830 3629.4612 5542.4206 9.6235 -91332.1820 2507.4768 0.0000 0.0000 0.0000 -77029.4168 0.0000 -77029.4168 -77029.4168 0.0000 -4213.3534 -4203.7766 329585.6008 -4213.3534 -4203.7766 LINE MINIMIZER BRACKET: DX 0.000155994 6.91136e-06 DU -0.0513496 0.00806562 DUDX -424.635 -8.50002 9.93384 PRESSURE: 3570 -4358.82 -93.8418 -63.0028 -93.8418 -4353.98 -3.98802 -63.0028 -3.98802 -3927.18 GPRESSURE: 3570 -4348.57 -94.2325 -65.0917 -93.1618 -4343.37 -5.12459 -59.9377 -4.94284 -3919.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3570 2613.7777 3629.4568 5542.4211 9.6235 -91332.1699 2507.4659 0.0000 0.0000 0.0000 -77029.4248 0.0000 -77029.4248 -77029.4248 0.0000 -4213.3271 -4203.7617 329585.6008 -4213.3271 -4203.7617 LINE MINIMIZER BRACKET: DX 0.000155994 6.91136e-07 DU -0.0513496 6.00041e-05 DUDX -424.635 -8.50002 -6.65516 PRESSURE: 3571 -4358.82 -93.8418 -63.0026 -93.8418 -4353.97 -3.98816 -63.0026 -3.98816 -3927.17 GPRESSURE: 3571 -4348.57 -94.2319 -65.0901 -93.1619 -4343.36 -5.12548 -59.936 -4.94289 -3919.34 ENERGY: 3571 2613.7771 3629.4563 5542.4212 9.6235 -91332.1677 2507.4647 0.0000 0.0000 0.0000 -77029.4249 0.0000 -77029.4249 -77029.4249 0.0000 -4213.3232 -4203.7592 329585.6008 -4213.3232 -4203.7592 LINE MINIMIZER REDUCING GRADIENT FROM 2773.64 TO 2.77364 PRESSURE: 3572 -4352.61 -92.2119 -62.6183 -92.2119 -4346.03 -4.42167 -62.6183 -4.42167 -3919.98 GPRESSURE: 3572 -4347.88 -93.2584 -65.4691 -91.9659 -4341.35 -5.23548 -60.5627 -5.57452 -3916.75 ENERGY: 3572 2611.3424 3629.0914 5542.3642 9.6042 -91330.6456 2507.9091 0.0000 0.0000 0.0000 -77030.3343 0.0000 -77030.3343 -77030.3343 0.0000 -4206.2043 -4201.9939 329585.6008 -4206.2043 -4201.9939 PRESSURE: 3573 -4346.6 -90.5892 -62.2525 -90.5892 -4338.32 -4.81024 -62.2525 -4.81024 -3912.97 GPRESSURE: 3573 -4347.21 -92.28 -65.8498 -90.7714 -4339.38 -5.31022 -61.1988 -6.16783 -3914.13 ENERGY: 3573 2609.1856 3628.8293 5542.3134 9.5939 -91329.1180 2508.3759 0.0000 0.0000 0.0000 -77030.8199 0.0000 -77030.8199 -77030.8199 0.0000 -4199.2958 -4200.2392 329585.6008 -4199.2958 -4200.2392 PRESSURE: 3574 -4335.35 -87.3666 -61.6212 -87.3666 -4323.63 -5.58494 -61.6212 -5.58494 -3899.71 GPRESSURE: 3574 -4346.04 -90.3307 -66.6755 -88.3796 -4335.55 -5.4696 -62.5312 -7.37375 -3909.03 ENERGY: 3574 2605.7051 3628.6138 5542.2307 9.6003 -91326.1498 2509.3769 0.0000 0.0000 0.0000 -77030.6230 0.0000 -77030.6230 -77030.6230 0.0000 -4186.2317 -4196.8722 329585.6008 -4186.2317 -4196.8722 LINE MINIMIZER BRACKET: DX 0.000408852 0.000817705 DU -0.485662 0.196953 DUDX -1755 -736.064 1303.32 PRESSURE: 3575 -4342.27 -89.3498 -62.0024 -89.3498 -4332.7 -5.10064 -62.0024 -5.10064 -3907.86 GPRESSURE: 3575 -4346.77 -91.5229 -66.1541 -89.8492 -4337.94 -5.36554 -61.6916 -6.62187 -3912.19 ENERGY: 3575 2607.7439 3628.6998 5542.2793 9.5921 -91328.0022 2508.7424 0.0000 0.0000 0.0000 -77030.9447 0.0000 -77030.9447 -77030.9447 0.0000 -4194.2752 -4198.9666 329585.6008 -4194.2752 -4198.9666 LINE MINIMIZER BRACKET: DX 0.00030805 0.000509655 DU -0.124764 0.321718 DUDX -736.064 31.8211 1303.32 PRESSURE: 3576 -4342.72 -89.4757 -62.0212 -89.4757 -4333.29 -5.05951 -62.0212 -5.05951 -3908.39 GPRESSURE: 3576 -4346.83 -91.601 -66.1179 -89.9435 -4338.12 -5.34752 -61.6354 -6.56331 -3912.41 ENERGY: 3576 2607.8810 3628.7101 5542.2826 9.5920 -91328.1365 2508.7051 0.0000 0.0000 0.0000 -77030.9657 0.0000 -77030.9657 -77030.9657 0.0000 -4194.7983 -4199.1201 329585.6008 -4194.7983 -4199.1201 LINE MINIMIZER BRACKET: DX 0.000277245 3.0805e-05 DU -0.145757 0.0209923 DUDX -736.064 -44.9577 31.8211 PRESSURE: 3577 -4342.67 -89.4674 -62.0186 -89.4674 -4333.22 -5.06256 -62.0186 -5.06256 -3908.34 GPRESSURE: 3577 -4346.82 -91.5971 -66.1207 -89.9382 -4338.1 -5.3482 -61.6405 -6.5683 -3912.39 ENERGY: 3577 2607.8672 3628.7091 5542.2822 9.5920 -91328.1215 2508.7089 0.0000 0.0000 0.0000 -77030.9621 0.0000 -77030.9621 -77030.9621 0.0000 -4194.7441 -4199.1029 329585.6008 -4194.7441 -4199.1029 LINE MINIMIZER BRACKET: DX 0.000277245 3.0805e-06 DU -0.145757 0.00354341 DUDX -736.064 -44.9577 -37.2821 PRESSURE: 3578 -4342.72 -89.4757 -62.0212 -89.4757 -4333.29 -5.05951 -62.0212 -5.05951 -3908.39 GPRESSURE: 3578 -4346.83 -91.601 -66.1179 -89.9435 -4338.12 -5.34753 -61.6354 -6.5633 -3912.41 ENERGY: 3578 2607.8810 3628.7101 5542.2826 9.5920 -91328.1365 2508.7051 0.0000 0.0000 0.0000 -77030.9657 0.0000 -77030.9657 -77030.9657 0.0000 -4194.7983 -4199.1200 329585.6008 -4194.7983 -4199.1200 LINE MINIMIZER REDUCING GRADIENT FROM 2449.63 TO 2.44963 PRESSURE: 3579 -4344 -90.7212 -61.2886 -90.7212 -4332.58 -4.76215 -61.2886 -4.76215 -3906.76 GPRESSURE: 3579 -4348.21 -92.4545 -65.4621 -90.9474 -4338.14 -4.22135 -61.0252 -5.86472 -3911.25 ENERGY: 3579 2607.5112 3628.9580 5542.2102 9.5673 -91329.1575 2509.0984 0.0000 0.0000 0.0000 -77031.8124 0.0000 -77031.8124 -77031.8124 0.0000 -4194.4449 -4199.1994 329585.6008 -4194.4449 -4199.1994 PRESSURE: 3580 -4345.53 -92.0028 -60.537 -92.0028 -4332.09 -4.45447 -60.537 -4.45447 -3905.31 GPRESSURE: 3580 -4349.67 -93.335 -64.7818 -91.9786 -4338.21 -3.08959 -60.3847 -5.15791 -3910.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3580 2607.4111 3629.3053 5542.1426 9.5495 -91330.2019 2509.5098 0.0000 0.0000 0.0000 -77032.2836 0.0000 -77032.2836 -77032.2836 0.0000 -4194.3080 -4199.3250 329585.6008 -4194.3080 -4199.3250 PRESSURE: 3581 -4348.93 -94.5485 -58.9811 -94.5485 -4331.66 -3.80197 -58.9811 -3.80197 -3902.92 GPRESSURE: 3581 -4352.45 -95.0563 -63.3418 -94.0045 -4338.4 -0.791753 -59.0264 -3.71114 -3907.8 ENERGY: 3581 2608.0206 3630.2980 5542.0219 9.5350 -91332.2086 2510.3871 0.0000 0.0000 0.0000 -77031.9460 0.0000 -77031.9460 -77031.9460 0.0000 -4194.5037 -4199.5465 329585.6008 -4194.5037 -4199.5465 LINE MINIMIZER BRACKET: DX 0.000428651 0.000857302 DU -0.471245 0.337646 DUDX -1522.92 -595.486 1261.66 PRESSURE: 3582 -4346.5 -92.7704 -60.092 -92.7704 -4331.93 -4.24497 -60.092 -4.24497 -3904.55 GPRESSURE: 3582 -4350.53 -93.857 -64.3765 -92.5947 -4338.3 -2.38274 -60.0029 -4.70952 -3909.43 ENERGY: 3582 2607.4810 3629.5622 5542.1042 9.5422 -91330.8383 2509.7661 0.0000 0.0000 0.0000 -77032.3826 0.0000 -77032.3826 -77032.3826 0.0000 -4194.3256 -4199.4209 329585.6008 -4194.3256 -4199.4209 LINE MINIMIZER BRACKET: DX 0.000258008 0.000599294 DU -0.0989397 0.436585 DUDX -595.486 -36.9894 1261.66 PRESSURE: 3583 -4346.75 -92.9548 -59.9831 -92.9548 -4331.89 -4.20834 -59.9831 -4.20834 -3904.37 GPRESSURE: 3583 -4350.74 -93.9858 -64.2762 -92.741 -4338.31 -2.23018 -59.9084 -4.61694 -3909.27 ENERGY: 3583 2607.5112 3629.6271 5542.0955 9.5409 -91330.9828 2509.8266 0.0000 0.0000 0.0000 -77032.3816 0.0000 -77032.3816 -77032.3816 0.0000 -4194.3357 -4199.4402 329585.6008 -4194.3357 -4199.4402 LINE MINIMIZER BRACKET: DX 0.000258008 5.99294e-05 DU -0.0989397 0.000960781 DUDX -595.486 -36.9894 92.7677 PRESSURE: 3584 -4346.59 -92.8279 -60.0498 -92.8279 -4331.92 -4.23234 -60.0498 -4.23234 -3904.48 GPRESSURE: 3584 -4350.61 -93.895 -64.3371 -92.6386 -4338.31 -2.32976 -59.9655 -4.6779 -3909.37 ENERGY: 3584 2607.4909 3629.5846 5542.1012 9.5417 -91330.8905 2509.7871 0.0000 0.0000 0.0000 -77032.3849 0.0000 -77032.3849 -77032.3849 0.0000 -4194.3308 -4199.4296 329585.6008 -4194.3308 -4199.4296 LINE MINIMIZER BRACKET: DX 2.09044e-05 3.9025e-05 DU -0.00235909 0.00331987 DUDX -36.9894 8.27043 92.7677 PRESSURE: 3585 -4346.59 -92.8216 -60.0534 -92.8216 -4331.92 -4.23318 -60.0534 -4.23318 -3904.49 GPRESSURE: 3585 -4350.6 -93.8909 -64.3406 -92.6335 -4338.31 -2.33452 -59.9687 -4.68075 -3909.38 ENERGY: 3585 2607.4899 3629.5824 5542.1015 9.5418 -91330.8856 2509.7850 0.0000 0.0000 0.0000 -77032.3851 0.0000 -77032.3851 -77032.3851 0.0000 -4194.3307 -4199.4292 329585.6008 -4194.3307 -4199.4292 LINE MINIMIZER BRACKET: DX 1.88139e-05 2.09044e-06 DU -0.00253068 0.000171597 DUDX -36.9894 3.7412 8.27043 PRESSURE: 3586 -4346.58 -92.8158 -60.0563 -92.8158 -4331.92 -4.23665 -60.0563 -4.23665 -3904.49 GPRESSURE: 3586 -4350.6 -93.8868 -64.3433 -92.629 -4338.31 -2.34155 -59.9711 -4.68615 -3909.38 ENERGY: 3586 2607.4890 3629.5804 5542.1017 9.5418 -91330.8811 2509.7831 0.0000 0.0000 0.0000 -77032.3851 0.0000 -77032.3851 -77032.3851 0.0000 -4194.3305 -4199.4286 329585.6008 -4194.3305 -4199.4286 LINE MINIMIZER BRACKET: DX 1.88139e-06 2.09044e-06 DU -3.10103e-05 0.000171597 DUDX -0.33505 3.7412 8.27043 LINE MINIMIZER REDUCING GRADIENT FROM 2669.53 TO 2.66953 PRESSURE: 3587 -4347.64 -93.0987 -59.8391 -93.0987 -4338.36 -3.45625 -59.8391 -3.45625 -3910.11 GPRESSURE: 3587 -4346.36 -94.0194 -63.3872 -92.9433 -4340.59 -1.01653 -59.6952 -3.52132 -3911.54 ENERGY: 3587 2609.1236 3630.1431 5542.0508 9.5297 -91334.2292 2510.2277 0.0000 0.0000 0.0000 -77033.1542 0.0000 -77033.1542 -77033.1542 0.0000 -4198.7035 -4199.4960 329585.6008 -4198.7035 -4199.4960 PRESSURE: 3588 -4348.93 -93.3843 -59.672 -93.3843 -4345.15 -2.70851 -59.672 -2.70851 -3916.08 GPRESSURE: 3588 -4342.18 -94.1495 -62.4744 -93.2529 -4343.05 0.278289 -59.4619 -2.39401 -3913.86 ENERGY: 3588 2611.0693 3630.8017 5542.0057 9.5270 -91337.6693 2510.6905 0.0000 0.0000 0.0000 -77033.5751 0.0000 -77033.5751 -77033.5751 0.0000 -4203.3871 -4199.6978 329585.6008 -4203.3871 -4199.6978 PRESSURE: 3589 -4352.34 -93.9878 -59.3692 -93.9878 -4359.18 -1.22376 -59.3692 -1.22376 -3928.5 GPRESSURE: 3589 -4334.11 -94.418 -60.6541 -93.8786 -4347.91 2.8528 -59.0021 -0.155947 -3918.48 ENERGY: 3589 2615.8952 3632.4065 5541.9330 9.5495 -91344.5315 2511.6714 0.0000 0.0000 0.0000 -77033.0759 0.0000 -77033.0759 -77033.0759 0.0000 -4213.3394 -4200.1667 329585.6008 -4213.3394 -4200.1667 LINE MINIMIZER BRACKET: DX 0.000397343 0.000794686 DU -0.420884 0.499235 DUDX -1566.5 -462.314 1750.51 PRESSURE: 3590 -4349.55 -93.4876 -59.5996 -93.4876 -4348.09 -2.38496 -59.5996 -2.38496 -3918.61 GPRESSURE: 3590 -4340.42 -94.1845 -62.0817 -93.3631 -4344.1 0.832234 -59.3587 -1.91017 -3914.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3590 2611.9881 3631.1099 5541.9883 9.5286 -91339.1136 2510.8923 0.0000 0.0000 0.0000 -77033.6065 0.0000 -77033.6065 -77033.6065 0.0000 -4205.4172 -4199.7749 329585.6008 -4205.4172 -4199.7749 LINE MINIMIZER BRACKET: DX 0.000168448 0.000626239 DU -0.0313607 0.530596 DUDX -462.314 6.23257 1750.51 PRESSURE: 3591 -4349.5 -93.4735 -59.6066 -93.4735 -4347.79 -2.42612 -59.6066 -2.42612 -3918.37 GPRESSURE: 3591 -4340.61 -94.1774 -62.1211 -93.3485 -4344 0.76799 -59.3688 -1.96717 -3914.72 ENERGY: 3591 2611.8937 3631.0783 5541.9900 9.5284 -91338.9759 2510.8719 0.0000 0.0000 0.0000 -77033.6136 0.0000 -77033.6136 -77033.6136 0.0000 -4205.2204 -4199.7749 329585.6008 -4205.2204 -4199.7749 LINE MINIMIZER BRACKET: DX 0.000151603 1.68448e-05 DU -0.0384713 0.00711058 DUDX -462.314 -40.6524 6.23257 PRESSURE: 3592 -4349.5 -93.4736 -59.6061 -93.4736 -4347.83 -2.42245 -59.6061 -2.42245 -3918.4 GPRESSURE: 3592 -4340.59 -94.1767 -62.1173 -93.3487 -4344.01 0.773666 -59.368 -1.96191 -3914.73 ENERGY: 3592 2611.9032 3631.0814 5541.9898 9.5284 -91338.9915 2510.8740 0.0000 0.0000 0.0000 -77033.6147 0.0000 -77033.6147 -77033.6147 0.0000 -4205.2423 -4199.7771 329585.6008 -4205.2423 -4199.7771 LINE MINIMIZER BRACKET: DX 1.68448e-06 1.51603e-05 DU -0.00114276 0.00825334 DUDX -40.6524 -35.9667 6.23257 PRESSURE: 3593 -4349.51 -93.4742 -59.6048 -93.4742 -4347.85 -2.41878 -59.6048 -2.41878 -3918.42 GPRESSURE: 3593 -4340.57 -94.1767 -62.1131 -93.3494 -4344.02 0.779447 -59.3664 -1.95682 -3914.74 ENERGY: 3593 2611.9116 3631.0843 5541.9897 9.5284 -91339.0040 2510.8758 0.0000 0.0000 0.0000 -77033.6143 0.0000 -77033.6143 -77033.6143 0.0000 -4205.2601 -4199.7772 329585.6008 -4205.2601 -4199.7772 LINE MINIMIZER BRACKET: DX 1.68448e-06 1.51603e-06 DU -0.00114276 0.000448071 DUDX -40.6524 -35.9667 -31.7471 PRESSURE: 3594 -4349.5 -93.4736 -59.6061 -93.4736 -4347.83 -2.42245 -59.6061 -2.42245 -3918.4 GPRESSURE: 3594 -4340.59 -94.1767 -62.1173 -93.3487 -4344.01 0.773673 -59.368 -1.96191 -3914.73 ENERGY: 3594 2611.9032 3631.0814 5541.9898 9.5284 -91338.9915 2510.8740 0.0000 0.0000 0.0000 -77033.6147 0.0000 -77033.6147 -77033.6147 0.0000 -4205.2423 -4199.7771 329585.6008 -4205.2423 -4199.7771 LINE MINIMIZER REDUCING GRADIENT FROM 2671.72 TO 2.67172 PRESSURE: 3595 -4351.56 -91.7635 -58.259 -91.7635 -4349.26 -1.88982 -58.259 -1.88982 -3918.91 GPRESSURE: 3595 -4341.13 -92.9371 -59.9077 -92.2719 -4344.32 1.11177 -58.2655 -1.86762 -3914.39 ENERGY: 3595 2612.7340 3631.0468 5541.9616 9.5364 -91340.9444 2511.1879 0.0000 0.0000 0.0000 -77034.4777 0.0000 -77034.4777 -77034.4777 0.0000 -4206.5776 -4199.9463 329585.6008 -4206.5776 -4199.9463 PRESSURE: 3596 -4353.81 -90.0909 -56.881 -90.0909 -4350.97 -1.38019 -56.881 -1.38019 -3919.66 GPRESSURE: 3596 -4341.67 -91.7294 -57.6577 -91.2292 -4344.74 1.42995 -57.1267 -1.79797 -3914.09 ENERGY: 3596 2613.8290 3631.0996 5541.9396 9.5529 -91342.9290 2511.5205 0.0000 0.0000 0.0000 -77034.9873 0.0000 -77034.9873 -77034.9873 0.0000 -4208.1433 -4200.1673 329585.6008 -4208.1433 -4200.1673 PRESSURE: 3597 -4358.87 -86.6992 -54.2258 -86.6992 -4354.96 -0.353207 -54.2258 -0.353207 -3921.71 GPRESSURE: 3597 -4342.84 -89.2525 -53.231 -89.0831 -4345.64 2.06935 -54.9225 -1.64937 -3913.52 ENERGY: 3597 2616.8122 3631.4677 5541.9146 9.6109 -91346.8923 2512.2422 0.0000 0.0000 0.0000 -77034.8448 0.0000 -77034.8448 -77034.8448 0.0000 -4211.8464 -4200.6670 329585.6008 -4211.8464 -4200.6670 LINE MINIMIZER BRACKET: DX 0.000393754 0.000787509 DU -0.509625 0.142542 DUDX -1697.85 -723.484 1226.7 PRESSURE: 3598 -4355.73 -88.759 -55.8075 -88.759 -4352.42 -0.98249 -55.8075 -0.98249 -3920.37 GPRESSURE: 3598 -4342.11 -90.7653 -55.8803 -90.3983 -4345.04 1.67478 -56.2359 -1.75167 -3913.84 ENERGY: 3598 2614.8952 3631.2049 5541.9266 9.5720 -91344.4916 2511.8000 0.0000 0.0000 0.0000 -77035.0929 0.0000 -77035.0929 -77035.0929 0.0000 -4209.5056 -4200.3306 329585.6008 -4209.5056 -4200.3306 LINE MINIMIZER BRACKET: DX 0.000314957 0.000472552 DU -0.10556 0.248102 DUDX -723.484 56.1121 1226.7 PRESSURE: 3599 -4355.55 -88.8863 -55.9133 -88.8863 -4352.27 -1.02359 -55.9133 -1.02359 -3920.31 GPRESSURE: 3599 -4342.09 -90.8558 -56.0573 -90.4766 -4345.01 1.64815 -56.3223 -1.75737 -3913.88 ENERGY: 3599 2614.7810 3631.1918 5541.9277 9.5699 -91344.3473 2511.7715 0.0000 0.0000 0.0000 -77035.1053 0.0000 -77035.1053 -77035.1053 0.0000 -4209.3778 -4200.3277 329585.6008 -4209.3778 -4200.3277 LINE MINIMIZER BRACKET: DX 0.000283462 3.14957e-05 DU -0.118027 0.0124669 DUDX -723.484 -21.8411 56.1121 PRESSURE: 3600 -4355.57 -88.8735 -55.8991 -88.8735 -4352.29 -1.01621 -55.8991 -1.01621 -3920.32 GPRESSURE: 3600 -4342.09 -90.8465 -56.0354 -90.4688 -4345.01 1.65426 -56.3102 -1.75337 -3913.88 TIMING: 3600 CPU: 35.7613, 0.00960412/step Wall: 35.7613, 0.0096041/step, 0.00106712 hours remaining, 3640.230469 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 2614.7924 3631.1931 5541.9276 9.5701 -91344.3622 2511.7744 0.0000 0.0000 0.0000 -77035.1047 0.0000 -77035.1047 -77035.1047 0.0000 -4209.3911 -4200.3287 329585.6008 -4209.3911 -4200.3287 LINE MINIMIZER BRACKET: DX 0.000283462 3.14957e-06 DU -0.118027 0.000668344 DUDX -723.484 -21.8411 -14.0607 PRESSURE: 3601 -4355.55 -88.8863 -55.9133 -88.8863 -4352.27 -1.02358 -55.9133 -1.02358 -3920.31 GPRESSURE: 3601 -4342.09 -90.8558 -56.0573 -90.4766 -4345.01 1.64815 -56.3223 -1.75737 -3913.88 ENERGY: 3601 2614.7810 3631.1918 5541.9277 9.5699 -91344.3473 2511.7715 0.0000 0.0000 0.0000 -77035.1053 0.0000 -77035.1053 -77035.1053 0.0000 -4209.3778 -4200.3277 329585.6008 -4209.3778 -4200.3277 LINE MINIMIZER REDUCING GRADIENT FROM 2617.8 TO 2.6178 PRESSURE: 3602 -4350.96 -88.9954 -55.765 -88.9954 -4346.74 -0.998959 -55.765 -0.998959 -3913.65 GPRESSURE: 3602 -4343.68 -90.7543 -55.3168 -90.6468 -4344.13 1.40862 -56.3328 -2.10523 -3910.9 ENERGY: 3602 2613.0590 3630.4108 5541.9008 9.5917 -91342.9670 2512.0217 0.0000 0.0000 0.0000 -77035.9831 0.0000 -77035.9831 -77035.9831 0.0000 -4203.7836 -4199.5702 329585.6008 -4203.7836 -4199.5702 PRESSURE: 3603 -4346.56 -89.1682 -55.5611 -89.1682 -4341.37 -0.988817 -55.5611 -0.988817 -3907.22 GPRESSURE: 3603 -4345.28 -90.7113 -54.514 -90.8777 -4343.24 1.15233 -56.2789 -2.47113 -3907.98 ENERGY: 3603 2611.5495 3629.7154 5541.8789 9.6191 -91341.5945 2512.2897 0.0000 0.0000 0.0000 -77036.5418 0.0000 -77036.5418 -77036.5418 0.0000 -4198.3805 -4198.8337 329585.6008 -4198.3805 -4198.8337 PRESSURE: 3604 -4338.21 -89.4969 -55.0858 -89.4969 -4330.94 -0.878631 -55.0858 -0.878631 -3894.7 GPRESSURE: 3604 -4348.44 -90.5959 -52.8254 -91.3152 -4341.31 0.721653 -56.0899 -3.12621 -3901.96 ENERGY: 3604 2609.1679 3628.5818 5541.8499 9.6913 -91338.7053 2512.8798 0.0000 0.0000 0.0000 -77036.5345 0.0000 -77036.5345 -77036.5345 0.0000 -4187.9508 -4197.2337 329585.6008 -4187.9508 -4197.2337 LINE MINIMIZER BRACKET: DX 0.000389238 0.000778476 DU -0.558718 0.00727893 DUDX -1782.02 -946.1 725.988 PRESSURE: 3605 -4342.38 -89.3272 -55.3244 -89.3272 -4336.13 -0.929826 -55.3244 -0.929826 -3900.93 GPRESSURE: 3605 -4346.88 -90.6526 -53.6807 -91.0935 -4342.29 0.945219 -56.1878 -2.78692 -3905 ENERGY: 3605 2610.2642 3629.1113 5541.8621 9.6520 -91340.1822 2512.5728 0.0000 0.0000 0.0000 -77036.7198 0.0000 -77036.7198 -77036.7198 0.0000 -4193.1471 -4198.0563 329585.6008 -4193.1471 -4198.0563 LINE MINIMIZER BRACKET: DX 0.000385429 0.000393047 DU -0.177996 0.185275 DUDX -946.1 -118.397 725.988 PRESSURE: 3606 -4341.94 -89.3455 -55.3002 -89.3455 -4335.6 -0.930953 -55.3002 -0.930953 -3900.29 GPRESSURE: 3606 -4347.03 -90.6481 -53.5941 -91.1178 -4342.19 0.916142 -56.1787 -2.8279 -3904.69 ENERGY: 3606 2610.1444 3629.0542 5541.8606 9.6557 -91340.0302 2512.6028 0.0000 0.0000 0.0000 -77036.7126 0.0000 -77036.7126 -77036.7126 0.0000 -4192.6128 -4197.9683 329585.6008 -4192.6128 -4197.9683 LINE MINIMIZER BRACKET: DX 0.000385429 3.94517e-05 DU -0.177996 0.0072549 DUDX -946.1 -118.397 -33.6663 PRESSURE: 3607 -4342.38 -89.3272 -55.3244 -89.3272 -4336.13 -0.929824 -55.3244 -0.929824 -3900.93 GPRESSURE: 3607 -4346.88 -90.6526 -53.6807 -91.0935 -4342.29 0.945217 -56.1878 -2.78691 -3905 ENERGY: 3607 2610.2642 3629.1113 5541.8621 9.6520 -91340.1822 2512.5728 0.0000 0.0000 0.0000 -77036.7198 0.0000 -77036.7198 -77036.7198 0.0000 -4193.1471 -4198.0563 329585.6008 -4193.1471 -4198.0563 LINE MINIMIZER REDUCING GRADIENT FROM 2571.43 TO 2.57143 PRESSURE: 3608 -4337.74 -90.3627 -55.8679 -90.3627 -4334.93 -0.958124 -55.8679 -0.958124 -3900.7 GPRESSURE: 3608 -4344.93 -90.6306 -53.5476 -91.5389 -4342.17 0.826988 -56.537 -2.78895 -3906.2 ENERGY: 3608 2609.2616 3628.7897 5541.8233 9.6514 -91339.8370 2512.8280 0.0000 0.0000 0.0000 -77037.4829 0.0000 -77037.4829 -77037.4829 0.0000 -4191.1240 -4197.7681 329585.6008 -4191.1240 -4197.7681 PRESSURE: 3609 -4333.31 -91.3953 -56.4741 -91.3953 -4333.9 -0.997576 -56.4741 -0.997576 -3900.67 GPRESSURE: 3609 -4343.02 -90.6022 -53.47 -91.9798 -4342.07 0.695357 -56.9401 -2.79987 -3907.44 ENERGY: 3609 2608.5418 3628.5514 5541.7893 9.6559 -91339.5006 2513.0999 0.0000 0.0000 0.0000 -77037.8623 0.0000 -77037.8623 -77037.8623 0.0000 -4189.2927 -4197.5110 329585.6008 -4189.2927 -4197.5110 PRESSURE: 3610 -4325.07 -93.47 -57.6164 -93.47 -4332.55 -1.02884 -57.6164 -1.02884 -3901.37 GPRESSURE: 3610 -4339.35 -90.5513 -53.2262 -92.8658 -4342.11 0.480645 -57.6582 -2.7795 -3910.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3610 2607.9508 3628.3251 5541.7355 9.6802 -91338.9632 2513.6943 0.0000 0.0000 0.0000 -77037.5774 0.0000 -77037.5774 -77037.5774 0.0000 -4186.3327 -4197.2111 329585.6008 -4186.3327 -4197.2111 LINE MINIMIZER BRACKET: DX 0.000391691 0.000783381 DU -0.379358 0.284871 DUDX -1574.56 -577.011 1419.98 PRESSURE: 3611 -4330.7 -92.0378 -56.8297 -92.0378 -4333.38 -1.02719 -56.8297 -1.02719 -3900.82 GPRESSURE: 3611 -4341.88 -90.5936 -53.4046 -92.2609 -4342.05 0.610063 -57.1669 -2.81135 -3908.28 ENERGY: 3611 2608.2402 3628.4465 5541.7708 9.6612 -91339.3286 2513.2750 0.0000 0.0000 0.0000 -77037.9349 0.0000 -77037.9349 -77037.9349 0.0000 -4188.2993 -4197.4024 329585.6008 -4188.2993 -4197.4024 LINE MINIMIZER BRACKET: DX 0.000240269 0.000543113 DU -0.0726136 0.357485 DUDX -577.011 35.2319 1419.98 PRESSURE: 3612 -4330.93 -91.984 -56.7919 -91.984 -4333.42 -1.02347 -56.7919 -1.02347 -3900.79 GPRESSURE: 3612 -4341.97 -90.6054 -53.4092 -92.2434 -4342.04 0.618593 -57.1425 -2.8098 -3908.18 ENERGY: 3612 2608.2655 3628.4556 5541.7726 9.6605 -91339.3329 2513.2572 0.0000 0.0000 0.0000 -77037.9214 0.0000 -77037.9214 -77037.9214 0.0000 -4188.3804 -4197.3977 329585.6008 -4188.3804 -4197.3977 LINE MINIMIZER BRACKET: DX 2.40269e-05 0.000543113 DU -0.0134787 0.357485 DUDX -26.0304 35.2319 1419.98 PRESSURE: 3613 -4330.72 -92.0351 -56.8304 -92.0351 -4333.37 -1.02166 -56.8304 -1.02166 -3900.81 GPRESSURE: 3613 -4341.89 -90.5976 -53.4094 -92.262 -4342.04 0.615932 -57.1687 -2.80591 -3908.27 ENERGY: 3613 2608.2427 3628.4474 5541.7710 9.6611 -91339.3265 2513.2733 0.0000 0.0000 0.0000 -77037.9311 0.0000 -77037.9311 -77037.9311 0.0000 -4188.3044 -4197.3989 329585.6008 -4188.3044 -4197.3989 LINE MINIMIZER BRACKET: DX 2.40269e-06 0.000543113 DU -0.00382897 0.357485 DUDX 29.1024 35.2319 1419.98 PRESSURE: 3614 -4330.7 -92.0378 -56.8297 -92.0378 -4333.38 -1.02719 -56.8297 -1.02719 -3900.82 GPRESSURE: 3614 -4341.88 -90.5936 -53.4046 -92.2609 -4342.05 0.61007 -57.1669 -2.81135 -3908.28 ENERGY: 3614 2608.2402 3628.4465 5541.7708 9.6612 -91339.3286 2513.2750 0.0000 0.0000 0.0000 -77037.9349 0.0000 -77037.9349 -77037.9349 0.0000 -4188.2993 -4197.4024 329585.6008 -4188.2993 -4197.4024 LINE MINIMIZER REDUCING GRADIENT FROM 2454.58 TO 2.45458 PRESSURE: 3615 -4337.38 -90.298 -55.9794 -90.298 -4339.12 -0.993714 -55.9794 -0.993714 -3904.32 GPRESSURE: 3615 -4344.36 -88.6054 -52.3218 -90.5798 -4343.38 0.559717 -56.2188 -2.82544 -3907.99 ENERGY: 3615 2609.4925 3628.6503 5541.7104 9.6309 -91341.6762 2513.5050 0.0000 0.0000 0.0000 -77038.6871 0.0000 -77038.6871 -77038.6871 0.0000 -4193.6076 -4198.5768 329585.6008 -4193.6076 -4198.5768 PRESSURE: 3616 -4344.34 -88.6329 -55.1288 -88.6329 -4345.03 -0.932177 -55.1288 -0.932177 -3908 GPRESSURE: 3616 -4346.95 -86.6845 -51.2325 -88.9688 -4344.74 0.540103 -55.2621 -2.80932 -3907.71 ENERGY: 3616 2611.0045 3628.9371 5541.6545 9.6069 -91344.0466 2513.7516 0.0000 0.0000 0.0000 -77039.0920 0.0000 -77039.0920 -77039.0920 0.0000 -4199.1213 -4199.7995 329585.6008 -4199.1213 -4199.7995 PRESSURE: 3617 -4358.78 -85.2096 -53.5078 -85.2096 -4357.35 -0.82738 -53.5078 -0.82738 -3916.03 GPRESSURE: 3617 -4352.18 -82.735 -49.1233 -85.6394 -4347.49 0.476606 -53.4141 -2.80326 -3907.37 ENERGY: 3617 2614.8083 3629.7600 5541.5562 9.5779 -91348.8169 2514.2949 0.0000 0.0000 0.0000 -77038.8195 0.0000 -77038.8195 -77038.8195 0.0000 -4210.7193 -4202.3487 329585.6008 -4210.7193 -4202.3487 LINE MINIMIZER BRACKET: DX 0.000381851 0.000763702 DU -0.404852 0.272468 DUDX -1492.94 -530.362 1396.93 PRESSURE: 3618 -4348.57 -87.6225 -54.6694 -87.6225 -4348.65 -0.89111 -54.6694 -0.89111 -3910.32 GPRESSURE: 3618 -4348.49 -85.5178 -50.6307 -87.9873 -4345.58 0.533365 -54.7392 -2.79769 -3907.6 ENERGY: 3618 2612.0326 3629.1483 5541.6232 9.5956 -91345.4751 2513.9070 0.0000 0.0000 0.0000 -77039.1685 0.0000 -77039.1685 -77039.1685 0.0000 -4202.5163 -4200.5566 329585.6008 -4202.5163 -4200.5566 LINE MINIMIZER BRACKET: DX 0.000228285 0.000535417 DU -0.076509 0.348977 DUDX -530.362 45.3785 1396.93 PRESSURE: 3619 -4348.16 -87.722 -54.7117 -87.722 -4348.3 -0.894683 -54.7117 -0.894683 -3910.12 GPRESSURE: 3619 -4348.35 -85.6327 -50.6882 -88.0846 -4345.5 0.534289 -54.7878 -2.79857 -3907.64 ENERGY: 3619 2611.9256 3629.1258 5541.6263 9.5967 -91345.3462 2513.8911 0.0000 0.0000 0.0000 -77039.1807 0.0000 -77039.1807 -77039.1807 0.0000 -4202.1903 -4200.4973 329585.6008 -4202.1903 -4200.4973 LINE MINIMIZER BRACKET: DX 0.000205456 2.28285e-05 DU -0.0887427 0.0122337 DUDX -530.362 -12.1916 45.3785 PRESSURE: 3620 -4348.2 -87.7146 -54.709 -87.7146 -4348.33 -0.894965 -54.709 -0.894965 -3910.13 GPRESSURE: 3620 -4348.36 -85.6236 -50.6838 -88.0775 -4345.5 0.533639 -54.7846 -2.79907 -3907.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3620 2611.9362 3629.1280 5541.6260 9.5966 -91345.3568 2513.8927 0.0000 0.0000 0.0000 -77039.1772 0.0000 -77039.1772 -77039.1772 0.0000 -4202.2201 -4200.5005 329585.6008 -4202.2201 -4200.5005 LINE MINIMIZER BRACKET: DX 0.000205456 2.28285e-06 DU -0.0887427 0.00350146 DUDX -530.362 -12.1916 -6.42002 PRESSURE: 3621 -4348.16 -87.722 -54.7117 -87.722 -4348.3 -0.894683 -54.7117 -0.894683 -3910.12 GPRESSURE: 3621 -4348.35 -85.6327 -50.6882 -88.0846 -4345.5 0.534291 -54.7878 -2.79857 -3907.64 ENERGY: 3621 2611.9256 3629.1258 5541.6263 9.5967 -91345.3462 2513.8911 0.0000 0.0000 0.0000 -77039.1807 0.0000 -77039.1807 -77039.1807 0.0000 -4202.1903 -4200.4973 329585.6008 -4202.1903 -4200.4973 LINE MINIMIZER REDUCING GRADIENT FROM 2517.84 TO 2.51784 PRESSURE: 3622 -4353.23 -87.4849 -54.7678 -87.4849 -4352.31 -0.550634 -54.7678 -0.550634 -3911.79 GPRESSURE: 3622 -4349.07 -86.0381 -51.1255 -88.407 -4345.97 0.659828 -55.1145 -2.21541 -3904.81 ENERGY: 3622 2612.9925 3629.1637 5541.5706 9.5670 -91347.3759 2514.1153 0.0000 0.0000 0.0000 -77039.9667 0.0000 -77039.9667 -77039.9667 0.0000 -4205.7751 -4199.9509 329585.6008 -4205.7751 -4199.9509 PRESSURE: 3623 -4358.46 -87.1748 -54.8133 -87.1748 -4356.39 -0.215626 -54.8133 -0.215626 -3913.67 GPRESSURE: 3623 -4349.81 -86.3638 -51.539 -88.6582 -4346.35 0.780668 -55.4263 -1.64332 -3902.01 ENERGY: 3623 2614.2797 3629.2786 5541.5190 9.5424 -91349.3817 2514.3561 0.0000 0.0000 0.0000 -77040.4058 0.0000 -77040.4058 -77040.4058 0.0000 -4209.5052 -4199.3876 329585.6008 -4209.5052 -4199.3876 PRESSURE: 3624 -4369.45 -86.6888 -54.9455 -86.6888 -4365.28 0.553808 -54.9455 0.553808 -3917.98 GPRESSURE: 3624 -4351.28 -87.1342 -52.3861 -89.2853 -4347.36 1.11893 -56.0611 -0.408137 -3896.48 ENERGY: 3624 2617.5153 3629.7392 5541.4281 9.5089 -91353.4640 2514.8881 0.0000 0.0000 0.0000 -77040.3845 0.0000 -77040.3845 -77040.3845 0.0000 -4217.5683 -4198.3747 329585.6008 -4217.5683 -4198.3747 LINE MINIMIZER BRACKET: DX 0.000374366 0.000748731 DU -0.439108 0.0213044 DUDX -1664.21 -809.957 901.282 PRESSURE: 3625 -4363.7 -86.9331 -54.8642 -86.9331 -4360.55 0.164492 -54.8642 0.164492 -3915.64 GPRESSURE: 3625 -4350.53 -86.7293 -51.9384 -88.9555 -4346.79 0.951682 -55.7232 -1.03576 -3899.31 ENERGY: 3625 2615.7324 3629.4627 5541.4730 9.5236 -91351.3399 2514.6046 0.0000 0.0000 0.0000 -77040.5435 0.0000 -77040.5435 -77040.5435 0.0000 -4213.2973 -4198.8759 329585.6008 -4213.2973 -4198.8759 LINE MINIMIZER BRACKET: DX 0.000361661 0.000387071 DU -0.137662 0.158966 DUDX -809.957 16.1674 901.282 PRESSURE: 3626 -4363.17 -86.9575 -54.8549 -86.9575 -4360.15 0.137952 -54.8549 0.137952 -3915.46 GPRESSURE: 3626 -4350.46 -86.6933 -51.8939 -88.9242 -4346.77 0.94568 -55.6902 -1.08476 -3899.6 ENERGY: 3626 2615.5779 3629.4410 5541.4775 9.5253 -91351.1583 2514.5791 0.0000 0.0000 0.0000 -77040.5575 0.0000 -77040.5575 -77040.5575 0.0000 -4212.9274 -4198.9431 329585.6008 -4212.9274 -4198.9431 LINE MINIMIZER BRACKET: DX 0.000325494 3.61661e-05 DU -0.15166 0.0139977 DUDX -809.957 -66.4533 16.1674 PRESSURE: 3627 -4363.22 -86.954 -54.8548 -86.954 -4360.19 0.140463 -54.8548 0.140463 -3915.48 GPRESSURE: 3627 -4350.47 -86.6958 -51.8975 -88.9263 -4346.77 0.945914 -55.6926 -1.07981 -3899.57 ENERGY: 3627 2615.5933 3629.4432 5541.4770 9.5251 -91351.1763 2514.5816 0.0000 0.0000 0.0000 -77040.5561 0.0000 -77040.5561 -77040.5561 0.0000 -4212.9642 -4198.9364 329585.6008 -4212.9642 -4198.9364 LINE MINIMIZER BRACKET: DX 0.000325494 3.61661e-06 DU -0.15166 0.00140593 DUDX -809.957 -66.4533 -58.1914 PRESSURE: 3628 -4363.17 -86.9575 -54.8549 -86.9575 -4360.15 0.137953 -54.8549 0.137953 -3915.46 GPRESSURE: 3628 -4350.46 -86.6933 -51.8939 -88.9242 -4346.77 0.945692 -55.6902 -1.08476 -3899.6 ENERGY: 3628 2615.5779 3629.4410 5541.4775 9.5253 -91351.1583 2514.5791 0.0000 0.0000 0.0000 -77040.5575 0.0000 -77040.5575 -77040.5575 0.0000 -4212.9274 -4198.9431 329585.6008 -4212.9274 -4198.9431 LINE MINIMIZER REDUCING GRADIENT FROM 2457.5 TO 2.4575 PRESSURE: 3629 -4360.24 -88.0246 -53.948 -88.0246 -4355.56 0.187566 -53.948 0.187566 -3913.67 GPRESSURE: 3629 -4350.13 -87.575 -51.425 -89.7358 -4345.44 0.666405 -54.9507 -0.421207 -3901.33 ENERGY: 3629 2614.1347 3629.0658 5541.4286 9.5204 -91350.1092 2514.6544 0.0000 0.0000 0.0000 -77041.3053 0.0000 -77041.3053 -77041.3053 0.0000 -4209.8221 -4198.9673 329585.6008 -4209.8221 -4198.9673 PRESSURE: 3630 -4357.56 -89.1855 -53.0479 -89.1855 -4351.15 0.28311 -53.0479 0.28311 -3912.06 GPRESSURE: 3630 -4349.9 -88.547 -50.9569 -90.6346 -4344.15 0.431637 -54.2131 0.289049 -3903.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3630 2612.9148 3628.7677 5541.3843 9.5205 -91349.0953 2514.7459 0.0000 0.0000 0.0000 -77041.7620 0.0000 -77041.7620 -77041.7620 0.0000 -4206.9243 -4199.0459 329585.6008 -4206.9243 -4199.0459 PRESSURE: 3631 -4352.71 -91.4338 -51.2617 -91.4338 -4342.77 0.482599 -51.2617 0.482599 -3909.44 GPRESSURE: 3631 -4349.49 -90.4141 -50.0145 -92.356 -4341.57 -0.0342671 -52.7297 1.70969 -3906.74 ENERGY: 3631 2611.1454 3628.4027 5541.3095 9.5357 -91347.0797 2514.9786 0.0000 0.0000 0.0000 -77041.7078 0.0000 -77041.7078 -77041.7078 0.0000 -4201.6409 -4199.2654 329585.6008 -4201.6409 -4199.2654 LINE MINIMIZER BRACKET: DX 0.000376217 0.000752433 DU -0.456715 0.0542186 DUDX -1599.08 -740.281 979.216 PRESSURE: 3632 -4355.23 -90.2292 -52.2207 -90.2292 -4347.23 0.373377 -52.2207 0.373377 -3910.82 GPRESSURE: 3632 -4349.67 -89.4193 -50.5194 -91.4382 -4342.95 0.220831 -53.5267 0.938032 -3904.78 ENERGY: 3632 2611.9977 3628.5632 5541.3480 9.5250 -91348.1712 2514.8437 0.0000 0.0000 0.0000 -77041.8937 0.0000 -77041.8937 -77041.8937 0.0000 -4204.4279 -4199.1319 329585.6008 -4204.4279 -4199.1319 LINE MINIMIZER BRACKET: DX 0.000342845 0.000409589 DU -0.131684 0.185903 DUDX -740.281 42.8279 979.216 PRESSURE: 3633 -4355.45 -90.1214 -52.302 -90.1214 -4347.63 0.355033 -52.302 0.355033 -3910.92 GPRESSURE: 3633 -4349.68 -89.3284 -50.5627 -91.354 -4343.07 0.232081 -53.5943 0.863691 -3904.59 ENERGY: 3633 2612.0811 3628.5808 5541.3514 9.5243 -91348.2574 2514.8333 0.0000 0.0000 0.0000 -77041.8865 0.0000 -77041.8865 -77041.8865 0.0000 -4204.6641 -4199.1151 329585.6008 -4204.6641 -4199.1151 LINE MINIMIZER BRACKET: DX 3.42845e-05 0.000409589 DU -0.00716552 0.185903 DUDX -35.4593 42.8279 979.216 PRESSURE: 3634 -4355.25 -90.2143 -52.2268 -90.2143 -4347.28 0.372667 -52.2268 0.372667 -3910.83 GPRESSURE: 3634 -4349.67 -89.406 -50.5214 -91.4256 -4342.97 0.222924 -53.5316 0.93201 -3904.76 ENERGY: 3634 2612.0060 3628.5649 5541.3483 9.5249 -91348.1820 2514.8427 0.0000 0.0000 0.0000 -77041.8952 0.0000 -77041.8952 -77041.8952 0.0000 -4204.4541 -4199.1328 329585.6008 -4204.4541 -4199.1328 LINE MINIMIZER BRACKET: DX 3.0856e-05 3.42845e-06 DU -0.00872573 0.00156021 DUDX -35.4593 35.0067 42.8279 PRESSURE: 3635 -4355.27 -90.2064 -52.2336 -90.2064 -4347.31 0.370976 -52.2336 0.370976 -3910.84 GPRESSURE: 3635 -4349.67 -89.3998 -50.525 -91.4199 -4342.98 0.224134 -53.5371 0.925249 -3904.75 ENERGY: 3635 2612.0134 3628.5665 5541.3486 9.5248 -91348.1900 2514.8417 0.0000 0.0000 0.0000 -77041.8949 0.0000 -77041.8949 -77041.8949 0.0000 -4204.4755 -4199.1315 329585.6008 -4204.4755 -4199.1315 LINE MINIMIZER BRACKET: DX 3.0856e-06 3.42845e-06 DU -0.00030249 0.00156021 DUDX 27.9557 35.0067 42.8279 PRESSURE: 3636 -4355.25 -90.2143 -52.2268 -90.2143 -4347.28 0.372668 -52.2268 0.372668 -3910.83 GPRESSURE: 3636 -4349.67 -89.406 -50.5214 -91.4256 -4342.97 0.222919 -53.5316 0.932013 -3904.76 ENERGY: 3636 2612.0060 3628.5649 5541.3483 9.5249 -91348.1820 2514.8427 0.0000 0.0000 0.0000 -77041.8952 0.0000 -77041.8952 -77041.8952 0.0000 -4204.4541 -4199.1328 329585.6008 -4204.4541 -4199.1328 LINE MINIMIZER REDUCING GRADIENT FROM 2494.97 TO 2.49497 PRESSURE: 3637 -4351.82 -89.0198 -51.4169 -89.0198 -4342.18 -0.165684 -51.4169 -0.165684 -3904.46 GPRESSURE: 3637 -4350.1 -88.0359 -50.0662 -89.9268 -4341.94 -0.453576 -52.6984 0.955844 -3904.35 ENERGY: 3637 2610.5386 3628.2812 5541.3027 9.5244 -91347.0825 2514.7956 0.0000 0.0000 0.0000 -77042.6398 0.0000 -77042.6398 -77042.6398 0.0000 -4199.4894 -4198.8002 329585.6008 -4199.4894 -4198.8002 PRESSURE: 3638 -4348.56 -87.8262 -50.6159 -87.8262 -4337.19 -0.736391 -50.6159 -0.736391 -3898.32 GPRESSURE: 3638 -4350.54 -86.6649 -49.6115 -88.4248 -4340.87 -1.1633 -51.8679 0.947932 -3904.01 ENERGY: 3638 2609.2904 3628.0732 5541.2620 9.5298 -91345.9798 2514.7652 0.0000 0.0000 0.0000 -77043.0592 0.0000 -77043.0592 -77043.0592 0.0000 -4194.6904 -4198.4744 329585.6008 -4194.6904 -4198.4744 PRESSURE: 3639 -4342.53 -85.444 -48.9907 -85.444 -4327.79 -1.84034 -48.9907 -1.84034 -3886.51 GPRESSURE: 3639 -4351.45 -83.9164 -48.6749 -85.4093 -4338.84 -2.54611 -50.1699 0.967126 -3903.33 ENERGY: 3639 2607.4513 3627.8844 5541.1947 9.5579 -91343.7841 2514.7548 0.0000 0.0000 0.0000 -77042.9410 0.0000 -77042.9410 -77042.9410 0.0000 -4185.6124 -4197.8723 329585.6008 -4185.6124 -4197.8723 LINE MINIMIZER BRACKET: DX 0.000359756 0.000719512 DU -0.419383 0.11826 DUDX -1610.92 -726.322 1043.69 PRESSURE: 3640 -4345.95 -86.8453 -49.9566 -86.8453 -4333.25 -1.1994 -49.9566 -1.1994 -3893.38 GPRESSURE: 3640 -4350.84 -85.538 -49.2356 -87.1902 -4340.01 -1.73973 -51.184 0.94289 -3903.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3640 2608.4347 3627.9597 5541.2322 9.5385 -91345.0453 2514.7528 0.0000 0.0000 0.0000 -77043.1274 0.0000 -77043.1274 -77043.1274 0.0000 -4190.8612 -4198.1768 329585.6008 -4190.8612 -4198.1768 LINE MINIMIZER BRACKET: DX 0.000293369 0.000426143 DU -0.0682066 0.186467 DUDX -726.322 -4.80665 1043.69 PRESSURE: 3641 -4345.59 -86.7012 -49.8559 -86.7012 -4332.69 -1.26538 -49.8559 -1.26538 -3892.67 GPRESSURE: 3641 -4350.9 -85.3736 -49.1769 -87.0074 -4339.89 -1.82174 -51.0785 0.943683 -3903.64 ENERGY: 3641 2608.3225 3627.9474 5541.2282 9.5400 -91344.9140 2514.7519 0.0000 0.0000 0.0000 -77043.1240 0.0000 -77043.1240 -77043.1240 0.0000 -4190.3196 -4198.1399 329585.6008 -4190.3196 -4198.1399 LINE MINIMIZER BRACKET: DX 0.000293369 4.26143e-05 DU -0.0682066 0.00345725 DUDX -726.322 -4.80665 100.061 PRESSURE: 3642 -4345.92 -86.8299 -49.9493 -86.8299 -4333.2 -1.20482 -49.9493 -1.20482 -3893.31 GPRESSURE: 3642 -4350.85 -85.5206 -49.2324 -87.1713 -4340 -1.74662 -51.176 0.944124 -3903.67 ENERGY: 3642 2608.4233 3627.9584 5541.2318 9.5386 -91345.0342 2514.7527 0.0000 0.0000 0.0000 -77043.1293 0.0000 -77043.1293 -77043.1293 0.0000 -4190.8094 -4198.1753 329585.6008 -4190.8094 -4198.1753 LINE MINIMIZER BRACKET: DX 4.26143e-06 3.83529e-05 DU -0.0018882 0.00534545 DUDX -4.80665 5.67697 100.061 PRESSURE: 3643 -4345.92 -86.8314 -49.9504 -86.8314 -4333.21 -1.2041 -49.9504 -1.2041 -3893.32 GPRESSURE: 3643 -4350.85 -85.5223 -49.233 -87.1732 -4340 -1.74571 -51.1772 0.943988 -3903.68 ENERGY: 3643 2608.4244 3627.9585 5541.2319 9.5386 -91345.0359 2514.7527 0.0000 0.0000 0.0000 -77043.1298 0.0000 -77043.1298 -77043.1298 0.0000 -4190.8153 -4198.1762 329585.6008 -4190.8153 -4198.1762 LINE MINIMIZER BRACKET: DX 3.83529e-06 4.26143e-07 DU -0.00237769 0.000489494 DUDX -4.80665 4.62772 5.67697 PRESSURE: 3644 -4345.92 -86.8327 -49.9512 -86.8327 -4333.21 -1.20349 -49.9512 -1.20349 -3893.32 GPRESSURE: 3644 -4350.85 -85.5237 -49.2335 -87.1748 -4340.01 -1.74493 -51.1781 0.943982 -3903.68 ENERGY: 3644 2608.4255 3627.9586 5541.2319 9.5386 -91345.0371 2514.7527 0.0000 0.0000 0.0000 -77043.1298 0.0000 -77043.1298 -77043.1298 0.0000 -4190.8202 -4198.1765 329585.6008 -4190.8202 -4198.1765 LINE MINIMIZER BRACKET: DX 3.83529e-07 4.26143e-07 DU -1.71698e-05 0.000489494 DUDX 3.68438 4.62772 5.67697 PRESSURE: 3645 -4345.92 -86.8314 -49.9504 -86.8314 -4333.21 -1.2041 -49.9504 -1.2041 -3893.32 GPRESSURE: 3645 -4350.85 -85.5223 -49.233 -87.1732 -4340 -1.74571 -51.1772 0.943985 -3903.68 ENERGY: 3645 2608.4244 3627.9585 5541.2319 9.5386 -91345.0360 2514.7527 0.0000 0.0000 0.0000 -77043.1298 0.0000 -77043.1298 -77043.1298 0.0000 -4190.8153 -4198.1762 329585.6008 -4190.8153 -4198.1762 LINE MINIMIZER REDUCING GRADIENT FROM 2349.78 TO 2.34978 PRESSURE: 3646 -4347.85 -87.4643 -50.3348 -87.4643 -4335.08 -1.14475 -50.3348 -1.14475 -3895.31 GPRESSURE: 3646 -4350.69 -87.1731 -49.8137 -88.4438 -4339.76 -1.7769 -51.7421 1.22127 -3903.09 ENERGY: 3646 2609.1335 3628.2932 5541.2165 9.5416 -91346.8923 2514.8679 0.0000 0.0000 0.0000 -77043.8396 0.0000 -77043.8396 -77043.8396 0.0000 -4192.7446 -4197.8439 329585.6008 -4192.7446 -4197.8439 PRESSURE: 3647 -4349.92 -88.1253 -50.7865 -88.1253 -4337.2 -1.10353 -50.7865 -1.10353 -3897.5 GPRESSURE: 3647 -4350.52 -88.8506 -50.4534 -89.7458 -4339.63 -1.82679 -52.3711 1.47358 -3902.54 ENERGY: 3647 2610.0703 3628.6982 5541.2051 9.5493 -91348.7821 2514.9976 0.0000 0.0000 0.0000 -77044.2616 0.0000 -77044.2616 -77044.2616 0.0000 -4194.8727 -4197.5627 329585.6008 -4194.8727 -4197.5627 PRESSURE: 3648 -4354.44 -89.3935 -51.6552 -89.3935 -4341.68 -1.03055 -51.6552 -1.03055 -3902.35 GPRESSURE: 3648 -4350.16 -92.1337 -51.6734 -92.2821 -4339.16 -1.93627 -53.5635 1.96076 -3901.48 ENERGY: 3648 2612.6279 3629.7186 5541.1939 9.5792 -91352.4606 2515.3010 0.0000 0.0000 0.0000 -77044.0400 0.0000 -77044.0400 -77044.0400 0.0000 -4199.4892 -4196.9315 329585.6008 -4199.4892 -4196.9315 LINE MINIMIZER BRACKET: DX 0.000367706 0.000735411 DU -0.422027 0.221616 DUDX -1487.3 -624.142 1104.1 PRESSURE: 3649 -4351.42 -88.5458 -51.085 -88.5458 -4338.68 -1.05769 -51.085 -1.05769 -3899.07 GPRESSURE: 3649 -4350.44 -89.9514 -50.8744 -90.5949 -4339.5 -1.84122 -52.7827 1.66008 -3902.18 ENERGY: 3649 2610.8308 3629.0109 5541.1996 9.5573 -91350.0488 2515.0933 0.0000 0.0000 0.0000 -77044.3570 0.0000 -77044.3570 -77044.3570 0.0000 -4196.3891 -4197.3735 329585.6008 -4196.3891 -4197.3735 LINE MINIMIZER BRACKET: DX 0.000247977 0.000487434 DU -0.0954005 0.317016 DUDX -624.142 -41.6049 1104.1 PRESSURE: 3650 -4351.72 -88.6141 -51.1416 -88.6141 -4338.96 -1.05792 -51.1416 -1.05792 -3899.38 GPRESSURE: 3650 -4350.42 -90.1522 -50.9555 -90.7476 -4339.46 -1.85448 -52.8619 1.68746 -3902.11 TIMING: 3650 CPU: 36.2403, 0.00958012/step Wall: 36.2403, 0.00958014/step, 0.000931403 hours remaining, 3640.230469 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 2610.9925 3629.0761 5541.1987 9.5591 -91350.2899 2515.1129 0.0000 0.0000 0.0000 -77044.3507 0.0000 -77044.3507 -77044.3507 0.0000 -4196.6863 -4197.3284 329585.6008 -4196.6863 -4197.3284 LINE MINIMIZER BRACKET: DX 0.000247977 4.87434e-05 DU -0.0954005 0.00633026 DUDX -624.142 -41.6049 72.961 PRESSURE: 3651 -4351.45 -88.5509 -51.0974 -88.5509 -4338.71 -1.05632 -51.0974 -1.05632 -3899.11 GPRESSURE: 3651 -4350.43 -89.9726 -50.8896 -90.6103 -4339.49 -1.84134 -52.7976 1.66533 -3902.17 ENERGY: 3651 2610.8502 3629.0187 5541.1994 9.5575 -91350.0752 2515.0957 0.0000 0.0000 0.0000 -77044.3537 0.0000 -77044.3537 -77044.3537 0.0000 -4196.4217 -4197.3646 329585.6008 -4196.4217 -4197.3646 LINE MINIMIZER BRACKET: DX 0.000247977 5.91334e-06 DU -0.0954005 0.00331074 DUDX -624.142 -41.6049 -27.6767 PRESSURE: 3652 -4351.42 -88.5458 -51.085 -88.5458 -4338.68 -1.05769 -51.085 -1.05769 -3899.07 GPRESSURE: 3652 -4350.44 -89.9513 -50.8744 -90.5949 -4339.5 -1.84121 -52.7827 1.66007 -3902.18 ENERGY: 3652 2610.8308 3629.0109 5541.1996 9.5573 -91350.0489 2515.0933 0.0000 0.0000 0.0000 -77044.3570 0.0000 -77044.3570 -77044.3570 0.0000 -4196.3891 -4197.3735 329585.6008 -4196.3891 -4197.3735 LINE MINIMIZER REDUCING GRADIENT FROM 2417.57 TO 2.41757 PRESSURE: 3653 -4356.85 -88.2691 -50.358 -88.2691 -4342.44 -0.759722 -50.358 -0.759722 -3904.84 GPRESSURE: 3653 -4351.9 -90.6403 -49.9155 -90.9461 -4339.76 -1.81419 -51.9161 1.74889 -3903.21 ENERGY: 3653 2611.9710 3629.5218 5541.1800 9.5610 -91352.4620 2515.2059 0.0000 0.0000 0.0000 -77045.0223 0.0000 -77045.0223 -77045.0223 0.0000 -4201.3754 -4198.2924 329585.6008 -4201.3754 -4198.2924 PRESSURE: 3654 -4362.48 -88.0548 -49.638 -88.0548 -4346.48 -0.462207 -49.638 -0.462207 -3910.84 GPRESSURE: 3654 -4353.43 -91.3887 -48.9608 -91.3564 -4340.17 -1.78706 -51.0443 1.83561 -3904.32 ENERGY: 3654 2613.3099 3630.1056 5541.1643 9.5695 -91354.9447 2515.3327 0.0000 0.0000 0.0000 -77045.4626 0.0000 -77045.4626 -77045.4626 0.0000 -4206.6003 -4199.3065 329585.6008 -4206.6003 -4199.3065 PRESSURE: 3655 -4374.34 -87.6064 -48.2248 -87.6064 -4354.97 0.207247 -48.2248 0.207247 -3923.31 GPRESSURE: 3655 -4356.62 -92.8497 -47.0657 -92.1456 -4340.96 -1.66168 -49.3203 2.08286 -3906.58 ENERGY: 3655 2616.5840 3631.4915 5541.1447 9.6014 -91359.9281 2515.6295 0.0000 0.0000 0.0000 -77045.4770 0.0000 -77045.4770 -77045.4770 0.0000 -4217.5415 -4201.3892 329585.6008 -4217.5415 -4201.3892 PRESSURE: 3656 -4399.97 -86.9385 -45.494 -86.9385 -4373.8 1.52343 -45.494 1.52343 -3950.12 GPRESSURE: 3656 -4363.22 -95.9345 -43.3099 -93.8943 -4342.66 -1.43469 -45.8961 2.53225 -3911.24 ENERGY: 3656 2625.5223 3635.1368 5541.1520 9.7241 -91369.8872 2516.3982 0.0000 0.0000 0.0000 -77041.9539 0.0000 -77041.9539 -77041.9539 0.0000 -4241.2956 -4205.7093 329585.6008 -4241.2956 -4205.7093 LINE MINIMIZER BRACKET: DX 0.000718686 0.00143737 DU -0.0143549 3.52314 DUDX -796.969 826.381 4083.83 PRESSURE: 3657 -4368.47 -87.8153 -48.88 -87.8153 -4350.77 -0.10067 -48.88 -0.10067 -3917.11 GPRESSURE: 3657 -4355.06 -92.1293 -47.9588 -91.7502 -4340.59 -1.70611 -50.1306 1.98222 -3905.44 ENERGY: 3657 2614.8862 3630.7785 5541.1523 9.5834 -91357.4916 2515.4774 0.0000 0.0000 0.0000 -77045.6138 0.0000 -77045.6138 -77045.6138 0.0000 -4212.1175 -4200.3617 329585.6008 -4212.1175 -4200.3617 LINE MINIMIZER BRACKET: DX 0.000367823 0.000350863 DU -0.151121 0.136766 DUDX -796.969 33.3351 826.381 PRESSURE: 3658 -4367.87 -87.8403 -48.9511 -87.8403 -4350.34 -0.145073 -48.9511 -0.145073 -3916.48 GPRESSURE: 3658 -4354.9 -92.0569 -48.0535 -91.711 -4340.55 -1.72223 -50.2171 1.95922 -3905.33 ENERGY: 3658 2614.7192 3630.7078 5541.1534 9.5818 -91357.2419 2515.4622 0.0000 0.0000 0.0000 -77045.6175 0.0000 -77045.6175 -77045.6175 0.0000 -4211.5641 -4200.2611 329585.6008 -4211.5641 -4200.2611 LINE MINIMIZER BRACKET: DX 0.000331041 3.67823e-05 DU -0.154837 0.00371606 DUDX -796.969 -49.7026 33.3351 PRESSURE: 3659 -4367.97 -87.8355 -48.9414 -87.8355 -4350.41 -0.135278 -48.9414 -0.135278 -3916.59 GPRESSURE: 3659 -4354.93 -92.0679 -48.0401 -91.7165 -4340.56 -1.7167 -50.2048 1.96538 -3905.35 ENERGY: 3659 2614.7466 3630.7194 5541.1532 9.5820 -91357.2837 2515.4647 0.0000 0.0000 0.0000 -77045.6178 0.0000 -77045.6178 -77045.6178 0.0000 -4211.6559 -4200.2786 329585.6008 -4211.6559 -4200.2786 LINE MINIMIZER BRACKET: DX 6.06436e-06 3.0718e-05 DU -0.000301212 0.00401728 DUDX -49.7026 -36.0097 33.3351 PRESSURE: 3660 -4368.03 -87.8324 -48.9341 -87.8324 -4350.45 -0.132545 -48.9341 -0.132545 -3916.65 GPRESSURE: 3660 -4354.94 -92.0736 -48.0306 -91.7193 -4340.56 -1.71643 -50.1964 1.96624 -3905.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3660 2614.7616 3630.7258 5541.1531 9.5822 -91357.3078 2515.4661 0.0000 0.0000 0.0000 -77045.6190 0.0000 -77045.6190 -77045.6190 0.0000 -4211.7077 -4200.2895 329585.6008 -4211.7077 -4200.2895 LINE MINIMIZER BRACKET: DX 3.316e-06 2.7402e-05 DU -0.00125242 0.0052697 DUDX -36.0097 -28.5238 33.3351 PRESSURE: 3661 -4368.06 -87.8309 -48.9262 -87.8309 -4350.48 -0.128706 -48.9262 -0.128706 -3916.7 GPRESSURE: 3661 -4354.95 -92.0793 -48.021 -91.7228 -4340.57 -1.71464 -50.1872 1.96853 -3905.38 ENERGY: 3661 2614.7740 3630.7310 5541.1530 9.5823 -91357.3278 2515.4672 0.0000 0.0000 0.0000 -77045.6202 0.0000 -77045.6202 -77045.6202 0.0000 -4211.7505 -4200.2985 329585.6008 -4211.7505 -4200.2985 LINE MINIMIZER BRACKET: DX 2.7402e-06 2.46618e-05 DU -0.00119114 0.00646084 DUDX -28.5238 -22.3399 33.3351 PRESSURE: 3662 -4368.11 -87.8292 -48.9232 -87.8292 -4350.51 -0.126224 -48.9232 -0.126224 -3916.75 GPRESSURE: 3662 -4354.96 -92.0842 -48.0164 -91.7253 -4340.57 -1.7141 -50.1829 1.96915 -3905.39 ENERGY: 3662 2614.7852 3630.7358 5541.1529 9.5824 -91357.3464 2515.4682 0.0000 0.0000 0.0000 -77045.6218 0.0000 -77045.6218 -77045.6218 0.0000 -4211.7897 -4200.3074 329585.6008 -4211.7897 -4200.3074 LINE MINIMIZER BRACKET: DX 2.46618e-06 2.21956e-05 DU -0.0015876 0.00804844 DUDX -22.3399 -16.7688 33.3351 PRESSURE: 3663 -4368.14 -87.8262 -48.9178 -87.8262 -4350.53 -0.122294 -48.9178 -0.122294 -3916.79 GPRESSURE: 3663 -4354.97 -92.087 -48.0095 -91.7265 -4340.57 -1.71196 -50.1767 1.97182 -3905.4 ENERGY: 3663 2614.7953 3630.7400 5541.1529 9.5825 -91357.3599 2515.4691 0.0000 0.0000 0.0000 -77045.6201 0.0000 -77045.6201 -77045.6201 0.0000 -4211.8214 -4200.3118 329585.6008 -4211.8214 -4200.3118 LINE MINIMIZER BRACKET: DX 2.46618e-06 2.21956e-06 DU -0.0015876 0.00169857 DUDX -22.3399 -16.7688 -11.7433 PRESSURE: 3664 -4368.11 -87.8292 -48.9232 -87.8292 -4350.51 -0.126224 -48.9232 -0.126224 -3916.75 GPRESSURE: 3664 -4354.96 -92.0842 -48.0164 -91.7253 -4340.57 -1.71411 -50.1829 1.96915 -3905.39 ENERGY: 3664 2614.7852 3630.7358 5541.1529 9.5824 -91357.3463 2515.4682 0.0000 0.0000 0.0000 -77045.6218 0.0000 -77045.6218 -77045.6218 0.0000 -4211.7897 -4200.3074 329585.6008 -4211.7897 -4200.3074 LINE MINIMIZER REDUCING GRADIENT FROM 2272.95 TO 2.27295 PRESSURE: 3665 -4359.85 -86.568 -49.4932 -86.568 -4343.95 0.00446137 -49.4932 0.00446137 -3905.93 GPRESSURE: 3665 -4351.82 -89.7731 -47.8532 -89.2698 -4340.36 -1.97916 -50.0028 1.62397 -3901.41 ENERGY: 3665 2612.9928 3630.4105 5541.0681 9.5682 -91355.8743 2515.2568 0.0000 0.0000 0.0000 -77046.5779 0.0000 -77046.5779 -77046.5779 0.0000 -4203.2405 -4197.8627 329585.6008 -4203.2405 -4197.8627 PRESSURE: 3666 -4352.37 -85.3621 -50.0692 -85.3621 -4338.15 0.138055 -50.0692 0.138055 -3895.93 GPRESSURE: 3666 -4348.95 -87.498 -47.6727 -86.8482 -4340.36 -2.24291 -49.8028 1.27628 -3897.71 ENERGY: 3666 2612.0588 3630.3624 5540.9998 9.5752 -91354.5619 2515.0962 0.0000 0.0000 0.0000 -77046.4694 0.0000 -77046.4694 -77046.4694 0.0000 -4195.4871 -4195.6748 329585.6008 -4195.4871 -4195.6748 LINE MINIMIZER BRACKET: DX 0.000725707 0.000725707 DU -0.956058 0.108456 DUDX -2272.95 -602.989 1066.95 PRESSURE: 3667 -4356.75 -86.0643 -49.6964 -86.0643 -4341.53 0.0679391 -49.6964 0.0679391 -3901.88 GPRESSURE: 3667 -4350.64 -88.8425 -47.7553 -88.2816 -4340.32 -2.07447 -49.8971 1.49573 -3899.95 ENERGY: 3667 2612.5155 3630.3580 5541.0388 9.5684 -91355.3413 2515.1863 0.0000 0.0000 0.0000 -77046.6742 0.0000 -77046.6742 -77046.6742 0.0000 -4200.0524 -4196.9694 329585.6008 -4200.0524 -4196.9694 LINE MINIMIZER BRACKET: DX 0.000290784 0.000434923 DU -0.0963621 0.204818 DUDX -602.989 65.9446 1066.95 PRESSURE: 3668 -4357.06 -86.1157 -49.6746 -86.1157 -4341.77 0.0576868 -49.6746 0.0576868 -3902.27 GPRESSURE: 3668 -4350.76 -88.9371 -47.7639 -88.3813 -4340.33 -2.06916 -49.9066 1.50447 -3900.08 ENERGY: 3668 2612.5571 3630.3612 5541.0416 9.5683 -91355.3935 2515.1930 0.0000 0.0000 0.0000 -77046.6724 0.0000 -77046.6724 -77046.6724 0.0000 -4200.3655 -4197.0569 329585.6008 -4200.3655 -4197.0569 LINE MINIMIZER BRACKET: DX 2.90784e-05 0.000434923 DU -0.00183617 0.204818 DUDX -0.98654 65.9446 1066.95 LINE MINIMIZER REDUCING GRADIENT FROM 2345.34 TO 2.34534 PRESSURE: 3669 -4351.31 -87.8024 -49.423 -87.8024 -4336.05 -0.736839 -49.423 -0.736839 -3898.13 GPRESSURE: 3669 -4350.99 -89.5429 -47.5345 -89.0319 -4340.06 -2.94617 -49.8916 0.563606 -3900.97 ENERGY: 3669 2610.7391 3629.8285 5540.9857 9.5470 -91353.5472 2515.0437 0.0000 0.0000 0.0000 -77047.4032 0.0000 -77047.4032 -77047.4032 0.0000 -4195.1623 -4197.3409 329585.6008 -4195.1623 -4197.3409 PRESSURE: 3670 -4345.79 -89.4995 -49.2066 -89.4995 -4330.43 -1.54517 -49.2066 -1.54517 -3894.12 GPRESSURE: 3670 -4351.33 -90.15 -47.3326 -89.6805 -4339.76 -3.8369 -49.907 -0.391685 -3901.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3670 2609.0967 3629.3585 5540.9333 9.5306 -91351.7054 2514.9069 0.0000 0.0000 0.0000 -77047.8795 0.0000 -77047.8795 -77047.8795 0.0000 -4190.1149 -4197.6432 329585.6008 -4190.1149 -4197.6432 PRESSURE: 3671 -4334.98 -92.8339 -48.776 -92.8339 -4319.59 -3.18887 -48.776 -3.18887 -3886.48 GPRESSURE: 3671 -4351.81 -91.2856 -46.9172 -90.9064 -4339.14 -5.64011 -49.9191 -2.32858 -3903.53 ENERGY: 3671 2606.3387 3628.6071 5540.8389 9.5125 -91347.9208 2514.6706 0.0000 0.0000 0.0000 -77047.9529 0.0000 -77047.9529 -77047.9529 0.0000 -4180.3531 -4198.1594 329585.6008 -4180.3531 -4198.1594 PRESSURE: 3672 -4315.17 -99.6628 -47.9304 -99.6628 -4299.81 -6.37205 -47.9304 -6.37205 -3873.24 GPRESSURE: 3672 -4352.89 -93.6373 -46.0511 -93.4422 -4338.1 -9.12645 -49.879 -6.09996 -3907.28 ENERGY: 3672 2602.9306 3627.8580 5540.6925 9.5356 -91340.4402 2514.3495 0.0000 0.0000 0.0000 -77045.0740 0.0000 -77045.0740 -77045.0740 0.0000 -4162.7397 -4199.4253 329585.6008 -4162.7397 -4199.4253 LINE MINIMIZER BRACKET: DX 0.000700464 0.00140093 DU -0.0734507 2.87889 DUDX -880.291 585.689 3522.5 PRESSURE: 3673 -4339.5 -91.4281 -48.9602 -91.4281 -4324.11 -2.48627 -48.9602 -2.48627 -3889.66 GPRESSURE: 3673 -4351.61 -90.8135 -47.0957 -90.3968 -4339.4 -4.87202 -49.9194 -1.50021 -3902.81 ENERGY: 3673 2607.4226 3628.8951 5540.8772 9.5178 -91349.5297 2514.7646 0.0000 0.0000 0.0000 -77048.0524 0.0000 -77048.0524 -77048.0524 0.0000 -4184.4239 -4197.9397 329585.6008 -4184.4239 -4197.9397 LINE MINIMIZER BRACKET: DX 0.000403415 0.000297049 DU -0.17292 0.0994695 DUDX -880.291 -36.1636 585.689 PRESSURE: 3674 -4339.03 -91.5733 -48.9441 -91.5733 -4323.65 -2.5619 -48.9441 -2.5619 -3889.34 GPRESSURE: 3674 -4351.61 -90.8661 -47.0804 -90.452 -4339.37 -4.95471 -49.9213 -1.58792 -3902.88 ENERGY: 3674 2607.3085 3628.8643 5540.8733 9.5171 -91349.3627 2514.7548 0.0000 0.0000 0.0000 -77048.0447 0.0000 -77048.0447 -77048.0447 0.0000 -4184.0048 -4197.9542 329585.6008 -4184.0048 -4197.9542 LINE MINIMIZER BRACKET: DX 0.000403415 2.97049e-05 DU -0.17292 0.00770137 DUDX -880.291 -36.1636 26.0842 PRESSURE: 3675 -4339.46 -91.4407 -48.956 -91.4407 -4324.07 -2.49536 -48.956 -2.49536 -3889.63 GPRESSURE: 3675 -4351.61 -90.8167 -47.0915 -90.4003 -4339.4 -4.88172 -49.917 -1.51053 -3902.82 ENERGY: 3675 2607.4111 3628.8920 5540.8768 9.5177 -91349.5153 2514.7637 0.0000 0.0000 0.0000 -77048.0540 0.0000 -77048.0540 -77048.0540 0.0000 -4184.3846 -4197.9437 329585.6008 -4184.3846 -4197.9437 LINE MINIMIZER BRACKET: DX 2.97049e-06 2.67344e-05 DU -0.00158926 0.00929063 DUDX -36.1636 -29.9311 26.0842 PRESSURE: 3676 -4339.41 -91.4535 -48.9554 -91.4535 -4324.03 -2.4996 -48.9554 -2.4996 -3889.6 GPRESSURE: 3676 -4351.61 -90.8211 -47.091 -90.4048 -4339.4 -4.88647 -49.9182 -1.51558 -3902.83 ENERGY: 3676 2607.4008 3628.8892 5540.8765 9.5177 -91349.5016 2514.7628 0.0000 0.0000 0.0000 -77048.0547 0.0000 -77048.0547 -77048.0547 0.0000 -4184.3485 -4197.9467 329585.6008 -4184.3485 -4197.9467 LINE MINIMIZER BRACKET: DX 2.67344e-06 2.4061e-05 DU -0.000725047 0.0100157 DUDX -29.9311 -24.3344 26.0842 PRESSURE: 3677 -4339.38 -91.4634 -48.9539 -91.4634 -4323.99 -2.50701 -48.9539 -2.50701 -3889.58 GPRESSURE: 3677 -4351.62 -90.8236 -47.0896 -90.4077 -4339.39 -4.89454 -49.9181 -1.52388 -3902.84 ENERGY: 3677 2607.3915 3628.8867 5540.8761 9.5176 -91349.4883 2514.7620 0.0000 0.0000 0.0000 -77048.0543 0.0000 -77048.0543 -77048.0543 0.0000 -4184.3146 -4197.9481 329585.6008 -4184.3146 -4197.9481 LINE MINIMIZER BRACKET: DX 2.67344e-06 2.4061e-06 DU -0.000725047 0.000392419 DUDX -29.9311 -24.3344 -19.2816 PRESSURE: 3678 -4339.41 -91.4535 -48.9554 -91.4535 -4324.03 -2.4996 -48.9554 -2.4996 -3889.6 GPRESSURE: 3678 -4351.61 -90.8211 -47.091 -90.4048 -4339.4 -4.88647 -49.9182 -1.51558 -3902.83 ENERGY: 3678 2607.4008 3628.8892 5540.8765 9.5177 -91349.5016 2514.7628 0.0000 0.0000 0.0000 -77048.0547 0.0000 -77048.0547 -77048.0547 0.0000 -4184.3485 -4197.9467 329585.6008 -4184.3485 -4197.9467 LINE MINIMIZER REDUCING GRADIENT FROM 2404.91 TO 2.40491 PRESSURE: 3679 -4346.11 -92.6647 -46.9834 -92.6647 -4327.53 -2.62654 -46.9834 -2.62654 -3894.07 GPRESSURE: 3679 -4356.38 -92.0075 -45.275 -91.5292 -4338.06 -4.92178 -48.5845 -1.84341 -3902.51 ENERGY: 3679 2608.6649 3628.8664 5540.7503 9.4759 -91351.4181 2514.5230 0.0000 0.0000 0.0000 -77049.1376 0.0000 -77049.1376 -77049.1376 0.0000 -4189.2332 -4198.9818 329585.6008 -4189.2332 -4198.9818 PRESSURE: 3680 -4353.49 -93.954 -45.0004 -93.954 -4331.77 -2.79224 -45.0004 -2.79224 -3899.22 GPRESSURE: 3680 -4361.28 -93.2309 -43.4158 -92.7044 -4336.9 -4.98798 -47.2029 -2.20867 -3902.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680 2610.6556 3629.0979 5540.6382 9.4505 -91353.4124 2514.3302 0.0000 0.0000 0.0000 -77049.2400 0.0000 -77049.2400 -77049.2400 0.0000 -4194.8261 -4200.1668 329585.6008 -4194.8261 -4200.1668 PRESSURE: 3681 -4370.19 -96.6739 -41.1862 -96.6739 -4341.92 -3.03236 -41.1862 -3.03236 -3911.21 GPRESSURE: 3681 -4371.34 -95.7303 -39.7522 -95.0913 -4334.58 -5.00887 -44.4821 -2.83684 -3901.94 ENERGY: 3681 2616.8208 3630.3240 5540.4560 9.4491 -91357.3239 2514.0875 0.0000 0.0000 0.0000 -77046.1865 0.0000 -77046.1865 -77046.1865 0.0000 -4207.7718 -4202.6210 329585.6008 -4207.7718 -4202.6210 LINE MINIMIZER BRACKET: DX 0.000685914 0.00137183 DU -0.102381 3.0535 DUDX -877.451 651.868 3719.87 PRESSURE: 3682 -4350.37 -93.4253 -45.7987 -93.4253 -4329.97 -2.67123 -45.7987 -2.67123 -3897.06 GPRESSURE: 3682 -4359.25 -92.7319 -44.17 -92.2264 -4337.36 -4.9112 -47.7596 -2.00543 -3902.4 ENERGY: 3682 2609.7580 3628.9730 5540.6821 9.4588 -91352.5929 2514.4029 0.0000 0.0000 0.0000 -77049.3180 0.0000 -77049.3180 -77049.3180 0.0000 -4192.4668 -4199.6690 329585.6008 -4192.4668 -4199.6690 LINE MINIMIZER BRACKET: DX 0.000406855 0.000279059 DU -0.180366 0.0779849 DUDX -877.451 29.4599 651.868 PRESSURE: 3683 -4349.94 -93.3512 -45.9045 -93.3512 -4329.72 -2.65809 -45.9045 -2.65809 -3896.76 GPRESSURE: 3683 -4358.96 -92.6634 -44.2672 -92.1589 -4337.44 -4.90374 -47.8308 -1.98085 -3902.41 ENERGY: 3683 2609.6372 3628.9583 5540.6887 9.4603 -91352.4793 2514.4142 0.0000 0.0000 0.0000 -77049.3206 0.0000 -77049.3206 -77049.3206 0.0000 -4192.1382 -4199.6044 329585.6008 -4192.1382 -4199.6044 LINE MINIMIZER BRACKET: DX 0.00036617 4.06855e-05 DU -0.182921 0.00255426 DUDX -877.451 -61.2126 29.4599 PRESSURE: 3684 -4350.05 -93.3737 -45.88 -93.3737 -4329.79 -2.6662 -45.88 -2.6662 -3896.83 GPRESSURE: 3684 -4359.03 -92.6844 -44.2452 -92.1801 -4337.42 -4.9106 -47.8148 -1.99191 -3902.41 ENERGY: 3684 2609.6668 3628.9619 5540.6871 9.4599 -91352.5097 2514.4114 0.0000 0.0000 0.0000 -77049.3227 0.0000 -77049.3227 -77049.3227 0.0000 -4192.2219 -4199.6233 329585.6008 -4192.2219 -4199.6233 LINE MINIMIZER BRACKET: DX 1.00428e-05 3.06428e-05 DU -0.00213921 0.00469347 DUDX -61.2126 -38.8323 29.4599 PRESSURE: 3685 -4350.08 -93.3788 -45.8738 -93.3788 -4329.81 -2.66645 -45.8738 -2.66645 -3896.86 GPRESSURE: 3685 -4359.06 -92.6887 -44.2395 -92.1843 -4337.42 -4.91041 -47.8115 -1.9927 -3902.41 ENERGY: 3685 2609.6759 3628.9630 5540.6866 9.4598 -91352.5217 2514.4105 0.0000 0.0000 0.0000 -77049.3258 0.0000 -77049.3258 -77049.3258 0.0000 -4192.2508 -4199.6322 329585.6008 -4192.2508 -4199.6322 LINE MINIMIZER BRACKET: DX 3.09878e-06 2.7544e-05 DU -0.0031297 0.00782317 DUDX -38.8323 -31.9251 29.4599 PRESSURE: 3686 -4350.11 -93.3835 -45.8658 -93.3835 -4329.82 -2.66921 -45.8658 -2.66921 -3896.88 GPRESSURE: 3686 -4359.08 -92.6932 -44.232 -92.1888 -4337.41 -4.91308 -47.8056 -1.99639 -3902.41 ENERGY: 3686 2609.6841 3628.9640 5540.6861 9.4597 -91352.5280 2514.4098 0.0000 0.0000 0.0000 -77049.3243 0.0000 -77049.3243 -77049.3243 0.0000 -4192.2714 -4199.6349 329585.6008 -4192.2714 -4199.6349 LINE MINIMIZER BRACKET: DX 3.09878e-06 2.7544e-06 DU -0.0031297 0.00152966 DUDX -38.8323 -31.9251 -25.786 PRESSURE: 3687 -4350.08 -93.3788 -45.8738 -93.3788 -4329.81 -2.66645 -45.8738 -2.66645 -3896.86 GPRESSURE: 3687 -4359.06 -92.6887 -44.2395 -92.1843 -4337.42 -4.91041 -47.8115 -1.99271 -3902.41 ENERGY: 3687 2609.6759 3628.9630 5540.6866 9.4598 -91352.5217 2514.4105 0.0000 0.0000 0.0000 -77049.3258 0.0000 -77049.3258 -77049.3258 0.0000 -4192.2508 -4199.6322 329585.6008 -4192.2508 -4199.6322 LINE MINIMIZER REDUCING GRADIENT FROM 2377.86 TO 2.37786 PRESSURE: 3688 -4360.64 -92.1569 -46.6989 -92.1569 -4342.83 -0.768036 -46.6989 -0.768036 -3904.25 GPRESSURE: 3688 -4357.26 -92.3779 -45.3484 -92.0913 -4336.78 -2.36266 -48.9414 0.285641 -3898.34 ENERGY: 3688 2613.2073 3629.6755 5540.5838 9.4745 -91357.4725 2514.1327 0.0000 0.0000 0.0000 -77050.3988 0.0000 -77050.3988 -77050.3988 0.0000 -4202.5739 -4197.4610 329585.6008 -4202.5739 -4197.4610 PRESSURE: 3689 -4371.73 -90.9447 -47.5063 -90.9447 -4356.45 1.2294 -47.5063 1.2294 -3912.17 GPRESSURE: 3689 -4355.46 -92.0476 -46.4159 -91.9727 -4336.19 0.294927 -50.0285 2.67264 -3894.26 ENERGY: 3689 2617.5691 3630.6286 5540.4962 9.5119 -91362.3682 2513.8997 0.0000 0.0000 0.0000 -77050.2626 0.0000 -77050.2626 -77050.2626 0.0000 -4213.4491 -4195.3013 329585.6008 -4213.4491 -4195.3013 LINE MINIMIZER BRACKET: DX 0.000681256 0.000681256 DU -1.07293 0.136137 DUDX -2377.86 -703.233 973.414 PRESSURE: 3690 -4364.86 -91.6964 -47.0151 -91.6964 -4348.03 0.00343706 -47.0151 0.00343706 -3907.22 GPRESSURE: 3690 -4356.52 -92.2618 -45.7686 -92.0611 -4336.51 -1.33609 -49.3688 1.20938 -3896.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3690 2614.8068 3630.0180 5540.5479 9.4864 -91359.3511 2514.0366 0.0000 0.0000 0.0000 -77050.4554 0.0000 -77050.4554 -77050.4554 0.0000 -4206.7026 -4196.5790 329585.6008 -4206.7026 -4196.5790 LINE MINIMIZER BRACKET: DX 0.000265253 0.000416003 DU -0.0566798 0.192817 DUDX -703.233 -50.6022 973.414 PRESSURE: 3691 -4365.54 -91.6218 -47.0515 -91.6218 -4348.86 0.123923 -47.0515 0.123923 -3907.72 GPRESSURE: 3691 -4356.42 -92.2416 -45.8219 -92.0537 -4336.48 -1.17588 -49.4227 1.3535 -3896.47 ENERGY: 3691 2615.0691 3630.0750 5540.5425 9.4885 -91359.6566 2514.0222 0.0000 0.0000 0.0000 -77050.4594 0.0000 -77050.4594 -77050.4594 0.0000 -4207.3714 -4196.4545 329585.6008 -4207.3714 -4196.4545 LINE MINIMIZER BRACKET: DX 4.16003e-05 0.000374403 DU -0.00391122 0.196728 DUDX -50.6022 51.7533 973.414 PRESSURE: 3692 -4365.42 -91.6342 -47.046 -91.6342 -4348.71 0.0975902 -47.046 0.0975902 -3907.63 GPRESSURE: 3692 -4356.44 -92.244 -45.8131 -92.0538 -4336.48 -1.20887 -49.4139 1.32307 -3896.51 ENERGY: 3692 2615.0223 3630.0648 5540.5434 9.4881 -91359.6035 2514.0247 0.0000 0.0000 0.0000 -77050.4601 0.0000 -77050.4601 -77050.4601 0.0000 -4207.2539 -4196.4777 329585.6008 -4207.2539 -4196.4777 LINE MINIMIZER BRACKET: DX 3.42157e-05 7.38464e-06 DU -0.00467676 0.000765539 DUDX -50.6022 33.5775 51.7533 PRESSURE: 3693 -4365.36 -91.64 -47.0421 -91.64 -4348.64 0.0877826 -47.0421 0.0877826 -3907.59 GPRESSURE: 3693 -4356.45 -92.2452 -45.8081 -92.0541 -4336.49 -1.22207 -49.4085 1.31127 -3896.53 ENERGY: 3693 2615.0007 3630.0601 5540.5439 9.4879 -91359.5768 2514.0259 0.0000 0.0000 0.0000 -77050.4583 0.0000 -77050.4583 -77050.4583 0.0000 -4207.1969 -4196.4861 329585.6008 -4207.1969 -4196.4861 LINE MINIMIZER BRACKET: DX 3.42157e-06 7.38464e-06 DU -0.00184713 0.000765539 DUDX 25.1549 33.5775 51.7533 PRESSURE: 3694 -4365.42 -91.6342 -47.046 -91.6342 -4348.71 0.0975874 -47.046 0.0975874 -3907.63 GPRESSURE: 3694 -4356.44 -92.244 -45.8131 -92.0538 -4336.48 -1.20888 -49.4139 1.32307 -3896.51 ENERGY: 3694 2615.0223 3630.0648 5540.5434 9.4881 -91359.6035 2514.0247 0.0000 0.0000 0.0000 -77050.4601 0.0000 -77050.4601 -77050.4601 0.0000 -4207.2539 -4196.4777 329585.6008 -4207.2539 -4196.4777 LINE MINIMIZER REDUCING GRADIENT FROM 2418.68 TO 2.41868 PRESSURE: 3695 -4368.32 -91.086 -46.479 -91.086 -4351.96 -0.686396 -46.479 -0.686396 -3910.58 GPRESSURE: 3695 -4357.64 -91.3616 -45.6662 -91.4895 -4338.34 -1.77669 -49.0228 0.56695 -3898.52 ENERGY: 3695 2614.9152 3630.0390 5540.5114 9.5201 -91359.9310 2513.8329 0.0000 0.0000 0.0000 -77051.1125 0.0000 -77051.1125 -77051.1125 0.0000 -4210.2880 -4198.1678 329585.6008 -4210.2880 -4198.1678 PRESSURE: 3696 -4371.45 -90.5612 -45.9502 -90.5612 -4355.34 -1.52952 -45.9502 -1.52952 -3913.7 GPRESSURE: 3696 -4358.91 -90.4934 -45.5504 -90.9411 -4340.19 -2.39999 -48.6624 -0.246192 -3900.57 ENERGY: 3696 2614.9833 3630.0687 5540.4833 9.5576 -91360.2758 2513.6517 0.0000 0.0000 0.0000 -77051.5313 0.0000 -77051.5313 -77051.5313 0.0000 -4213.4960 -4199.8914 329585.6008 -4213.4960 -4199.8914 PRESSURE: 3697 -4378.11 -89.4957 -44.8121 -89.4957 -4362.62 -3.20703 -44.8121 -3.20703 -3920.44 GPRESSURE: 3697 -4361.46 -88.7104 -45.2144 -89.8084 -4343.98 -3.62678 -47.8278 -1.8673 -3904.75 ENERGY: 3697 2615.6450 3630.2947 5540.4387 9.6493 -91360.9825 2513.3218 0.0000 0.0000 0.0000 -77051.6330 0.0000 -77051.6330 -77051.6330 0.0000 -4220.3923 -4203.3973 329585.6008 -4220.3923 -4203.3973 PRESSURE: 3698 -4393.29 -87.5742 -42.7688 -87.5742 -4379.21 -6.44533 -42.7688 -6.44533 -3935.76 GPRESSURE: 3698 -4366.72 -85.2615 -44.6828 -87.6572 -4351.89 -5.92579 -46.285 -4.9735 -3913.29 ENERGY: 3698 2619.0735 3631.4138 5540.3961 9.8999 -91362.4476 2512.7935 0.0000 0.0000 0.0000 -77048.8708 0.0000 -77048.8708 -77048.8708 0.0000 -4236.0873 -4210.6341 329585.6008 -4236.0873 -4210.6341 LINE MINIMIZER BRACKET: DX 0.000657539 0.00131508 DU -0.101752 2.76219 DUDX -913.101 594.519 3618.56 PRESSURE: 3699 -4375.37 -89.9227 -45.2626 -89.9227 -4359.66 -2.5386 -45.2626 -2.5386 -3917.64 GPRESSURE: 3699 -4360.41 -89.4274 -45.3515 -90.2642 -4342.47 -3.14029 -48.1648 -1.22134 -3903.03 ENERGY: 3699 2615.2986 3630.1785 5540.4545 9.6102 -91360.6779 2513.4475 0.0000 0.0000 0.0000 -77051.6886 0.0000 -77051.6886 -77051.6886 0.0000 -4217.5545 -4201.9699 329585.6008 -4217.5545 -4201.9699 LINE MINIMIZER BRACKET: DX 0.000396671 0.000260868 DU -0.157389 0.0556365 DUDX -913.101 -3.97528 594.519 PRESSURE: 3700 -4375.63 -89.8779 -45.2124 -89.8779 -4359.96 -2.60275 -45.2124 -2.60275 -3917.91 GPRESSURE: 3700 -4360.51 -89.3544 -45.333 -90.2164 -4342.63 -3.18518 -48.1262 -1.28251 -3903.2 TIMING: 3700 CPU: 36.7214, 0.00962288/step Wall: 36.7214, 0.00962288/step, 0.000801907 hours remaining, 3640.230469 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 2615.3282 3630.1885 5540.4528 9.6140 -91360.7095 2513.4347 0.0000 0.0000 0.0000 -77051.6913 0.0000 -77051.6913 -77051.6913 0.0000 -4217.8352 -4202.1141 329585.6008 -4217.8352 -4202.1141 LINE MINIMIZER BRACKET: DX 2.60868e-05 0.000234781 DU -0.0026168 0.0582533 DUDX -3.97528 55.8258 594.519 PRESSURE: 3701 -4375.58 -89.8814 -45.2231 -89.8814 -4359.91 -2.59487 -45.2231 -2.59487 -3917.87 GPRESSURE: 3701 -4360.49 -89.3638 -45.3379 -90.2206 -4342.6 -3.18085 -48.1347 -1.27528 -3903.18 ENERGY: 3701 2615.3229 3630.1867 5540.4531 9.6133 -91360.7040 2513.4370 0.0000 0.0000 0.0000 -77051.6911 0.0000 -77051.6911 -77051.6911 0.0000 -4217.7851 -4202.0883 329585.6008 -4217.7851 -4202.0883 LINE MINIMIZER BRACKET: DX 4.6636e-06 0.000234781 DU -0.000191956 0.0582533 DUDX 45.1388 55.8258 594.519 PRESSURE: 3702 -4375.63 -89.8779 -45.2124 -89.8779 -4359.96 -2.60276 -45.2124 -2.60276 -3917.91 GPRESSURE: 3702 -4360.51 -89.3544 -45.333 -90.2164 -4342.63 -3.18518 -48.1262 -1.28251 -3903.2 ENERGY: 3702 2615.3282 3630.1885 5540.4528 9.6140 -91360.7095 2513.4347 0.0000 0.0000 0.0000 -77051.6913 0.0000 -77051.6913 -77051.6913 0.0000 -4217.8352 -4202.1141 329585.6008 -4217.8352 -4202.1141 LINE MINIMIZER REDUCING GRADIENT FROM 2647.74 TO 2.64774 PRESSURE: 3703 -4367.05 -93.477 -45.4487 -93.477 -4353.95 -2.08428 -45.4487 -2.08428 -3907.15 GPRESSURE: 3703 -4361.39 -91.725 -46.218 -92.755 -4346.33 -2.83869 -48.0864 -1.64939 -3902.84 ENERGY: 3703 2612.1862 3628.8449 5540.4008 9.6357 -91356.8788 2512.8981 0.0000 0.0000 0.0000 -77052.9132 0.0000 -77052.9132 -77052.9132 0.0000 -4209.3843 -4203.5231 329585.6008 -4209.3843 -4203.5231 PRESSURE: 3704 -4359.13 -97.1227 -45.7003 -97.1227 -4348.54 -1.57441 -45.7003 -1.57441 -3897.03 GPRESSURE: 3704 -4362.33 -94.1078 -47.0815 -95.2942 -4350.01 -2.47303 -48.0311 -2.00409 -3902.53 ENERGY: 3704 2609.6730 3627.7262 5540.3613 9.6710 -91353.0314 2512.4062 0.0000 0.0000 0.0000 -77053.1938 0.0000 -77053.1938 -77053.1938 0.0000 -4201.5651 -4204.9568 329585.6008 -4201.5651 -4204.9568 PRESSURE: 3705 -4345.26 -104.543 -46.3933 -104.543 -4339.69 -0.710391 -46.3933 -0.710391 -3878.86 GPRESSURE: 3705 -4364.37 -98.8729 -48.9213 -100.368 -4357.51 -1.82564 -48.0156 -2.81005 -3902.18 ENERGY: 3705 2606.5328 3626.1644 5540.3200 9.7821 -91345.3873 2511.5596 0.0000 0.0000 0.0000 -77051.0284 0.0000 -77051.0284 -77051.0284 0.0000 -4187.9378 -4208.0218 329585.6008 -4187.9378 -4208.0218 LINE MINIMIZER BRACKET: DX 0.000619639 0.00123928 DU -0.280577 2.16542 DUDX -1178.78 290.784 3237.44 PRESSURE: 3706 -4360.63 -96.3961 -45.6657 -96.3961 -4349.52 -1.67697 -45.6657 -1.67697 -3898.97 GPRESSURE: 3706 -4362.14 -93.6312 -46.9285 -94.7901 -4349.26 -2.54925 -48.0583 -1.93834 -3902.6 ENERGY: 3706 2610.1150 3627.9272 5540.3680 9.6630 -91353.7790 2512.4988 0.0000 0.0000 0.0000 -77053.2070 0.0000 -77053.2070 -77053.2070 0.0000 -4203.0374 -4204.6674 329585.6008 -4203.0374 -4204.6674 LINE MINIMIZER BRACKET: DX 0.000498483 0.000121156 DU -0.293819 0.0132416 DUDX -1178.78 3.3617 290.784 PRESSURE: 3707 -4361.27 -96.1108 -45.637 -96.1108 -4349.98 -1.71783 -45.637 -1.71783 -3899.79 GPRESSURE: 3707 -4362.08 -93.4482 -46.8506 -94.5939 -4349.01 -2.57778 -48.0551 -1.91168 -3902.65 ENERGY: 3707 2610.3038 3628.0125 5540.3709 9.6599 -91354.1123 2512.5374 0.0000 0.0000 0.0000 -77053.2279 0.0000 -77053.2279 -77053.2279 0.0000 -4203.6804 -4204.5802 329585.6008 -4203.6804 -4204.5802 LINE MINIMIZER BRACKET: DX 0.000448635 4.98483e-05 DU -0.314658 0.0208395 DUDX -1178.78 -114.909 3.3617 PRESSURE: 3708 -4361.2 -96.138 -45.6319 -96.138 -4349.93 -1.7113 -45.6319 -1.7113 -3899.71 GPRESSURE: 3708 -4362.09 -93.4644 -46.8507 -94.6114 -4349.03 -2.57249 -48.0472 -1.91247 -3902.65 ENERGY: 3708 2610.2832 3628.0032 5540.3706 9.6602 -91354.0763 2512.5332 0.0000 0.0000 0.0000 -77053.2259 0.0000 -77053.2259 -77053.2259 0.0000 -4203.6107 -4204.5895 329585.6008 -4203.6107 -4204.5895 LINE MINIMIZER BRACKET: DX 0.000448635 5.37372e-06 DU -0.314658 0.00200126 DUDX -1178.78 -114.909 -102.149 PRESSURE: 3709 -4361.27 -96.1108 -45.637 -96.1108 -4349.98 -1.71783 -45.637 -1.71783 -3899.79 GPRESSURE: 3709 -4362.08 -93.4482 -46.8506 -94.5939 -4349.01 -2.57778 -48.0551 -1.91167 -3902.65 ENERGY: 3709 2610.3038 3628.0125 5540.3709 9.6599 -91354.1123 2512.5374 0.0000 0.0000 0.0000 -77053.2279 0.0000 -77053.2279 -77053.2279 0.0000 -4203.6804 -4204.5802 329585.6008 -4203.6804 -4204.5802 LINE MINIMIZER REDUCING GRADIENT FROM 2572.5 TO 2.5725 PRESSURE: 3710 -4356.46 -94.779 -46.8527 -94.779 -4347.18 -1.03657 -46.8527 -1.03657 -3896.35 GPRESSURE: 3710 -4361.14 -92.9801 -48.1068 -93.8376 -4348.7 -1.09096 -48.5171 -1.42925 -3902.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3710 2609.5639 3627.7255 5540.3011 9.6261 -91353.5096 2512.0187 0.0000 0.0000 0.0000 -77054.2743 0.0000 -77054.2743 -77054.2743 0.0000 -4199.9952 -4204.0867 329585.6008 -4199.9952 -4204.0867 PRESSURE: 3711 -4352.43 -93.5333 -48.0939 -93.5333 -4345.14 -0.409715 -48.0939 -0.409715 -3893.7 GPRESSURE: 3711 -4360.41 -92.5593 -49.3574 -93.1278 -4348.58 0.362951 -48.9696 -0.999529 -3902.44 ENERGY: 3711 2609.6212 3627.6843 5540.2462 9.6098 -91353.0326 2511.5405 0.0000 0.0000 0.0000 -77054.3306 0.0000 -77054.3306 -77054.3306 0.0000 -4197.0875 -4203.8089 329585.6008 -4197.0875 -4203.8089 PRESSURE: 3712 -4346.38 -91.1874 -50.6597 -91.1874 -4342.75 0.821965 -50.6597 0.821965 -3890.17 GPRESSURE: 3712 -4359.29 -91.7337 -51.8528 -91.7399 -4348.31 3.27261 -49.8497 -0.132775 -3902.56 ENERGY: 3712 2612.1297 3628.3392 5540.1813 9.6296 -91352.0275 2510.7087 0.0000 0.0000 0.0000 -77051.0389 0.0000 -77051.0389 -77051.0389 0.0000 -4193.1011 -4203.3891 329585.6008 -4193.1011 -4203.3891 LINE MINIMIZER BRACKET: DX 0.000642102 0.0012842 DU -0.056344 3.29167 DUDX -859.736 854.968 4293.73 PRESSURE: 3713 -4354.21 -94.077 -47.5382 -94.077 -4345.98 -0.679388 -47.5382 -0.679388 -3894.85 GPRESSURE: 3713 -4360.76 -92.733 -48.7993 -93.4342 -4348.62 -0.282562 -48.7763 -1.17913 -3902.45 ENERGY: 3713 2609.4964 3627.6725 5540.2692 9.6151 -91353.2640 2511.7523 0.0000 0.0000 0.0000 -77054.4585 0.0000 -77054.4585 -77054.4585 0.0000 -4198.3457 -4203.9436 329585.6008 -4198.3457 -4203.9436 LINE MINIMIZER BRACKET: DX 0.000350935 0.000291167 DU -0.184284 0.12794 DUDX -859.736 77.1396 854.968 PRESSURE: 3714 -4354.43 -94.1536 -47.4847 -94.1536 -4346.09 -0.711027 -47.4847 -0.711027 -3894.99 GPRESSURE: 3714 -4360.81 -92.765 -48.7453 -93.4807 -4348.63 -0.35923 -48.766 -1.20062 -3902.44 ENERGY: 3714 2609.4924 3627.6745 5540.2722 9.6159 -91353.2890 2511.7784 0.0000 0.0000 0.0000 -77054.4556 0.0000 -77054.4556 -77054.4556 0.0000 -4198.5027 -4203.9579 329585.6008 -4198.5027 -4203.9579 LINE MINIMIZER BRACKET: DX 3.50935e-05 0.000291167 DU -0.00298994 0.12794 DUDX -16.6183 77.1396 854.968 PRESSURE: 3715 -4354.27 -94.0954 -47.526 -94.0954 -4346.02 -0.68362 -47.526 -0.68362 -3894.87 GPRESSURE: 3715 -4360.78 -92.7408 -48.7869 -93.4453 -4348.63 -0.297181 -48.7748 -1.18075 -3902.44 ENERGY: 3715 2609.4952 3627.6729 5540.2699 9.6153 -91353.2735 2511.7585 0.0000 0.0000 0.0000 -77054.4617 0.0000 -77054.4617 -77054.4617 0.0000 -4198.3870 -4203.9511 329585.6008 -4198.3870 -4203.9511 LINE MINIMIZER BRACKET: DX 2.67557e-05 8.33779e-06 DU -0.00614171 0.00315176 DUDX -16.6183 54.8892 77.1396 PRESSURE: 3716 -4354.29 -94.1009 -47.5224 -94.1009 -4346.03 -0.685333 -47.5224 -0.685333 -3894.89 GPRESSURE: 3716 -4360.78 -92.7426 -48.7833 -93.4487 -4348.64 -0.30251 -48.7742 -1.18161 -3902.44 ENERGY: 3716 2609.4949 3627.6731 5540.2702 9.6153 -91353.2769 2511.7605 0.0000 0.0000 0.0000 -77054.4630 0.0000 -77054.4630 -77054.4630 0.0000 -4198.4007 -4203.9540 329585.6008 -4198.4007 -4203.9540 LINE MINIMIZER BRACKET: DX 2.40801e-05 2.67557e-06 DU -0.00746247 0.00132076 DUDX -16.6183 47.7487 54.8892 PRESSURE: 3717 -4354.3 -94.1055 -47.5191 -94.1055 -4346.04 -0.688823 -47.5191 -0.688823 -3894.9 GPRESSURE: 3717 -4360.78 -92.7444 -48.7801 -93.4513 -4348.64 -0.309218 -48.774 -1.18441 -3902.44 ENERGY: 3717 2609.4946 3627.6732 5540.2704 9.6154 -91353.2787 2511.7623 0.0000 0.0000 0.0000 -77054.4629 0.0000 -77054.4629 -77054.4629 0.0000 -4198.4115 -4203.9551 329585.6008 -4198.4115 -4203.9551 LINE MINIMIZER BRACKET: DX 2.40801e-06 2.67557e-06 DU -0.000119399 0.00132076 DUDX 41.3151 47.7487 54.8892 PRESSURE: 3718 -4354.29 -94.1009 -47.5224 -94.1009 -4346.03 -0.685334 -47.5224 -0.685334 -3894.89 GPRESSURE: 3718 -4360.78 -92.7426 -48.7833 -93.4487 -4348.64 -0.302509 -48.7742 -1.18161 -3902.44 ENERGY: 3718 2609.4949 3627.6731 5540.2702 9.6153 -91353.2769 2511.7605 0.0000 0.0000 0.0000 -77054.4630 0.0000 -77054.4630 -77054.4630 0.0000 -4198.4007 -4203.9540 329585.6008 -4198.4007 -4203.9540 LINE MINIMIZER REDUCING GRADIENT FROM 2295.9 TO 2.2959 PRESSURE: 3719 -4364.01 -89.4326 -47.5609 -89.4326 -4353.35 -4.76868 -47.5609 -4.76868 -3907.57 GPRESSURE: 3719 -4363.54 -89.3488 -47.8199 -90.4866 -4348.01 -2.93558 -47.5714 -4.6524 -3907.46 ENERGY: 3719 2611.7023 3628.8934 5540.2004 9.5877 -91357.1057 2511.2318 0.0000 0.0000 0.0000 -77055.4900 0.0000 -77055.4900 -77055.4900 0.0000 -4208.3084 -4206.3345 329585.6008 -4208.3084 -4206.3345 PRESSURE: 3720 -4374.41 -84.8157 -47.6235 -84.8157 -4361.29 -8.8608 -47.6235 -8.8608 -3920.79 GPRESSURE: 3720 -4366.47 -85.9636 -46.8527 -87.5422 -4347.48 -5.56526 -46.3698 -8.12266 -3912.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3720 2614.5347 3630.3313 5540.1464 9.5833 -91360.9704 2510.7401 0.0000 0.0000 0.0000 -77055.6347 0.0000 -77055.6347 -77055.6347 0.0000 -4218.8311 -4208.8126 329585.6008 -4218.8311 -4208.8126 PRESSURE: 3721 -4397.01 -75.7927 -47.7766 -75.7927 -4378.91 -16.9646 -47.7766 -16.9646 -3949.19 GPRESSURE: 3721 -4372.57 -79.3035 -44.901 -81.7461 -4346.58 -10.7027 -43.924 -14.9564 -3923.01 ENERGY: 3721 2622.0794 3633.8606 5540.0859 9.6442 -91368.7959 2509.8709 0.0000 0.0000 0.0000 -77053.2550 0.0000 -77053.2550 -77053.2550 0.0000 -4241.7056 -4214.0543 329585.6008 -4241.7056 -4214.0543 LINE MINIMIZER BRACKET: DX 0.000649718 0.00129944 DU -0.144666 2.37971 DUDX -909.038 481.582 3276.72 PRESSURE: 3722 -4370.83 -86.4214 -47.6113 -86.4214 -4358.51 -7.45813 -47.6113 -7.45813 -3916.18 GPRESSURE: 3722 -4365.5 -87.1516 -47.195 -88.5809 -4347.65 -4.6631 -46.7935 -6.93514 -3910.74 ENERGY: 3722 2613.4959 3629.8151 5540.1631 9.5822 -91359.6539 2510.9040 0.0000 0.0000 0.0000 -77055.6936 0.0000 -77055.6936 -77055.6936 0.0000 -4215.1745 -4207.9635 329585.6008 -4215.1745 -4207.9635 LINE MINIMIZER BRACKET: DX 0.000427569 0.000222149 DU -0.203615 0.0589491 DUDX -909.038 5.61713 481.582 PRESSURE: 3723 -4370.16 -86.7284 -47.5871 -86.7284 -4358.03 -7.1909 -47.5871 -7.1909 -3915.31 GPRESSURE: 3723 -4365.33 -87.3776 -47.239 -88.7789 -4347.73 -4.49139 -46.8519 -6.70943 -3910.42 ENERGY: 3723 2613.3043 3629.7187 5540.1665 9.5823 -91359.4197 2510.9361 0.0000 0.0000 0.0000 -77055.7118 0.0000 -77055.7118 -77055.7118 0.0000 -4214.5010 -4207.8239 329585.6008 -4214.5010 -4207.8239 LINE MINIMIZER BRACKET: DX 0.000384812 4.27569e-05 DU -0.221743 0.018128 DUDX -909.038 -85.9933 5.61713 PRESSURE: 3724 -4370.23 -86.6996 -47.5875 -86.6996 -4358.07 -7.20914 -47.5875 -7.20914 -3915.4 GPRESSURE: 3724 -4365.34 -87.3571 -47.2323 -88.7611 -4347.71 -4.49981 -46.8442 -6.72345 -3910.45 ENERGY: 3724 2613.3234 3629.7283 5540.1662 9.5823 -91359.4402 2510.9329 0.0000 0.0000 0.0000 -77055.7072 0.0000 -77055.7072 -77055.7072 0.0000 -4214.5647 -4207.8343 329585.6008 -4214.5647 -4207.8343 LINE MINIMIZER BRACKET: DX 0.000384812 4.27569e-06 DU -0.221743 0.00460168 DUDX -909.038 -85.9933 -76.8449 PRESSURE: 3725 -4370.16 -86.7284 -47.5871 -86.7284 -4358.03 -7.19089 -47.5871 -7.19089 -3915.31 GPRESSURE: 3725 -4365.33 -87.3776 -47.239 -88.7789 -4347.73 -4.4914 -46.8519 -6.70942 -3910.42 ENERGY: 3725 2613.3043 3629.7187 5540.1665 9.5823 -91359.4197 2510.9361 0.0000 0.0000 0.0000 -77055.7118 0.0000 -77055.7118 -77055.7118 0.0000 -4214.5010 -4207.8239 329585.6008 -4214.5010 -4207.8239 LINE MINIMIZER REDUCING GRADIENT FROM 2553.31 TO 2.55331 PRESSURE: 3726 -4370.88 -90.1363 -49.5704 -90.1363 -4359.12 -5.69534 -49.5704 -5.69534 -3913.73 GPRESSURE: 3726 -4362.5 -90.6463 -47.8728 -92.4187 -4346.3 -3.0278 -47.884 -5.16664 -3906.75 ENERGY: 3726 2614.2757 3630.3474 5540.1012 9.5390 -91361.3317 2510.2392 0.0000 0.0000 0.0000 -77056.8292 0.0000 -77056.8292 -77056.8292 0.0000 -4214.5773 -4205.1833 329585.6008 -4214.5773 -4205.1833 PRESSURE: 3727 -4372.15 -93.6393 -51.5495 -93.6393 -4360.78 -4.24277 -51.5495 -4.24277 -3912.72 GPRESSURE: 3727 -4359.7 -93.9729 -48.4683 -96.1108 -4344.88 -1.58503 -48.8806 -3.65071 -3903.11 ENERGY: 3727 2615.9836 3631.2224 5540.0493 9.5079 -91363.2017 2509.5806 0.0000 0.0000 0.0000 -77056.8579 0.0000 -77056.8579 -77056.8579 0.0000 -4215.2177 -4202.5641 329585.6008 -4215.2177 -4202.5641 PRESSURE: 3728 -4376.87 -100.799 -55.5308 -100.799 -4366.21 -1.39803 -55.5308 -1.39803 -3912.64 GPRESSURE: 3728 -4354.68 -100.66 -49.5783 -103.519 -4342.47 1.29877 -50.7959 -0.665811 -3896.17 ENERGY: 3728 2621.6147 3633.7109 5539.9852 9.4819 -91367.1459 2508.3822 0.0000 0.0000 0.0000 -77053.9711 0.0000 -77053.9711 -77053.9711 0.0000 -4218.5750 -4197.7745 329585.6008 -4218.5750 -4197.7745 LINE MINIMIZER BRACKET: DX 0.000624692 0.00124938 DU -0.0287863 2.88688 DUDX -904.682 747.255 4064.12 PRESSURE: 3729 -4371.48 -91.9723 -50.6121 -91.9723 -4359.95 -4.92558 -50.6121 -4.92558 -3913.15 GPRESSURE: 3729 -4361.01 -92.3956 -48.1849 -94.3587 -4345.57 -2.26567 -48.4113 -4.36589 -3904.85 ENERGY: 3729 2615.0874 3630.7797 5540.0721 9.5210 -91362.3384 2509.8859 0.0000 0.0000 0.0000 -77056.9922 0.0000 -77056.9922 -77056.9922 0.0000 -4214.8600 -4203.8085 329585.6008 -4214.8600 -4203.8085 LINE MINIMIZER BRACKET: DX 0.000330489 0.000294204 DU -0.163048 0.134262 DUDX -904.682 -31.2849 747.255 PRESSURE: 3730 -4371.55 -92.1379 -50.7197 -92.1379 -4360.03 -4.85441 -50.7197 -4.85441 -3913.12 GPRESSURE: 3730 -4360.89 -92.5528 -48.227 -94.5335 -4345.5 -2.19525 -48.4726 -4.29116 -3904.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3730 2615.1697 3630.8215 5540.0697 9.5196 -91362.4318 2509.8550 0.0000 0.0000 0.0000 -77056.9963 0.0000 -77056.9963 -77056.9963 0.0000 -4214.8980 -4203.6916 329585.6008 -4214.8980 -4203.6916 LINE MINIMIZER BRACKET: DX 2.94204e-05 0.000264783 DU -0.00414631 0.138408 DUDX -31.2849 46.5077 747.255 PRESSURE: 3731 -4371.54 -92.1181 -50.7065 -92.1181 -4360.02 -4.86319 -50.7065 -4.86319 -3913.12 GPRESSURE: 3731 -4360.91 -92.5341 -48.2218 -94.5127 -4345.51 -2.204 -48.465 -4.30029 -3904.71 ENERGY: 3731 2615.1594 3630.8163 5540.0700 9.5198 -91362.4220 2509.8589 0.0000 0.0000 0.0000 -77056.9977 0.0000 -77056.9977 -77056.9977 0.0000 -4214.8953 -4203.7082 329585.6008 -4214.8953 -4203.7082 LINE MINIMIZER BRACKET: DX 2.57705e-05 3.64988e-06 DU -0.00554518 0.00139887 DUDX -31.2849 36.8335 46.5077 PRESSURE: 3732 -4371.54 -92.102 -50.6984 -92.102 -4360.01 -4.86937 -50.6984 -4.86937 -3913.13 GPRESSURE: 3732 -4360.92 -92.5188 -48.2192 -94.4959 -4345.51 -2.21015 -48.461 -4.30668 -3904.72 ENERGY: 3732 2615.1521 3630.8126 5540.0702 9.5199 -91362.4138 2509.8616 0.0000 0.0000 0.0000 -77056.9975 0.0000 -77056.9975 -77056.9975 0.0000 -4214.8920 -4203.7185 329585.6008 -4214.8920 -4203.7185 LINE MINIMIZER BRACKET: DX 2.57705e-06 3.64988e-06 DU -0.000283657 0.00139887 DUDX 30.0312 36.8335 46.5077 PRESSURE: 3733 -4371.54 -92.1181 -50.7065 -92.1181 -4360.02 -4.86319 -50.7065 -4.86319 -3913.12 GPRESSURE: 3733 -4360.91 -92.5341 -48.2218 -94.5127 -4345.51 -2.204 -48.465 -4.30029 -3904.71 ENERGY: 3733 2615.1594 3630.8163 5540.0700 9.5198 -91362.4220 2509.8589 0.0000 0.0000 0.0000 -77056.9977 0.0000 -77056.9977 -77056.9977 0.0000 -4214.8953 -4203.7082 329585.6008 -4214.8953 -4203.7082 LINE MINIMIZER REDUCING GRADIENT FROM 2406.36 TO 2.40636 PRESSURE: 3734 -4363.53 -92.1636 -49.0566 -92.1636 -4349.87 -2.85046 -49.0566 -2.85046 -3905.63 GPRESSURE: 3734 -4360.85 -91.9678 -46.6715 -93.4602 -4345.03 -1.39876 -47.6353 -3.11045 -3904.52 ENERGY: 3734 2612.5294 3630.4337 5540.0139 9.4834 -91359.5681 2509.0732 0.0000 0.0000 0.0000 -77058.0346 0.0000 -77058.0346 -77058.0346 0.0000 -4206.3438 -4203.4674 329585.6008 -4206.3438 -4203.4674 PRESSURE: 3735 -4356.16 -92.1752 -47.4406 -92.1752 -4340.45 -0.835309 -47.4406 -0.835309 -3898.86 GPRESSURE: 3735 -4360.9 -91.3228 -45.1323 -92.3252 -4344.73 -0.577033 -46.8177 -1.91346 -3904.52 ENERGY: 3735 2610.5391 3630.2696 5539.9703 9.4590 -91356.8087 2508.3275 0.0000 0.0000 0.0000 -77058.2433 0.0000 -77058.2433 -77058.2433 0.0000 -4198.4909 -4203.3825 329585.6008 -4198.4909 -4203.3825 PRESSURE: 3736 -4343.25 -92.2977 -44.3935 -92.2977 -4323.22 3.08254 -44.3935 3.08254 -3886.96 GPRESSURE: 3736 -4361.19 -90.0101 -42.1719 -90.0299 -4344.07 1.00771 -45.3002 0.415227 -3904.56 ENERGY: 3736 2608.4789 3630.5970 5539.9206 9.4464 -91351.2303 2506.9611 0.0000 0.0000 0.0000 -77055.8262 0.0000 -77055.8262 -77055.8262 0.0000 -4184.4738 -4203.2751 329585.6008 -4184.4738 -4203.2751 LINE MINIMIZER BRACKET: DX 0.000620983 0.00124197 DU -0.208629 2.41702 DUDX -950.553 507 3432.76 PRESSURE: 3737 -4358.3 -92.1756 -47.9237 -92.1756 -4343.2 -1.46288 -47.9237 -1.46288 -3900.8 GPRESSURE: 3737 -4360.86 -91.5275 -45.5941 -92.6749 -4344.8 -0.846885 -47.0634 -2.29545 -3904.48 ENERGY: 3737 2611.0703 3630.2959 5539.9821 9.4651 -91357.6173 2508.5475 0.0000 0.0000 0.0000 -77058.2564 0.0000 -77058.2564 -77058.2564 0.0000 -4200.7658 -4203.3769 329585.6008 -4200.7658 -4203.3769 LINE MINIMIZER BRACKET: DX 0.000434238 0.000186744 DU -0.221721 0.0130922 DUDX -950.553 68.4575 507 PRESSURE: 3738 -4358.81 -92.1584 -48.0381 -92.1584 -4343.85 -1.6076 -48.0381 -1.6076 -3901.27 GPRESSURE: 3738 -4360.86 -91.5563 -45.703 -92.739 -4344.82 -0.907867 -47.1223 -2.38271 -3904.48 ENERGY: 3738 2611.2022 3630.3049 5539.9850 9.4666 -91357.8138 2508.5992 0.0000 0.0000 0.0000 -77058.2559 0.0000 -77058.2559 -77058.2559 0.0000 -4201.3123 -4203.3866 329585.6008 -4201.3123 -4203.3866 LINE MINIMIZER BRACKET: DX 4.34238e-05 0.000186744 DU -0.00046915 0.0130922 DUDX -33.4647 68.4575 507 PRESSURE: 3739 -4358.51 -92.1674 -47.9709 -92.1674 -4343.47 -1.52968 -47.9709 -1.52968 -3900.99 GPRESSURE: 3739 -4360.85 -91.5397 -45.6384 -92.7018 -4344.8 -0.877114 -47.0869 -2.33784 -3904.47 ENERGY: 3739 2611.1269 3630.2997 5539.9834 9.4657 -91357.6956 2508.5698 0.0000 0.0000 0.0000 -77058.2501 0.0000 -77058.2501 -77058.2501 0.0000 -4200.9938 -4203.3734 329585.6008 -4200.9938 -4203.3734 LINE MINIMIZER BRACKET: DX 1.87524e-05 0.000186744 DU -0.00622048 0.0130922 DUDX 24.4557 68.4575 507 PRESSURE: 3740 -4358.3 -92.1756 -47.9237 -92.1756 -4343.2 -1.46288 -47.9237 -1.46288 -3900.8 GPRESSURE: 3740 -4360.86 -91.5275 -45.5941 -92.6749 -4344.8 -0.846881 -47.0634 -2.29546 -3904.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3740 2611.0703 3630.2959 5539.9821 9.4651 -91357.6173 2508.5475 0.0000 0.0000 0.0000 -77058.2564 0.0000 -77058.2564 -77058.2564 0.0000 -4200.7658 -4203.3769 329585.6008 -4200.7658 -4203.3769 LINE MINIMIZER REDUCING GRADIENT FROM 2203.79 TO 2.20379 PRESSURE: 3741 -4353.87 -89.7507 -47.1003 -89.7507 -4337.86 -3.07564 -47.1003 -3.07564 -3902.34 GPRESSURE: 3741 -4362.86 -89.2382 -45.6395 -90.3625 -4346 -2.50256 -47.498 -4.33556 -3909.33 ENERGY: 3741 2609.0054 3630.0954 5539.9478 9.4889 -91355.7990 2507.8978 0.0000 0.0000 0.0000 -77059.3637 0.0000 -77059.3637 -77059.3637 0.0000 -4198.0235 -4206.0650 329585.6008 -4198.0235 -4206.0650 PRESSURE: 3742 -4349.87 -87.3409 -46.2992 -87.3409 -4333.01 -4.71043 -46.2992 -4.71043 -3904.35 GPRESSURE: 3742 -4364.8 -86.9249 -45.6797 -88.0261 -4347.19 -4.17119 -47.9329 -6.39353 -3914.16 ENERGY: 3742 2607.4483 3630.0766 5539.9266 9.5311 -91353.9290 2507.2852 0.0000 0.0000 0.0000 -77059.6611 0.0000 -77059.6611 -77059.6611 0.0000 -4195.7472 -4208.7203 329585.6008 -4195.7472 -4208.7203 PRESSURE: 3743 -4343.4 -82.5323 -44.7511 -82.5323 -4325.03 -7.93977 -44.7511 -7.93977 -3910.01 GPRESSURE: 3743 -4368.73 -82.2092 -45.7547 -83.2404 -4349.74 -7.45658 -48.7789 -10.4718 -3923.99 ENERGY: 3743 2605.8591 3630.5843 5539.9237 9.6709 -91350.2221 2506.1761 0.0000 0.0000 0.0000 -77058.0080 0.0000 -77058.0080 -77058.0080 0.0000 -4192.8119 -4214.1524 329585.6008 -4192.8119 -4214.1524 LINE MINIMIZER BRACKET: DX 0.000637027 0.00127405 DU -0.297446 1.65312 DUDX -1042.71 120.598 2457.71 PRESSURE: 3744 -4350.26 -87.5852 -46.3992 -87.5852 -4333.51 -4.53216 -46.3992 -4.53216 -3904.12 GPRESSURE: 3744 -4364.6 -87.1595 -45.6955 -88.2652 -4347.1 -3.99024 -47.9074 -6.17173 -3913.67 ENERGY: 3744 2607.5847 3630.0701 5539.9282 9.5259 -91354.1297 2507.3464 0.0000 0.0000 0.0000 -77059.6744 0.0000 -77059.6744 -77059.6744 0.0000 -4195.9669 -4208.4568 329585.6008 -4195.9669 -4208.4568 LINE MINIMIZER BRACKET: DX 0.000571648 6.53796e-05 DU -0.310719 0.0132736 DUDX -1042.71 0.997605 120.598 LINE MINIMIZER REDUCING GRADIENT FROM 2598.26 TO 2.59826 PRESSURE: 3745 -4356.22 -90.569 -48.1205 -90.569 -4341.67 -2.63191 -48.1205 -2.63191 -3905.27 GPRESSURE: 3745 -4364.66 -89.9535 -47.7429 -91.4967 -4349.29 -2.04923 -49.7557 -4.13519 -3910.37 ENERGY: 3745 2609.5090 3630.2436 5539.8802 9.5557 -91356.7705 2506.8592 0.0000 0.0000 0.0000 -77060.7229 0.0000 -77060.7229 -77060.7229 0.0000 -4201.0519 -4208.1036 329585.6008 -4201.0519 -4208.1036 PRESSURE: 3746 -4362.76 -93.636 -49.8376 -93.636 -4350.35 -0.747478 -49.8376 -0.747478 -3907.03 GPRESSURE: 3746 -4364.75 -92.7869 -49.7557 -94.7643 -4351.44 -0.112335 -51.5665 -2.10847 -3907.13 ENERGY: 3746 2612.1863 3630.6221 5539.8415 9.5974 -91359.3792 2506.4148 0.0000 0.0000 0.0000 -77060.7172 0.0000 -77060.7172 -77060.7172 0.0000 -4206.7107 -4207.7712 329585.6008 -4206.7107 -4207.7712 LINE MINIMIZER BRACKET: DX 0.000587802 0.000587802 DU -1.04851 0.00572164 DUDX -2598.26 -897.9 806.156 PRESSURE: 3747 -4359.37 -92.1024 -48.9705 -92.1024 -4345.85 -1.71559 -48.9705 -1.71559 -3906.08 GPRESSURE: 3747 -4364.69 -91.3757 -48.743 -93.1345 -4350.31 -1.10946 -50.6548 -3.14718 -3908.77 ENERGY: 3747 2610.7391 3630.4052 5539.8599 9.5748 -91358.0550 2506.6339 0.0000 0.0000 0.0000 -77060.8420 0.0000 -77060.8420 -77060.8420 0.0000 -4203.7675 -4207.9239 329585.6008 -4203.7675 -4207.9239 LINE MINIMIZER BRACKET: DX 0.000290749 0.000297053 DU -0.119107 0.124829 DUDX -897.9 -55.6545 806.156 PRESSURE: 3748 -4359.71 -92.2578 -49.0435 -92.2578 -4346.3 -1.61545 -49.0435 -1.61545 -3906.16 GPRESSURE: 3748 -4364.7 -91.5188 -48.8305 -93.2999 -4350.43 -1.00594 -50.7327 -3.04011 -3908.6 ENERGY: 3748 2610.8751 3630.4245 5539.8580 9.5770 -91358.1881 2506.6115 0.0000 0.0000 0.0000 -77060.8421 0.0000 -77060.8421 -77060.8421 0.0000 -4204.0557 -4207.9087 329585.6008 -4204.0557 -4207.9087 LINE MINIMIZER BRACKET: DX 2.97053e-05 0.000267348 DU -4.58923e-05 0.124875 DUDX -55.6545 30.4728 806.156 LINE MINIMIZER REDUCING GRADIENT FROM 2586.61 TO 2.58661 PRESSURE: 3749 -4366.72 -91.3339 -47.9688 -91.3339 -4352.09 -1.81859 -47.9688 -1.81859 -3911.04 GPRESSURE: 3749 -4366.84 -90.3716 -47.8556 -92.1159 -4351.72 -1.57671 -49.4784 -3.14805 -3909.79 ENERGY: 3749 2612.0434 3630.4775 5539.8352 9.5689 -91359.7865 2506.3999 0.0000 0.0000 0.0000 -77061.4617 0.0000 -77061.4617 -77061.4617 0.0000 -4209.9480 -4209.4488 329585.6008 -4209.9480 -4209.4488 PRESSURE: 3750 -4373.96 -90.4652 -46.8223 -90.4652 -4358.03 -2.11823 -46.8223 -2.11823 -3916.02 GPRESSURE: 3750 -4369.07 -89.2674 -46.8011 -90.9789 -4353.02 -2.24594 -48.1462 -3.35138 -3910.95 TIMING: 3750 CPU: 37.2072, 0.00971596/step Wall: 37.2072, 0.00971596/step, 0.000674719 hours remaining, 3646.230469 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 2613.3635 3630.5785 5539.8151 9.5638 -91361.3993 2506.1993 0.0000 0.0000 0.0000 -77061.8790 0.0000 -77061.8790 -77061.8790 0.0000 -4216.0036 -4211.0130 329585.6008 -4216.0036 -4211.0130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750 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 -4388.95 -88.6641 -44.6543 -88.6641 -4370.39 -2.62013 -44.6543 -2.62013 -3926.68 GPRESSURE: 3751 -4373.61 -86.9705 -44.7906 -88.6059 -4355.68 -3.48517 -45.5847 -3.67799 -3913.55 ENERGY: 3751 2616.4597 3630.9250 5539.7828 9.5628 -91364.7263 2505.8317 0.0000 0.0000 0.0000 -77062.1643 0.0000 -77062.1643 -77062.1643 0.0000 -4228.6732 -4214.2797 329585.6008 -4228.6732 -4214.2797 PRESSURE: 3752 -4420.52 -85.4185 -40.3902 -85.4185 -4396.95 -3.59903 -40.3902 -3.59903 -3949.64 GPRESSURE: 3752 -4382.61 -82.5998 -40.7561 -84.0795 -4361.11 -5.94784 -40.4422 -4.32806 -3918.74 ENERGY: 3752 2624.4799 3632.1951 5539.7497 9.5976 -91371.3278 2505.2367 0.0000 0.0000 0.0000 -77060.0687 0.0000 -77060.0687 -77060.0687 0.0000 -4255.7029 -4220.8229 329585.6008 -4255.7029 -4220.8229 LINE MINIMIZER BRACKET: DX 0.00058175 0.0011635 DU -0.285268 2.09564 DUDX -1138.74 313.049 3233.71 PRESSURE: 3753 -4385.97 -89.0124 -45.0727 -89.0124 -4367.91 -2.49983 -45.0727 -2.49983 -3924.55 GPRESSURE: 3753 -4372.71 -87.4178 -45.1822 -89.069 -4355.14 -3.22094 -46.0819 -3.5908 -3913.03 ENERGY: 3753 2615.8087 3630.8424 5539.7882 9.5621 -91364.0668 2505.8998 0.0000 0.0000 0.0000 -77062.1656 0.0000 -77062.1656 -77062.1656 0.0000 -4226.1456 -4213.6279 329585.6008 -4226.1456 -4213.6279 LINE MINIMIZER BRACKET: DX 0.00046841 0.000113339 DU -0.286523 0.00125498 DUDX -1138.74 29.9112 313.049 PRESSURE: 3754 -4384.74 -89.156 -45.2465 -89.156 -4366.91 -2.45953 -45.2465 -2.45953 -3923.67 GPRESSURE: 3754 -4372.33 -87.603 -45.3446 -89.2601 -4354.93 -3.12027 -46.2872 -3.56447 -3912.81 ENERGY: 3754 2615.5465 3630.8104 5539.7906 9.5619 -91363.7926 2505.9284 0.0000 0.0000 0.0000 -77062.1548 0.0000 -77062.1548 -77062.1548 0.0000 -4225.1057 -4213.3568 329585.6008 -4225.1057 -4213.3568 LINE MINIMIZER BRACKET: DX 4.6841e-05 0.000113339 DU -0.0107073 0.00125498 DUDX -87.1382 29.9112 313.049 PRESSURE: 3755 -4385.85 -89.0315 -45.086 -89.0315 -4367.82 -2.49054 -45.086 -2.49054 -3924.46 GPRESSURE: 3755 -4372.68 -87.441 -45.1944 -89.0926 -4355.12 -3.2055 -46.099 -3.58314 -3913.01 ENERGY: 3755 2615.7823 3630.8391 5539.7885 9.5620 -91364.0418 2505.9026 0.0000 0.0000 0.0000 -77062.1672 0.0000 -77062.1672 -77062.1672 0.0000 -4226.0444 -4213.6036 329585.6008 -4226.0444 -4213.6036 LINE MINIMIZER BRACKET: DX 4.21569e-05 4.6841e-06 DU -0.0123762 0.0016689 DUDX -87.1382 18.2182 29.9112 PRESSURE: 3756 -4385.74 -89.0479 -45.101 -89.0479 -4367.73 -2.4919 -45.101 -2.4919 -3924.38 GPRESSURE: 3756 -4372.64 -87.4609 -45.2084 -89.1134 -4355.1 -3.20148 -46.1165 -3.58577 -3912.99 ENERGY: 3756 2615.7586 3630.8362 5539.7887 9.5620 -91364.0153 2505.9052 0.0000 0.0000 0.0000 -77062.1646 0.0000 -77062.1646 -77062.1646 0.0000 -4225.9485 -4213.5772 329585.6008 -4225.9485 -4213.5772 LINE MINIMIZER BRACKET: DX 4.21569e-06 4.6841e-06 DU -0.00260205 0.0016689 DUDX 7.6779 18.2182 29.9112 PRESSURE: 3757 -4385.85 -89.0315 -45.086 -89.0315 -4367.82 -2.49054 -45.086 -2.49054 -3924.46 GPRESSURE: 3757 -4372.68 -87.441 -45.1944 -89.0926 -4355.12 -3.2055 -46.099 -3.58314 -3913.01 ENERGY: 3757 2615.7823 3630.8391 5539.7885 9.5620 -91364.0418 2505.9026 0.0000 0.0000 0.0000 -77062.1672 0.0000 -77062.1672 -77062.1672 0.0000 -4226.0444 -4213.6036 329585.6008 -4226.0444 -4213.6036 LINE MINIMIZER REDUCING GRADIENT FROM 2287.03 TO 2.28703 PRESSURE: 3758 -4381.49 -88.8984 -44.6235 -88.8984 -4362.91 -2.77374 -44.6235 -2.77374 -3924.52 GPRESSURE: 3758 -4371.4 -87.4668 -45.2371 -88.6291 -4354.45 -3.46573 -45.6074 -3.12991 -3915 ENERGY: 3758 2613.8386 3629.9647 5539.7612 9.5025 -91361.5728 2505.2951 0.0000 0.0000 0.0000 -77063.2107 0.0000 -77063.2107 -77063.2107 0.0000 -4222.9770 -4213.6144 329585.6008 -4222.9770 -4213.6144 PRESSURE: 3759 -4377.55 -88.7568 -44.1828 -88.7568 -4358.51 -3.04723 -44.1828 -3.04723 -3925.15 GPRESSURE: 3759 -4370.06 -87.4416 -45.2699 -88.1201 -4353.79 -3.72444 -45.1055 -2.67476 -3917.06 ENERGY: 3759 2612.4307 3629.2775 5539.7449 9.4561 -91359.0908 2504.7266 0.0000 0.0000 0.0000 -77063.4548 0.0000 -77063.4548 -77063.4548 0.0000 -4220.4051 -4213.6357 329585.6008 -4220.4051 -4213.6357 PRESSURE: 3760 -4371.3 -88.5882 -43.3405 -88.5882 -4351.25 -3.491 -43.3405 -3.491 -3928 GPRESSURE: 3760 -4367.54 -87.4067 -45.2926 -87.1065 -4352.54 -4.15169 -44.0555 -1.70224 -3921.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3760 2611.2234 3628.4652 5539.7453 9.4029 -91354.1807 2503.7116 0.0000 0.0000 0.0000 -77061.6323 0.0000 -77061.6323 -77061.6323 0.0000 -4216.8528 -4213.8095 329585.6008 -4216.8528 -4213.8095 LINE MINIMIZER BRACKET: DX 0.000613346 0.00122669 DU -0.244176 1.82254 DUDX -1043.69 201.953 2702.51 PRESSURE: 3761 -4378.16 -88.7702 -44.2368 -88.7702 -4359.2 -3.00754 -44.2368 -3.00754 -3925.02 GPRESSURE: 3761 -4370.26 -87.4371 -45.2477 -88.1985 -4353.88 -3.68778 -45.1723 -2.7553 -3916.72 ENERGY: 3761 2612.6302 3629.3801 5539.7469 9.4630 -91359.5010 2504.8195 0.0000 0.0000 0.0000 -77063.4613 0.0000 -77063.4613 -77063.4613 0.0000 -4220.7935 -4213.6209 329585.6008 -4220.7935 -4213.6209 LINE MINIMIZER BRACKET: DX 0.000510133 0.000103213 DU -0.250681 0.00650498 DUDX -1043.69 -7.80072 201.953 PRESSURE: 3762 -4378.09 -88.776 -44.2318 -88.776 -4359.13 -3.00623 -44.2318 -3.00623 -3925.04 GPRESSURE: 3762 -4370.23 -87.4449 -45.2505 -88.1983 -4353.88 -3.68634 -45.1669 -2.74193 -3916.76 ENERGY: 3762 2612.6095 3629.3696 5539.7467 9.4623 -91359.4591 2504.8102 0.0000 0.0000 0.0000 -77063.4608 0.0000 -77063.4608 -77063.4608 0.0000 -4220.7529 -4213.6209 329585.6008 -4220.7529 -4213.6209 LINE MINIMIZER BRACKET: DX 0.000510133 1.03213e-05 DU -0.250681 0.000504182 DUDX -1043.69 -7.80072 13.1451 PRESSURE: 3763 -4378.15 -88.7705 -44.2366 -88.7705 -4359.19 -3.00376 -44.2366 -3.00376 -3925.02 GPRESSURE: 3763 -4370.25 -87.4376 -45.2483 -88.1983 -4353.88 -3.68413 -45.172 -2.75033 -3916.72 ENERGY: 3763 2612.6281 3629.3790 5539.7469 9.4629 -91359.4951 2504.8186 0.0000 0.0000 0.0000 -77063.4596 0.0000 -77063.4596 -77063.4596 0.0000 -4220.7874 -4213.6188 329585.6008 -4220.7874 -4213.6188 LINE MINIMIZER BRACKET: DX 0.000510133 1.03213e-06 DU -0.250681 0.00176321 DUDX -1043.69 -7.80072 -5.69344 PRESSURE: 3764 -4378.16 -88.7702 -44.2368 -88.7702 -4359.2 -3.00754 -44.2368 -3.00754 -3925.02 GPRESSURE: 3764 -4370.26 -87.4371 -45.2477 -88.1986 -4353.88 -3.68779 -45.1723 -2.7553 -3916.72 ENERGY: 3764 2612.6302 3629.3801 5539.7469 9.4630 -91359.5010 2504.8195 0.0000 0.0000 0.0000 -77063.4613 0.0000 -77063.4613 -77063.4613 0.0000 -4220.7935 -4213.6209 329585.6008 -4220.7935 -4213.6209 LINE MINIMIZER REDUCING GRADIENT FROM 2453.98 TO 2.45398 PRESSURE: 3765 -4370.74 -92.032 -44.561 -92.032 -4352.36 -3.40926 -44.561 -3.40926 -3911.08 GPRESSURE: 3765 -4369.01 -91.2089 -45.7053 -91.876 -4354.5 -2.70949 -45.3707 -1.34847 -3910.31 ENERGY: 3765 2610.2745 3628.2800 5539.6797 9.4136 -91356.2898 2504.2365 0.0000 0.0000 0.0000 -77064.4054 0.0000 -77064.4054 -77064.4054 0.0000 -4211.3935 -4211.2720 329585.6008 -4211.3935 -4211.2720 PRESSURE: 3766 -4363.98 -95.3399 -44.8307 -95.3399 -4346.12 -3.8377 -44.8307 -3.8377 -3897.83 GPRESSURE: 3766 -4367.93 -94.9845 -46.089 -95.5636 -4355.21 -1.76312 -45.49 0.0195015 -3904.07 ENERGY: 3766 2608.5906 3627.3868 5539.6222 9.3789 -91353.1616 2503.6938 0.0000 0.0000 0.0000 -77064.4893 0.0000 -77064.4893 -77064.4893 0.0000 -4202.6438 -4209.0678 329585.6008 -4202.6438 -4209.0678 PRESSURE: 3767 -4352.05 -102.035 -45.4113 -102.035 -4335.29 -4.66878 -45.4113 -4.66878 -3872.75 GPRESSURE: 3767 -4365.84 -102.51 -46.8447 -102.897 -4356.72 0.129816 -45.7159 2.73955 -3891.54 ENERGY: 3767 2607.2399 3626.2205 5539.5365 9.3525 -91346.8132 2502.7336 0.0000 0.0000 0.0000 -77061.7303 0.0000 -77061.7303 -77061.7303 0.0000 -4186.6928 -4204.7033 329585.6008 -4186.6928 -4204.7033 LINE MINIMIZER BRACKET: DX 0.000587427 0.00117485 DU -0.0838798 2.75901 DUDX -889.636 676.633 3818.21 PRESSURE: 3768 -4366.69 -93.9715 -44.7142 -93.9715 -4348.65 -3.66688 -44.7142 -3.66688 -3903.25 GPRESSURE: 3768 -4368.36 -93.4293 -45.9294 -94.0448 -4354.93 -2.16057 -45.4362 -0.549414 -3906.65 ENERGY: 3768 2609.2044 3627.7305 5539.6448 9.3915 -91354.4600 2503.9129 0.0000 0.0000 0.0000 -77064.5759 0.0000 -77064.5759 -77064.5759 0.0000 -4206.1974 -4209.9794 329585.6008 -4206.1974 -4209.9794 LINE MINIMIZER BRACKET: DX 0.000344896 0.000242531 DU -0.170503 0.0866232 DUDX -889.636 29.825 676.633 PRESSURE: 3769 -4367.1 -93.7715 -44.6881 -93.7715 -4349 -3.63909 -44.6881 -3.63909 -3904.03 GPRESSURE: 3769 -4368.43 -93.2016 -45.8962 -93.8218 -4354.87 -2.21316 -45.4195 -0.627394 -3907.02 ENERGY: 3769 2609.3010 3627.7823 5539.6481 9.3935 -91354.6423 2503.9446 0.0000 0.0000 0.0000 -77064.5728 0.0000 -77064.5728 -77064.5728 0.0000 -4206.7076 -4210.1070 329585.6008 -4206.7076 -4210.1070 LINE MINIMIZER BRACKET: DX 3.44896e-05 0.000242531 DU -0.00309124 0.0866232 DUDX -62.1181 29.825 676.633 PRESSURE: 3770 -4366.74 -93.9436 -44.7104 -93.9436 -4348.69 -3.66129 -44.7104 -3.66129 -3903.35 GPRESSURE: 3770 -4368.36 -93.398 -45.9247 -94.0143 -4354.92 -2.16513 -45.4336 -0.55711 -3906.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3770 2609.2163 3627.7369 5539.6452 9.3917 -91354.4836 2503.9169 0.0000 0.0000 0.0000 -77064.5765 0.0000 -77064.5765 -77064.5765 0.0000 -4206.2619 -4209.9963 329585.6008 -4206.2619 -4209.9963 LINE MINIMIZER BRACKET: DX 3.01839e-05 4.30567e-06 DU -0.00367563 0.000584386 DUDX -62.1181 18.3365 29.825 PRESSURE: 3771 -4366.78 -93.9266 -44.7095 -93.9266 -4348.73 -3.66075 -44.7095 -3.66075 -3903.42 GPRESSURE: 3771 -4368.37 -93.3786 -45.9232 -93.9956 -4354.92 -2.17152 -45.4338 -0.565879 -3906.74 ENERGY: 3771 2609.2247 3627.7414 5539.6455 9.3919 -91354.5022 2503.9196 0.0000 0.0000 0.0000 -77064.5791 0.0000 -77064.5791 -77064.5791 0.0000 -4206.3097 -4210.0106 329585.6008 -4206.3097 -4210.0106 LINE MINIMIZER BRACKET: DX 2.71655e-05 3.01839e-06 DU -0.00620965 0.00253402 DUDX -62.1181 10.2978 18.3365 PRESSURE: 3772 -4366.81 -93.9094 -44.709 -93.9094 -4348.76 -3.65821 -44.709 -3.65821 -3903.48 GPRESSURE: 3772 -4368.38 -93.3594 -45.9223 -93.9767 -4354.92 -2.17574 -45.4339 -0.571459 -3906.76 ENERGY: 3772 2609.2323 3627.7455 5539.6457 9.3920 -91354.5171 2503.9221 0.0000 0.0000 0.0000 -77064.5794 0.0000 -77064.5794 -77064.5794 0.0000 -4206.3505 -4210.0213 329585.6008 -4206.3505 -4210.0213 LINE MINIMIZER BRACKET: DX 2.4449e-05 2.71655e-06 DU -0.00655842 0.000348775 DUDX -62.1181 3.06057 10.2978 PRESSURE: 3773 -4366.84 -93.898 -44.7048 -93.898 -4348.79 -3.65545 -44.7048 -3.65545 -3903.54 GPRESSURE: 3773 -4368.38 -93.346 -45.9173 -93.9637 -4354.92 -2.17809 -45.4303 -0.576518 -3906.79 ENERGY: 3773 2609.2391 3627.7492 5539.6460 9.3922 -91354.5311 2503.9244 0.0000 0.0000 0.0000 -77064.5803 0.0000 -77064.5803 -77064.5803 0.0000 -4206.3879 -4210.0313 329585.6008 -4206.3879 -4210.0313 LINE MINIMIZER BRACKET: DX 2.20041e-05 2.4449e-06 DU -0.00742148 0.000863059 DUDX -62.1181 -3.45951 3.06057 PRESSURE: 3774 -4366.84 -93.8983 -44.7053 -93.8983 -4348.78 -3.65585 -44.7053 -3.65585 -3903.53 GPRESSURE: 3774 -4368.38 -93.3467 -45.9179 -93.9641 -4354.92 -2.17795 -45.4307 -0.576138 -3906.79 ENERGY: 3774 2609.2384 3627.7488 5539.6460 9.3922 -91354.5291 2503.9242 0.0000 0.0000 0.0000 -77064.5796 0.0000 -77064.5796 -77064.5796 0.0000 -4206.3834 -4210.0296 329585.6008 -4206.3834 -4210.0296 LINE MINIMIZER BRACKET: DX 2.20041e-05 2.4449e-07 DU -0.00742148 0.000705518 DUDX -62.1181 -3.45951 -2.80637 PRESSURE: 3775 -4366.84 -93.898 -44.7048 -93.898 -4348.79 -3.65545 -44.7048 -3.65545 -3903.54 GPRESSURE: 3775 -4368.38 -93.346 -45.9173 -93.9636 -4354.92 -2.17809 -45.4303 -0.576522 -3906.79 ENERGY: 3775 2609.2391 3627.7492 5539.6460 9.3922 -91354.5311 2503.9244 0.0000 0.0000 0.0000 -77064.5803 0.0000 -77064.5803 -77064.5803 0.0000 -4206.3879 -4210.0313 329585.6008 -4206.3879 -4210.0313 LINE MINIMIZER REDUCING GRADIENT FROM 2405.22 TO 2.40522 PRESSURE: 3776 -4370.95 -93.0191 -43.4779 -93.0191 -4352.3 -5.46886 -43.4779 -5.46886 -3908.18 GPRESSURE: 3776 -4370.27 -93.483 -44.1609 -93.6788 -4356.21 -3.41697 -44.0986 -1.61414 -3910.55 ENERGY: 3776 2609.9254 3627.8118 5539.5834 9.3988 -91356.0290 2503.7544 0.0000 0.0000 0.0000 -77065.5553 0.0000 -77065.5553 -77065.5553 0.0000 -4210.4766 -4212.3418 329585.6008 -4210.4766 -4212.3418 PRESSURE: 3777 -4375.57 -92.1252 -42.2868 -92.1252 -4356.39 -7.2719 -42.2868 -7.2719 -3913.46 GPRESSURE: 3777 -4372.16 -93.5693 -42.4057 -93.3438 -4357.57 -4.64396 -42.7751 -2.653 -3914.44 ENERGY: 3777 2611.1113 3628.0694 5539.5324 9.4211 -91357.5661 2503.6219 0.0000 0.0000 0.0000 -77065.8101 0.0000 -77065.8101 -77065.8101 0.0000 -4215.1379 -4214.7258 329585.6008 -4215.1379 -4214.7258 PRESSURE: 3778 -4386.78 -90.4373 -39.9545 -90.4373 -4366.32 -10.8137 -39.9545 -10.8137 -3925.71 GPRESSURE: 3778 -4376.45 -93.7498 -38.8708 -92.6591 -4360.54 -7.0461 -40.0966 -4.69631 -3922.44 ENERGY: 3778 2614.9860 3629.1699 5539.4648 9.5130 -91360.8380 2503.4734 0.0000 0.0000 0.0000 -77064.2308 0.0000 -77064.2308 -77064.2308 0.0000 -4226.2691 -4219.8075 329585.6008 -4226.2691 -4219.8075 LINE MINIMIZER BRACKET: DX 0.000587374 0.00117475 DU -0.25481 1.57924 DUDX -1151.5 105.899 2633.62 PRESSURE: 3779 -4375.09 -92.204 -42.3966 -92.204 -4355.95 -7.0893 -42.3966 -7.0893 -3912.91 GPRESSURE: 3779 -4371.98 -93.5507 -42.5731 -93.3673 -4357.43 -4.51886 -42.8993 -2.54631 -3914.05 ENERGY: 3779 2610.9702 3628.0348 5539.5370 9.4182 -91357.4132 2503.6334 0.0000 0.0000 0.0000 -77065.8197 0.0000 -77065.8197 -77065.8197 0.0000 -4214.6491 -4214.4875 329585.6008 -4214.6491 -4214.4875 LINE MINIMIZER BRACKET: DX 0.000528637 5.87374e-05 DU -0.264399 0.00958886 DUDX -1151.5 -20.036 105.899 PRESSURE: 3780 -4375.13 -92.1922 -42.3841 -92.1922 -4355.99 -7.1081 -42.3841 -7.1081 -3912.95 GPRESSURE: 3780 -4371.99 -93.5493 -42.5551 -93.3607 -4357.44 -4.5319 -42.8851 -2.55796 -3914.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3780 2610.9841 3628.0382 5539.5365 9.4184 -91357.4229 2503.6322 0.0000 0.0000 0.0000 -77065.8134 0.0000 -77065.8134 -77065.8134 0.0000 -4214.6911 -4214.5045 329585.6008 -4214.6911 -4214.5045 LINE MINIMIZER BRACKET: DX 0.000528637 5.87374e-06 DU -0.264399 0.00624528 DUDX -1151.5 -20.036 -7.42051 PRESSURE: 3781 -4375.09 -92.204 -42.3966 -92.204 -4355.95 -7.0893 -42.3966 -7.0893 -3912.91 GPRESSURE: 3781 -4371.98 -93.5507 -42.5731 -93.3673 -4357.43 -4.51886 -42.8993 -2.54631 -3914.05 ENERGY: 3781 2610.9702 3628.0348 5539.5370 9.4182 -91357.4132 2503.6334 0.0000 0.0000 0.0000 -77065.8197 0.0000 -77065.8197 -77065.8197 0.0000 -4214.6491 -4214.4875 329585.6008 -4214.6491 -4214.4875 LINE MINIMIZER REDUCING GRADIENT FROM 2235.1 TO 2.2351 PRESSURE: 3782 -4379.13 -91.6115 -43.8841 -91.6115 -4361.94 -4.19318 -43.8841 -4.19318 -3922.35 GPRESSURE: 3782 -4371.5 -93.6613 -43.7904 -92.2688 -4356 -3.13825 -44.3111 -1.40087 -3916.04 ENERGY: 3782 2613.2396 3628.8432 5539.4949 9.4348 -91361.3746 2503.5473 0.0000 0.0000 0.0000 -77066.8147 0.0000 -77066.8147 -77066.8147 0.0000 -4221.1415 -4214.5150 329585.6008 -4221.1415 -4214.5150 PRESSURE: 3783 -4383.67 -91.0432 -45.3472 -91.0432 -4368.4 -1.3257 -45.3472 -1.3257 -3932.23 GPRESSURE: 3783 -4371.07 -93.7629 -44.9573 -91.1547 -4354.57 -1.79198 -45.6726 -0.289735 -3918.02 ENERGY: 3783 2616.0761 3629.8234 5539.4625 9.4611 -91365.3115 2503.4950 0.0000 0.0000 0.0000 -77066.9934 0.0000 -77066.9934 -77066.9934 0.0000 -4228.1024 -4214.5542 329585.6008 -4228.1024 -4214.5542 PRESSURE: 3784 -4394.46 -89.9953 -48.3047 -89.9953 -4382.91 4.39926 -48.3047 4.39926 -3953.82 GPRESSURE: 3784 -4370.54 -93.9631 -47.2424 -88.9075 -4351.91 0.865886 -48.3512 1.87977 -3922.47 ENERGY: 3784 2623.4529 3632.2997 5539.4267 9.5423 -91373.3684 2503.4949 0.0000 0.0000 0.0000 -77065.1520 0.0000 -77065.1520 -77065.1520 0.0000 -4243.7293 -4214.9721 329585.6008 -4243.7293 -4214.9721 LINE MINIMIZER BRACKET: DX 0.000604403 0.00120881 DU -0.178762 1.84148 DUDX -958.778 319.911 2887.44 PRESSURE: 3785 -4382.45 -91.1857 -44.9625 -91.1857 -4366.67 -2.06141 -44.9625 -2.06141 -3929.61 GPRESSURE: 3785 -4371.18 -93.7335 -44.6511 -91.4428 -4354.93 -2.13299 -45.3178 -0.567994 -3917.49 ENERGY: 3785 2615.2846 3629.5522 5539.4700 9.4533 -91364.2846 2503.5053 0.0000 0.0000 0.0000 -77067.0191 0.0000 -77067.0191 -77067.0191 0.0000 -4226.2414 -4214.5358 329585.6008 -4226.2414 -4214.5358 LINE MINIMIZER BRACKET: DX 0.000447377 0.000157026 DU -0.204395 0.0256325 DUDX -958.778 -12.5606 319.911 PRESSURE: 3786 -4382.57 -91.1682 -44.9999 -91.1682 -4366.84 -1.97916 -44.9999 -1.97916 -3929.87 GPRESSURE: 3786 -4371.17 -93.7336 -44.6807 -91.4102 -4354.89 -2.08977 -45.3523 -0.531329 -3917.55 ENERGY: 3786 2615.3620 3629.5788 5539.4692 9.4541 -91364.3863 2503.5042 0.0000 0.0000 0.0000 -77067.0179 0.0000 -77067.0179 -77067.0179 0.0000 -4226.4248 -4214.5364 329585.6008 -4226.4248 -4214.5364 LINE MINIMIZER BRACKET: DX 0.000447377 1.57026e-05 DU -0.204395 0.00111825 DUDX -958.778 -12.5606 20.6245 PRESSURE: 3787 -4382.46 -91.185 -44.967 -91.185 -4366.69 -2.05348 -44.967 -2.05348 -3929.63 GPRESSURE: 3787 -4371.18 -93.7343 -44.6548 -91.4404 -4354.93 -2.12869 -45.3221 -0.564528 -3917.5 ENERGY: 3787 2615.2923 3629.5549 5539.4699 9.4534 -91364.2929 2503.5052 0.0000 0.0000 0.0000 -77067.0171 0.0000 -77067.0171 -77067.0171 0.0000 -4226.2575 -4214.5336 329585.6008 -4226.2575 -4214.5336 LINE MINIMIZER BRACKET: DX 0.000447377 1.57026e-06 DU -0.204395 0.00192176 DUDX -958.778 -12.5606 -9.24494 PRESSURE: 3788 -4382.45 -91.1857 -44.9625 -91.1857 -4366.67 -2.06141 -44.9625 -2.06141 -3929.61 GPRESSURE: 3788 -4371.18 -93.7335 -44.6512 -91.4428 -4354.93 -2.13299 -45.3178 -0.567996 -3917.49 ENERGY: 3788 2615.2846 3629.5522 5539.4700 9.4533 -91364.2845 2503.5053 0.0000 0.0000 0.0000 -77067.0191 0.0000 -77067.0191 -77067.0191 0.0000 -4226.2414 -4214.5358 329585.6008 -4226.2414 -4214.5358 LINE MINIMIZER REDUCING GRADIENT FROM 2652.75 TO 2.65275 PRESSURE: 3789 -4382.12 -91.3162 -44.7273 -91.3162 -4366.89 -1.66628 -44.7273 -1.66628 -3923.44 GPRESSURE: 3789 -4374.5 -93.264 -44.6497 -90.1611 -4356.12 -2.52368 -44.881 -1.18185 -3911.33 ENERGY: 3789 2615.1204 3629.9384 5539.4317 9.4702 -91365.3503 2503.2836 0.0000 0.0000 0.0000 -77068.1059 0.0000 -77068.1059 -77068.1059 0.0000 -4224.1533 -4213.9822 329585.6008 -4224.1533 -4213.9822 PRESSURE: 3790 -4382.33 -91.4277 -44.525 -91.4277 -4367.74 -1.19312 -44.525 -1.19312 -3917.86 GPRESSURE: 3790 -4377.81 -92.744 -44.6543 -88.8239 -4357.39 -2.84875 -44.4499 -1.72879 -3905.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3790 2615.5556 3630.5155 5539.4038 9.5009 -91366.4152 2503.1015 0.0000 0.0000 0.0000 -77068.3380 0.0000 -77068.3380 -77068.3380 0.0000 -4222.6432 -4213.4699 329585.6008 -4222.6432 -4213.4699 PRESSURE: 3791 -4384.6 -91.8353 -44.2246 -91.8353 -4371.13 -0.371619 -44.2246 -0.371619 -3908.53 GPRESSURE: 3791 -4384.69 -91.7916 -44.6733 -86.2358 -4360.04 -3.65544 -43.6133 -2.99983 -3893.21 ENERGY: 3791 2618.2246 3632.2436 5539.3789 9.6027 -91368.6004 2502.8600 0.0000 0.0000 0.0000 -77066.2905 0.0000 -77066.2905 -77066.2905 0.0000 -4221.4210 -4212.6487 329585.6008 -4221.4210 -4212.6487 LINE MINIMIZER BRACKET: DX 0.000548074 0.00109615 DU -0.232045 2.04744 DUDX -1136.49 381.662 3427.8 PRESSURE: 3792 -4382.16 -91.3821 -44.5618 -91.3821 -4367.51 -1.3107 -44.5618 -1.3107 -3919.13 GPRESSURE: 3792 -4376.95 -92.8521 -44.6451 -89.1233 -4357.1 -2.77755 -44.5434 -1.60359 -3906.66 ENERGY: 3792 2615.3982 3630.3614 5539.4095 9.4924 -91366.1470 2503.1410 0.0000 0.0000 0.0000 -77068.3445 0.0000 -77068.3445 -77068.3445 0.0000 -4222.9304 -4213.5694 329585.6008 -4222.9304 -4213.5694 LINE MINIMIZER BRACKET: DX 0.000418156 0.000129918 DU -0.238546 0.00650106 DUDX -1136.49 21.5795 381.662 PRESSURE: 3793 -4382.15 -91.3786 -44.5773 -91.3786 -4367.44 -1.34146 -44.5773 -1.34146 -3919.57 GPRESSURE: 3793 -4376.72 -92.899 -44.6457 -89.231 -4357.01 -2.7474 -44.5767 -1.55669 -3907.15 ENERGY: 3793 2615.3548 3630.3141 5539.4114 9.4898 -91366.0817 2503.1542 0.0000 0.0000 0.0000 -77068.3573 0.0000 -77068.3573 -77068.3573 0.0000 -4223.0543 -4213.6279 329585.6008 -4223.0543 -4213.6279 LINE MINIMIZER BRACKET: DX 0.000376341 4.18156e-05 DU -0.251392 0.012846 DUDX -1136.49 -94.2951 21.5795 PRESSURE: 3794 -4382.15 -91.3787 -44.5761 -91.3787 -4367.45 -1.33857 -44.5761 -1.33857 -3919.53 GPRESSURE: 3794 -4376.75 -92.8932 -44.6463 -89.2178 -4357.03 -2.75174 -44.5734 -1.56296 -3907.1 ENERGY: 3794 2615.3597 3630.3196 5539.4112 9.4901 -91366.0916 2503.1527 0.0000 0.0000 0.0000 -77068.3584 0.0000 -77068.3584 -77068.3584 0.0000 -4223.0423 -4213.6238 329585.6008 -4223.0423 -4213.6238 LINE MINIMIZER BRACKET: DX 4.91032e-06 3.69053e-05 DU -0.00104239 0.0138884 DUDX -94.2951 -80.6829 21.5795 PRESSURE: 3795 -4382.15 -91.3808 -44.5759 -91.3808 -4367.46 -1.33376 -44.5759 -1.33376 -3919.49 GPRESSURE: 3795 -4376.76 -92.8911 -44.6475 -89.2104 -4357.04 -2.7522 -44.571 -1.56529 -3907.05 ENERGY: 3795 2615.3634 3630.3238 5539.4110 9.4903 -91366.0974 2503.1515 0.0000 0.0000 0.0000 -77068.3574 0.0000 -77068.3574 -77068.3574 0.0000 -4223.0313 -4213.6186 329585.6008 -4223.0313 -4213.6186 LINE MINIMIZER BRACKET: DX 4.91032e-06 3.69053e-06 DU -0.00104239 0.000967366 DUDX -94.2951 -80.6829 -70.4553 PRESSURE: 3796 -4382.15 -91.3787 -44.5761 -91.3787 -4367.45 -1.33857 -44.5761 -1.33857 -3919.53 GPRESSURE: 3796 -4376.75 -92.8932 -44.6463 -89.2178 -4357.03 -2.75174 -44.5734 -1.56296 -3907.1 ENERGY: 3796 2615.3597 3630.3196 5539.4112 9.4901 -91366.0916 2503.1527 0.0000 0.0000 0.0000 -77068.3583 0.0000 -77068.3583 -77068.3583 0.0000 -4223.0423 -4213.6238 329585.6008 -4223.0423 -4213.6238 LINE MINIMIZER REDUCING GRADIENT FROM 2399.53 TO 2.39953 PRESSURE: 3797 -4370.5 -92.4833 -44.7803 -92.4833 -4357.68 -1.63977 -44.7803 -1.63977 -3912.44 GPRESSURE: 3797 -4374.87 -93.2264 -45.1567 -89.6057 -4358.19 -1.72921 -44.6487 -0.389325 -3908.73 ENERGY: 3797 2611.9274 3630.0270 5539.4067 9.5222 -91363.3338 2503.0220 0.0000 0.0000 0.0000 -77069.4285 0.0000 -77069.4285 -77069.4285 0.0000 -4213.5419 -4213.9316 329585.6008 -4213.5419 -4213.9316 PRESSURE: 3798 -4359.32 -93.6597 -44.9605 -93.6597 -4348.48 -1.95217 -44.9605 -1.95217 -3905.9 GPRESSURE: 3798 -4372.99 -93.6045 -45.6268 -90.0325 -4359.45 -0.725845 -44.6847 0.755762 -3910.44 ENERGY: 3798 2608.9772 3629.9043 5539.4109 9.5651 -91360.5949 2502.9268 0.0000 0.0000 0.0000 -77069.8106 0.0000 -77069.8106 -77069.8106 0.0000 -4204.5686 -4214.2926 329585.6008 -4204.5686 -4214.2926 PRESSURE: 3799 -4338.49 -96.0632 -45.4543 -96.0632 -4331.55 -2.522 -45.4543 -2.522 -3894.31 GPRESSURE: 3799 -4369.3 -94.3214 -46.641 -90.8369 -4362 1.31675 -44.8374 3.07058 -3913.89 ENERGY: 3799 2604.5236 3630.1688 5539.4455 9.6836 -91355.1049 2502.8470 0.0000 0.0000 0.0000 -77068.4364 0.0000 -77068.4364 -77068.4364 0.0000 -4188.1188 -4215.0613 329585.6008 -4188.1188 -4215.0613 LINE MINIMIZER BRACKET: DX 0.00057917 0.00115834 DU -0.382071 1.37422 DUDX -1213.63 -25.9312 2357.83 PRESSURE: 3800 -4357.17 -93.9034 -45.0218 -93.9034 -4346.71 -2.00937 -45.0218 -2.00937 -3904.66 GPRESSURE: 3800 -4372.65 -93.6835 -45.7436 -90.1206 -4359.71 -0.519631 -44.7145 0.991045 -3910.79 TIMING: 3800 CPU: 37.6944, 0.00974394/step Wall: 37.6944, 0.00974394/step, 0.00054133 hours remaining, 3646.230469 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 2608.4450 3629.9001 5539.4128 9.5750 -91360.0600 2502.9121 0.0000 0.0000 0.0000 -77069.8149 0.0000 -77069.8149 -77069.8149 0.0000 -4202.8496 -4214.3823 329585.6008 -4202.8496 -4214.3823 LINE MINIMIZER BRACKET: DX 0.000115834 0.00104251 DU -0.00432822 1.37855 DUDX -25.9312 211.823 2357.83 PRESSURE: 3801 -4358.09 -93.8013 -45.0013 -93.8013 -4347.46 -1.98311 -45.0013 -1.98311 -3905.19 GPRESSURE: 3801 -4372.8 -93.6514 -45.6997 -90.0848 -4359.59 -0.605055 -44.7078 0.893057 -3910.65 ENERGY: 3801 2608.6688 3629.9011 5539.4120 9.5708 -91360.2884 2502.9181 0.0000 0.0000 0.0000 -77069.8176 0.0000 -77069.8176 -77069.8176 0.0000 -4203.5790 -4214.3452 329585.6008 -4203.5790 -4214.3452 LINE MINIMIZER BRACKET: DX 6.66016e-05 4.92324e-05 DU -0.00700829 0.00268006 DUDX -25.9312 110.817 211.823 PRESSURE: 3802 -4358.4 -93.7714 -44.9875 -93.7714 -4347.72 -1.98215 -44.9875 -1.98215 -3905.38 GPRESSURE: 3802 -4372.84 -93.6457 -45.6775 -90.0782 -4359.55 -0.643118 -44.6987 0.850586 -3910.6 ENERGY: 3802 2608.7473 3629.9017 5539.4117 9.5693 -91360.3660 2502.9203 0.0000 0.0000 0.0000 -77069.8157 0.0000 -77069.8157 -77069.8157 0.0000 -4203.8310 -4214.3302 329585.6008 -4203.8310 -4214.3302 LINE MINIMIZER BRACKET: DX 1.70812e-05 4.92324e-05 DU -0.00190984 0.00268006 DUDX 75.75 110.817 211.823 PRESSURE: 3803 -4358.09 -93.8013 -45.0013 -93.8013 -4347.46 -1.98311 -45.0013 -1.98311 -3905.19 GPRESSURE: 3803 -4372.8 -93.6514 -45.6998 -90.0848 -4359.59 -0.605054 -44.7078 0.89305 -3910.65 ENERGY: 3803 2608.6688 3629.9011 5539.4120 9.5708 -91360.2884 2502.9181 0.0000 0.0000 0.0000 -77069.8176 0.0000 -77069.8176 -77069.8176 0.0000 -4203.5790 -4214.3452 329585.6008 -4203.5790 -4214.3452 LINE MINIMIZER REDUCING GRADIENT FROM 2410.26 TO 2.41026 PRESSURE: 3804 -4355.19 -92.2415 -45.94 -92.2415 -4344.91 -1.40957 -45.94 -1.40957 -3906.04 GPRESSURE: 3804 -4369.58 -92.9124 -47.0538 -89.2053 -4357.94 0.0776439 -45.5739 1.13636 -3912.79 ENERGY: 3804 2608.2884 3630.1502 5539.3776 9.5728 -91360.8907 2502.7493 0.0000 0.0000 0.0000 -77070.7525 0.0000 -77070.7525 -77070.7525 0.0000 -4202.0491 -4213.4349 329585.6008 -4202.0491 -4213.4349 PRESSURE: 3805 -4352.86 -90.6815 -46.9094 -90.6815 -4342.89 -0.828342 -46.9094 -0.828342 -3907.54 GPRESSURE: 3805 -4366.42 -92.1527 -48.4158 -88.2985 -4356.31 0.768474 -46.4462 1.38322 -3915.09 ENERGY: 3805 2608.4410 3630.5584 5539.3515 9.5844 -91361.5280 2502.6175 0.0000 0.0000 0.0000 -77070.9752 0.0000 -77070.9752 -77070.9752 0.0000 -4201.0965 -4212.6078 329585.6008 -4201.0965 -4212.6078 PRESSURE: 3806 -4350.13 -87.517 -48.899 -87.517 -4340.42 0.247207 -48.899 0.247207 -3912.06 GPRESSURE: 3806 -4360.53 -90.5102 -51.1277 -86.3682 -4353.15 2.03579 -48.1868 1.75579 -3919.72 ENERGY: 3806 2610.3486 3631.8521 5539.3245 9.6362 -91362.8652 2502.4711 0.0000 0.0000 0.0000 -77069.2326 0.0000 -77069.2326 -77069.2326 0.0000 -4200.8692 -4211.1320 329585.6008 -4200.8692 -4211.1320 LINE MINIMIZER BRACKET: DX 0.000549696 0.00109939 DU -0.222679 1.74256 DUDX -1090.59 232.95 2894.11 PRESSURE: 3807 -4353.24 -90.9482 -46.7446 -90.9482 -4343.21 -0.948343 -46.7446 -0.948343 -3907.23 GPRESSURE: 3807 -4366.98 -92.2771 -48.1819 -88.4473 -4356.6 0.62894 -46.2998 1.32629 -3914.67 ENERGY: 3807 2608.3733 3630.4720 5539.3556 9.5816 -91361.4065 2502.6388 0.0000 0.0000 0.0000 -77070.9852 0.0000 -77070.9852 -77070.9852 0.0000 -4201.2244 -4212.7503 329585.6008 -4201.2244 -4212.7503 LINE MINIMIZER BRACKET: DX 0.000449349 0.000100347 DU -0.23271 0.0100309 DUDX -1090.59 -8.99377 232.95 PRESSURE: 3808 -4353.2 -90.9243 -46.7635 -90.9243 -4343.17 -0.935076 -46.7635 -0.935076 -3907.26 GPRESSURE: 3808 -4366.93 -92.2678 -48.2078 -88.4351 -4356.56 0.644022 -46.317 1.33301 -3914.71 ENERGY: 3808 2608.3793 3630.4804 5539.3552 9.5818 -91361.4185 2502.6366 0.0000 0.0000 0.0000 -77070.9852 0.0000 -77070.9852 -77070.9852 0.0000 -4201.2106 -4212.7358 329585.6008 -4201.2106 -4212.7358 LINE MINIMIZER BRACKET: DX 0.000449349 1.00347e-05 DU -0.23271 1.47468e-05 DUDX -1090.59 -8.99377 15.2285 LINE MINIMIZER REDUCING GRADIENT FROM 2664.96 TO 2.66496 PRESSURE: 3809 -4366.65 -89.1201 -44.421 -89.1201 -4354.25 -2.81617 -44.421 -2.81617 -3912.51 GPRESSURE: 3809 -4370.9 -91.0796 -45.8187 -87.19 -4358.07 -2.42615 -43.8862 -2.62494 -3912.8 ENERGY: 3809 2611.1247 3631.1882 5539.2916 9.5507 -91365.6446 2502.5099 0.0000 0.0000 0.0000 -77071.9795 0.0000 -77071.9795 -77071.9795 0.0000 -4211.1380 -4213.9239 329585.6008 -4211.1380 -4213.9239 PRESSURE: 3810 -4380.61 -87.3513 -42.1372 -87.3513 -4365.89 -4.73673 -42.1372 -4.73673 -3918.33 GPRESSURE: 3810 -4374.85 -89.9 -43.4636 -85.9548 -4359.61 -5.54372 -41.4883 -6.62658 -3910.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3810 2614.4955 3632.0859 5539.2386 9.5323 -91369.8492 2502.4229 0.0000 0.0000 0.0000 -77072.0739 0.0000 -77072.0739 -77072.0739 0.0000 -4221.6113 -4215.1323 329585.6008 -4221.6113 -4215.1323 PRESSURE: 3811 -4410.5 -83.9357 -37.5329 -83.9357 -4391.02 -8.5797 -37.5329 -8.5797 -3931.89 GPRESSURE: 3811 -4383.1 -87.5924 -38.6487 -83.5246 -4362.99 -11.7933 -36.5853 -14.6766 -3907.54 ENERGY: 3811 2623.1169 3634.4517 5539.1645 9.5333 -91378.4352 2502.3759 0.0000 0.0000 0.0000 -77069.7928 0.0000 -77069.7928 -77069.7928 0.0000 -4244.4718 -4217.8781 329585.6008 -4244.4718 -4217.8781 LINE MINIMIZER BRACKET: DX 0.000530409 0.00106082 DU -0.0944157 2.28111 DUDX -1054.65 560.281 3808.8 PRESSURE: 3812 -4375.28 -88.022 -42.9945 -88.022 -4361.42 -4.00348 -42.9945 -4.00348 -3916.05 GPRESSURE: 3812 -4373.38 -90.3493 -44.3481 -86.4254 -4359.03 -4.35626 -42.3932 -5.10324 -3911.64 ENERGY: 3812 2613.1428 3631.7229 5539.2575 9.5378 -91368.2633 2502.4512 0.0000 0.0000 0.0000 -77072.1511 0.0000 -77072.1511 -77072.1511 0.0000 -4217.5813 -4214.6810 329585.6008 -4217.5813 -4214.6810 LINE MINIMIZER BRACKET: DX 0.000329147 0.000201262 DU -0.171663 0.0772469 DUDX -1054.65 -53.1221 560.281 PRESSURE: 3813 -4375.81 -87.9487 -42.9156 -87.9487 -4361.88 -4.08576 -42.9156 -4.08576 -3916.29 GPRESSURE: 3813 -4373.53 -90.298 -44.2663 -86.3728 -4359.1 -4.4845 -42.3105 -5.26472 -3911.59 ENERGY: 3813 2613.2740 3631.7580 5539.2555 9.5372 -91368.4315 2502.4481 0.0000 0.0000 0.0000 -77072.1587 0.0000 -77072.1587 -77072.1587 0.0000 -4217.9919 -4214.7370 329585.6008 -4217.9919 -4214.7370 LINE MINIMIZER BRACKET: DX 2.01262e-05 0.000181136 DU -0.00755996 0.0848069 DUDX -53.1221 8.21046 560.281 PRESSURE: 3814 -4375.76 -87.9536 -42.9238 -87.9536 -4361.82 -4.07503 -42.9238 -4.07503 -3916.26 GPRESSURE: 3814 -4373.51 -90.3007 -44.2746 -86.3758 -4359.09 -4.46913 -42.3192 -5.24594 -3911.59 ENERGY: 3814 2613.2608 3631.7545 5539.2557 9.5373 -91368.4123 2502.4484 0.0000 0.0000 0.0000 -77072.1556 0.0000 -77072.1556 -77072.1556 0.0000 -4217.9480 -4214.7284 329585.6008 -4217.9480 -4214.7284 LINE MINIMIZER BRACKET: DX 2.01262e-06 0.000181136 DU -0.00307671 0.0848069 DUDX 2.06837 8.21046 560.281 PRESSURE: 3815 -4375.81 -87.9487 -42.9156 -87.9487 -4361.88 -4.08576 -42.9156 -4.08576 -3916.29 GPRESSURE: 3815 -4373.53 -90.298 -44.2663 -86.3728 -4359.1 -4.48449 -42.3105 -5.26473 -3911.59 ENERGY: 3815 2613.2740 3631.7580 5539.2555 9.5372 -91368.4315 2502.4481 0.0000 0.0000 0.0000 -77072.1587 0.0000 -77072.1587 -77072.1587 0.0000 -4217.9919 -4214.7370 329585.6008 -4217.9919 -4214.7370 LINE MINIMIZER REDUCING GRADIENT FROM 2235.9 TO 2.2359 PRESSURE: 3816 -4381.15 -89.8534 -42.2452 -89.8534 -4368.76 -1.67761 -42.2452 -1.67761 -3923.4 GPRESSURE: 3816 -4373.44 -91.7059 -42.943 -87.7863 -4361.49 -2.13182 -41.6926 -3.26266 -3914.42 ENERGY: 3816 2614.1915 3631.8308 5539.2143 9.5038 -91370.3688 2502.5502 0.0000 0.0000 0.0000 -77073.0782 0.0000 -77073.0782 -77073.0782 0.0000 -4224.4356 -4216.4517 329585.6008 -4224.4356 -4216.4517 PRESSURE: 3817 -4387.03 -91.7036 -41.6355 -91.7036 -4376.22 0.737983 -41.6355 0.737983 -3931.08 GPRESSURE: 3817 -4373.47 -93.0415 -41.6656 -89.1291 -4364.04 0.222805 -41.1217 -1.26472 -3917.37 ENERGY: 3817 2615.5706 3632.0622 5539.1810 9.4795 -91372.3909 2502.6856 0.0000 0.0000 0.0000 -77073.4120 0.0000 -77073.4120 -77073.4120 0.0000 -4231.4419 -4218.2954 329585.6008 -4231.4419 -4218.2954 PRESSURE: 3818 -4400.54 -95.5256 -40.3448 -95.5256 -4392.37 5.65917 -40.3448 5.65917 -3947.72 GPRESSURE: 3818 -4373.93 -95.7793 -38.9849 -91.8798 -4369.11 5.01042 -39.8594 2.79184 -3923.29 ENERGY: 3818 2619.7156 3633.0000 5539.1383 9.4582 -91376.4710 2503.0635 0.0000 0.0000 0.0000 -77072.0953 0.0000 -77072.0953 -77072.0953 0.0000 -4246.8788 -4222.1100 329585.6008 -4246.8788 -4222.1100 LINE MINIMIZER BRACKET: DX 0.00057479 0.00114958 DU -0.333814 1.31669 DUDX -1103.92 31.0953 2313.84 PRESSURE: 3819 -4386.43 -91.5308 -41.692 -91.5308 -4375.43 0.497222 -41.692 0.497222 -3930.32 GPRESSURE: 3819 -4373.47 -92.9215 -41.7892 -89.0087 -4363.77 -0.0132097 -41.1747 -1.46332 -3917.11 ENERGY: 3819 2615.4119 3632.0319 5539.1840 9.4815 -91372.1959 2502.6705 0.0000 0.0000 0.0000 -77073.4160 0.0000 -77073.4160 -77073.4160 0.0000 -4230.7289 -4218.1184 329585.6008 -4230.7289 -4218.1184 LINE MINIMIZER BRACKET: DX 0.000517311 5.7479e-05 DU -0.337844 0.00402984 DUDX -1103.92 -82.5609 31.0953 PRESSURE: 3820 -4386.61 -91.5822 -41.6783 -91.5822 -4375.65 0.559718 -41.6783 0.559718 -3930.53 GPRESSURE: 3820 -4373.48 -92.9579 -41.7578 -89.0459 -4363.86 0.0475123 -41.1612 -1.41194 -3917.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3820 2615.4543 3632.0399 5539.1831 9.4810 -91372.2564 2502.6746 0.0000 0.0000 0.0000 -77073.4235 0.0000 -77073.4235 -77073.4235 0.0000 -4230.9304 -4218.1758 329585.6008 -4230.9304 -4218.1758 LINE MINIMIZER BRACKET: DX 1.55417e-05 4.19373e-05 DU -0.00743006 0.0114599 DUDX -82.5609 -51.8468 31.0953 PRESSURE: 3821 -4386.65 -91.5971 -41.6762 -91.5971 -4375.71 0.574834 -41.6762 0.574834 -3930.59 GPRESSURE: 3821 -4373.48 -92.9686 -41.7504 -89.0569 -4363.88 0.0625575 -41.1595 -1.39987 -3917.21 ENERGY: 3821 2615.4658 3632.0421 5539.1829 9.4808 -91372.2710 2502.6757 0.0000 0.0000 0.0000 -77073.4236 0.0000 -77073.4236 -77073.4236 0.0000 -4230.9828 -4218.1891 329585.6008 -4230.9828 -4218.1891 LINE MINIMIZER BRACKET: DX 4.19373e-06 3.77436e-05 DU -9.50854e-05 0.011555 DUDX -51.8468 -43.5484 31.0953 PRESSURE: 3822 -4386.68 -91.6064 -41.6733 -91.6064 -4375.76 0.593365 -41.6733 0.593365 -3930.63 GPRESSURE: 3822 -4373.47 -92.9736 -41.7431 -89.0626 -4363.89 0.0807711 -41.157 -1.3839 -3917.22 ENERGY: 3822 2615.4762 3632.0441 5539.1827 9.4807 -91372.2809 2502.6767 0.0000 0.0000 0.0000 -77073.4205 0.0000 -77073.4205 -77073.4205 0.0000 -4231.0261 -4218.1975 329585.6008 -4231.0261 -4218.1975 LINE MINIMIZER BRACKET: DX 4.19373e-06 3.77436e-06 DU -9.50854e-05 0.00307167 DUDX -51.8468 -43.5484 -36.0839 PRESSURE: 3823 -4386.65 -91.5971 -41.6762 -91.5971 -4375.71 0.574834 -41.6762 0.574834 -3930.59 GPRESSURE: 3823 -4373.48 -92.9686 -41.7504 -89.0569 -4363.88 0.0625596 -41.1595 -1.39987 -3917.21 ENERGY: 3823 2615.4658 3632.0421 5539.1829 9.4808 -91372.2710 2502.6757 0.0000 0.0000 0.0000 -77073.4236 0.0000 -77073.4236 -77073.4236 0.0000 -4230.9828 -4218.1891 329585.6008 -4230.9828 -4218.1891 LINE MINIMIZER REDUCING GRADIENT FROM 2415.69 TO 2.41569 PRESSURE: 3824 -4382.75 -89.2572 -41.2383 -89.2572 -4369.41 1.28123 -41.2383 1.28123 -3926.94 GPRESSURE: 3824 -4373.82 -91.118 -41.3714 -87.0937 -4363.68 2.28129 -40.7423 0.895645 -3919.2 ENERGY: 3824 2613.0367 3631.1977 5539.1660 9.4679 -91369.8390 2502.5729 0.0000 0.0000 0.0000 -77074.3977 0.0000 -77074.3977 -77074.3977 0.0000 -4226.3674 -4218.9014 329585.6008 -4226.3674 -4218.9014 PRESSURE: 3825 -4379.43 -86.912 -40.8182 -86.912 -4363.6 1.99483 -40.8182 1.99483 -3923.8 GPRESSURE: 3825 -4374.3 -89.2396 -41.0014 -85.1014 -4363.54 4.50439 -40.3253 3.20143 -3921.25 ENERGY: 3825 2611.1324 3630.5214 5539.1570 9.4648 -91367.4434 2502.5089 0.0000 0.0000 0.0000 -77074.6588 0.0000 -77074.6588 -77074.6588 0.0000 -4222.2768 -4219.6942 329585.6008 -4222.2768 -4219.6942 PRESSURE: 3826 -4374.38 -82.4514 -39.9624 -82.4514 -4353.33 3.41984 -39.9624 3.41984 -3918.84 GPRESSURE: 3826 -4375.49 -85.6425 -40.1765 -81.2806 -4363.31 8.93974 -39.4289 7.77754 -3925.29 ENERGY: 3826 2608.9002 3629.6723 5539.1628 9.4886 -91362.6385 2502.5052 0.0000 0.0000 0.0000 -77072.9094 0.0000 -77072.9094 -77072.9094 0.0000 -4215.5190 -4221.3642 329585.6008 -4215.5190 -4221.3642 LINE MINIMIZER BRACKET: DX 0.000552104 0.00110421 DU -0.261091 1.74943 DUDX -1094.16 231.14 2894.83 PRESSURE: 3827 -4379.89 -87.3163 -40.8967 -87.3163 -4364.51 1.8665 -40.8967 1.8665 -3924.29 GPRESSURE: 3827 -4374.17 -89.5682 -41.0697 -85.4493 -4363.54 4.12786 -40.403 2.81081 -3920.92 ENERGY: 3827 2611.4090 3630.6209 5539.1580 9.4646 -91367.8209 2502.5167 0.0000 0.0000 0.0000 -77074.6517 0.0000 -77074.6517 -77074.6517 0.0000 -4222.8968 -4219.5439 329585.6008 -4222.8968 -4219.5439 LINE MINIMIZER BRACKET: DX 9.06289e-05 0.00110421 DU -0.00706588 1.74943 DUDX 13.2262 231.14 2894.83 PRESSURE: 3828 -4379.43 -86.912 -40.8182 -86.912 -4363.6 1.99483 -40.8182 1.99483 -3923.8 GPRESSURE: 3828 -4374.3 -89.2396 -41.0014 -85.1014 -4363.54 4.50438 -40.3253 3.20142 -3921.25 ENERGY: 3828 2611.1324 3630.5214 5539.1570 9.4648 -91367.4434 2502.5089 0.0000 0.0000 0.0000 -77074.6588 0.0000 -77074.6588 -77074.6588 0.0000 -4222.2768 -4219.6942 329585.6008 -4222.2768 -4219.6942 LINE MINIMIZER REDUCING GRADIENT FROM 2643.05 TO 2.64305 PRESSURE: 3829 -4377.61 -86.4857 -39.8793 -86.4857 -4359.21 1.17291 -39.8793 1.17291 -3915.93 GPRESSURE: 3829 -4376.73 -89.8938 -40.4616 -86.1764 -4363.1 4.13637 -39.074 3.01982 -3917.71 ENERGY: 3829 2609.5368 3629.7014 5539.1719 9.4687 -91365.7721 2502.2621 0.0000 0.0000 0.0000 -77075.6311 0.0000 -77075.6311 -77075.6311 0.0000 -4217.5859 -4219.1820 329585.6008 -4217.5859 -4219.1820 PRESSURE: 3830 -4376.35 -86.0189 -38.9329 -86.0189 -4355.42 0.367129 -38.9329 0.367129 -3908.7 GPRESSURE: 3830 -4379.17 -90.4881 -39.8936 -87.1855 -4362.75 3.78254 -37.7988 2.8455 -3914.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3830 2608.3875 3629.0462 5539.1954 9.4801 -91364.1369 2502.0624 0.0000 0.0000 0.0000 -77075.9652 0.0000 -77075.9652 -77075.9652 0.0000 -4213.4903 -4218.7284 329585.6008 -4213.4903 -4218.7284 PRESSURE: 3831 -4375.67 -85.1399 -37.0917 -85.1399 -4349.66 -1.27884 -37.0917 -1.27884 -3895.94 GPRESSURE: 3831 -4384.27 -91.6578 -38.765 -89.1876 -4362.31 3.03418 -35.2414 2.437 -3907.44 ENERGY: 3831 2607.4288 3628.2302 5539.2680 9.5254 -91360.9898 2501.8167 0.0000 0.0000 0.0000 -77074.7207 0.0000 -77074.7207 -77074.7207 0.0000 -4207.0914 -4218.0061 329585.6008 -4207.0914 -4218.0061 LINE MINIMIZER BRACKET: DX 0.000494389 0.000988778 DU -0.334143 1.24457 DUDX -1332.06 -14.86 2641.76 PRESSURE: 3832 -4376.15 -85.9441 -38.7524 -85.9441 -4354.72 0.163782 -38.7524 0.163782 -3907.32 GPRESSURE: 3832 -4379.65 -90.6232 -39.7875 -87.4005 -4362.68 3.67169 -37.5511 2.76909 -3913.58 ENERGY: 3832 2608.2112 3628.9350 5539.2011 9.4833 -91363.8076 2502.0284 0.0000 0.0000 0.0000 -77075.9487 0.0000 -77075.9487 -77075.9487 0.0000 -4212.7346 -4218.6364 329585.6008 -4212.7346 -4218.6364 LINE MINIMIZER BRACKET: DX 0.000494389 9.88778e-05 DU -0.334143 0.0165784 DUDX -1332.06 -14.86 249.594 PRESSURE: 3833 -4376.33 -86.0113 -38.9183 -86.0113 -4355.35 0.346874 -38.9183 0.346874 -3908.57 GPRESSURE: 3833 -4379.22 -90.5014 -39.886 -87.2064 -4362.74 3.77186 -37.777 2.83768 -3914.2 ENERGY: 3833 2608.3691 3629.0348 5539.1960 9.4804 -91364.1064 2502.0589 0.0000 0.0000 0.0000 -77075.9673 0.0000 -77075.9673 -77075.9673 0.0000 -4213.4167 -4218.7225 329585.6008 -4213.4167 -4218.7225 LINE MINIMIZER BRACKET: DX 9.88778e-06 8.899e-05 DU -0.00206505 0.0186434 DUDX -14.86 11.5531 249.594 PRESSURE: 3834 -4376.33 -86.0131 -38.9165 -86.0131 -4355.36 0.347577 -38.9165 0.347577 -3908.58 GPRESSURE: 3834 -4379.22 -90.5011 -39.8835 -87.2052 -4362.75 3.77169 -37.7759 2.83716 -3914.2 ENERGY: 3834 2608.3709 3629.0359 5539.1959 9.4804 -91364.1080 2502.0593 0.0000 0.0000 0.0000 -77075.9657 0.0000 -77075.9657 -77075.9657 0.0000 -4213.4224 -4218.7215 329585.6008 -4213.4224 -4218.7215 LINE MINIMIZER BRACKET: DX 9.88778e-07 8.899e-05 DU -0.0016247 0.0186434 DUDX 8.88376 11.5531 249.594 PRESSURE: 3835 -4376.33 -86.0113 -38.9183 -86.0113 -4355.35 0.346877 -38.9183 0.346877 -3908.57 GPRESSURE: 3835 -4379.22 -90.5015 -39.886 -87.2064 -4362.74 3.77187 -37.777 2.83768 -3914.2 ENERGY: 3835 2608.3691 3629.0348 5539.1960 9.4804 -91364.1064 2502.0589 0.0000 0.0000 0.0000 -77075.9673 0.0000 -77075.9673 -77075.9673 0.0000 -4213.4167 -4218.7225 329585.6008 -4213.4167 -4218.7225 LINE MINIMIZER REDUCING GRADIENT FROM 2679.91 TO 2.67991 PRESSURE: 3836 -4379.36 -88.2214 -39.9213 -88.2214 -4362.44 3.81558 -39.9213 3.81558 -3916.3 GPRESSURE: 3836 -4377.99 -92.4391 -40.918 -89.7572 -4363.33 5.63319 -38.5268 4.78413 -3915.33 ENERGY: 3836 2610.3977 3629.2586 5539.2334 9.4812 -91367.4886 2502.1711 0.0000 0.0000 0.0000 -77076.9466 0.0000 -77076.9466 -77076.9466 0.0000 -4219.3636 -4218.8856 329585.6008 -4219.3636 -4218.8856 PRESSURE: 3837 -4382.93 -90.4632 -40.8903 -90.4632 -4370.22 7.38094 -40.8903 7.38094 -3924.64 GPRESSURE: 3837 -4376.79 -94.3878 -41.8879 -92.3304 -4364.13 7.5811 -39.2239 6.81201 -3916.57 ENERGY: 3837 2613.0127 3629.6457 5539.2795 9.4903 -91370.9457 2502.3286 0.0000 0.0000 0.0000 -77077.1890 0.0000 -77077.1890 -77077.1890 0.0000 -4225.9301 -4219.1648 329585.6008 -4225.9301 -4219.1648 PRESSURE: 3838 -4391.79 -94.8766 -42.8144 -94.8766 -4386.96 14.4516 -42.8144 14.4516 -3942.71 GPRESSURE: 3838 -4374.6 -98.1814 -43.7685 -97.349 -4365.44 11.3976 -40.5421 10.771 -3918.89 ENERGY: 3838 2620.0038 3630.9105 5539.3974 9.5334 -91377.7252 2502.7904 0.0000 0.0000 0.0000 -77075.0896 0.0000 -77075.0896 -77075.0896 0.0000 -4240.4889 -4219.6417 329585.6008 -4240.4889 -4219.6417 LINE MINIMIZER BRACKET: DX 0.000513366 0.00102673 DU -0.242466 2.09943 DUDX -1143.71 398.013 3503.87 PRESSURE: 3839 -4382.08 -89.96 -40.6714 -89.96 -4368.39 6.5672 -40.6714 6.5672 -3922.68 GPRESSURE: 3839 -4377.07 -93.9527 -41.6708 -91.7515 -4363.94 7.13787 -39.069 6.35074 -3916.28 ENERGY: 3839 2612.3630 3629.5427 5539.2682 9.4875 -91370.1554 2502.2885 0.0000 0.0000 0.0000 -77077.2056 0.0000 -77077.2056 -77077.2056 0.0000 -4224.3821 -4219.0991 329585.6008 -4224.3821 -4219.0991 LINE MINIMIZER BRACKET: DX 0.00039598 0.000117386 DU -0.25898 0.0165137 DUDX -1143.71 45.0481 398.013 PRESSURE: 3840 -4381.78 -89.7943 -40.6086 -89.7943 -4367.77 6.27924 -40.6086 6.27924 -3922.02 GPRESSURE: 3840 -4377.15 -93.8096 -41.6088 -91.5598 -4363.87 6.97529 -39.0292 6.18271 -3916.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3840 2612.1508 3629.5099 5539.2645 9.4866 -91369.8791 2502.2755 0.0000 0.0000 0.0000 -77077.1918 0.0000 -77077.1918 -77077.1918 0.0000 -4223.8547 -4219.0655 329585.6008 -4223.8547 -4219.0655 LINE MINIMIZER BRACKET: DX 3.9598e-05 0.000117386 DU -0.0137135 0.0165137 DUDX -74.0105 45.0481 398.013 PRESSURE: 3841 -4382.03 -89.9458 -40.6621 -89.9458 -4368.31 6.53887 -40.6621 6.53887 -3922.61 GPRESSURE: 3841 -4377.07 -93.9415 -41.6618 -91.7347 -4363.92 7.12246 -39.0619 6.33435 -3916.26 ENERGY: 3841 2612.3416 3629.5394 5539.2678 9.4874 -91370.1182 2502.2871 0.0000 0.0000 0.0000 -77077.1948 0.0000 -77077.1948 -77077.1948 0.0000 -4224.3179 -4219.0844 329585.6008 -4224.3179 -4219.0844 LINE MINIMIZER BRACKET: DX 3.9598e-06 0.000117386 DU -0.0107525 0.0165137 DUDX 33.2195 45.0481 398.013 PRESSURE: 3842 -4382.08 -89.96 -40.6714 -89.96 -4368.39 6.5672 -40.6714 6.5672 -3922.68 GPRESSURE: 3842 -4377.07 -93.9527 -41.6709 -91.7515 -4363.94 7.13789 -39.069 6.35074 -3916.28 ENERGY: 3842 2612.3630 3629.5427 5539.2682 9.4875 -91370.1554 2502.2885 0.0000 0.0000 0.0000 -77077.2056 0.0000 -77077.2056 -77077.2056 0.0000 -4224.3820 -4219.0991 329585.6008 -4224.3820 -4219.0991 LINE MINIMIZER REDUCING GRADIENT FROM 2557.47 TO 2.55747 PRESSURE: 3843 -4386.7 -88.6777 -39.8997 -88.6777 -4373.24 6.23592 -39.8997 6.23592 -3929.9 GPRESSURE: 3843 -4377.96 -90.8521 -40.8078 -88.9965 -4364.3 6.16871 -38.4954 5.54557 -3918.57 ENERGY: 3843 2614.4186 3630.0571 5539.3051 9.4831 -91373.8045 2502.3411 0.0000 0.0000 0.0000 -77078.1995 0.0000 -77078.1995 -77078.1995 0.0000 -4229.9450 -4220.2749 329585.6008 -4229.9450 -4220.2749 PRESSURE: 3844 -4391.71 -87.4044 -39.1159 -87.4044 -4378.5 5.85767 -39.1159 5.85767 -3937.48 GPRESSURE: 3844 -4378.75 -87.7384 -39.9268 -86.2253 -4364.62 5.14084 -37.9011 4.6865 -3920.73 ENERGY: 3844 2616.9685 3630.7316 5539.3528 9.4930 -91377.3541 2502.4363 0.0000 0.0000 0.0000 -77078.3719 0.0000 -77078.3719 -77078.3719 0.0000 -4235.8972 -4221.3673 329585.6008 -4235.8972 -4221.3673 PRESSURE: 3845 -4403.78 -85.0199 -37.5315 -85.0199 -4390.7 5.25086 -37.5315 5.25086 -3954.24 GPRESSURE: 3845 -4380.94 -81.6215 -38.1076 -80.8042 -4365.56 3.22516 -36.6397 3.08571 -3925.21 ENERGY: 3845 2623.5520 3632.5619 5539.4805 9.5554 -91384.6757 2502.7631 0.0000 0.0000 0.0000 -77076.7628 0.0000 -77076.7628 -77076.7628 0.0000 -4249.5722 -4223.9042 329585.6008 -4249.5722 -4223.9042 LINE MINIMIZER BRACKET: DX 0.000517419 0.00103484 DU -0.172398 1.60909 DUDX -1199.62 162.29 2902.67 PRESSURE: 3846 -4390.84 -87.6139 -39.2258 -87.6139 -4377.58 5.92144 -39.2258 5.92144 -3936.19 GPRESSURE: 3846 -4378.6 -88.2515 -40.0525 -86.6827 -4364.54 5.31149 -37.9824 4.82955 -3920.36 ENERGY: 3846 2616.5170 3630.6102 5539.3443 9.4904 -91376.7551 2502.4177 0.0000 0.0000 0.0000 -77078.3756 0.0000 -77078.3756 -77078.3756 0.0000 -4234.8671 -4221.1655 329585.6008 -4234.8671 -4221.1655 LINE MINIMIZER BRACKET: DX 0.000432681 8.47384e-05 DU -0.176051 0.00365314 DUDX -1199.62 -61.0444 162.29 PRESSURE: 3847 -4391.09 -87.5585 -39.1886 -87.5585 -4377.86 5.89777 -39.1886 5.89777 -3936.58 GPRESSURE: 3847 -4378.65 -88.1079 -40.0113 -86.5548 -4364.57 5.25685 -37.9531 4.78236 -3920.48 ENERGY: 3847 2616.6480 3630.6453 5539.3467 9.4911 -91376.9390 2502.4230 0.0000 0.0000 0.0000 -77078.3849 0.0000 -77078.3849 -77078.3849 0.0000 -4235.1774 -4221.2345 329585.6008 -4235.1774 -4221.2345 LINE MINIMIZER BRACKET: DX 2.48322e-05 5.99062e-05 DU -0.00931665 0.0129698 DUDX -61.0444 4.41734 162.29 PRESSURE: 3848 -4391.06 -87.5625 -39.1884 -87.5625 -4377.83 5.90382 -39.1884 5.90382 -3936.54 GPRESSURE: 3848 -4378.64 -88.1206 -40.0116 -86.5659 -4364.57 5.26606 -37.9523 4.7907 -3920.47 ENERGY: 3848 2616.6348 3630.6418 5539.3465 9.4911 -91376.9180 2502.4225 0.0000 0.0000 0.0000 -77078.3814 0.0000 -77078.3814 -77078.3814 0.0000 -4235.1432 -4221.2244 329585.6008 -4235.1432 -4221.2244 LINE MINIMIZER BRACKET: DX 2.48322e-06 5.99062e-05 DU -0.0035164 0.0129698 DUDX -2.13433 4.41734 162.29 LINE MINIMIZER REDUCING GRADIENT FROM 2506.21 TO 2.50621 PRESSURE: 3849 -4383.84 -88.6194 -38.9261 -88.6194 -4367.73 3.09211 -38.9261 3.09211 -3926.38 GPRESSURE: 3849 -4377.89 -87.3991 -39.0823 -86.1898 -4361.97 3.69156 -37.8253 3.80393 -3916.53 ENERGY: 3849 2614.9562 3630.3100 5539.3699 9.4798 -91375.4654 2502.0024 0.0000 0.0000 0.0000 -77079.3471 0.0000 -77079.3471 -77079.3471 0.0000 -4225.9833 -4218.7953 329585.6008 -4225.9833 -4218.7953 PRESSURE: 3850 -4377.14 -89.65 -38.6306 -89.65 -4358.19 0.226332 -38.6306 0.226332 -3916.72 GPRESSURE: 3850 -4377.2 -86.63 -38.106 -85.7785 -4359.48 2.05549 -37.6504 2.74979 -3912.6 TIMING: 3850 CPU: 38.1774, 0.00965898/step Wall: 38.1774, 0.00965898/step, 0.000402458 hours remaining, 3646.230469 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 2613.7196 3630.1459 5539.4010 9.4769 -91374.0455 2501.6188 0.0000 0.0000 0.0000 -77079.6833 0.0000 -77079.6833 -77079.6833 0.0000 -4217.3516 -4216.4301 329585.6008 -4217.3516 -4216.4301 PRESSURE: 3851 -4365.19 -91.6702 -38.1401 -91.6702 -4340.62 -5.40985 -38.1401 -5.40985 -3898.93 GPRESSURE: 3851 -4375.89 -85.0039 -36.2117 -84.8657 -4354.68 -1.14901 -37.3591 0.7021 -3904.84 ENERGY: 3851 2612.5717 3630.3212 5539.4865 9.4961 -91371.2272 2500.9672 0.0000 0.0000 0.0000 -77078.3844 0.0000 -77078.3844 -77078.3844 0.0000 -4201.5766 -4211.8018 329585.6008 -4201.5766 -4211.8018 LINE MINIMIZER BRACKET: DX 0.00052274 0.00104548 DU -0.336178 1.29888 DUDX -1269.43 -30.3794 2457.94 PRESSURE: 3852 -4375.88 -89.8449 -38.5993 -89.8449 -4356.34 -0.34182 -38.5993 -0.34182 -3914.84 GPRESSURE: 3852 -4377.09 -86.4623 -37.9366 -85.6846 -4358.99 1.73183 -37.6421 2.54352 -3911.81 ENERGY: 3852 2613.5253 3630.1332 5539.4082 9.4774 -91373.7629 2501.5466 0.0000 0.0000 0.0000 -77079.6723 0.0000 -77079.6723 -77079.6723 0.0000 -4215.6856 -4215.9612 329585.6008 -4215.6856 -4215.9612 LINE MINIMIZER BRACKET: DX 0.00052274 0.000104548 DU -0.336178 0.0109988 DUDX -1269.43 -30.3794 217.804 PRESSURE: 3853 -4377 -89.6735 -38.623 -89.6735 -4357.97 0.166354 -38.623 0.166354 -3916.51 GPRESSURE: 3853 -4377.19 -86.6127 -38.0831 -85.7696 -4359.41 2.02326 -37.6463 2.73031 -3912.51 ENERGY: 3853 2613.6969 3630.1442 5539.4018 9.4770 -91374.0084 2501.6106 0.0000 0.0000 0.0000 -77079.6779 0.0000 -77079.6779 -77079.6779 0.0000 -4217.1576 -4216.3712 329585.6008 -4217.1576 -4216.3712 LINE MINIMIZER BRACKET: DX 0.00052274 1.17128e-05 DU -0.336178 0.00540103 DUDX -1269.43 -30.3794 -2.60175 PRESSURE: 3854 -4377.14 -89.65 -38.6306 -89.65 -4358.19 0.226331 -38.6306 0.226331 -3916.72 GPRESSURE: 3854 -4377.2 -86.63 -38.106 -85.7785 -4359.48 2.0555 -37.6504 2.7498 -3912.6 ENERGY: 3854 2613.7196 3630.1459 5539.4010 9.4769 -91374.0455 2501.6188 0.0000 0.0000 0.0000 -77079.6833 0.0000 -77079.6833 -77079.6833 0.0000 -4217.3516 -4216.4301 329585.6008 -4217.3516 -4216.4301 LINE MINIMIZER REDUCING GRADIENT FROM 2514.59 TO 2.51459 PRESSURE: 3855 -4365.34 -90.7198 -40.0852 -90.7198 -4348.95 2.81359 -40.0852 2.81359 -3910.13 GPRESSURE: 3855 -4373.37 -87.4336 -38.1815 -86.8804 -4358.13 4.46564 -38.504 5.52815 -3911.76 ENERGY: 3855 2610.7960 3629.7955 5539.3915 9.4591 -91371.4509 2501.3857 0.0000 0.0000 0.0000 -77080.6232 0.0000 -77080.6232 -77080.6232 0.0000 -4208.1416 -4214.4189 329585.6008 -4208.1416 -4214.4189 PRESSURE: 3856 -4353.95 -91.9378 -41.3924 -91.9378 -4340.11 5.40752 -41.3924 5.40752 -3904.08 GPRESSURE: 3856 -4369.49 -88.3641 -38.0951 -88.1114 -4356.73 6.86985 -39.1896 8.30388 -3910.97 ENERGY: 3856 2608.4320 3629.6229 5539.3896 9.4476 -91368.8015 2501.1826 0.0000 0.0000 0.0000 -77080.7268 0.0000 -77080.7268 -77080.7268 0.0000 -4199.3776 -4212.3964 329585.6008 -4199.3776 -4212.3964 PRESSURE: 3857 -4333 -94.2963 -43.9725 -94.2963 -4324 10.6345 -43.9725 10.6345 -3893.41 GPRESSURE: 3857 -4362.2 -90.0929 -37.8565 -90.4304 -4354.18 11.6963 -40.5066 13.8492 -3909.46 ENERGY: 3857 2605.3848 3629.8113 5539.4092 9.4439 -91363.5816 2500.8701 0.0000 0.0000 0.0000 -77078.6623 0.0000 -77078.6623 -77078.6623 0.0000 -4183.4695 -4208.6135 329585.6008 -4183.4695 -4208.6135 LINE MINIMIZER BRACKET: DX 0.000520142 0.00104028 DU -0.103556 2.0645 DUDX -1040.42 436.355 3399.63 PRESSURE: 3858 -4357.73 -91.5252 -40.9363 -91.5252 -4343.12 4.54408 -40.9363 4.54408 -3906.12 GPRESSURE: 3858 -4370.74 -88.0539 -38.1181 -87.6966 -4357.23 6.06877 -38.9477 7.38118 -3911.25 ENERGY: 3858 2609.1806 3629.6621 5539.3894 9.4508 -91369.7056 2501.2489 0.0000 0.0000 0.0000 -77080.7739 0.0000 -77080.7739 -77080.7739 0.0000 -4202.3228 -4213.0768 329585.6008 -4202.3228 -4213.0768 LINE MINIMIZER BRACKET: DX 0.000341554 0.000178588 DU -0.150662 0.047106 DUDX -1040.42 -71.1128 436.355 PRESSURE: 3859 -4357.33 -91.5564 -40.9933 -91.5564 -4342.79 4.63323 -40.9933 4.63323 -3905.9 GPRESSURE: 3859 -4370.61 -88.0741 -38.1239 -87.7282 -4357.18 6.15107 -38.9822 7.47604 -3911.23 ENERGY: 3859 2609.0980 3629.6569 5539.3894 9.4505 -91369.6107 2501.2417 0.0000 0.0000 0.0000 -77080.7744 0.0000 -77080.7744 -77080.7744 0.0000 -4202.0086 -4213.0055 329585.6008 -4202.0086 -4213.0055 LINE MINIMIZER BRACKET: DX 1.89618e-05 0.000159626 DU -0.000487614 0.0475936 DUDX -71.1128 -17.2449 436.355 PRESSURE: 3860 -4356.99 -91.6089 -41.0285 -91.6089 -4342.52 4.71393 -41.0285 4.71393 -3905.73 GPRESSURE: 3860 -4370.5 -88.1178 -38.1167 -87.7806 -4357.13 6.22594 -38.9977 7.56261 -3911.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3860 2609.0290 3629.6528 5539.3894 9.4501 -91369.5329 2501.2356 0.0000 0.0000 0.0000 -77080.7761 0.0000 -77080.7761 -77080.7761 0.0000 -4201.7470 -4212.9483 329585.6008 -4201.7470 -4212.9483 LINE MINIMIZER BRACKET: DX 1.59626e-05 0.000143664 DU -0.00170126 0.0492949 DUDX -17.2449 28.0801 436.355 PRESSURE: 3861 -4357.03 -91.6004 -41.0282 -91.6004 -4342.55 4.70619 -41.0282 4.70619 -3905.75 GPRESSURE: 3861 -4370.52 -88.1101 -38.1207 -87.772 -4357.14 6.21879 -38.9996 7.55407 -3911.21 ENERGY: 3861 2609.0362 3629.6532 5539.3894 9.4502 -91369.5436 2501.2363 0.0000 0.0000 0.0000 -77080.7785 0.0000 -77080.7785 -77080.7785 0.0000 -4201.7772 -4212.9573 329585.6008 -4201.7772 -4212.9573 LINE MINIMIZER BRACKET: DX 1.42983e-05 1.66434e-06 DU -0.00415001 0.00244875 DUDX -17.2449 23.345 28.0801 PRESSURE: 3862 -4357.07 -91.594 -41.0223 -91.594 -4342.58 4.6977 -41.0223 4.6977 -3905.77 GPRESSURE: 3862 -4370.53 -88.1045 -38.1186 -87.7656 -4357.15 6.21079 -38.9954 7.5451 -3911.22 ENERGY: 3862 2609.0423 3629.6536 5539.3894 9.4502 -91369.5531 2501.2368 0.0000 0.0000 0.0000 -77080.7809 0.0000 -77080.7809 -77080.7809 0.0000 -4201.8036 -4212.9655 329585.6008 -4201.8036 -4212.9655 LINE MINIMIZER BRACKET: DX 1.28685e-05 1.42983e-06 DU -0.00649807 0.00234806 DUDX -17.2449 19.2829 23.345 PRESSURE: 3863 -4357.1 -91.5907 -41.0235 -91.5907 -4342.6 4.69323 -41.0235 4.69323 -3905.79 GPRESSURE: 3863 -4370.54 -88.1019 -38.1234 -87.7622 -4357.15 6.20698 -38.998 7.54017 -3911.23 ENERGY: 3863 2609.0479 3629.6539 5539.3894 9.4502 -91369.5619 2501.2373 0.0000 0.0000 0.0000 -77080.7832 0.0000 -77080.7832 -77080.7832 0.0000 -4201.8276 -4212.9730 329585.6008 -4201.8276 -4212.9730 LINE MINIMIZER BRACKET: DX 1.15816e-05 1.28685e-06 DU -0.00887095 0.00237288 DUDX -17.2449 15.6164 19.2829 PRESSURE: 3864 -4357.12 -91.5872 -41.0229 -91.5872 -4342.62 4.68714 -41.0229 4.68714 -3905.8 GPRESSURE: 3864 -4370.55 -88.0988 -38.126 -87.7586 -4357.16 6.20093 -38.9989 7.5336 -3911.23 ENERGY: 3864 2609.0529 3629.6542 5539.3894 9.4503 -91369.5689 2501.2377 0.0000 0.0000 0.0000 -77080.7845 0.0000 -77080.7845 -77080.7845 0.0000 -4201.8480 -4212.9785 329585.6008 -4201.8480 -4212.9785 LINE MINIMIZER BRACKET: DX 1.04235e-05 1.15816e-06 DU -0.0101086 0.00123765 DUDX -17.2449 12.3353 15.6164 PRESSURE: 3865 -4357.14 -91.5848 -41.0201 -91.5848 -4342.64 4.6818 -41.0201 4.6818 -3905.81 GPRESSURE: 3865 -4370.56 -88.0969 -38.1261 -87.7562 -4357.16 6.19597 -38.9975 7.52793 -3911.23 ENERGY: 3865 2609.0574 3629.6545 5539.3894 9.4503 -91369.5740 2501.2381 0.0000 0.0000 0.0000 -77080.7844 0.0000 -77080.7844 -77080.7844 0.0000 -4201.8652 -4212.9824 329585.6008 -4201.8652 -4212.9824 LINE MINIMIZER BRACKET: DX 1.04235e-06 1.15816e-06 DU -2.46344e-05 0.00123765 DUDX 9.37498 12.3353 15.6164 PRESSURE: 3866 -4357.12 -91.5872 -41.0229 -91.5872 -4342.62 4.68714 -41.0229 4.68714 -3905.8 GPRESSURE: 3866 -4370.55 -88.0988 -38.126 -87.7586 -4357.16 6.20093 -38.9989 7.5336 -3911.23 ENERGY: 3866 2609.0529 3629.6542 5539.3894 9.4503 -91369.5688 2501.2377 0.0000 0.0000 0.0000 -77080.7844 0.0000 -77080.7844 -77080.7844 0.0000 -4201.8480 -4212.9785 329585.6008 -4201.8480 -4212.9785 LINE MINIMIZER REDUCING GRADIENT FROM 2543.6 TO 2.5436 PRESSURE: 3867 -4359.21 -89.5664 -40.023 -89.5664 -4346.95 7.15039 -40.023 7.15039 -3907.87 GPRESSURE: 3867 -4371.21 -86.5263 -36.5754 -86.4556 -4359.38 7.14371 -37.3933 8.26042 -3912.21 ENERGY: 3867 2608.8315 3630.1351 5539.3447 9.4379 -91370.8304 2501.3210 0.0000 0.0000 0.0000 -77081.7602 0.0000 -77081.7602 -77081.7602 0.0000 -4204.6761 -4214.2668 329585.6008 -4204.6761 -4214.2668 PRESSURE: 3868 -4361.74 -87.4924 -39.0218 -87.4924 -4351.8 9.6753 -39.0218 9.6753 -3910.5 GPRESSURE: 3868 -4371.84 -84.8827 -34.9994 -85.0767 -4361.67 8.13717 -35.7688 9.03957 -3913.26 ENERGY: 3868 2609.0296 3630.7755 5539.3111 9.4403 -91372.0867 2501.4294 0.0000 0.0000 0.0000 -77082.1009 0.0000 -77082.1009 -77082.1009 0.0000 -4208.0114 -4215.5888 329585.6008 -4208.0114 -4215.5888 PRESSURE: 3869 -4368.42 -83.6185 -37.1329 -83.6185 -4363.12 14.7958 -37.1329 14.7958 -3917.33 GPRESSURE: 3869 -4373.29 -81.8101 -31.909 -82.5389 -4366.48 10.1745 -32.5622 10.6531 -3915.51 ENERGY: 3869 2610.6867 3632.5348 5539.2772 9.4891 -91374.6608 2501.7244 0.0000 0.0000 0.0000 -77080.9487 0.0000 -77080.9487 -77080.9487 0.0000 -4216.2921 -4218.4271 329585.6008 -4216.2921 -4218.4271 LINE MINIMIZER BRACKET: DX 0.000508785 0.00101757 DU -0.340659 1.15218 DUDX -1333.21 -120.121 2315.53 PRESSURE: 3870 -4362.28 -87.1217 -38.8436 -87.1217 -4352.83 10.2045 -38.8436 10.2045 -3911.1 GPRESSURE: 3870 -4371.94 -84.5946 -34.7063 -84.8419 -4362.13 8.35779 -35.462 9.21848 -3913.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3870 2609.1196 3630.9227 5539.3057 9.4425 -91372.3338 2501.4542 0.0000 0.0000 0.0000 -77082.0892 0.0000 -77082.0892 -77082.0892 0.0000 -4208.7352 -4215.8544 329585.6008 -4208.7352 -4215.8544 LINE MINIMIZER BRACKET: DX 0.000508785 0.000101757 DU -0.340659 0.0117218 DUDX -1333.21 -120.121 122.839 PRESSURE: 3871 -4361.88 -87.4051 -38.9869 -87.4051 -4352.07 9.82004 -38.9869 9.82004 -3910.65 GPRESSURE: 3871 -4371.87 -84.8169 -34.9348 -85.0236 -4361.79 8.20326 -35.7012 9.09467 -3913.32 ENERGY: 3871 2609.0510 3630.8125 5539.3096 9.4408 -91372.1544 2501.4356 0.0000 0.0000 0.0000 -77082.1048 0.0000 -77082.1048 -77082.1048 0.0000 -4208.1996 -4215.6614 329585.6008 -4208.1996 -4215.6614 LINE MINIMIZER BRACKET: DX 2.59719e-05 7.57851e-05 DU -0.00395899 0.0156807 DUDX -120.121 -58.1738 122.839 PRESSURE: 3872 -4361.93 -87.3675 -38.9691 -87.3675 -4352.15 9.8612 -38.9691 9.8612 -3910.7 GPRESSURE: 3872 -4371.88 -84.786 -34.9086 -84.997 -4361.83 8.21927 -35.6728 9.10754 -3913.35 ENERGY: 3872 2609.0581 3630.8244 5539.3092 9.4410 -91372.1759 2501.4376 0.0000 0.0000 0.0000 -77082.1056 0.0000 -77082.1056 -77082.1056 0.0000 -4208.2599 -4215.6847 329585.6008 -4208.2599 -4215.6847 LINE MINIMIZER BRACKET: DX 8.31566e-06 6.74694e-05 DU -0.000800624 0.0164814 DUDX -58.1738 -38.3595 122.839 PRESSURE: 3873 -4361.97 -87.3439 -38.9605 -87.3439 -4352.21 9.89158 -38.9605 9.89158 -3910.74 GPRESSURE: 3873 -4371.89 -84.768 -34.8919 -84.9828 -4361.85 8.22887 -35.6556 9.11436 -3913.36 ENERGY: 3873 2609.0639 3630.8341 5539.3088 9.4411 -91372.1896 2501.4393 0.0000 0.0000 0.0000 -77082.1024 0.0000 -77082.1024 -77082.1024 0.0000 -4208.3046 -4215.6990 329585.6008 -4208.3046 -4215.6990 LINE MINIMIZER BRACKET: DX 8.31566e-06 6.74694e-06 DU -0.000800624 0.00326047 DUDX -58.1738 -38.3595 -22.2777 PRESSURE: 3874 -4361.93 -87.3675 -38.9691 -87.3675 -4352.15 9.8612 -38.9691 9.8612 -3910.7 GPRESSURE: 3874 -4371.88 -84.7859 -34.9086 -84.997 -4361.83 8.21926 -35.6728 9.10754 -3913.35 ENERGY: 3874 2609.0581 3630.8244 5539.3092 9.4410 -91372.1759 2501.4376 0.0000 0.0000 0.0000 -77082.1056 0.0000 -77082.1056 -77082.1056 0.0000 -4208.2599 -4215.6847 329585.6008 -4208.2599 -4215.6847 LINE MINIMIZER REDUCING GRADIENT FROM 2628.31 TO 2.62831 PRESSURE: 3875 -4372.86 -87.8925 -38.4279 -87.8925 -4362.48 9.41099 -38.4279 9.41099 -3916.17 GPRESSURE: 3875 -4373.35 -85.3416 -35.6092 -85.7515 -4363.69 7.8282 -35.5789 8.51989 -3914.06 ENERGY: 3875 2611.5515 3631.7831 5539.2569 9.4437 -91376.6257 2501.5091 0.0000 0.0000 0.0000 -77083.0815 0.0000 -77083.0815 -77083.0815 0.0000 -4217.1693 -4217.0334 329585.6008 -4217.1693 -4217.0334 PRESSURE: 3876 -4384.36 -88.4708 -37.9231 -88.4708 -4373.36 9.01585 -37.9231 9.01585 -3922.18 GPRESSURE: 3876 -4374.91 -85.9311 -36.3262 -86.5372 -4365.64 7.48783 -35.511 7.98151 -3914.85 ENERGY: 3876 2614.4908 3632.8844 5539.2126 9.4560 -91381.1038 2501.6031 0.0000 0.0000 0.0000 -77083.4569 0.0000 -77083.4569 -77083.4569 0.0000 -4226.6350 -4218.4655 329585.6008 -4226.6350 -4218.4655 PRESSURE: 3877 -4409.11 -89.6338 -36.8791 -89.6338 -4396.74 8.17513 -36.8791 8.17513 -3935.96 GPRESSURE: 3877 -4378.36 -87.0461 -37.6989 -88.052 -4369.75 6.7404 -35.305 6.83695 -3916.7 ENERGY: 3877 2621.7094 3635.5149 5539.1482 9.5092 -91390.1785 2501.8613 0.0000 0.0000 0.0000 -77082.4355 0.0000 -77082.4355 -77082.4355 0.0000 -4247.2728 -4221.6039 329585.6008 -4247.2728 -4221.6039 LINE MINIMIZER BRACKET: DX 0.000501815 0.00100363 DU -0.375444 1.02143 DUDX -1400.4 -170.42 2298.13 PRESSURE: 3878 -4386.7 -88.5846 -37.8091 -88.5846 -4375.61 8.91873 -37.8091 8.91873 -3923.42 GPRESSURE: 3878 -4375.2 -86.0421 -36.4555 -86.6875 -4366.05 7.40069 -35.4806 7.85525 -3914.98 ENERGY: 3878 2615.1322 3633.1217 5539.2047 9.4596 -91381.9871 2501.6247 0.0000 0.0000 0.0000 -77083.4442 0.0000 -77083.4442 -77083.4442 0.0000 -4228.5765 -4218.7431 329585.6008 -4228.5765 -4218.7431 LINE MINIMIZER BRACKET: DX 0.000501815 0.000100363 DU -0.375444 0.0127279 DUDX -1400.4 -170.42 75.961 PRESSURE: 3879 -4385.04 -88.5061 -37.901 -88.5061 -4373.99 8.99172 -37.901 8.99172 -3922.54 GPRESSURE: 3879 -4375 -85.9649 -36.3737 -86.5823 -4365.74 7.46652 -35.5135 7.94981 -3914.89 ENERGY: 3879 2614.6728 3632.9518 5539.2103 9.4570 -91381.3578 2501.6092 0.0000 0.0000 0.0000 -77083.4566 0.0000 -77083.4566 -77083.4566 0.0000 -4227.1903 -4218.5453 329585.6008 -4227.1903 -4218.5453 LINE MINIMIZER BRACKET: DX 0.000501815 2.87712e-05 DU -0.375444 0.000299932 DUDX -1400.4 -170.42 -99.8948 PRESSURE: 3880 -4384.36 -88.4708 -37.9231 -88.4708 -4373.36 9.01585 -37.9231 9.01585 -3922.18 GPRESSURE: 3880 -4374.91 -85.9311 -36.3262 -86.5372 -4365.64 7.48784 -35.511 7.98152 -3914.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3880 2614.4908 3632.8844 5539.2126 9.4560 -91381.1038 2501.6031 0.0000 0.0000 0.0000 -77083.4569 0.0000 -77083.4569 -77083.4569 0.0000 -4226.6350 -4218.4655 329585.6008 -4226.6350 -4218.4655 LINE MINIMIZER REDUCING GRADIENT FROM 3075.23 TO 3.07523 PRESSURE: 3881 -4389.23 -89.449 -37.877 -89.449 -4378.36 8.27779 -37.877 8.27779 -3928.33 GPRESSURE: 3881 -4376.25 -87.4286 -37.7059 -87.6358 -4368.18 7.93803 -36.204 8.4366 -3919.1 ENERGY: 3881 2615.0650 3633.2018 5539.1795 9.4513 -91383.1827 2501.6959 0.0000 0.0000 0.0000 -77084.5892 0.0000 -77084.5892 -77084.5892 0.0000 -4231.9730 -4221.1756 329585.6008 -4231.9730 -4221.1756 PRESSURE: 3882 -4394.77 -90.4799 -37.802 -90.4799 -4383.92 7.58536 -37.802 7.58536 -3934.95 GPRESSURE: 3882 -4377.74 -88.95 -39.0521 -88.7604 -4370.76 8.43279 -36.8514 8.9344 -3923.27 ENERGY: 3882 2616.1475 3633.6818 5539.1531 9.4524 -91385.2488 2501.8134 0.0000 0.0000 0.0000 -77085.0008 0.0000 -77085.0008 -77085.0008 0.0000 -4237.8803 -4223.9249 329585.6008 -4237.8803 -4223.9249 PRESSURE: 3883 -4407.47 -92.6318 -37.7329 -92.6318 -4396.82 6.24191 -37.7329 6.24191 -3950.06 GPRESSURE: 3883 -4380.77 -92.0021 -41.7941 -91.0284 -4376.13 9.47206 -38.2067 9.97447 -3931.92 ENERGY: 3883 2619.8397 3635.1292 5539.1207 9.4717 -91389.3873 2502.1255 0.0000 0.0000 0.0000 -77083.7005 0.0000 -77083.7005 -77083.7005 0.0000 -4251.4525 -4229.6051 329585.6008 -4251.4525 -4229.6051 LINE MINIMIZER BRACKET: DX 0.000471851 0.000943702 DU -0.411595 1.30026 DUDX -1607.11 -136.558 2814.89 PRESSURE: 3884 -4395.96 -90.6956 -37.8102 -90.6956 -4385.12 7.45301 -37.8102 7.45301 -3936.39 GPRESSURE: 3884 -4378.05 -89.2584 -39.3443 -88.9932 -4371.29 8.53987 -37.0015 9.04036 -3924.17 ENERGY: 3884 2616.4250 3633.7972 5539.1487 9.4533 -91385.6808 2501.8399 0.0000 0.0000 0.0000 -77085.0168 0.0000 -77085.0168 -77085.0168 0.0000 -4239.1538 -4224.5039 329585.6008 -4239.1538 -4224.5039 LINE MINIMIZER BRACKET: DX 9.43702e-05 0.000849332 DU -0.0160277 1.31628 DUDX -136.558 157.859 2814.89 PRESSURE: 3885 -4395.68 -90.6487 -37.8116 -90.6487 -4384.81 7.4917 -37.8116 7.4917 -3936.05 GPRESSURE: 3885 -4377.98 -89.1895 -39.2785 -88.9421 -4371.14 8.52107 -36.9691 9.02212 -3923.97 ENERGY: 3885 2616.3563 3633.7688 5539.1497 9.4530 -91385.5771 2501.8334 0.0000 0.0000 0.0000 -77085.0158 0.0000 -77085.0158 -77085.0158 0.0000 -4238.8453 -4224.3647 329585.6008 -4238.8453 -4224.3647 LINE MINIMIZER BRACKET: DX 2.27301e-05 0.000849332 DU -0.000955585 1.31628 DUDX 86.9703 157.859 2814.89 PRESSURE: 3886 -4395.96 -90.6956 -37.8102 -90.6956 -4385.12 7.45301 -37.8102 7.45301 -3936.39 GPRESSURE: 3886 -4378.05 -89.2584 -39.3443 -88.9932 -4371.29 8.53986 -37.0015 9.04036 -3924.17 ENERGY: 3886 2616.4250 3633.7972 5539.1487 9.4533 -91385.6809 2501.8399 0.0000 0.0000 0.0000 -77085.0168 0.0000 -77085.0168 -77085.0168 0.0000 -4239.1538 -4224.5039 329585.6008 -4239.1538 -4224.5039 LINE MINIMIZER REDUCING GRADIENT FROM 3059.42 TO 3.05942 PRESSURE: 3887 -4391.44 -89.2876 -37.2131 -89.2876 -4381.64 8.07109 -37.2131 8.07109 -3929.28 GPRESSURE: 3887 -4380.45 -88.9755 -39.0883 -87.9705 -4373.83 9.25249 -36.7404 9.91918 -3922.35 ENERGY: 3887 2613.9808 3632.9935 5539.1455 9.4346 -91383.4665 2501.8854 0.0000 0.0000 0.0000 -77086.0267 0.0000 -77086.0267 -77086.0267 0.0000 -4234.1200 -4225.5444 329585.6008 -4234.1200 -4225.5444 PRESSURE: 3888 -4387.5 -87.8479 -36.611 -87.8479 -4378.82 8.69848 -36.611 8.69848 -3922.93 GPRESSURE: 3888 -4382.84 -88.6348 -38.8218 -86.8941 -4376.46 9.97343 -36.4724 10.8059 -3920.7 ENERGY: 3888 2611.9540 3632.3273 5539.1507 9.4278 -91381.2851 2501.9580 0.0000 0.0000 0.0000 -77086.4673 0.0000 -77086.4673 -77086.4673 0.0000 -4229.7499 -4226.6659 329585.6008 -4229.7499 -4226.6659 PRESSURE: 3889 -4381.84 -84.959 -35.4101 -84.959 -4375.13 9.84103 -35.4101 9.84103 -3912.33 GPRESSURE: 3889 -4388.08 -87.8628 -38.2816 -84.646 -4381.93 11.3112 -35.9238 12.4502 -3917.74 ENERGY: 3889 2609.1554 3631.4075 5539.1866 9.4502 -91377.1101 2502.1890 0.0000 0.0000 0.0000 -77085.7214 0.0000 -77085.7214 -77085.7214 0.0000 -4223.0989 -4229.2512 329585.6008 -4223.0989 -4229.2512 LINE MINIMIZER BRACKET: DX 0.000443936 0.000887872 DU -0.44065 0.745923 DUDX -1744.43 -426.765 2223.87 PRESSURE: 3890 -4386.38 -87.3638 -36.4304 -87.3638 -4377.98 8.88316 -36.4304 8.88316 -3920.96 GPRESSURE: 3890 -4383.71 -88.514 -38.7543 -86.5257 -4377.32 10.1922 -36.405 11.0775 -3920.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3890 2611.3653 3632.1339 5539.1544 9.4282 -91380.5678 2501.9887 0.0000 0.0000 0.0000 -77086.4973 0.0000 -77086.4973 -77086.4973 0.0000 -4228.4387 -4227.0743 329585.6008 -4228.4387 -4227.0743 LINE MINIMIZER BRACKET: DX 0.000149545 0.000738328 DU -0.0299547 0.775878 DUDX -426.765 18.1639 2223.87 PRESSURE: 3891 -4386.48 -87.4107 -36.452 -87.4107 -4378.07 8.86713 -36.452 8.86713 -3921.14 GPRESSURE: 3891 -4383.62 -88.525 -38.764 -86.5619 -4377.25 10.1727 -36.4156 11.0533 -3920.23 ENERGY: 3891 2611.4220 3632.1525 5539.1540 9.4281 -91380.6400 2501.9855 0.0000 0.0000 0.0000 -77086.4978 0.0000 -77086.4978 -77086.4978 0.0000 -4228.5672 -4227.0341 329585.6008 -4228.5672 -4227.0341 LINE MINIMIZER BRACKET: DX 0.00013459 1.49545e-05 DU -0.0304841 0.000529368 DUDX -426.765 -26.2927 18.1639 PRESSURE: 3892 -4386.46 -87.3997 -36.4426 -87.3997 -4378.06 8.87276 -36.4426 8.87276 -3921.1 GPRESSURE: 3892 -4383.64 -88.521 -38.7573 -86.5531 -4377.27 10.1793 -36.4085 11.0608 -3920.22 ENERGY: 3892 2611.4099 3632.1485 5539.1541 9.4281 -91380.6229 2501.9862 0.0000 0.0000 0.0000 -77086.4960 0.0000 -77086.4960 -77086.4960 0.0000 -4228.5377 -4227.0407 329585.6008 -4228.5377 -4227.0407 LINE MINIMIZER BRACKET: DX 0.00013459 3.18677e-06 DU -0.0304841 0.00176061 DUDX -426.765 -26.2927 -16.8133 PRESSURE: 3893 -4386.48 -87.4107 -36.452 -87.4107 -4378.07 8.86713 -36.452 8.86713 -3921.14 GPRESSURE: 3893 -4383.62 -88.525 -38.764 -86.5619 -4377.25 10.1727 -36.4156 11.0533 -3920.23 ENERGY: 3893 2611.4220 3632.1525 5539.1540 9.4281 -91380.6400 2501.9855 0.0000 0.0000 0.0000 -77086.4978 0.0000 -77086.4978 -77086.4978 0.0000 -4228.5672 -4227.0341 329585.6008 -4228.5672 -4227.0341 LINE MINIMIZER REDUCING GRADIENT FROM 3227.18 TO 3.22718 PRESSURE: 3894 -4380.62 -86.2716 -38.2969 -86.2716 -4373.05 10.7578 -38.2969 10.7578 -3912.5 GPRESSURE: 3894 -4382.18 -87.6155 -40.1136 -85.2438 -4375.05 11.0863 -38.4371 12.3474 -3915.58 ENERGY: 3894 2609.9354 3631.3985 5539.1592 9.4179 -91379.4893 2501.9793 0.0000 0.0000 0.0000 -77087.5990 0.0000 -77087.5990 -77087.5990 0.0000 -4222.0559 -4224.2713 329585.6008 -4222.0559 -4224.2713 PRESSURE: 3895 -4375.42 -85.1841 -40.1219 -85.1841 -4368.65 12.6856 -40.1219 12.6856 -3904.42 GPRESSURE: 3895 -4380.84 -86.74 -41.4221 -83.9601 -4372.9 12.0361 -40.4183 13.6772 -3910.92 ENERGY: 3895 2608.9900 3630.7966 5539.1730 9.4195 -91378.3315 2501.9999 0.0000 0.0000 0.0000 -77087.9524 0.0000 -77087.9524 -77087.9524 0.0000 -4216.1647 -4221.5534 329585.6008 -4216.1647 -4221.5534 PRESSURE: 3896 -4366.96 -83.0708 -43.7371 -83.0708 -4361.91 16.6562 -43.7371 16.6562 -3890.34 GPRESSURE: 3896 -4378.39 -84.9931 -43.9793 -81.3916 -4368.94 14.0467 -44.3119 16.4363 -3901.95 ENERGY: 3896 2608.7252 3630.0497 5539.2260 9.4584 -91376.1378 2502.1274 0.0000 0.0000 0.0000 -77086.5511 0.0000 -77086.5511 -77086.5511 0.0000 -4206.4049 -4216.4255 329585.6008 -4206.4049 -4216.4255 LINE MINIMIZER BRACKET: DX 0.000444302 0.000888605 DU -0.353431 1.40132 DUDX -1606.78 16.712 3279.06 PRESSURE: 3897 -4375.93 -85.2929 -39.9336 -85.2929 -4369.06 12.4902 -39.9336 12.4902 -3905.19 GPRESSURE: 3897 -4380.99 -86.8276 -41.2863 -84.0885 -4373.11 11.9378 -40.2142 13.5415 -3911.38 ENERGY: 3897 2609.0602 3630.8499 5539.1712 9.4188 -91378.4493 2501.9966 0.0000 0.0000 0.0000 -77087.9525 0.0000 -77087.9525 -77087.9525 0.0000 -4216.7280 -4221.8240 329585.6008 -4216.7280 -4221.8240 LINE MINIMIZER BRACKET: DX 0.000399872 4.44302e-05 DU -0.353494 6.3741e-05 DUDX -1606.78 -145.943 16.712 LINE MINIMIZER REDUCING GRADIENT FROM 2975.48 TO 2.97548 PRESSURE: 3898 -4379.25 -85.4814 -40.3518 -85.4814 -4371.08 12.5829 -40.3518 12.5829 -3911.81 GPRESSURE: 3898 -4379.8 -86.2439 -41.1934 -83.3491 -4370.28 11.7651 -40.6404 13.5602 -3913.07 ENERGY: 3898 2610.5334 3631.1038 5539.1547 9.4133 -91381.4161 2502.1649 0.0000 0.0000 0.0000 -77089.0460 0.0000 -77089.0460 -77089.0460 0.0000 -4220.7145 -4221.0525 329585.6008 -4220.7145 -4221.0525 PRESSURE: 3899 -4383.11 -85.7154 -40.7619 -85.7154 -4373.64 12.7296 -40.7619 12.7296 -3918.97 GPRESSURE: 3899 -4378.65 -85.6843 -41.0851 -82.6308 -4367.48 11.6495 -41.0536 13.6348 -3914.81 ENERGY: 3899 2612.4791 3631.5057 5539.1453 9.4151 -91384.3766 2502.3589 0.0000 0.0000 0.0000 -77089.4723 0.0000 -77089.4723 -77089.4723 0.0000 -4225.2404 -4220.3155 329585.6008 -4225.2404 -4220.3155 PRESSURE: 3900 -4392.76 -86.2124 -41.5525 -86.2124 -4380.42 12.8634 -41.5525 12.8634 -3935.05 GPRESSURE: 3900 -4376.78 -84.5293 -40.8153 -81.1594 -4362.05 11.2605 -41.8389 13.615 -3918.52 TIMING: 3900 CPU: 38.6627, 0.00970724/step Wall: 38.6627, 0.00970724/step, 0.000269646 hours remaining, 3646.230469 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 2617.7908 3632.7538 5539.1483 9.4408 -91390.4255 2502.8293 0.0000 0.0000 0.0000 -77088.4625 0.0000 -77088.4625 -77088.4625 0.0000 -4236.0765 -4219.1133 329585.6008 -4236.0765 -4219.1133 LINE MINIMIZER BRACKET: DX 0.000467838 0.000935676 DU -0.426306 1.00982 DUDX -1607.71 -237.317 2516.8 PRESSURE: 3901 -4383.94 -85.7613 -40.8463 -85.7613 -4374.22 12.7545 -40.8463 12.7545 -3920.49 GPRESSURE: 3901 -4378.43 -85.5675 -41.0644 -82.484 -4366.93 11.6208 -41.1378 13.6449 -3915.18 ENERGY: 3901 2612.9250 3631.6039 5539.1443 9.4164 -91384.9730 2502.4009 0.0000 0.0000 0.0000 -77089.4825 0.0000 -77089.4825 -77089.4825 0.0000 -4226.2161 -4220.1790 329585.6008 -4226.2161 -4220.1790 LINE MINIMIZER BRACKET: DX 9.35676e-05 0.000842108 DU -0.0101135 1.01993 DUDX -237.317 37.326 2516.8 PRESSURE: 3902 -4383.83 -85.7559 -40.8384 -85.7559 -4374.13 12.7528 -40.8384 12.7528 -3920.3 GPRESSURE: 3902 -4378.45 -85.5834 -41.0697 -82.5033 -4366.99 11.6256 -41.1301 13.6449 -3915.14 ENERGY: 3902 2612.8667 3631.5910 5539.1444 9.4162 -91384.8948 2502.3954 0.0000 0.0000 0.0000 -77089.4811 0.0000 -77089.4811 -77089.4811 0.0000 -4226.0878 -4220.1945 329585.6008 -4226.0878 -4220.1945 LINE MINIMIZER BRACKET: DX 1.20089e-05 0.000842108 DU -0.00140647 1.01993 DUDX 2.06736 37.326 2516.8 PRESSURE: 3903 -4383.94 -85.7613 -40.8462 -85.7613 -4374.22 12.7545 -40.8462 12.7545 -3920.49 GPRESSURE: 3903 -4378.43 -85.5675 -41.0644 -82.484 -4366.93 11.6208 -41.1378 13.6449 -3915.18 ENERGY: 3903 2612.9250 3631.6039 5539.1443 9.4164 -91384.9730 2502.4009 0.0000 0.0000 0.0000 -77089.4825 0.0000 -77089.4825 -77089.4825 0.0000 -4226.2161 -4220.1790 329585.6008 -4226.2161 -4220.1790 LINE MINIMIZER REDUCING GRADIENT FROM 2956.7 TO 2.9567 PRESSURE: 3904 -4388.39 -85.8857 -39.3284 -85.8857 -4377.52 12.6591 -39.3284 12.6591 -3924.02 GPRESSURE: 3904 -4378.85 -85.3054 -39.543 -82.171 -4367.6 12.1884 -39.5641 13.9966 -3913.96 ENERGY: 3904 2614.7750 3631.8455 5539.0992 9.4074 -91388.5049 2502.8158 0.0000 0.0000 0.0000 -77090.5620 0.0000 -77090.5620 -77090.5620 0.0000 -4229.9785 -4220.1396 329585.6008 -4229.9785 -4220.1396 PRESSURE: 3905 -4393.36 -86.0211 -37.841 -86.0211 -4381.48 12.5905 -37.841 12.5905 -3928.17 GPRESSURE: 3905 -4379.28 -85.0351 -38.0556 -81.8434 -4368.42 12.7905 -38.0297 14.3763 -3912.83 ENERGY: 3905 2617.0285 3632.2262 5539.0616 9.4072 -91392.0748 2503.2578 0.0000 0.0000 0.0000 -77091.0935 0.0000 -77091.0935 -77091.0935 0.0000 -4234.3364 -4220.1781 329585.6008 -4234.3364 -4220.1781 PRESSURE: 3906 -4404.89 -86.3634 -34.9064 -86.3634 -4390.97 12.4737 -34.9064 12.4737 -3938.31 GPRESSURE: 3906 -4380.15 -84.5146 -35.1369 -81.2148 -4370.11 14.0087 -35.0124 15.1494 -3910.83 ENERGY: 3906 2622.7505 3633.4049 5539.0089 9.4330 -91399.2381 2504.2299 0.0000 0.0000 0.0000 -77090.4110 0.0000 -77090.4110 -77090.4110 0.0000 -4244.7252 -4220.3646 329585.6008 -4244.7252 -4220.3646 LINE MINIMIZER BRACKET: DX 0.000452556 0.000905112 DU -0.531504 0.682576 DUDX -1717.92 -474.172 2032.59 PRESSURE: 3907 -4395.37 -86.0832 -37.2555 -86.0832 -4383.15 12.5409 -37.2555 12.5409 -3929.92 GPRESSURE: 3907 -4379.4 -84.9339 -37.4744 -81.7235 -4368.74 12.9978 -37.4273 14.4986 -3912.39 ENERGY: 3907 2618.0066 3632.4104 5539.0491 9.4094 -91393.4335 2503.4360 0.0000 0.0000 0.0000 -77091.1220 0.0000 -77091.1220 -77091.1220 0.0000 -4236.1431 -4220.1776 329585.6008 -4236.1431 -4220.1776 LINE MINIMIZER BRACKET: DX 0.000174703 0.000730409 DU -0.0285206 0.711097 DUDX -474.172 7.43359 2032.59 PRESSURE: 3908 -4395.15 -86.0803 -37.3137 -86.0803 -4382.97 12.5495 -37.3137 12.5495 -3929.73 GPRESSURE: 3908 -4379.38 -84.9475 -37.5315 -81.7395 -4368.7 12.9803 -37.4871 14.4899 -3912.42 ENERGY: 3908 2617.9060 3632.3910 5539.0503 9.4091 -91393.2907 2503.4180 0.0000 0.0000 0.0000 -77091.1162 0.0000 -77091.1162 -77091.1162 0.0000 -4235.9505 -4220.1693 329585.6008 -4235.9505 -4220.1693 LINE MINIMIZER BRACKET: DX 1.74703e-05 0.000730409 DU -0.00586936 0.711097 DUDX -40.7856 7.43359 2032.59 PRESSURE: 3909 -4395.34 -86.0851 -37.262 -86.0851 -4383.13 12.5418 -37.262 12.5418 -3929.9 GPRESSURE: 3909 -4379.39 -84.9375 -37.4807 -81.7273 -4368.74 12.996 -37.4341 14.498 -3912.4 ENERGY: 3909 2617.9965 3632.4084 5539.0492 9.4094 -91393.4185 2503.4342 0.0000 0.0000 0.0000 -77091.1208 0.0000 -77091.1208 -77091.1208 0.0000 -4236.1230 -4220.1759 329585.6008 -4236.1230 -4220.1759 LINE MINIMIZER BRACKET: DX 1.74703e-06 0.000730409 DU -0.00121645 0.711097 DUDX 2.61075 7.43359 2032.59 PRESSURE: 3910 -4395.37 -86.0832 -37.2555 -86.0832 -4383.15 12.5409 -37.2555 12.5409 -3929.92 GPRESSURE: 3910 -4379.4 -84.9339 -37.4744 -81.7234 -4368.74 12.9978 -37.4273 14.4986 -3912.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3910 2618.0066 3632.4104 5539.0491 9.4094 -91393.4335 2503.4360 0.0000 0.0000 0.0000 -77091.1221 0.0000 -77091.1221 -77091.1221 0.0000 -4236.1431 -4220.1776 329585.6008 -4236.1431 -4220.1776 LINE MINIMIZER REDUCING GRADIENT FROM 3373.95 TO 3.37395 PRESSURE: 3911 -4388.16 -84.5091 -38.4289 -84.5091 -4377.4 13.6773 -38.4289 13.6773 -3922.71 GPRESSURE: 3911 -4376.91 -83.6216 -38.6481 -80.3988 -4369.28 13.7759 -38.5166 14.8389 -3909.87 ENERGY: 3911 2616.8707 3631.9502 5539.0080 9.4209 -91393.4102 2503.9683 0.0000 0.0000 0.0000 -77092.1921 0.0000 -77092.1921 -77092.1921 0.0000 -4229.4249 -4218.6871 329585.6008 -4229.4249 -4218.6871 PRESSURE: 3912 -4381.69 -82.9366 -39.5985 -82.9366 -4372.18 14.8186 -39.5985 14.8186 -3916.22 GPRESSURE: 3912 -4374.59 -82.2931 -39.8198 -79.0504 -4369.76 14.565 -39.6171 15.1704 -3907.46 ENERGY: 3912 2616.2727 3631.6513 5538.9758 9.4453 -91393.4065 2504.5352 0.0000 0.0000 0.0000 -77092.5262 0.0000 -77092.5262 -77092.5262 0.0000 -4223.3607 -4217.2681 329585.6008 -4223.3607 -4217.2681 PRESSURE: 3913 -4370.65 -79.9952 -41.6948 -79.9952 -4363.73 17.0053 -41.6948 17.0053 -3905.31 GPRESSURE: 3913 -4370.13 -79.7826 -41.9577 -76.5161 -4370.95 16.0328 -41.5982 15.7299 -3902.96 ENERGY: 3913 2616.6961 3631.5373 5538.9387 9.5325 -91393.5011 2505.7825 0.0000 0.0000 0.0000 -77091.0139 0.0000 -77091.0139 -77091.0139 0.0000 -4213.2334 -4214.6779 329585.6008 -4213.2334 -4214.6779 LINE MINIMIZER BRACKET: DX 0.000423921 0.000847843 DU -0.334121 1.51229 DUDX -1663.98 52.2484 3511.94 PRESSURE: 3914 -4382.32 -83.0836 -39.4801 -83.0836 -4372.68 14.6919 -39.4801 14.6919 -3916.86 GPRESSURE: 3914 -4374.83 -82.4181 -39.6988 -79.176 -4369.72 14.4733 -39.506 15.1239 -3907.71 ENERGY: 3914 2616.3083 3631.6740 5538.9786 9.4423 -91393.4176 2504.4769 0.0000 0.0000 0.0000 -77092.5376 0.0000 -77092.5376 -77092.5376 0.0000 -4223.9513 -4217.4210 329585.6008 -4223.9513 -4217.4210 LINE MINIMIZER BRACKET: DX 0.000381529 4.23921e-05 DU -0.345491 0.0113701 DUDX -1663.98 -119.924 52.2484 PRESSURE: 3915 -4382.21 -83.0674 -39.5022 -83.0674 -4372.6 14.7123 -39.5022 14.7123 -3916.75 GPRESSURE: 3915 -4374.79 -82.4048 -39.7217 -79.1639 -4369.72 14.4884 -39.5268 15.1323 -3907.67 ENERGY: 3915 2616.3024 3631.6703 5538.9782 9.4427 -91393.4102 2504.4858 0.0000 0.0000 0.0000 -77092.5307 0.0000 -77092.5307 -77092.5307 0.0000 -4223.8530 -4217.3909 329585.6008 -4223.8530 -4217.3909 LINE MINIMIZER BRACKET: DX 0.000381529 6.54904e-06 DU -0.345491 0.00689419 DUDX -1663.98 -119.924 -93.2816 PRESSURE: 3916 -4382.32 -83.0836 -39.4801 -83.0836 -4372.68 14.6919 -39.4801 14.6919 -3916.86 GPRESSURE: 3916 -4374.83 -82.4181 -39.6988 -79.176 -4369.72 14.4733 -39.506 15.1239 -3907.71 ENERGY: 3916 2616.3083 3631.6740 5538.9786 9.4423 -91393.4176 2504.4769 0.0000 0.0000 0.0000 -77092.5376 0.0000 -77092.5376 -77092.5376 0.0000 -4223.9513 -4217.4210 329585.6008 -4223.9513 -4217.4210 LINE MINIMIZER REDUCING GRADIENT FROM 2974.48 TO 2.97448 PRESSURE: 3917 -4372.4 -82.3412 -39.9553 -82.3412 -4362.82 15.1631 -39.9553 15.1631 -3910.48 GPRESSURE: 3917 -4373.89 -81.7351 -39.8218 -78.4129 -4368.74 13.4202 -39.5485 13.584 -3910.04 ENERGY: 3917 2613.0675 3631.1971 5538.9581 9.4752 -91391.1983 2504.8974 0.0000 0.0000 0.0000 -77093.6030 0.0000 -77093.6030 -77093.6030 0.0000 -4215.2351 -4217.5558 329585.6008 -4215.2351 -4217.5558 PRESSURE: 3918 -4363.05 -81.6045 -40.3337 -81.6045 -4353.47 15.6532 -40.3337 15.6532 -3904.73 GPRESSURE: 3918 -4373.01 -81.0473 -39.8483 -77.6366 -4367.75 12.3816 -39.4978 12.0626 -3912.48 ENERGY: 3918 2610.2502 3630.8622 5538.9466 9.5207 -91389.0056 2505.3507 0.0000 0.0000 0.0000 -77094.0751 0.0000 -77094.0751 -77094.0751 0.0000 -4207.0851 -4217.7452 329585.6008 -4207.0851 -4217.7452 PRESSURE: 3919 -4346.09 -80.1904 -41.1775 -80.1904 -4336.46 16.6919 -41.1775 16.6919 -3894.84 GPRESSURE: 3919 -4371.45 -79.693 -39.9978 -76.1052 -4365.96 10.3684 -39.4986 9.06791 -3917.42 ENERGY: 3919 2605.8883 3630.6184 5538.9507 9.6495 -91384.6940 2506.3653 0.0000 0.0000 0.0000 -77093.2217 0.0000 -77093.2217 -77093.2217 0.0000 -4192.4650 -4218.2762 329585.6008 -4192.4650 -4218.2762 LINE MINIMIZER BRACKET: DX 0.000457574 0.000915148 DU -0.472101 0.85343 DUDX -1683.92 -390.212 2216.17 PRESSURE: 3920 -4360.39 -81.3846 -40.4694 -81.3846 -4350.8 15.8071 -40.4694 15.8071 -3903.08 GPRESSURE: 3920 -4372.74 -80.8363 -39.8789 -77.4006 -4367.45 12.0864 -39.508 11.6235 -3913.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3920 2609.5001 3630.7906 5538.9450 9.5365 -91388.3354 2505.4911 0.0000 0.0000 0.0000 -77094.0721 0.0000 -77094.0721 -77094.0721 0.0000 -4204.7551 -4217.7779 329585.6008 -4204.7551 -4217.7779 LINE MINIMIZER BRACKET: DX 0.000457574 0.000134982 DU -0.472101 0.00298386 DUDX -1683.92 -390.212 -7.6212 PRESSURE: 3921 -4363.05 -81.6045 -40.3337 -81.6045 -4353.47 15.6532 -40.3337 15.6532 -3904.73 GPRESSURE: 3921 -4373.01 -81.0473 -39.8483 -77.6366 -4367.75 12.3816 -39.4978 12.0626 -3912.48 ENERGY: 3921 2610.2502 3630.8622 5538.9466 9.5207 -91389.0057 2505.3507 0.0000 0.0000 0.0000 -77094.0751 0.0000 -77094.0751 -77094.0751 0.0000 -4207.0851 -4217.7452 329585.6008 -4207.0851 -4217.7452 LINE MINIMIZER REDUCING GRADIENT FROM 3018.22 TO 3.01822 PRESSURE: 3922 -4364.43 -82.8452 -39.1228 -82.8452 -4353.74 16.7625 -39.1228 16.7625 -3904.2 GPRESSURE: 3922 -4374.17 -82.0242 -38.7436 -78.8247 -4366.85 13.1828 -38.0485 12.6902 -3912.06 ENERGY: 3922 2609.8706 3631.2790 5538.9389 9.5345 -91390.5547 2505.7632 0.0000 0.0000 0.0000 -77095.1686 0.0000 -77095.1686 -77095.1686 0.0000 -4207.4539 -4217.6945 329585.6008 -4207.4539 -4217.6945 PRESSURE: 3923 -4366.35 -84.163 -37.8451 -84.163 -4354.59 17.9314 -37.8451 17.9314 -3904.35 GPRESSURE: 3923 -4375.39 -83.0664 -37.5799 -80.0829 -4366.06 14.0404 -36.5366 13.3706 -3911.85 ENERGY: 3923 2609.9236 3631.8298 5538.9384 9.5553 -91392.1976 2506.2103 0.0000 0.0000 0.0000 -77095.7402 0.0000 -77095.7402 -77095.7402 0.0000 -4208.4323 -4217.7702 329585.6008 -4208.4323 -4217.7702 PRESSURE: 3924 -4371.85 -86.911 -35.3533 -86.911 -4357.8 20.1991 -35.3533 20.1991 -3906.25 GPRESSURE: 3924 -4378.03 -85.2152 -35.3329 -82.6669 -4364.57 15.6823 -33.6143 14.6699 -3911.56 ENERGY: 3924 2611.3293 3633.3333 5538.9591 9.6176 -91395.5590 2507.2182 0.0000 0.0000 0.0000 -77095.1014 0.0000 -77095.1014 -77095.1014 0.0000 -4211.9655 -4218.0525 329585.6008 -4211.9655 -4218.0525 LINE MINIMIZER BRACKET: DX 0.000470889 0.000941778 DU -0.571667 0.638777 DUDX -1776.44 -530.417 1978.22 PRESSURE: 3925 -4367.38 -84.757 -37.3036 -84.757 -4355.08 18.4291 -37.3036 18.4291 -3904.62 GPRESSURE: 3925 -4375.97 -83.5344 -37.0879 -80.6469 -4365.68 14.4008 -35.8987 13.6581 -3911.8 ENERGY: 3925 2610.0836 3632.1138 5538.9405 9.5666 -91392.9249 2506.4180 0.0000 0.0000 0.0000 -77095.8025 0.0000 -77095.8025 -77095.8025 0.0000 -4209.0263 -4217.8160 329585.6008 -4209.0263 -4217.8160 LINE MINIMIZER BRACKET: DX 0.000206644 0.000735134 DU -0.0622575 0.701035 DUDX -530.417 17.9862 1978.22 PRESSURE: 3926 -4367.27 -84.6922 -37.3595 -84.6922 -4355.02 18.378 -37.3595 18.378 -3904.58 GPRESSURE: 3926 -4375.9 -83.4826 -37.139 -80.5852 -4365.71 14.3633 -35.9638 13.6281 -3911.81 ENERGY: 3926 2610.0638 3632.0842 5538.9402 9.5654 -91392.8478 2506.3969 0.0000 0.0000 0.0000 -77095.7972 0.0000 -77095.7972 -77095.7972 0.0000 -4208.9575 -4217.8062 329585.6008 -4208.9575 -4217.8062 LINE MINIMIZER BRACKET: DX 2.06644e-05 0.000735134 DU -0.00530198 0.701035 DUDX -36.8742 17.9862 1978.22 PRESSURE: 3927 -4367.37 -84.7508 -37.3086 -84.7508 -4355.07 18.4241 -37.3086 18.4241 -3904.61 GPRESSURE: 3927 -4375.96 -83.5294 -37.0926 -80.6407 -4365.68 14.3973 -35.9047 13.6552 -3911.8 ENERGY: 3927 2610.0816 3632.1108 5538.9404 9.5665 -91392.9169 2506.4159 0.0000 0.0000 0.0000 -77095.8016 0.0000 -77095.8016 -77095.8016 0.0000 -4209.0190 -4217.8146 329585.6008 -4209.0190 -4217.8146 LINE MINIMIZER BRACKET: DX 2.06644e-06 0.000735134 DU -0.000833506 0.701035 DUDX 12.5036 17.9862 1978.22 PRESSURE: 3928 -4367.38 -84.757 -37.3036 -84.757 -4355.08 18.4291 -37.3036 18.4291 -3904.62 GPRESSURE: 3928 -4375.97 -83.5344 -37.0879 -80.6469 -4365.68 14.4008 -35.8987 13.6581 -3911.8 ENERGY: 3928 2610.0836 3632.1138 5538.9405 9.5666 -91392.9249 2506.4180 0.0000 0.0000 0.0000 -77095.8025 0.0000 -77095.8025 -77095.8025 0.0000 -4209.0264 -4217.8160 329585.6008 -4209.0264 -4217.8160 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3708.75 TO 3.70875 PRESSURE: 3929 -4423.06 -51.7238 -55.5626 -51.7238 -4438.77 9.68 -55.5626 9.68 -3951.66 GPRESSURE: 3929 -4363.71 -59.9468 -61.6272 -62.585 -4389.56 22.088 -61.019 22.9745 -3902.68 ENERGY: 3929 2670.8341 3641.2790 5539.4256 9.4932 -91425.9306 2509.3195 0.0000 0.0000 0.0000 -77055.5791 0.0000 -77055.5791 -77055.5791 0.0000 -4271.1661 -4218.6493 329585.6008 -4271.1661 -4218.6493 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 40.2234 DUDX -3708.75 -3708.75 23336.7 PRESSURE: 3930 -4373.96 -80.1797 -40.0304 -80.1797 -4365.64 17.1408 -40.0304 17.1408 -3910.14 GPRESSURE: 3930 -4373.48 -80.2605 -40.68 -78.134 -4368.32 15.3694 -39.5729 14.8477 -3909.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3930 2613.0242 3632.3664 5538.9744 9.5043 -91397.4711 2506.7455 0.0000 0.0000 0.0000 -77096.8563 0.0000 -77096.8563 -77096.8563 0.0000 -4216.5782 -4217.2382 329585.6008 -4216.5782 -4217.2382 LINE MINIMIZER BRACKET: DX 0.000561429 0.00353457 DU -1.05383 41.2773 DUDX -3708.75 1.5216 23336.7 LINE MINIMIZER REDUCING GRADIENT FROM 1897.53 TO 1.89753 PRESSURE: 3931 -4381.83 -80.6278 -38.3012 -80.6278 -4373.35 15.3735 -38.3012 15.3735 -3916.97 GPRESSURE: 3931 -4375.43 -80.9755 -39.1461 -79.3905 -4369.98 15.0865 -37.8814 14.848 -3910.87 ENERGY: 3931 2614.6854 3632.7980 5539.0089 9.4530 -91400.5628 2506.8725 0.0000 0.0000 0.0000 -77097.7449 0.0000 -77097.7449 -77097.7449 0.0000 -4224.0467 -4218.7591 329585.6008 -4224.0467 -4218.7591 PRESSURE: 3932 -4389.83 -81.0748 -36.5801 -81.0748 -4381.22 13.6228 -36.5801 13.6228 -3923.89 GPRESSURE: 3932 -4377.43 -81.6883 -37.6198 -80.6438 -4371.71 14.8213 -36.198 14.8672 -3911.84 ENERGY: 3932 2616.7774 3633.4116 5539.0534 9.4226 -91403.6524 2507.0155 0.0000 0.0000 0.0000 -77097.9719 0.0000 -77097.9719 -77097.9719 0.0000 -4231.6472 -4220.3266 329585.6008 -4231.6472 -4220.3266 PRESSURE: 3933 -4406.24 -81.999 -33.0798 -81.999 -4397.38 10.0945 -33.0798 10.0945 -3938.19 GPRESSURE: 3933 -4381.59 -83.1407 -34.5077 -83.1757 -4375.29 14.2723 -32.7699 14.8829 -3914.01 ENERGY: 3933 2622.2537 3635.1852 5539.1723 9.4238 -91409.8460 2507.3492 0.0000 0.0000 0.0000 -77096.4618 0.0000 -77096.4618 -77096.4618 0.0000 -4247.2686 -4223.6281 329585.6008 -4247.2686 -4223.6281 LINE MINIMIZER BRACKET: DX 0.000643133 0.00128627 DU -0.227012 1.51016 DUDX -872.919 151.681 2200.85 PRESSURE: 3934 -4388.63 -81.0092 -36.8415 -81.0092 -4380.03 13.8879 -36.8415 13.8879 -3922.85 GPRESSURE: 3934 -4377.14 -81.5824 -37.8516 -80.4575 -4371.45 14.8637 -36.4538 14.8661 -3911.7 ENERGY: 3934 2616.4355 3633.3078 5539.0461 9.4258 -91403.1933 2506.9930 0.0000 0.0000 0.0000 -77097.9851 0.0000 -77097.9851 -77097.9851 0.0000 -4230.5024 -4220.0939 329585.6008 -4230.5024 -4220.0939 LINE MINIMIZER BRACKET: DX 0.000546483 9.66503e-05 DU -0.240186 0.0131734 DUDX -872.919 -2.29722 151.681 PRESSURE: 3935 -4388.75 -81.0151 -36.8156 -81.0151 -4380.15 13.8611 -36.8156 13.8611 -3922.95 GPRESSURE: 3935 -4377.17 -81.5921 -37.8286 -80.4754 -4371.48 14.8589 -36.4283 14.8659 -3911.71 ENERGY: 3935 2616.4692 3633.3180 5539.0468 9.4255 -91403.2384 2506.9952 0.0000 0.0000 0.0000 -77097.9837 0.0000 -77097.9837 -77097.9837 0.0000 -4230.6160 -4220.1164 329585.6008 -4230.6160 -4220.1164 LINE MINIMIZER BRACKET: DX 0.000546483 9.66503e-06 DU -0.240186 0.00138237 DUDX -872.919 -2.29722 13.0986 PRESSURE: 3936 -4388.64 -81.0092 -36.8374 -81.0092 -4380.05 13.884 -36.8374 13.884 -3922.86 GPRESSURE: 3936 -4377.14 -81.5828 -37.8477 -80.4586 -4371.45 14.862 -36.4495 14.865 -3911.7 ENERGY: 3936 2616.4389 3633.3088 5539.0462 9.4258 -91403.1989 2506.9932 0.0000 0.0000 0.0000 -77097.9861 0.0000 -77097.9861 -77097.9861 0.0000 -4230.5153 -4220.0977 329585.6008 -4230.5153 -4220.0977 LINE MINIMIZER BRACKET: DX 9.66503e-07 8.69853e-06 DU -0.0010379 0.00242028 DUDX -2.29722 -0.757774 13.0986 LINE MINIMIZER REDUCING GRADIENT FROM 2235.82 TO 2.23582 PRESSURE: 3937 -4385.66 -82.5386 -37.3448 -82.5386 -4376.67 14.3886 -37.3448 14.3886 -3918.4 GPRESSURE: 3937 -4376.59 -82.4541 -38.1894 -81.4137 -4369.22 14.9383 -36.6617 15.5853 -3910 ENERGY: 3937 2615.1845 3633.2507 5539.0529 9.4042 -91402.6445 2506.9544 0.0000 0.0000 0.0000 -77098.7979 0.0000 -77098.7979 -77098.7979 0.0000 -4226.9071 -4218.6012 329585.6008 -4226.9071 -4218.6012 PRESSURE: 3938 -4382.8 -84.0653 -37.8517 -84.0653 -4373.41 14.9114 -37.8517 14.9114 -3914.09 GPRESSURE: 3938 -4376.09 -83.3271 -38.525 -82.3658 -4367.03 15.0315 -36.8697 16.3232 -3908.37 ENERGY: 3938 2614.1606 3633.2887 5539.0640 9.3877 -91402.1261 2506.9333 0.0000 0.0000 0.0000 -77099.2918 0.0000 -77099.2918 -77099.2918 0.0000 -4223.4333 -4217.1613 329585.6008 -4223.4333 -4217.1613 PRESSURE: 3939 -4377.35 -87.1098 -38.8929 -87.1098 -4367.14 15.957 -38.8929 15.957 -3905.74 GPRESSURE: 3939 -4375.1 -85.0588 -39.2141 -84.2622 -4362.66 15.2227 -37.2956 17.8044 -3905.16 ENERGY: 3939 2612.8043 3633.6536 5539.0988 9.3704 -91401.0718 2506.9440 0.0000 0.0000 0.0000 -77099.2007 0.0000 -77099.2007 -77099.2007 0.0000 -4216.7418 -4214.3051 329585.6008 -4216.7418 -4214.3051 LINE MINIMIZER BRACKET: DX 0.000451906 0.000903812 DU -0.493894 0.0910512 DUDX -1454.5 -673.192 889.52 PRESSURE: 3940 -4380.38 -85.3814 -38.2947 -85.3814 -4370.63 15.355 -38.2947 15.355 -3910.4 GPRESSURE: 3940 -4375.64 -84.0715 -38.8181 -83.1827 -4365.12 15.104 -37.0483 16.9558 -3906.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3940 2613.4574 3633.4001 5539.0770 9.3777 -91401.6597 2506.9293 0.0000 0.0000 0.0000 -77099.4182 0.0000 -77099.4182 -77099.4182 0.0000 -4220.4686 -4215.9029 329585.6008 -4220.4686 -4215.9029 LINE MINIMIZER BRACKET: DX 0.000393082 0.00051073 DU -0.126469 0.21752 DUDX -673.192 6.4424 889.52 PRESSURE: 3941 -4380.63 -85.2377 -38.2499 -85.2377 -4370.91 15.3034 -38.2499 15.3034 -3910.76 GPRESSURE: 3941 -4375.7 -83.9853 -38.7884 -83.0886 -4365.31 15.0896 -37.0298 16.8848 -3907.08 ENERGY: 3941 2613.5199 3633.3857 5539.0756 9.3785 -91401.7091 2506.9291 0.0000 0.0000 0.0000 -77099.4203 0.0000 -77099.4203 -77099.4203 0.0000 -4220.7651 -4216.0315 329585.6008 -4220.7651 -4216.0315 LINE MINIMIZER BRACKET: DX 0.000353774 3.93082e-05 DU -0.128588 0.00211971 DUDX -673.192 -61.5231 6.4424 PRESSURE: 3942 -4380.56 -85.2742 -38.2592 -85.2742 -4370.83 15.3161 -38.2592 15.3161 -3910.67 GPRESSURE: 3942 -4375.69 -84.0065 -38.7937 -83.1119 -4365.26 15.0924 -37.0318 16.9027 -3907.06 ENERGY: 3942 2613.5030 3633.3895 5539.0760 9.3783 -91401.6975 2506.9291 0.0000 0.0000 0.0000 -77099.4216 0.0000 -77099.4216 -77099.4216 0.0000 -4220.6878 -4215.9990 329585.6008 -4220.6878 -4215.9990 LINE MINIMIZER BRACKET: DX 1.04738e-05 2.88345e-05 DU -0.0012546 0.00337431 DUDX -61.5231 -43.4099 6.4424 PRESSURE: 3943 -4380.54 -85.2878 -38.2646 -85.2878 -4370.81 15.3218 -38.2646 15.3218 -3910.63 GPRESSURE: 3943 -4375.68 -84.0146 -38.7979 -83.1207 -4365.24 15.0942 -37.0344 16.9103 -3907.04 ENERGY: 3943 2613.4968 3633.3909 5539.0761 9.3782 -91401.6929 2506.9292 0.0000 0.0000 0.0000 -77099.4217 0.0000 -77099.4217 -77099.4217 0.0000 -4220.6587 -4215.9865 329585.6008 -4220.6587 -4215.9865 LINE MINIMIZER BRACKET: DX 3.901e-06 2.49335e-05 DU -0.000140371 0.00351468 DUDX -43.4099 -36.6651 6.4424 PRESSURE: 3944 -4380.52 -85.2993 -38.2695 -85.2993 -4370.79 15.3282 -38.2695 15.3282 -3910.6 GPRESSURE: 3944 -4375.68 -84.0224 -38.8017 -83.1288 -4365.22 15.0983 -37.0376 16.918 -3907.03 ENERGY: 3944 2613.4927 3633.3918 5539.0762 9.3781 -91401.6882 2506.9292 0.0000 0.0000 0.0000 -77099.4202 0.0000 -77099.4202 -77099.4202 0.0000 -4220.6376 -4215.9765 329585.6008 -4220.6376 -4215.9765 LINE MINIMIZER BRACKET: DX 3.901e-06 2.57333e-06 DU -0.000140371 0.00157637 DUDX -43.4099 -36.6651 -32.2135 PRESSURE: 3945 -4380.54 -85.2878 -38.2646 -85.2878 -4370.81 15.3218 -38.2646 15.3218 -3910.63 GPRESSURE: 3945 -4375.68 -84.0146 -38.7978 -83.1207 -4365.24 15.0942 -37.0344 16.9103 -3907.04 ENERGY: 3945 2613.4968 3633.3909 5539.0761 9.3782 -91401.6929 2506.9292 0.0000 0.0000 0.0000 -77099.4217 0.0000 -77099.4217 -77099.4217 0.0000 -4220.6587 -4215.9865 329585.6008 -4220.6587 -4215.9865 LINE MINIMIZER REDUCING GRADIENT FROM 2862.74 TO 2.86274 PRESSURE: 3946 -4376.07 -84.3799 -38.0517 -84.3799 -4368.02 14.5888 -38.0517 14.5888 -3905.41 GPRESSURE: 3946 -4375.8 -83.4349 -38.9942 -82.4313 -4365.96 13.8073 -36.9513 15.9437 -3906.23 ENERGY: 3946 2611.9359 3633.1272 5539.0791 9.3605 -91401.0510 2507.1756 0.0000 0.0000 0.0000 -77100.3727 0.0000 -77100.3727 -77100.3727 0.0000 -4216.5011 -4215.9973 329585.6008 -4216.5011 -4215.9973 PRESSURE: 3947 -4371.77 -83.4986 -37.8097 -83.4986 -4365.35 13.8449 -37.8097 13.8449 -3900.26 GPRESSURE: 3947 -4375.98 -82.8795 -39.1566 -81.767 -4366.69 12.512 -36.8356 14.9668 -3905.39 ENERGY: 3947 2610.5864 3632.9441 5539.0854 9.3457 -91400.4181 2507.4459 0.0000 0.0000 0.0000 -77101.0105 0.0000 -77101.0105 -77101.0105 0.0000 -4212.4615 -4216.0197 329585.6008 -4212.4615 -4216.0197 PRESSURE: 3948 -4363.53 -81.7042 -37.3655 -81.7042 -4360.25 12.315 -37.3655 12.315 -3890.25 GPRESSURE: 3948 -4376.36 -81.735 -39.5055 -80.3988 -4368.08 9.8888 -36.626 12.9792 -3903.69 ENERGY: 3948 2608.5215 3632.8198 5539.1082 9.3250 -91399.1273 2508.0580 0.0000 0.0000 0.0000 -77101.2947 0.0000 -77101.2947 -77101.2947 0.0000 -4204.6762 -4216.0447 329585.6008 -4204.6762 -4216.0447 PRESSURE: 3949 -4348.46 -78.1649 -36.5096 -78.1649 -4351.34 9.25091 -36.5096 9.25091 -3871.46 GPRESSURE: 3949 -4377.19 -79.4832 -40.1702 -77.7053 -4370.9 4.67651 -36.1732 9.03283 -3900.34 ENERGY: 3949 2606.9284 3633.5389 5539.1941 9.3189 -91396.5662 2509.5677 0.0000 0.0000 0.0000 -77098.0184 0.0000 -77098.0184 -77098.0184 0.0000 -4190.4222 -4216.1413 329585.6008 -4190.4222 -4216.1413 LINE MINIMIZER BRACKET: DX 0.000770504 0.00154101 DU -0.284227 3.27638 DUDX -1197.63 467.13 3797.03 PRESSURE: 3950 -4365.77 -82.1934 -37.4935 -82.1934 -4361.62 12.7511 -37.4935 12.7511 -3893 GPRESSURE: 3950 -4376.24 -82.0426 -39.4148 -80.7699 -4367.68 10.6281 -36.6901 13.5422 -3904.16 TIMING: 3950 CPU: 39.1424, 0.00959324/step Wall: 39.1424, 0.00959322/step, 0.000133239 hours remaining, 3646.230469 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 2609.0133 3632.8221 5539.1005 9.3296 -91399.4797 2507.8774 0.0000 0.0000 0.0000 -77101.3369 0.0000 -77101.3369 -77101.3369 0.0000 -4206.7983 -4216.0276 329585.6008 -4206.7983 -4216.0276 LINE MINIMIZER BRACKET: DX 0.000555241 0.000215263 DU -0.326371 0.0421448 DUDX -1197.63 2.01506 467.13 LINE MINIMIZER REDUCING GRADIENT FROM 3239.92 TO 3.23992 PRESSURE: 3951 -4370.5 -83.7865 -37.2842 -83.7865 -4366.55 12.5805 -37.2842 12.5805 -3904.84 GPRESSURE: 3951 -4376.2 -84.5626 -39.6487 -83.7401 -4368.77 11.9361 -36.4002 14.6225 -3908.69 ENERGY: 3951 2610.8423 3633.5862 5539.0732 9.3520 -91404.6659 2508.9240 0.0000 0.0000 0.0000 -77102.8881 0.0000 -77102.8881 -77102.8881 0.0000 -4213.9652 -4217.8889 329585.6008 -4213.9652 -4217.8889 PRESSURE: 3952 -4375.71 -85.4245 -37.1001 -85.4245 -4371.96 12.3986 -37.1001 12.3986 -3917.24 GPRESSURE: 3952 -4376.15 -87.1188 -39.8715 -86.7472 -4369.84 13.2318 -36.0972 15.6908 -3913.28 ENERGY: 3952 2613.6619 3634.6514 5539.0649 9.4053 -91409.8568 2510.0834 0.0000 0.0000 0.0000 -77102.9898 0.0000 -77102.9898 -77102.9898 0.0000 -4221.6391 -4219.7578 329585.6008 -4221.6391 -4219.7578 PRESSURE: 3953 -4387.76 -88.711 -36.8481 -88.711 -4384.28 12.1553 -36.8481 12.1553 -3943.52 GPRESSURE: 3953 -4376.15 -92.2139 -40.3263 -92.7552 -4371.97 15.9474 -35.4768 17.9579 -3922.46 ENERGY: 3953 2622.2711 3637.6852 5539.1053 9.6046 -91420.2595 2512.7398 0.0000 0.0000 0.0000 -77098.8535 0.0000 -77098.8535 -77098.8535 0.0000 -4238.5162 -4223.5251 329585.6008 -4238.5162 -4223.5251 LINE MINIMIZER BRACKET: DX 0.000701543 0.00140309 DU -0.101709 4.1363 DUDX -1174.88 889.033 5015.6 PRESSURE: 3954 -4373.42 -84.7177 -37.1604 -84.7177 -4369.6 12.4696 -37.1604 12.4696 -3911.85 GPRESSURE: 3954 -4376.18 -86.0186 -39.7621 -85.4506 -4369.41 12.667 -36.214 15.2247 -3911.31 ENERGY: 3954 2612.3285 3634.1566 5539.0661 9.3786 -91407.6345 2509.5712 0.0000 0.0000 0.0000 -77103.1335 0.0000 -77103.1335 -77103.1335 0.0000 -4218.2895 -4218.9659 329585.6008 -4218.2895 -4218.9659 LINE MINIMIZER BRACKET: DX 0.000399953 0.000301589 DU -0.245392 0.143683 DUDX -1174.88 1.84684 889.033 LINE MINIMIZER REDUCING GRADIENT FROM 2946.61 TO 2.94661 PRESSURE: 3955 -4381.95 -85.9093 -37.7331 -85.9093 -4375.4 10.5928 -37.7331 10.5928 -3914 GPRESSURE: 3955 -4376.43 -85.4519 -39.0575 -85.7203 -4368.9 11.3861 -36.1069 13.7316 -3907.82 ENERGY: 3955 2615.2726 3634.3883 5539.0243 9.4272 -91413.1208 2510.4174 0.0000 0.0000 0.0000 -77104.5910 0.0000 -77104.5910 -77104.5910 0.0000 -4223.7827 -4217.7153 329585.6008 -4223.7827 -4217.7153 PRESSURE: 3956 -4390.98 -87.0616 -38.2733 -87.0616 -4381.7 8.73587 -38.2733 8.73587 -3916.63 GPRESSURE: 3956 -4376.77 -84.8466 -38.2964 -85.9499 -4368.47 10.1244 -35.9426 12.2567 -3904.41 ENERGY: 3956 2618.9830 3634.8673 5538.9909 9.4907 -91418.6776 2511.3574 0.0000 0.0000 0.0000 -77104.9883 0.0000 -77104.9883 -77104.9883 0.0000 -4229.7681 -4216.5499 329585.6008 -4229.7681 -4216.5499 PRESSURE: 3957 -4410.17 -89.4023 -39.5225 -89.4023 -4395.63 4.89225 -39.5225 4.89225 -3923.21 GPRESSURE: 3957 -4377.34 -83.6635 -36.8697 -86.4423 -4367.75 7.46561 -35.7037 9.17358 -3897.69 ENERGY: 3957 2628.7026 3636.5673 5538.9492 9.6625 -91429.8233 2513.5181 0.0000 0.0000 0.0000 -77102.4237 0.0000 -77102.4237 -77102.4237 0.0000 -4243.0049 -4214.2602 329585.6008 -4243.0049 -4214.2602 LINE MINIMIZER BRACKET: DX 0.000703542 0.00140708 DU -0.397257 2.56462 DUDX -1345.33 255.41 3455.81 PRESSURE: 3958 -4389.56 -86.8901 -38.1975 -86.8901 -4380.66 9.01013 -38.1975 9.01013 -3916.2 GPRESSURE: 3958 -4376.73 -84.9488 -38.4251 -85.9225 -4368.5 10.3071 -35.9771 12.4711 -3904.95 ENERGY: 3958 2618.3549 3634.7764 5538.9955 9.4798 -91417.8107 2511.2049 0.0000 0.0000 0.0000 -77104.9992 0.0000 -77104.9992 -77104.9992 0.0000 -4228.8073 -4216.7291 329585.6008 -4228.8073 -4216.7291 LINE MINIMIZER BRACKET: DX 0.000593983 0.00010956 DU -0.408158 0.0109011 DUDX -1345.33 6.12923 255.41 PRESSURE: 3959 -4388.76 -86.7893 -38.1392 -86.7893 -4380.11 9.17058 -38.1392 9.17058 -3915.95 GPRESSURE: 3959 -4376.67 -84.9963 -38.4769 -85.8991 -4368.53 10.4175 -35.9796 12.6 -3905.22 ENERGY: 3959 2618.0221 3634.7297 5538.9981 9.4741 -91417.3241 2511.1231 0.0000 0.0000 0.0000 -77104.9771 0.0000 -77104.9771 -77104.9771 0.0000 -4228.2711 -4216.8062 329585.6008 -4228.2711 -4216.8062 LINE MINIMIZER BRACKET: DX 5.93983e-05 0.00010956 DU -0.0221248 0.0109011 DUDX -128.973 6.12923 255.41 PRESSURE: 3960 -4389.48 -86.8815 -38.1962 -86.8815 -4380.6 9.02385 -38.1962 9.02385 -3916.17 GPRESSURE: 3960 -4376.72 -84.955 -38.4351 -85.9214 -4368.5 10.3158 -35.9819 12.4818 -3904.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3960 2618.3213 3634.7717 5538.9958 9.4792 -91417.7588 2511.1967 0.0000 0.0000 0.0000 -77104.9941 0.0000 -77104.9941 -77104.9941 0.0000 -4228.7497 -4216.7329 329585.6008 -4228.7497 -4216.7329 LINE MINIMIZER BRACKET: DX 5.93983e-06 0.00010956 DU -0.00506344 0.0109011 DUDX -7.36912 6.12923 255.41 PRESSURE: 3961 -4389.56 -86.889 -38.1972 -86.889 -4380.65 9.00994 -38.1972 9.00994 -3916.19 GPRESSURE: 3961 -4376.73 -84.9492 -38.426 -85.9222 -4368.5 10.3063 -35.9776 12.4707 -3904.95 ENERGY: 3961 2618.3515 3634.7759 5538.9956 9.4798 -91417.8039 2511.2040 0.0000 0.0000 0.0000 -77104.9970 0.0000 -77104.9970 -77104.9970 0.0000 -4228.7997 -4216.7275 329585.6008 -4228.7997 -4216.7275 LINE MINIMIZER BRACKET: DX 5.93983e-07 0.00010956 DU -0.00213786 0.0109011 DUDX 4.77663 6.12923 255.41 PRESSURE: 3962 -4389.56 -86.8901 -38.1975 -86.8901 -4380.66 9.01013 -38.1975 9.01013 -3916.2 GPRESSURE: 3962 -4376.73 -84.9487 -38.4251 -85.9225 -4368.5 10.3071 -35.9771 12.4711 -3904.95 ENERGY: 3962 2618.3549 3634.7764 5538.9955 9.4798 -91417.8107 2511.2049 0.0000 0.0000 0.0000 -77104.9992 0.0000 -77104.9992 -77104.9992 0.0000 -4228.8073 -4216.7291 329585.6008 -4228.8073 -4216.7291 LINE MINIMIZER REDUCING GRADIENT FROM 3642.15 TO 3.64215 PRESSURE: 3963 -4382.1 -85.8387 -38.137 -85.8387 -4372.32 11.4271 -38.137 11.4271 -3915.88 GPRESSURE: 3963 -4374.69 -82.6536 -36.8284 -83.3967 -4365.1 10.6647 -35.1214 12.1819 -3909.68 ENERGY: 3963 2616.7459 3633.4697 5538.9319 9.4911 -91417.4564 2512.2219 0.0000 0.0000 0.0000 -77106.5959 0.0000 -77106.5959 -77106.5959 0.0000 -4223.4324 -4216.4890 329585.6008 -4223.4324 -4216.4890 PRESSURE: 3964 -4375.03 -84.7468 -38.0685 -84.7468 -4364.44 13.822 -38.0685 13.822 -3916.02 GPRESSURE: 3964 -4372.59 -80.3187 -35.2001 -80.8352 -4361.71 11.0017 -34.2354 11.8705 -3914.43 ENERGY: 3964 2615.9720 3632.4436 5538.8768 9.5123 -91417.0976 2513.3380 0.0000 0.0000 0.0000 -77106.9550 0.0000 -77106.9550 -77106.9550 0.0000 -4218.4950 -4216.2461 329585.6008 -4218.4950 -4216.2461 PRESSURE: 3965 -4362.35 -82.6534 -38.0227 -82.6534 -4350.04 18.5546 -38.0227 18.5546 -3917.56 GPRESSURE: 3965 -4368.58 -75.7459 -31.9645 -75.802 -4354.99 11.6264 -32.4684 11.2078 -3923.87 ENERGY: 3965 2616.9317 3631.2340 5538.7923 9.5851 -91416.4104 2515.8668 0.0000 0.0000 0.0000 -77104.0005 0.0000 -77104.0005 -77104.0005 0.0000 -4209.9839 -4215.8137 329585.6008 -4209.9839 -4215.8137 LINE MINIMIZER BRACKET: DX 0.000598506 0.00119701 DU -0.359051 2.95446 DUDX -1587.23 468.327 4583.55 PRESSURE: 3966 -4376.55 -84.9624 -38.0816 -84.9624 -4366.14 13.2972 -38.0816 13.2972 -3915.94 GPRESSURE: 3966 -4373.06 -80.806 -35.5578 -81.3736 -4362.47 10.9273 -34.4294 11.9388 -3913.38 ENERGY: 3966 2616.0702 3632.6445 5538.8881 9.5068 -91417.1787 2513.0848 0.0000 0.0000 0.0000 -77106.9842 0.0000 -77106.9842 -77106.9842 0.0000 -4219.5422 -4216.3015 329585.6008 -4219.5422 -4216.3015 LINE MINIMIZER BRACKET: DX 0.00046731 0.000131195 DU -0.388297 0.0292461 DUDX -1587.23 17.6663 468.327 PRESSURE: 3967 -4377.11 -85.0633 -38.0675 -85.0633 -4366.74 13.0949 -38.0675 13.0949 -3915.91 GPRESSURE: 3967 -4373.24 -81.0044 -35.6663 -81.5895 -4362.72 10.8856 -34.48 11.9476 -3913 ENERGY: 3967 2616.1148 3632.7194 5538.8923 9.5049 -91417.2065 2512.9958 0.0000 0.0000 0.0000 -77106.9793 0.0000 -77106.9793 -77106.9793 0.0000 -4219.9193 -4216.3200 329585.6008 -4219.9193 -4216.3200 LINE MINIMIZER BRACKET: DX 4.6731e-05 0.000131195 DU -0.00487144 0.0292461 DUDX -142.87 17.6663 468.327 PRESSURE: 3968 -4376.61 -84.9743 -38.0814 -84.9743 -4366.2 13.278 -38.0814 13.278 -3915.94 GPRESSURE: 3968 -4373.08 -80.8271 -35.57 -81.3969 -4362.5 10.9241 -34.4358 11.9408 -3913.34 ENERGY: 3968 2616.0744 3632.6519 5538.8885 9.5066 -91417.1838 2513.0759 0.0000 0.0000 0.0000 -77106.9864 0.0000 -77106.9864 -77106.9864 0.0000 -4219.5825 -4216.3060 329585.6008 -4219.5825 -4216.3060 LINE MINIMIZER BRACKET: DX 4.20579e-05 4.6731e-06 DU -0.00705457 0.00218313 DUDX -142.87 1.61353 17.6663 LINE MINIMIZER REDUCING GRADIENT FROM 3224.44 TO 3.22444 PRESSURE: 3969 -4363.49 -86.8772 -39.2316 -86.8772 -4355.18 14.7155 -39.2316 14.7155 -3905.05 GPRESSURE: 3969 -4369.4 -83.8553 -36.1616 -83.9011 -4360.16 11.6325 -35.9815 12.5977 -3908.77 ENERGY: 3969 2612.9498 3630.9640 5538.8649 9.4630 -91414.7854 2514.1298 0.0000 0.0000 0.0000 -77108.4139 0.0000 -77108.4139 -77108.4139 0.0000 -4207.9072 -4212.7763 329585.6008 -4207.9072 -4212.7763 PRESSURE: 3970 -4350.78 -88.8039 -40.3727 -88.8039 -4344.58 16.1152 -40.3727 16.1152 -3894.52 GPRESSURE: 3970 -4365.77 -86.9005 -36.7305 -86.4293 -4357.89 12.3099 -37.5012 13.2242 -3904.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3970 2610.6233 3629.5458 5538.8550 9.4388 -91412.3883 2515.2632 0.0000 0.0000 0.0000 -77108.6621 0.0000 -77108.6621 -77108.6621 0.0000 -4196.6240 -4209.2791 329585.6008 -4196.6240 -4209.2791 PRESSURE: 3971 -4326.62 -92.7402 -42.7014 -92.7402 -4324.38 18.9378 -42.7014 18.9378 -3874.64 GPRESSURE: 3971 -4358.7 -93.061 -37.8679 -91.5532 -4353.3 13.7019 -40.5299 14.5172 -3895.06 ENERGY: 3971 2608.3648 3627.5191 5538.8764 9.4488 -91407.5805 2517.7687 0.0000 0.0000 0.0000 -77105.6027 0.0000 -77105.6027 -77105.6027 0.0000 -4175.2136 -4202.3544 329585.6008 -4175.2136 -4202.3544 LINE MINIMIZER BRACKET: DX 0.000619505 0.00123901 DU -0.248232 3.05942 DUDX -1321.69 581.1 4387.83 PRESSURE: 3972 -4354.52 -88.2274 -40.0374 -88.2274 -4347.68 15.7186 -40.0374 15.7186 -3897.59 GPRESSURE: 3972 -4366.86 -85.9913 -36.5676 -85.675 -4358.56 12.1275 -37.0552 13.0552 -3905.53 ENERGY: 3972 2611.2287 3629.9374 5538.8565 9.4439 -91413.1013 2514.9195 0.0000 0.0000 0.0000 -77108.7152 0.0000 -77108.7152 -77108.7152 0.0000 -4199.9267 -4210.3157 329585.6008 -4199.9267 -4210.3157 LINE MINIMIZER BRACKET: DX 0.00043617 0.000183335 DU -0.301358 0.0531266 DUDX -1321.69 17.9336 581.1 PRESSURE: 3973 -4355.4 -88.0883 -39.9525 -88.0883 -4348.43 15.6134 -39.9525 15.6134 -3898.32 GPRESSURE: 3973 -4367.11 -85.7743 -36.5229 -85.4934 -4358.73 12.0726 -36.9435 13.0042 -3905.85 ENERGY: 3973 2611.3830 3630.0341 5538.8570 9.4454 -91413.2708 2514.8388 0.0000 0.0000 0.0000 -77108.7126 0.0000 -77108.7126 -77108.7126 0.0000 -4200.7172 -4210.5622 329585.6008 -4200.7172 -4210.5622 LINE MINIMIZER BRACKET: DX 4.3617e-05 0.000183335 DU -0.00268391 0.0531266 DUDX -116.033 17.9336 581.1 PRESSURE: 3974 -4354.61 -88.2107 -40.0288 -88.2107 -4347.77 15.7057 -40.0288 15.7057 -3897.67 GPRESSURE: 3974 -4366.88 -85.966 -36.5634 -85.6534 -4358.58 12.1201 -37.0436 13.0485 -3905.57 ENERGY: 3974 2611.2459 3629.9483 5538.8565 9.4441 -91413.1214 2514.9104 0.0000 0.0000 0.0000 -77108.7163 0.0000 -77108.7163 -77108.7163 0.0000 -4200.0170 -4210.3447 329585.6008 -4200.0170 -4210.3447 LINE MINIMIZER BRACKET: DX 3.86954e-05 4.92159e-06 DU -0.00369797 0.00101405 DUDX -116.033 2.81496 17.9336 LINE MINIMIZER REDUCING GRADIENT FROM 2779.47 TO 2.77947 PRESSURE: 3975 -4360.78 -85.0563 -37.8917 -85.0563 -4349.71 13.0595 -37.8917 13.0595 -3899.92 GPRESSURE: 3975 -4367.81 -84.0423 -35.3569 -83.3936 -4356.97 11.5144 -36.0958 12.9271 -3902.26 ENERGY: 3975 2612.2629 3630.2191 5538.8350 9.4179 -91416.4516 2515.7094 0.0000 0.0000 0.0000 -77110.0073 0.0000 -77110.0073 -77110.0073 0.0000 -4203.4699 -4209.0119 329585.6008 -4203.4699 -4209.0119 PRESSURE: 3976 -4367.22 -81.9208 -35.7614 -81.9208 -4351.91 10.4469 -35.7614 10.4469 -3902.42 GPRESSURE: 3976 -4368.73 -82.1334 -34.1507 -81.1483 -4355.32 10.9386 -35.1448 12.8357 -3898.91 ENERGY: 3976 2613.9187 3630.7386 5538.8272 9.4090 -91419.7347 2516.5694 0.0000 0.0000 0.0000 -77110.2717 0.0000 -77110.2717 -77110.2717 0.0000 -4207.1827 -4207.6533 329585.6008 -4207.1827 -4207.6533 PRESSURE: 3977 -4381.12 -75.758 -31.4517 -75.758 -4357.24 5.19507 -31.4517 5.19507 -3908.47 GPRESSURE: 3977 -4370.77 -78.4101 -31.6667 -76.7573 -4352.1 9.76074 -33.1553 12.6259 -3892.38 ENERGY: 3977 2619.1459 3632.5233 5538.8530 9.4430 -91426.3496 2518.4725 0.0000 0.0000 0.0000 -77107.9119 0.0000 -77107.9119 -77107.9119 0.0000 -4215.6113 -4205.0833 329585.6008 -4215.6113 -4205.0833 LINE MINIMIZER BRACKET: DX 0.000628346 0.00125669 DU -0.264437 2.35987 DUDX -1223.85 331.134 3440.16 PRESSURE: 3978 -4365.76 -82.5912 -36.2254 -82.5912 -4351.4 11.0106 -36.2254 11.0106 -3901.83 GPRESSURE: 3978 -4368.5 -82.5336 -34.4117 -81.6227 -4355.68 11.0539 -35.3502 12.8448 -3899.64 ENERGY: 3978 2613.4993 3630.6029 5538.8277 9.4095 -91419.0053 2516.3748 0.0000 0.0000 0.0000 -77110.2910 0.0000 -77110.2910 -77110.2910 0.0000 -4206.3305 -4207.9428 329585.6008 -4206.3305 -4207.9428 LINE MINIMIZER BRACKET: DX 0.00049 0.000138346 DU -0.283736 0.0192986 DUDX -1223.85 -11.2163 331.134 PRESSURE: 3979 -4365.91 -82.5254 -36.1805 -82.5254 -4351.45 10.9564 -36.1805 10.9564 -3901.89 GPRESSURE: 3979 -4368.53 -82.4951 -34.3871 -81.5767 -4355.65 11.0443 -35.3313 12.8461 -3899.57 ENERGY: 3979 2613.5399 3630.6159 5538.8277 9.4094 -91419.0791 2516.3942 0.0000 0.0000 0.0000 -77110.2921 0.0000 -77110.2921 -77110.2921 0.0000 -4206.4160 -4207.9149 329585.6008 -4206.4160 -4207.9149 LINE MINIMIZER BRACKET: DX 1.38346e-05 0.000124511 DU -0.00104275 0.0203413 DUDX -11.2163 23.0194 331.134 PRESSURE: 3980 -4365.89 -82.5336 -36.187 -82.5336 -4351.45 10.9632 -36.187 10.9632 -3901.88 GPRESSURE: 3980 -4368.53 -82.5 -34.3911 -81.5825 -4355.65 11.0459 -35.3349 12.8464 -3899.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3980 2613.5351 3630.6144 5538.8277 9.4094 -91419.0700 2516.3919 0.0000 0.0000 0.0000 -77110.2915 0.0000 -77110.2915 -77110.2915 0.0000 -4206.4055 -4207.9177 329585.6008 -4206.4055 -4207.9177 LINE MINIMIZER BRACKET: DX 1.61834e-06 0.000124511 DU -0.000526678 0.0203413 DUDX 19.0128 23.0194 331.134 PRESSURE: 3981 -4365.91 -82.5254 -36.1805 -82.5254 -4351.45 10.9564 -36.1805 10.9564 -3901.89 GPRESSURE: 3981 -4368.53 -82.4951 -34.3871 -81.5767 -4355.65 11.0443 -35.3314 12.8461 -3899.57 ENERGY: 3981 2613.5399 3630.6159 5538.8277 9.4094 -91419.0791 2516.3942 0.0000 0.0000 0.0000 -77110.2921 0.0000 -77110.2921 -77110.2921 0.0000 -4206.4160 -4207.9149 329585.6008 -4206.4160 -4207.9149 LINE MINIMIZER REDUCING GRADIENT FROM 2744.76 TO 2.74476 PRESSURE: 3982 -4376.89 -84.1437 -36.7676 -84.1437 -4358.35 10.3398 -36.7676 10.3398 -3912.1 GPRESSURE: 3982 -4371.04 -84.1745 -36.0701 -83.0634 -4354.65 10.9233 -36.5974 13.2117 -3902.55 ENERGY: 3982 2616.0225 3631.3541 5538.7987 9.3933 -91424.7095 2517.6899 0.0000 0.0000 0.0000 -77111.4510 0.0000 -77111.4510 -77111.4510 0.0000 -4215.7764 -4209.4126 329585.6008 -4215.7764 -4209.4126 PRESSURE: 3983 -4388.13 -85.8034 -37.2797 -85.8034 -4365.52 9.72558 -37.2797 9.72558 -3922.68 GPRESSURE: 3983 -4373.55 -85.8942 -37.6644 -84.591 -4353.67 10.8089 -37.7754 13.5852 -3905.63 ENERGY: 3983 2619.1253 3632.3242 5538.7786 9.3835 -91430.3521 2519.0439 0.0000 0.0000 0.0000 -77111.6967 0.0000 -77111.6967 -77111.6967 0.0000 -4225.4425 -4210.9508 329585.6008 -4225.4425 -4210.9508 PRESSURE: 3984 -4411.38 -89.1852 -38.2468 -89.1852 -4380.87 8.50399 -38.2468 8.50399 -3944.93 GPRESSURE: 3984 -4378.58 -89.3787 -40.7724 -87.7036 -4351.95 10.5928 -40.0278 14.3394 -3912.03 ENERGY: 3984 2627.1915 3634.9603 5538.7649 9.3830 -91441.7041 2521.9260 0.0000 0.0000 0.0000 -77109.4784 0.0000 -77109.4784 -77109.4784 0.0000 -4245.7269 -4214.1849 329585.6008 -4245.7269 -4214.1849 LINE MINIMIZER BRACKET: DX 0.000595537 0.00119107 DU -0.245696 2.21828 DUDX -1200.3 344.333 3434.15 PRESSURE: 3985 -4385.57 -85.4229 -37.16 -85.4229 -4363.89 9.8587 -37.16 9.8587 -3920.23 GPRESSURE: 3985 -4373.01 -85.5004 -37.3003 -84.2419 -4353.92 10.8275 -37.5067 13.4934 -3904.92 ENERGY: 3985 2618.3650 3632.0831 5538.7824 9.3852 -91429.0822 2518.7308 0.0000 0.0000 0.0000 -77111.7356 0.0000 -77111.7356 -77111.7356 0.0000 -4223.2340 -4210.6148 329585.6008 -4223.2340 -4210.6148 LINE MINIMIZER BRACKET: DX 0.000460074 0.000135463 DU -0.284647 0.0389508 DUDX -1200.3 -7.0366 344.333 PRESSURE: 3986 -4385.83 -85.4655 -37.1753 -85.4655 -4364.06 9.8518 -37.1753 9.8518 -3920.48 GPRESSURE: 3986 -4373.07 -85.5449 -37.3401 -84.2817 -4353.89 10.8317 -37.5369 13.5097 -3904.99 ENERGY: 3986 2618.4396 3632.1067 5538.7820 9.3850 -91429.2092 2518.7620 0.0000 0.0000 0.0000 -77111.7339 0.0000 -77111.7339 -77111.7339 0.0000 -4223.4541 -4210.6484 329585.6008 -4223.4541 -4210.6484 LINE MINIMIZER BRACKET: DX 0.000460074 1.35463e-05 DU -0.284647 0.00173459 DUDX -1200.3 -7.0366 28.0994 PRESSURE: 3987 -4385.6 -85.428 -37.1612 -85.428 -4363.91 9.85643 -37.1612 9.85643 -3920.26 GPRESSURE: 3987 -4373.02 -85.5058 -37.3037 -84.2468 -4353.91 10.8264 -37.5094 13.4934 -3904.92 ENERGY: 3987 2618.3725 3632.0855 5538.7824 9.3852 -91429.0955 2518.7339 0.0000 0.0000 0.0000 -77111.7361 0.0000 -77111.7361 -77111.7361 0.0000 -4223.2567 -4210.6188 329585.6008 -4223.2567 -4210.6188 LINE MINIMIZER BRACKET: DX 1.35463e-06 1.21917e-05 DU -0.000502855 0.00223744 DUDX -7.0366 -3.52837 28.0994 PRESSURE: 3988 -4385.63 -85.432 -37.1635 -85.432 -4363.92 9.85606 -37.1635 9.85606 -3920.28 GPRESSURE: 3988 -4373.02 -85.51 -37.3082 -84.2506 -4353.91 10.8271 -37.5132 13.4952 -3904.93 ENERGY: 3988 2618.3792 3632.0876 5538.7823 9.3852 -91429.1062 2518.7367 0.0000 0.0000 0.0000 -77111.7352 0.0000 -77111.7352 -77111.7352 0.0000 -4223.2757 -4210.6210 329585.6008 -4223.2757 -4210.6210 LINE MINIMIZER BRACKET: DX 1.35463e-06 1.21917e-06 DU -0.000502855 0.000910024 DUDX -7.0366 -3.52837 -0.368398 PRESSURE: 3989 -4385.6 -85.428 -37.1612 -85.428 -4363.91 9.85644 -37.1612 9.85644 -3920.26 GPRESSURE: 3989 -4373.02 -85.5057 -37.3037 -84.2468 -4353.91 10.8264 -37.5094 13.4934 -3904.92 ENERGY: 3989 2618.3725 3632.0855 5538.7824 9.3852 -91429.0955 2518.7339 0.0000 0.0000 0.0000 -77111.7361 0.0000 -77111.7361 -77111.7361 0.0000 -4223.2567 -4210.6188 329585.6008 -4223.2567 -4210.6188 LINE MINIMIZER REDUCING GRADIENT FROM 2887.4 TO 2.8874 PRESSURE: 3990 -4384.82 -85.0929 -36.2323 -85.0929 -4367.64 10.2332 -36.2323 10.2332 -3915.6 GPRESSURE: 3990 -4374.46 -85.285 -36.9992 -83.999 -4358.08 10.1905 -36.9194 13.4147 -3903.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3990 2617.7255 3631.9992 5538.7466 9.3752 -91430.5700 2519.8068 0.0000 0.0000 0.0000 -77112.9168 0.0000 -77112.9168 -77112.9168 0.0000 -4222.6876 -4212.1252 329585.6008 -4222.6876 -4212.1252 PRESSURE: 3991 -4384.35 -84.7339 -35.2961 -84.7339 -4371.7 10.6089 -35.2961 10.6089 -3911.24 GPRESSURE: 3991 -4375.94 -85.0291 -36.6834 -83.7215 -4362.29 9.5543 -36.3201 13.335 -3902.75 ENERGY: 3991 2617.6918 3632.1226 5538.7200 9.3747 -91432.0557 2520.9434 0.0000 0.0000 0.0000 -77113.2032 0.0000 -77113.2032 -77113.2032 0.0000 -4222.4280 -4213.6575 329585.6008 -4222.4280 -4213.6575 PRESSURE: 3992 -4384.3 -84.1099 -33.4739 -84.1099 -4380.6 11.3696 -33.4739 11.3696 -3903.43 GPRESSURE: 3992 -4378.98 -84.5848 -36.0885 -83.2352 -4370.66 8.28868 -35.151 13.1895 -3900.59 ENERGY: 3992 2619.4645 3632.9983 5538.6944 9.4016 -91435.0097 2523.4067 0.0000 0.0000 0.0000 -77111.0442 0.0000 -77111.0442 -77111.0442 0.0000 -4222.7793 -4216.7427 329585.6008 -4222.7793 -4216.7427 LINE MINIMIZER BRACKET: DX 0.000560826 0.00112165 DU -0.286452 2.15901 DUDX -1287.99 310.871 3506.87 PRESSURE: 3993 -4384.41 -84.7969 -35.478 -84.7969 -4370.89 10.554 -35.478 10.554 -3912.03 GPRESSURE: 3993 -4375.65 -85.0728 -36.7479 -83.77 -4361.47 9.69128 -36.4386 13.3649 -3902.94 ENERGY: 3993 2617.6511 3632.0832 5538.7243 9.3740 -91431.7647 2520.7235 0.0000 0.0000 0.0000 -77113.2085 0.0000 -77113.2085 -77113.2085 0.0000 -4222.4426 -4213.3549 329585.6008 -4222.4426 -4213.3549 LINE MINIMIZER BRACKET: DX 0.000454731 0.000106096 DU -0.291715 0.00526254 DUDX -1287.99 8.45168 310.871 PRESSURE: 3994 -4384.45 -84.8235 -35.5534 -84.8235 -4370.57 10.5337 -35.5534 10.5337 -3912.35 GPRESSURE: 3994 -4375.54 -85.0911 -36.7737 -83.7903 -4361.14 9.75388 -36.4863 13.3819 -3903.01 ENERGY: 3994 2617.6404 3632.0686 5538.7263 9.3739 -91431.6439 2520.6300 0.0000 0.0000 0.0000 -77113.2047 0.0000 -77113.2047 -77113.2047 0.0000 -4222.4568 -4213.2302 329585.6008 -4222.4568 -4213.2302 LINE MINIMIZER BRACKET: DX 4.54731e-05 0.000106096 DU -0.00373614 0.00526254 DUDX -121.184 8.45168 310.871 PRESSURE: 3995 -4384.41 -84.7993 -35.4851 -84.7993 -4370.86 10.5486 -35.4851 10.5486 -3912.06 GPRESSURE: 3995 -4375.64 -85.0746 -36.7503 -83.7719 -4361.44 9.69412 -36.443 13.3633 -3902.95 ENERGY: 3995 2617.6499 3632.0817 5538.7245 9.3740 -91431.7532 2520.7142 0.0000 0.0000 0.0000 -77113.2089 0.0000 -77113.2089 -77113.2089 0.0000 -4222.4446 -4213.3428 329585.6008 -4222.4446 -4213.3428 LINE MINIMIZER BRACKET: DX 4.09257e-05 4.54731e-06 DU -0.00417371 0.00043757 DUDX -121.184 -4.51147 8.45168 PRESSURE: 3996 -4384.41 -84.799 -35.4844 -84.799 -4370.87 10.5489 -35.4844 10.5489 -3912.06 GPRESSURE: 3996 -4375.64 -85.0743 -36.75 -83.7717 -4361.44 9.69365 -36.4425 13.3633 -3902.95 ENERGY: 3996 2617.6500 3632.0818 5538.7245 9.3740 -91431.7543 2520.7151 0.0000 0.0000 0.0000 -77113.2089 0.0000 -77113.2089 -77113.2089 0.0000 -4222.4444 -4213.3440 329585.6008 -4222.4444 -4213.3440 LINE MINIMIZER BRACKET: DX 4.09257e-05 4.54731e-07 DU -0.00417371 4.68658e-05 DUDX -121.184 -4.51147 -3.21544 PRESSURE: 3997 -4384.41 -84.7993 -35.4851 -84.7993 -4370.86 10.5486 -35.4851 10.5486 -3912.06 GPRESSURE: 3997 -4375.64 -85.0745 -36.7503 -83.7719 -4361.44 9.69412 -36.443 13.3633 -3902.95 ENERGY: 3997 2617.6499 3632.0817 5538.7245 9.3740 -91431.7532 2520.7142 0.0000 0.0000 0.0000 -77113.2089 0.0000 -77113.2089 -77113.2089 0.0000 -4222.4446 -4213.3428 329585.6008 -4222.4446 -4213.3428 LINE MINIMIZER REDUCING GRADIENT FROM 2388.61 TO 2.38861 PRESSURE: 3998 -4376.32 -83.5616 -34.7277 -83.5616 -4359.91 10.8475 -34.7277 10.8475 -3899.85 GPRESSURE: 3998 -4376.24 -85.1265 -36.0822 -83.1957 -4359 10.0879 -35.8009 13.6729 -3899.03 ENERGY: 3998 2614.2228 3631.8560 5538.6798 9.4043 -91429.7832 2521.3223 0.0000 0.0000 0.0000 -77114.2980 0.0000 -77114.2980 -77114.2980 0.0000 -4212.0236 -4211.4234 329585.6008 -4212.0236 -4211.4234 PRESSURE: 3999 -4368.5 -82.3437 -33.9737 -82.3437 -4349.13 11.1257 -33.9737 11.1257 -3887.88 GPRESSURE: 3999 -4376.87 -85.1863 -35.4106 -82.6305 -4356.51 10.4661 -35.1544 13.9604 -3895.1 ENERGY: 3999 2611.2211 3631.7921 5538.6426 9.4471 -91427.8103 2521.9843 0.0000 0.0000 0.0000 -77114.7231 0.0000 -77114.7231 -77114.7231 0.0000 -4201.8378 -4209.4926 329585.6008 -4201.8378 -4209.4926 PRESSURE: 4000 -4368.5 -82.3437 -33.9737 -82.3437 -4349.13 11.1257 -33.9737 11.1257 -3887.88 GPRESSURE: 4000 -4376.87 -85.1863 -35.4106 -82.6305 -4356.51 10.4661 -35.1544 13.9604 -3895.1 TIMING: 4000 CPU: 39.6262, 0.0096767/step Wall: 39.6262, 0.00967672/step, 0 hours remaining, 3646.230469 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 2611.2211 3631.7921 5538.6426 9.4471 -91427.8103 2521.9843 0.0000 0.0000 0.0000 -77114.7231 0.0000 -77114.7231 -77114.7231 0.0000 -4201.8378 -4209.4926 329585.6008 -4201.8378 -4209.4926 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: 61.781662 CPUTime: 61.781662 Memory: 3646.230469 MB End of program Application 6219010 resources: utime ~7888s, stime ~79s, Rss ~41868, inblocks ~97242, outblocks ~240508